Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 11-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 196.15989999999994 0 2 AuxInfo=1/0/N:8,15,30,26,22,24,20,21,3,5,13,2,12,14,19,7/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.2,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC3C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;s2;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-2.9122,2.472,-.8788;-1.2605,2.1509,-2.3504;-2.1073,3.0882,-1.3787;-1.484,3.5022,-.5676;-2.8,4.2339,-2.0648;-3.1691,5.0495,-1.3917;-2.9639,4.3061,-3.259;-.99,.8509,-1.4714;-1.9504,.4757,-1.0009;-.5619,.0513,-2.0961;-.2633,1.0745,-.6728;-.0713,2.7324,-3.0975;.3922,2.4524,-4.3592;.0472,1.6543,-5.606;.7516,3.699,-2.2985;.1995,4.6393,-2.1056;1.0001,3.3207,-1.2632;1.6769,3.9347,-2.8447;.8002,.3777,-5.9097;1.422,-.3198,-4.8605;.924,-.153,-7.203;2.1255,-1.4931,-5.0814;1.3482,.0829,-3.8375;1.6294,-1.3342,-7.4346;.4697,.3687,-8.0534;2.2306,-2.0169,-6.3696;2.5957,-2.0169,-4.2395;1.7069,-1.7271,-8.4504;2.785,-2.9418,-6.5554;-.9473,2.0746,-6.4972;-1.2186,1.4944,-7.3784;-1.4979,2.9988,-6.2905;-2.0603,1.7777,-3.0069; /usr/local/CompChem/Gaussian/g16/g16 Output=5_iso_D.log chk=5_iso_D.chk Mem=57428MB NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=( 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 3 3 5 5 8 8 8 12 12 13 14 14 15 15 15 19 19 20 20 21 21 22 22 24 24 26 30 30 3 3 8 12 33 4 5 6 7 9 10 11 13 15 14 19 30 16 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 1.1303 1.5937 1.5924 1.52 1.1 1.1035 1.5044 1.12 1.2075 1.1335 1.1013 1.1026 1.373 1.5 1.52 1.5129 1.4 1.1073 1.13 1.1 1.405 1.4035 1.3857 1.1019 1.3951 1.0963 1.3947 1.0974 1.4007 1.0919 1.0942 1.0894 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 3 8 8 12 1 1 1 2 2 4 3 3 6 2 2 2 9 9 10 2 2 13 12 13 13 19 12 12 12 16 16 17 14 14 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 14 14 31 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 8 8 8 8 8 8 12 12 12 13 14 14 14 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 8 12 33 12 33 33 2 4 5 4 5 5 6 7 7 9 10 11 10 11 11 13 15 15 14 19 30 30 16 17 18 17 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 32 32 103.5278 119.3621 100.2009 116.7909 100.1354 113.9084 109.1113 106.3587 106.7964 111.6364 114.4901 108.0332 115.6072 123.9917 120.4009 110.8227 110.2267 110.2562 108.9353 108.9558 107.5678 129.6265 114.4518 115.8281 141.6433 119.6509 121.718 118.6283 111.4959 113.1397 109.578 103.5536 108.9043 109.977 119.294 123.2287 117.4753 121.7365 118.8297 119.4335 121.1818 119.8903 118.9253 120.2321 119.9598 119.8066 120.233 119.6704 120.0961 119.1363 120.8284 120.0306 122.137 119.3548 118.4757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 8 12 12 12 33 33 33 3 3 3 12 12 12 33 33 33 3 3 8 8 33 33 1 1 2 2 4 4 2 15 2 2 2 13 13 13 12 12 13 13 30 30 13 13 19 19 14 14 21 21 14 14 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 5 5 5 5 5 5 13 13 15 15 15 15 15 15 14 14 19 19 19 19 30 30 30 30 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 1 4 5 1 4 5 1 4 5 9 10 11 9 10 11 9 10 11 13 15 13 15 13 15 6 7 6 7 6 7 14 14 16 17 18 16 17 18 19 30 20 21 20 21 31 32 31 32 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 -45.4222 71.8435 -165.0195 -177.2802 -60.0146 63.1225 57.7099 174.9756 -61.8874 49.3661 170.0382 -71.3511 -177.2844 -56.6123 61.9984 -53.8163 66.8559 -174.5335 -144.5586 39.1514 89.6563 -86.6337 -26.4148 157.2952 74.6574 -105.4744 -164.4586 15.4096 -39.4012 140.467 5.8907 -177.8614 -69.0752 47.1701 170.2849 114.0989 -129.6559 -6.541 -104.6798 75.9274 23.635 -155.8446 -156.9535 23.5669 -178.3167 -0.4219 2.2845 -179.8206 -179.9473 -0.1596 -0.438 179.3497 179.9766 0.5826 0.4881 -178.9059 -0.1512 -179.6967 -179.9377 0.5168 0.0451 179.7681 179.4449 -0.8322 0.694 179.9045 -179.7598 -0.5493 -0.642 -179.8589 179.6362 0.4193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 17 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00258 0.00424 0.00571 0.00675 0.00747 0.01291 0.01625 0.01789 0.02018 0.02048 0.02093 0.02105 0.02117 0.02128 0.02142 0.02167 0.02189 0.02214 0.02225 0.03458 0.03600 0.04134 0.04658 0.04931 0.05376 0.05475 0.05513 0.06198 0.06919 0.07333 0.07539 0.10016 0.13317 0.14995 0.15399 0.15930 0.15962 0.15999 0.16001 0.16004 0.16009 0.16013 0.16030 0.16089 0.16107 0.16155 0.16340 0.16967 0.19054 0.20351 0.21941 0.22006 0.22011 0.23471 0.23905 0.24207 0.24762 0.25080 0.26219 0.27096 0.28593 0.30271 0.30458 0.30642 0.31522 0.31574 0.31986 0.32387 0.32897 0.33264 0.33402 0.33489 0.33578 0.33684 0.33820 0.33964 0.34118 0.34253 0.34329 0.34592 0.34895 0.35327 0.40011 0.41660 0.42190 0.45119 0.45499 0.46218 0.47414 0.47568 0.63419 1.01235 -7.80608586e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.09071 2.88916 2.89460 2.89659 2.08045 2.08566 2.83515 2.11358 2.28057 2.08101 2.07950 2.08159 2.47428 2.85883 2.57427 2.83656 2.65291 2.08299 2.08138 2.07559 2.65020 2.64930 2.63370 2.06580 2.63587 2.06478 2.63759 2.06497 2.63628 2.06499 2.06472 2.06373 2.06405 1.93069 1.96089 1.88066 1.92913 1.88819 1.87122 1.91920 1.82297 1.83748 1.95994 2.02396 1.88587 1.99522 2.18776 2.09985 1.92929 1.93495 1.94726 1.88579 1.87908 1.88520 2.09464 2.06215 2.12624 3.10407 2.06670 2.11225 2.10423 1.92808 1.93765 1.94478 1.87276 1.88492 1.89327 2.10371 2.11127 2.06820 2.10869 2.08384 2.09063 2.10665 2.09166 2.08476 2.09795 2.08854 2.09669 2.09953 2.08753 2.09611 2.08535 2.09909 2.09874 2.11811 2.09865 2.06578 -0.90788 1.11389 -2.98930 -3.07291 -1.05114 1.12885 1.15289 -3.10852 -0.92853 1.01671 3.10751 -1.07370 -3.08334 -0.99254 1.10944 -1.03946 1.05134 -3.12987 -2.30512 0.85482 1.81216 -1.31108 -0.24216 2.91779 1.14859 -1.96414 -3.00912 0.16134 -0.79163 2.37883 0.36478 -2.79586 -1.22769 0.84776 2.96017 1.93260 -2.27513 -0.16272 -1.87949 1.25825 0.57522 -2.56295 -2.56253 0.58249 -3.08523 0.01717 0.05242 -3.12837 3.14127 0.00796 -0.00367 -3.13698 -3.14120 0.01694 0.00375 -3.12130 0.00110 -3.13601 3.13438 -0.00273 -0.00128 -3.13608 3.12384 -0.01097 0.00144 -3.14128 3.13854 -0.00418 -0.00136 3.14136 3.13342 -0.00705 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00005 -0.00001 0.00005 0.00000 0.00002 -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 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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 -0.00003 0.00005 0.00006 -0.00010 0.00002 -0.00000 0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00004 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00006 0.00004 -0.00006 0.00006 -0.00007 0.00003 0.00002 0.00002 -0.00000 0.00000 0.00004 -0.00001 -0.00004 -0.00004 -0.00001 0.00003 0.00002 0.00003 -0.00003 0.00002 -0.00002 0.00001 -0.00019 0.00008 -0.00002 -0.00007 0.00004 -0.00003 0.00002 -0.00004 -0.00001 0.00002 0.00006 -0.00006 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 -0.00000 0.00002 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00007 -0.00006 -0.00004 -0.00013 -0.00012 -0.00010 0.00020 0.00020 0.00018 0.00026 0.00026 0.00024 0.00032 0.00031 0.00029 -0.00001 -0.00022 -0.00004 -0.00025 -0.00002 -0.00023 0.00006 0.00026 -0.00002 0.00019 0.00001 0.00021 -0.00026 -0.00005 0.00007 0.00002 0.00004 -0.00015 -0.00019 -0.00017 -0.00020 -0.00030 0.00041 0.00037 0.00050 0.00046 0.00000 0.00013 -0.00009 0.00003 0.00005 0.00003 0.00009 0.00007 -0.00002 -0.00006 -0.00006 -0.00009 -0.00003 -0.00004 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00004 -0.00005 0.00000 -0.00005 0.00001 0.00008 0.00003 0.00005 -0.00000 0.00004 0.00004 -0.00003 0.00010 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00002 -0.00001 0.00003 -0.00004 0.00011 0.00002 0.00004 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00004 0.00007 0.00003 0.00008 -0.00008 0.00005 0.00001 -0.00002 -0.00004 0.00004 -0.00004 -0.00004 0.00002 0.00003 -0.00001 0.00004 -0.00003 -0.00002 -0.00001 0.00002 -0.00005 -0.00000 0.00005 -0.00040 0.00000 0.00000 -0.00000 -0.00004 -0.00000 0.00000 0.00006 -0.00001 -0.00001 -0.00008 0.00006 0.00002 -0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00008 0.00000 0.00007 -0.00000 0.00002 -0.00003 0.00003 0.00005 -0.00001 0.00010 0.00012 0.00007 0.00012 0.00012 0.00015 0.00005 0.00005 0.00009 0.00002 0.00002 0.00005 -0.00004 -0.00001 0.00004 0.00006 -0.00002 0.00000 0.00001 -0.00022 0.00008 -0.00016 0.00003 -0.00021 0.00019 0.00017 -0.00034 -0.00028 -0.00030 -0.00031 -0.00026 -0.00027 -0.00016 0.00029 0.00016 0.00005 -0.00028 -0.00039 -0.00010 -0.00030 0.00035 0.00015 -0.00015 -0.00014 -0.00004 -0.00002 0.00011 0.00016 -0.00000 0.00004 0.00004 0.00005 0.00002 0.00004 0.00004 0.00004 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00003 0.00001 0.00009 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00007 -0.00004 0.00012 -0.00001 0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00007 -0.00001 0.00001 0.00007 0.00001 -0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 -0.00005 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00003 0.00006 -0.00059 0.00008 -0.00002 -0.00007 -0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00010 -0.00000 0.00009 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00005 -0.00002 0.00001 -0.00003 0.00032 0.00032 0.00033 0.00032 0.00031 0.00032 0.00034 0.00033 0.00034 -0.00004 -0.00023 -0.00000 -0.00019 -0.00004 -0.00022 0.00008 0.00004 0.00006 0.00003 0.00004 0.00001 -0.00007 0.00012 -0.00027 -0.00026 -0.00026 -0.00046 -0.00045 -0.00045 -0.00036 -0.00001 0.00057 0.00041 0.00022 0.00007 -0.00010 -0.00017 0.00026 0.00018 -0.00010 -0.00011 0.00005 0.00004 0.00009 0.00010 -0.00006 -0.00005 0.00001 0.00001 0.00001 0.00002 0.00002 0.00004 0.00001 0.00003 -0.00005 0.00000 -0.00006 -0.00001 0.00004 -0.00001 0.00001 -0.00004 2.09072 2.88924 2.89463 2.89658 2.08044 2.08564 2.83516 2.11358 2.28057 2.08102 2.07951 2.08159 2.47435 2.85878 2.57439 2.83656 2.65293 2.08299 2.08138 2.07559 2.65020 2.64930 2.63369 2.06581 2.63589 2.06477 2.63760 2.06497 2.63626 2.06499 2.06472 2.06373 2.06404 1.93063 1.96088 1.88068 1.92920 1.88820 1.87120 1.91918 1.82301 1.83748 1.95992 2.02399 1.88583 1.99522 2.18777 2.09984 1.92924 1.93498 1.94727 1.88580 1.87910 1.88519 2.09461 2.06213 2.12630 3.10348 2.06679 2.11223 2.10416 1.92808 1.93761 1.94481 1.87278 1.88490 1.89328 2.10369 2.11127 2.06821 2.10868 2.08382 2.09065 2.10663 2.09167 2.08477 2.09795 2.08855 2.09668 2.09952 2.08752 2.09612 2.08536 2.09908 2.09875 2.11802 2.09865 2.06587 -0.90789 1.11391 -2.98932 -3.07296 -1.05115 1.12880 1.15287 -3.10851 -0.92856 1.01704 3.10783 -1.07337 -3.08302 -0.99223 1.10976 -1.03912 1.05167 -3.12952 -2.30516 0.85460 1.81216 -1.31126 -0.24220 2.91756 1.14866 -1.96410 -3.00906 0.16137 -0.79159 2.37884 0.36471 -2.79574 -1.22796 0.84750 2.95991 1.93215 -2.27558 -0.16317 -1.87984 1.25824 0.57579 -2.56253 -2.56230 0.58256 -3.08532 0.01699 0.05268 -3.12819 3.14117 0.00785 -0.00362 -3.13693 -3.14111 0.01704 0.00369 -3.12135 0.00111 -3.13600 3.13439 -0.00271 -0.00126 -3.13604 3.12385 -0.01094 0.00140 -3.14128 3.13848 -0.00419 -0.00132 3.14135 3.13343 -0.00709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.001353 0.000433 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.698068e-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 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 3 3 5 5 8 8 8 12 12 13 14 14 15 15 15 19 19 20 20 21 21 22 22 24 24 26 30 30 3 3 8 12 33 4 5 6 7 9 10 11 13 15 14 19 30 16 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 1.1064 1.5289 1.5318 1.5328 1.1009 1.1037 1.5003 1.1185 1.2068 1.1012 1.1004 1.1015 1.3093 1.5128 1.3622 1.501 1.4039 1.1023 1.1014 1.0984 1.4024 1.4019 1.3937 1.0932 1.3948 1.0926 1.3958 1.0927 1.3951 1.0927 1.0926 1.0921 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 3 8 8 12 1 1 1 2 2 4 3 3 6 2 2 2 9 9 10 2 2 13 12 13 13 19 12 12 12 16 16 17 14 14 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 14 14 31 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 8 8 8 8 8 8 12 12 12 13 14 14 14 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 8 12 33 12 33 33 2 4 5 4 5 5 6 7 7 9 10 11 10 11 11 13 15 15 14 19 30 30 16 17 18 17 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 32 32 110.6206 112.3505 107.754 110.5312 108.1851 107.213 109.9622 104.4482 105.2796 112.2962 115.9643 108.0522 114.3175 125.3495 120.3124 110.5402 110.8646 111.57 108.0481 107.6633 108.014 120.014 118.1527 121.8247 177.8504 118.4133 121.0228 120.5635 110.4708 111.0191 111.428 107.301 107.998 108.4765 120.534 120.9667 118.499 120.8188 119.3953 119.7842 120.7021 119.843 119.4482 120.2038 119.6644 120.1314 120.2941 119.6064 120.0983 119.4819 120.2692 120.2489 121.359 120.2438 118.3603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 8 12 12 12 33 33 33 3 3 3 12 12 12 33 33 33 3 3 8 8 33 33 1 1 2 2 4 4 2 15 2 2 2 13 13 13 12 12 13 13 30 30 13 13 19 19 14 14 21 21 14 14 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 5 5 5 5 5 5 13 13 15 15 15 15 15 15 14 14 19 19 19 19 30 30 30 30 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 1 4 5 1 4 5 1 4 5 9 10 11 9 10 11 9 10 11 13 15 13 15 13 15 6 7 6 7 6 7 14 14 16 17 18 16 17 18 19 30 20 21 20 21 31 32 31 32 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 -52.0176 63.8214 -171.2746 -176.065 -60.2259 64.6781 66.0559 -178.105 -53.201 58.2533 178.0471 -61.5183 -176.6623 -56.8685 63.5661 -59.5567 60.2371 -179.3283 -132.0737 48.9778 103.8293 -75.1192 -13.8746 167.1769 65.8092 -112.5368 -172.4098 9.2442 -45.3571 136.2968 20.9004 -160.1908 -70.3415 48.573 169.6051 110.73 -130.3554 -9.3233 -107.6867 72.0922 32.9579 -146.846 -146.822 33.3741 -176.7705 0.9836 3.0037 -179.2423 179.9813 0.4558 -0.21 -179.7355 -179.9775 0.9705 0.2147 -178.8373 0.0633 -179.6803 179.5869 -0.1567 -0.0731 -179.6844 178.9827 -0.6286 0.0826 -179.982 179.825 -0.2396 -0.0778 179.9869 179.5316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0229666545 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:8,15,30,26,22,24,20,21,3,5,13,2,12,14,19,7/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.2,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC3C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;s2;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-2.9122,2.472,-.8788;-1.2605,2.1509,-2.3504;-2.1073,3.0882,-1.3787;-1.484,3.5022,-.5676;-2.8,4.2339,-2.0648;-3.1691,5.0495,-1.3917;-2.9639,4.3061,-3.259;-.99,.8509,-1.4715;-1.9504,.4757,-1.0009;-.5619,.0513,-2.0961;-.2633,1.0745,-.6728;-.0713,2.7324,-3.0975;.3923,2.4524,-4.3592;.0472,1.6543,-5.606;.7516,3.699,-2.2985;.1995,4.6393,-2.1056;1.0001,3.3207,-1.2632;1.6769,3.9347,-2.8447;.8002,.3777,-5.9097;1.422,-.3198,-4.8605;.924,-.153,-7.203;2.1255,-1.4931,-5.0814;1.3482,.0829,-3.8375;1.6294,-1.3342,-7.4346;.4697,.3687,-8.0534;2.2306,-2.0169,-6.3696;2.5957,-2.0169,-4.2395;1.7069,-1.7271,-8.4504;2.785,-2.9418,-6.5554;-.9473,2.0746,-6.4972;-1.2186,1.4944,-7.3784;-1.4979,2.9988,-6.2905;-2.0603,1.7777,-3.0069; 0.000000 2.235386 0.000000 1.130331 1.593661 0.000000 1.788268 2.248161 1.103474 0.000000 2.126894 2.605901 1.504409 2.123374 0.000000 2.640543 3.600515 2.230285 2.431573 1.120018 0.000000 3.005373 2.893528 2.398476 3.174877 1.207546 2.020257 0.000000 2.583472 1.592352 2.502509 2.844368 3.882411 4.731065 4.362401 0.000000 2.219316 2.259103 2.644408 3.092776 3.997297 4.749502 4.560602 1.133475 0.000000 3.586881 2.227308 3.482194 3.885259 4.743884 5.681145 5.022538 1.101253 1.818690 0.000000 3.002054 2.228710 2.820228 2.719418 4.284230 4.976057 4.942204 1.102631 1.820035 1.778082 0.000000 3.614041 1.520040 2.688093 2.998091 3.281239 4.227835 3.296925 2.651050 3.608320 2.903778 2.943596 0.000000 4.799327 2.618778 3.941484 4.358754 4.316083 5.313584 3.988827 3.579741 4.546904 3.434748 3.989733 1.373050 0.000000 5.636778 3.543390 4.956569 5.580711 5.225019 6.295388 4.648384 4.337666 5.156237 3.906394 4.976787 2.732914 1.520000 0.000000 4.116434 2.539308 3.064684 2.834213 3.599259 4.244756 3.885405 3.439325 4.401717 3.882290 3.249809 1.500000 2.435132 3.951781 0.000000 3.985626 2.895486 2.873219 2.548058 3.027039 3.467750 3.383573 4.021071 4.814426 4.650765 3.869780 2.166441 3.146209 4.602850 1.107328 0.000000 4.021781 2.767852 3.118233 2.586084 3.989700 4.515279 4.546243 3.178649 4.107183 3.717876 2.643934 2.204312 3.272488 4.748167 1.129974 1.757694 0.000000 5.202351 3.471995 4.145542 3.919623 4.554166 5.180503 4.674082 4.302062 5.340620 4.544596 4.081941 2.136773 2.478219 3.934614 1.100000 1.795953 1.826512 0.000000 6.593792 4.478744 6.027412 6.596776 6.527981 7.615282 6.052033 4.808992 5.627798 4.062687 5.388964 3.769933 2.621926 1.512885 4.906517 5.743941 5.503734 4.776499 0.000000 6.514135 4.427279 6.016079 6.440617 6.810105 7.870187 6.572708 4.321325 5.186813 3.422816 4.724492 3.828089 2.999450 2.518486 4.812924 5.803169 5.135373 4.714799 1.404965 0.000000 7.848784 5.798973 7.322339 7.949060 7.714560 8.808554 7.110222 6.125514 6.864723 5.322641 6.749786 5.115819 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3.952814 3.256330 4.253816 3.619626 3.007095 1.512825 2.468203 3.715914 0.000000 3.908321 2.970909 2.854026 2.398404 3.133152 3.596657 3.552152 3.846450 4.701337 4.424142 3.581563 2.161023 3.133532 4.348970 1.102271 0.000000 4.069996 2.822664 3.219175 2.701705 4.157960 4.752867 4.688458 2.944494 3.912113 3.350828 2.352104 2.167271 3.244571 4.513990 1.101418 1.774887 0.000000 5.148688 3.541949 4.109512 3.837789 4.549959 5.223424 4.673601 4.129923 5.185934 4.274199 3.876068 2.170047 2.611844 3.587415 1.098354 1.780322 1.785015 0.000000 6.629312 4.518225 5.898248 6.423227 6.233802 7.312568 5.686091 4.957051 5.780095 4.288599 5.533800 3.639003 2.460649 1.501046 4.611884 5.447451 5.187529 4.368723 0.000000 6.417876 4.338553 5.845372 6.367529 6.474848 7.572531 6.114395 4.351014 5.079578 3.465462 4.954815 3.790648 2.942021 2.521691 4.820921 5.775649 5.126460 4.754671 1.402425 0.000000 7.997745 5.890501 7.229222 7.720019 7.458759 8.512337 6.817236 6.335534 7.169977 5.630466 6.857339 4.899081 3.678681 2.526695 5.697847 6.504720 6.309312 5.248720 1.401950 2.410085 0.000000 7.620695 5.592720 7.118035 7.603122 7.830711 8.926138 7.493831 5.357111 6.001244 4.343064 5.892089 5.103933 4.310206 3.806309 6.015130 7.025896 6.192605 5.865483 2.431442 1.393695 2.785606 0.000000 5.465426 3.457683 4.985050 5.528505 5.761315 6.849421 5.541596 3.319596 3.997203 2.414685 3.999697 3.204833 2.666241 2.722979 4.339305 5.277974 4.530212 4.509266 2.160282 1.093177 3.401954 2.156623 0.000000 8.992355 6.867397 8.292840 8.767740 8.662697 9.736950 8.078219 7.064909 7.850426 6.209576 7.562874 5.973946 4.843394 3.809727 6.738928 7.637154 7.202960 6.273078 2.430617 2.783479 1.394842 2.410577 3.876638 0.000000 8.407601 6.355371 7.567645 8.040791 7.603684 8.605814 6.862872 6.996793 7.861939 6.406763 7.493179 5.244132 3.981639 2.739187 5.938795 6.620203 6.680214 5.393105 2.164222 3.404446 1.092634 3.878093 4.310016 2.153599 0.000000 8.832771 6.747707 8.250532 8.722415 8.831372 9.926553 8.378617 6.653134 7.348876 5.674293 7.149760 6.065388 5.103698 4.315399 6.881503 7.870733 7.157898 6.546564 2.814363 2.418207 2.419696 1.395751 3.407026 1.395057 3.405175 0.000000 7.738115 5.838461 7.359872 7.825198 8.225961 9.306256 8.004843 5.326270 5.841295 4.242668 5.835303 5.569960 4.973976 4.675809 6.466414 7.502635 6.477037 6.425292 3.417270 2.154974 3.878314 1.092734 2.477528 3.403650 4.970817 2.161811 0.000000 10.031236 7.904416 9.302203 9.761827 9.602420 10.661294 8.964786 8.141557 8.939616 7.294146 8.614403 6.945067 5.784072 4.680960 7.633263 8.500655 8.129334 7.075739 3.416342 3.876189 2.155393 3.403542 4.969358 1.092747 2.471902 2.160845 4.310344 0.000000 9.773357 7.717227 9.233948 9.688917 9.872042 10.968290 9.443133 7.495589 8.141058 6.467728 7.959458 7.085418 6.170929 5.408003 7.858579 8.874290 8.059531 7.507415 3.906967 3.409460 3.410635 2.163170 4.309698 2.162330 4.306383 1.092604 2.495032 2.493471 0.000000 6.268524 4.520998 5.430457 6.044415 5.133161 6.097899 4.239384 5.627999 6.390375 5.415432 6.246743 3.596368 2.407854 1.403858 4.549819 4.918442 5.501407 4.384344 2.523292 3.732868 3.016772 4.905776 4.014008 4.385718 2.748615 5.174921 5.841827 5.050030 6.242693 0.000000 7.264389 5.520662 6.472225 7.121853 6.141786 7.096107 5.179291 6.554289 7.282323 6.237058 7.215860 4.641475 3.399693 2.181541 5.592810 5.989028 6.523903 5.344349 2.759626 4.041581 2.782230 5.004740 4.532091 4.056240 2.297162 5.016064 6.002971 4.549298 6.019746 1.092078 0.000000 5.927288 4.444115 5.062158 5.660575 4.498454 5.362986 3.517732 5.750802 6.472594 5.745792 6.330551 3.583311 2.665550 2.169901 4.425157 4.546380 5.459749 4.358076 3.519008 4.638029 4.085175 5.889644 4.743035 5.465259 3.738314 6.240486 6.776629 6.109220 7.315851 1.092248 1.875861 0.000000 2.514674 1.100927 2.139162 3.081533 2.753554 3.823060 2.725405 2.147301 2.485916 2.494806 3.079924 2.135484 2.528679 3.424531 3.498235 3.838722 3.852505 4.300745 4.259150 4.098355 5.627059 5.361417 3.242031 6.604460 6.098476 6.498876 5.634451 7.639266 7.473999 4.140081 5.045189 4.108366 0.000000 1.0329106 0.2662429 0.2352149 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= 323 323 323 323 323 MxSgAt= 33 MxSgA2= 33. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 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= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 1 0.8116 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.00066 0.05989 0.00131 0.00001 0.00003 -0.00006 -0.00032 -0.01053 0.00024 0.00012 0.00015 -0.02083 0.44793 -0.02725 0.05795 -0.00282 -0.00173 -0.00016 0.01627 -0.00741 -0.00783 0.00445 0.00056 0.00463 0.00051 -0.00546 -0.00024 -0.00023 0.00044 0.08001 -0.00484 -0.00541 -0.00138 2.95916 67.33181 1.47137 0.03930 0.02854 -0.25541 0.19207 -11.84210 1.09179 0.55093 0.69087 -23.42201 503.55881 -30.63437 65.14883 -12.60306 -7.71678 -0.70643 18.29003 -8.32482 -8.79874 5.00824 2.51137 5.20704 2.27889 -6.13784 -1.08270 -1.04528 1.98078 89.94393 -21.64862 -24.18007 -6.15119 1.05590 24.02566 0.52502 0.01402 0.01018 -0.09114 0.06854 -4.22556 0.38958 0.19658 0.24652 -8.35755 179.68230 -10.93111 23.24672 -4.49709 -2.75354 -0.25207 6.52634 -2.97050 -3.13961 1.78706 0.89612 1.85800 0.81317 -2.19014 -0.38633 -0.37298 0.70679 32.09423 -7.72477 -8.62805 -2.19490 0.98707 22.45947 0.49080 0.01311 0.00952 -0.08520 0.06407 -3.95010 0.36418 0.18377 0.23045 -7.81274 167.96914 -10.21853 21.73131 -4.20393 -2.57404 -0.23564 6.10090 -2.77686 -2.93494 1.67057 0.83770 1.73688 0.76016 -2.04736 -0.36115 -0.34867 0.66072 30.00207 -7.22120 -8.06560 -2.05182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.000259 0.017550 0.001297 -0.000739 0.000823 0.000134 0.001946 0.002474 -0.000818 -0.001461 -0.001238 -0.006564 0.482628 -0.062222 -0.023467 -0.003802 -0.004075 -0.001777 0.014102 -0.025347 -0.018048 0.008787 -0.003889 0.009090 -0.001695 -0.017613 -0.000238 -0.000528 -0.000753 0.029502 -0.014336 -0.002090 0.005029 -0.000942 -0.019002 -0.002416 -0.001056 -0.000940 -0.000210 -0.001489 -0.002830 -0.000169 0.000295 -0.000800 -0.078862 -0.036068 0.007066 -0.004777 0.001563 -0.003217 -0.002514 0.003808 0.013124 0.001157 0.000443 0.010849 -0.000968 0.001633 0.003149 0.001196 0.000034 -0.000764 -0.042025 -0.002817 0.017497 -0.005161 0.000683 0.001452 0.001118 0.001796 0.000117 0.000075 -0.000457 0.000356 0.000987 0.001166 0.002038 0.085426 -0.446559 0.055156 0.028244 0.002239 0.007291 0.004290 -0.017910 0.012223 0.016890 -0.009230 -0.006960 -0.008122 0.000063 0.014464 -0.000958 0.000494 0.001517 0.012522 0.017153 -0.015407 0.000132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.000083 0.021613 -0.001633 -0.000195 -0.001559 -0.000682 -0.000980 0.001827 0.000453 0.001529 -0.000011 0.093081 0.453557 -0.098474 0.004746 -0.002841 -0.000458 0.008738 0.016609 -0.021985 -0.025298 0.009979 -0.004775 0.010754 -0.002363 -0.021280 -0.000835 0.000005 0.000275 0.205123 0.018669 -0.014837 0.004205 -0.001614 -0.034725 -0.003410 -0.001341 -0.001318 -0.000836 -0.000848 -0.002270 -0.000925 -0.000969 -0.000941 -0.071863 -0.110962 0.138136 0.003653 -0.001600 0.001282 0.005753 -0.006027 0.003534 0.000612 -0.002791 0.001494 -0.003446 -0.002855 0.005919 0.000607 -0.000691 0.000468 -0.223243 0.004202 -0.007768 -0.002899 0.000052 -0.015814 0.001184 0.001159 0.001147 0.000648 0.000683 0.003731 -0.001027 -0.003658 -0.001558 0.063726 -0.162637 0.112982 0.033509 0.005309 0.000674 0.010739 0.002706 0.003600 0.003378 -0.002185 -0.005271 -0.000034 0.005025 0.004325 -0.000988 0.001490 -0.000040 -0.188707 0.018780 0.000925 -0.000506 0.7027 -0.3592 0.6141 0.2668 0.9332 0.2406 -0.6595 -0.0052 0.7517 -0.0012 -9.0E-4 0.0021 -0.637 -0.483 1.12 -0.227 -0.172 0.4 -0.212 -0.161 0.374 1 H 1 -0.4544 0.889 -0.0564 0.4977 0.3058 0.8116 0.7388 0.3407 -0.5814 -0.029 -0.0258 0.0548 -3.898 -3.462 7.36 -1.391 -1.235 2.626 -1.3 -1.155 2.455 2 C 13 0.3945 0.9168 0.0624 0.5958 -0.3069 0.7422 0.6996 -0.2556 -0.6673 -0.003 -0.0021 0.0051 -0.408 -0.283 0.691 -0.145 -0.101 0.246 -0.136 -0.094 0.23 3 C 13 -0.5148 0.7306 -0.4486 0.7781 0.6179 0.1133 -0.36 0.2907 0.8865 -0.0016 -0.0011 0.0027 -0.87 -0.581 1.451 -0.31 -0.207 0.518 -0.29 -0.194 0.484 4 H 1 0.3825 0.8891 -0.2513 0.5929 -0.0276 0.8048 0.7087 -0.4568 -0.5377 -0.0019 -9.0E-4 0.0028 -0.26 -0.12 0.38 -0.093 -0.043 0.135 -0.087 -0.04 0.127 5 C 13 0.6849 0.7164 0.133 0.3682 -0.4978 0.7853 0.6288 -0.4888 -0.6047 -7.0E-4 -7.0E-4 0.0015 -0.396 -0.388 0.784 -0.141 -0.138 0.28 -0.132 -0.129 0.261 6 H 1 0.1602 0.926 -0.3417 0.3894 0.2588 0.884 0.907 -0.2747 -0.3191 -0.0019 -6.0E-4 0.0025 0.138 0.046 -0.184 0.049 0.016 -0.066 0.046 0.015 -0.061 7 O 17 -0.3077 0.7769 -0.5494 0.5544 0.6156 0.5601 0.7733 -0.1322 -0.6201 -0.0062 0.0022 0.004 -0.831 0.296 0.534 -0.296 0.106 0.191 -0.277 0.099 0.178 8 C 13 0.9267 -0.0347 0.3742 -0.1457 0.8846 0.443 -0.3464 -0.4651 0.8147 -0.0012 -8.0E-4 0.002 -0.645 -0.405 1.049 -0.23 -0.144 0.374 -0.215 -0.135 0.35 9 H 1 -0.3611 0.7497 0.5546 0.894 0.1091 0.4346 -0.2653 -0.6528 0.7096 -0.0031 -0.0017 0.0049 -1.679 -0.931 2.611 -0.599 -0.332 0.932 -0.56 -0.311 0.871 10 H 1 0.6601 0.6276 0.4127 0.7229 -0.6801 -0.1221 -0.204 -0.3789 0.9027 -0.0018 -0.0011 0.0029 -0.98 -0.57 1.55 -0.35 -0.203 0.553 -0.327 -0.19 0.517 11 H 1 -0.5591 0.757 -0.3381 0.7097 0.6478 0.277 -0.4288 0.0851 0.8994 -0.1761 0.0504 0.1257 -23.626 6.757 16.869 -8.43 2.411 6.019 -7.881 2.254 5.627 12 C 13 -0.0761 0.3905 0.9174 -0.5212 0.7688 -0.3705 0.85 0.5064 -0.145 -0.5066 -0.2652 0.7718 -67.978 -35.588 103.566 -24.256 -12.699 36.955 -22.675 -11.871 34.546 13 C 13 0.6864 0.5109 -0.5174 -0.6386 0.7639 -0.0928 0.3479 0.3942 0.8507 -0.2397 0.0757 0.164 -32.159 10.152 22.006 -11.475 3.623 7.852 -10.727 3.386 7.341 14 C 13 -0.555 0.7271 -0.4041 0.8283 0.4383 -0.3491 0.0767 0.5285 0.8455 -0.027 -0.0225 0.0495 -3.626 -3.019 6.645 -1.294 -1.077 2.371 -1.21 -1.007 2.217 15 C 13 0.8496 0.4979 -0.1741 0.4614 -0.5416 0.7027 -0.2556 0.6773 0.6899 -0.0051 -0.0029 0.008 -2.742 -1.549 4.292 -0.978 -0.553 1.531 -0.915 -0.517 1.432 16 H 1 0.907 0.4031 -0.1222 -0.4071 0.9133 -0.009 0.1079 0.0579 0.9925 -0.0045 -0.003 0.0075 -2.375 -1.611 3.986 -0.847 -0.575 1.422 -0.792 -0.537 1.329 17 H 1 -0.4712 0.8065 -0.3571 0.7494 0.1526 -0.6443 0.4652 0.5712 0.6763 -0.0124 -0.0049 0.0173 -6.602 -2.638 9.24 -2.356 -0.941 3.297 -2.202 -0.88 3.082 18 H 1 0.2998 -0.3017 0.905 -0.5041 0.7553 0.4188 0.8099 0.5818 -0.0743 -0.0208 -0.0058 0.0266 -2.792 -0.775 3.568 -0.996 -0.277 1.273 -0.931 -0.259 1.19 19 C 13 0.905 0.414 -0.0977 0.1569 -0.1115 0.9813 -0.3954 0.9034 0.1659 -0.0358 0.0124 0.0234 -4.802 1.661 3.141 -1.713 0.593 1.121 -1.602 0.554 1.048 20 C 13 0.821 0.569 -0.0462 0.3642 -0.4598 0.8099 -0.4396 0.6818 0.5847 -0.0356 0.0152 0.0204 -4.779 2.046 2.733 -1.705 0.73 0.975 -1.594 0.683 0.912 21 C 13 0.0734 0.1398 0.9874 -0.5628 0.8232 -0.0747 0.8233 0.5502 -0.1391 -0.0097 -0.0062 0.0159 -1.308 -0.829 2.137 -0.467 -0.296 0.763 -0.436 -0.277 0.713 22 C 13 -0.0542 0.2511 0.9665 0.9604 0.278 -0.0184 -0.2733 0.9272 -0.2562 -0.0084 -0.0053 0.0137 -4.489 -2.828 7.316 -1.602 -1.009 2.611 -1.497 -0.943 2.441 23 H 1 0.4165 -0.4941 0.7631 -0.3417 0.6927 0.6351 0.8425 0.5253 -0.1197 -0.01 -0.0063 0.0163 -1.339 -0.846 2.185 -0.478 -0.302 0.78 -0.447 -0.282 0.729 24 C 13 0.3791 -0.4947 0.782 0.8466 0.5266 -0.0773 -0.3736 0.6914 0.6184 -0.0045 -0.0029 0.0074 -2.401 -1.55 3.951 -0.857 -0.553 1.41 -0.801 -0.517 1.318 25 H 1 0.8369 0.5249 -0.1553 0.3498 -0.2946 0.8893 -0.4211 0.7986 0.4301 -0.0321 0.0154 0.0167 -4.302 2.061 2.241 -1.535 0.735 0.8 -1.435 0.688 0.747 26 C 13 -0.293 0.2542 0.9217 0.8653 0.4806 0.1425 -0.4067 0.8393 -0.3608 -0.0014 -6.0E-4 0.002 -0.76 -0.321 1.081 -0.271 -0.115 0.386 -0.253 -0.107 0.36 27 H 1 0.4615 -0.6229 0.6316 0.8603 0.488 -0.1473 -0.2165 0.6114 0.7611 -0.0015 -4.0E-4 0.0019 -0.79 -0.217 1.007 -0.282 -0.077 0.359 -0.263 -0.072 0.336 28 H 1 0.7431 -0.6535 -0.1438 0.6401 0.7569 -0.1319 0.195 0.006 0.9808 -0.0011 -5.0E-4 0.0016 -0.579 -0.279 0.859 -0.207 -0.1 0.306 -0.193 -0.093 0.286 29 H 1 -0.6238 0.7808 0.0356 0.4778 0.3448 0.808 0.6186 0.521 -0.5881 -0.2145 -0.2 0.4145 -28.785 -26.839 55.624 -10.271 -9.577 19.848 -9.602 -8.953 18.554 30 C 13 0.7365 -0.648 0.1939 0.609 0.5107 -0.6068 0.2942 0.565 0.7708 -0.0297 -0.0029 0.0325 -15.823 -1.531 17.353 -5.646 -0.546 6.192 -5.278 -0.511 5.788 31 H 1 0.5153 0.1833 0.8371 0.7043 0.4659 -0.5356 -0.4882 0.8656 0.111 -0.02 -0.006 0.026 -10.664 -3.199 13.863 -3.805 -1.142 4.947 -3.557 -1.067 4.624 32 H 1 -2.00206051e-01 -4.77617843e-01 1.42485141e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 6 6 1 6 1 8 6 1 1 1 6 6 6 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 1 1 1 0.012100339 0.008701969 -0.007782850 -0.044736007 -0.029433041 0.027407258 0.014637767 -0.003797942 -0.011977380 -0.001507684 -0.000701833 0.001444765 0.003155921 -0.001550591 -0.001325680 -0.000946563 -0.001978886 -0.000237393 -0.000985278 0.001686508 0.000103412 0.001971402 0.012496710 -0.007991130 0.017425553 0.008086852 -0.009980311 -0.000899062 -0.000562566 0.000346187 -0.001322662 -0.001474606 0.001611656 0.020733066 -0.003685274 -0.028799125 -0.047075207 -0.030788709 -0.000365930 -0.012777284 0.021479897 0.006053689 0.005965270 0.005771280 0.018586749 0.000707426 -0.000982112 -0.003781299 -0.001498231 0.000811975 -0.016834682 0.000836484 0.002462482 0.004630143 0.003645714 0.005888780 0.010957781 -0.003447619 0.009633261 0.008405505 -0.002932716 0.004118293 -0.003803399 0.003935412 -0.008814431 0.001180199 0.000535686 -0.002211854 -0.005304609 -0.000022148 -0.001912119 0.005355219 0.001781927 -0.001090286 0.001639550 -0.000939511 0.002345786 -0.005333870 -0.001423692 0.001996814 -0.002069855 0.000197804 0.000278645 -0.000499673 -0.000566502 0.000945113 0.000763039 0.025813232 0.000784128 0.034259331 -0.000067135 -0.001380090 -0.000787636 0.000394703 -0.001099245 -0.001392735 0.007309597 0.003975093 -0.014476927 0.047075207 0.011706778 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.8019 0.8052 0.8053 0.8068 0.8073 0.8046 0.8015 0.7932 0.7943 0.7935 0.7942 0.7944 0.7943 0.7942 0.7942 open 1 1 1 -656.290279139334 -656.290282310768 -0.000003171435 -656.290282537478 -0.000000226709 -656.290282551157 -0.000000013680 -656.290282558181 -0.000000007024 -656.290282558988 -0.000000000808 -656.290282559312 -0.000000000323 -656.290282559380 -0.000000000068 -656.290282559408 -0.000000000028 -656.290282559390 0.000000000017 -656.290282559 10 0.7942 6.488497027205e+02 -3.525769925096e+03 1.218253045947e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526982793 LenY= 7526876727 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. 0.7942 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.00051 0.05379 0.00072 0.00001 0.00052 -0.00004 -0.00004 -0.00400 0.00035 0.00011 0.00005 -0.04618 0.11644 -0.08104 0.05232 -0.00119 -0.00065 -0.00037 0.01613 -0.00639 -0.00759 0.00365 0.00048 0.00354 0.00045 -0.00386 -0.00021 -0.00019 0.00038 0.13488 -0.01004 -0.00991 -0.00034 2.26181 60.46990 0.81033 0.03272 0.58673 -0.18571 0.02456 -4.49237 1.54364 0.48872 0.23248 -51.91043 130.89680 -91.10091 58.81727 -5.31104 -2.90200 -1.65573 18.12922 -7.17991 -8.53631 4.10762 2.14899 3.97499 2.02157 -4.33516 -0.92023 -0.83818 1.69567 151.62563 -44.89696 -44.30183 -1.51687 0.80707 21.57716 0.28915 0.01168 0.20936 -0.06627 0.00877 -1.60299 0.55081 0.17439 0.08295 -18.52293 46.70723 -32.50707 20.98746 -1.89511 -1.03551 -0.59081 6.46896 -2.56197 -3.04597 1.46570 0.76681 1.41837 0.72135 -1.54689 -0.32836 -0.29908 0.60506 54.10380 -16.02035 -15.80799 -0.54126 0.75446 20.17059 0.27030 0.01092 0.19571 -0.06195 0.00819 -1.49849 0.51490 0.16302 0.07755 -17.31546 43.66247 -30.38799 19.61933 -1.77157 -0.96800 -0.55229 6.04726 -2.39496 -2.84741 1.37016 0.71683 1.32591 0.67432 -1.44605 -0.30696 -0.27959 0.56562 50.57687 -14.97601 -14.77750 -0.50597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.000301 -0.007036 -0.000626 -0.001137 0.000324 -0.000101 0.002029 -0.001555 -0.001125 -0.002081 -0.001079 -0.020830 0.274639 -0.097740 -0.011803 -0.002815 -0.002212 0.002399 0.011156 -0.015908 -0.006910 0.005471 -0.003182 0.006815 0.002069 -0.012942 -0.000549 0.000311 -0.000490 0.325920 -0.020948 0.007129 0.002797 -0.000970 -0.024527 -0.001181 -0.000491 -0.000635 -0.000093 -0.001538 -0.000145 -0.000639 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AuxInfo=1/0/N:8,15,30,26,22,24,20,21,3,5,13,2,12,14,19,7/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.2,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC3C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;s2;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-2.7132,2.6367,-.617;-1.2718,1.9855,-2.1051;-2.0313,3.0858,-1.3635;-1.3603,3.731,-.7705;-2.8987,3.9702,-2.2098;-3.3351,4.8444,-1.6654;-3.1607,3.7844,-3.3731;-.6027,1.0291,-1.1132;-1.3532,.5776,-.4456;-.0838,.2156,-1.6422;.1349,1.5504,-.4827;-.2392,2.5502,-3.0872;-.1826,2.093,-4.3128;-.1716,1.6004,-5.5828;.71,3.6178,-2.5893;.1707,4.5638,-2.4182;1.1679,3.3239,-1.6317;1.5124,3.8109,-3.314;.6443,.3727,-5.8657;.8016,-.6194,-4.887;1.2688,.1919,-7.1078;1.5576,-1.7618,-5.1433;.3175,-.4955,-3.9147;2.0254,-.9514,-7.3649;1.1766,.9598,-7.8796;2.1723,-1.9331,-6.3847;1.6633,-2.5254,-4.3689;2.5086,-1.0715,-8.3376;2.765,-2.8284,-6.5869;-.9078,2.2195,-6.6053;-.9448,1.8,-7.613;-1.4899,3.1198,-6.3965;-2.0031,1.412,-2.6953; Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:8,15,30,26,22,24,20,21,3,5,13,2,12,14,19,7/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.2,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC3C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;s2;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-2.7132,2.6367,-.617;-1.2718,1.9855,-2.1051;-2.0313,3.0858,-1.3635;-1.3603,3.731,-.7705;-2.8987,3.9702,-2.2098;-3.3351,4.8444,-1.6654;-3.1607,3.7844,-3.3731;-.6027,1.0291,-1.1132;-1.3532,.5776,-.4456;-.0838,.2156,-1.6422;.1349,1.5504,-.4827;-.2392,2.5502,-3.0872;-.1826,2.093,-4.3128;-.1716,1.6004,-5.5828;.71,3.6178,-2.5893;.1707,4.5638,-2.4182;1.1679,3.3239,-1.6317;1.5124,3.8109,-3.314;.6443,.3727,-5.8657;.8016,-.6194,-4.887;1.2688,.1919,-7.1078;1.5576,-1.7618,-5.1433;.3175,-.4955,-3.9147;2.0254,-.9514,-7.3649;1.1766,.9598,-7.8796;2.1723,-1.9331,-6.3847;1.6633,-2.5254,-4.3689;2.5086,-1.0715,-8.3376;2.765,-2.8284,-6.5869;-.9078,2.2195,-6.6053;-.9448,1.8,-7.613;-1.4899,3.1198,-6.3965;-2.0031,1.412,-2.6953; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_iso_D.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 3 3 5 5 8 8 8 12 12 13 14 14 15 15 15 19 19 20 20 21 21 22 22 24 24 26 30 30 3 3 8 12 33 4 5 6 7 9 10 11 13 15 14 19 30 16 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 1.1064 1.5289 1.5318 1.5328 1.1009 1.1037 1.5003 1.1185 1.2068 1.1012 1.1004 1.1015 1.3093 1.5128 1.3622 1.501 1.4039 1.1023 1.1014 1.0984 1.4024 1.4019 1.3937 1.0932 1.3948 1.0926 1.3958 1.0927 1.3951 1.0927 1.0926 1.0921 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 3 8 8 12 1 1 1 2 2 4 3 3 6 2 2 2 9 9 10 2 2 13 12 13 13 19 12 12 12 16 16 17 14 14 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 14 14 31 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 8 8 8 8 8 8 12 12 12 13 14 14 14 15 15 15 15 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 8 12 12 12 33 33 33 3 3 3 12 12 12 33 33 33 3 3 8 8 33 33 1 1 2 2 4 4 2 15 2 2 2 13 13 13 12 12 13 13 30 30 13 13 19 19 14 14 21 21 14 14 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 5 5 5 5 5 5 13 13 15 15 15 15 15 15 14 14 19 19 19 19 30 30 30 30 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 1 4 5 1 4 5 1 4 5 9 10 11 9 10 11 9 10 11 13 15 13 15 13 15 6 7 6 7 6 7 14 14 16 17 18 16 17 18 19 30 20 21 20 21 31 32 31 32 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 -52.0176 63.8214 -171.2746 -176.065 -60.2259 64.6781 66.0559 -178.105 -53.201 58.2533 178.0471 -61.5183 -176.6623 -56.8685 63.5661 -59.5567 60.2371 -179.3283 -132.0737 48.9778 103.8293 -75.1192 -13.8746 167.1769 65.8092 -112.5368 -172.4098 9.2442 -45.3571 136.2968 20.9004 -160.1908 -70.3415 48.573 169.6051 110.73 -130.3554 -9.3233 -107.6867 72.0922 32.9579 -146.846 -146.822 33.3741 -176.7705 0.9836 3.0037 -179.2423 179.9813 0.4558 -0.21 -179.7355 -179.9775 0.9705 0.2147 -178.8373 0.0633 -179.6803 179.5869 -0.1567 -0.0731 -179.6844 178.9827 -0.6286 0.0826 -179.982 179.825 -0.2396 -0.0778 179.9869 179.5316 -0.4038 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00002 0.00186 0.00200 0.00233 0.00326 0.00550 0.00780 0.01514 0.01762 0.01852 0.01944 0.02052 0.02203 0.02399 0.02518 0.02646 0.02718 0.02829 0.02997 0.03023 0.03102 0.03820 0.04080 0.04246 0.04434 0.04485 0.04756 0.05200 0.05267 0.05348 0.05725 0.06029 0.07693 0.10032 0.10734 0.11216 0.11342 0.11688 0.11919 0.12036 0.12117 0.12391 0.12697 0.13395 0.13727 0.13936 0.14209 0.14733 0.15321 0.16804 0.17797 0.18175 0.18535 0.19261 0.19665 0.19823 0.20788 0.21662 0.22777 0.25938 0.29186 0.29802 0.30438 0.30910 0.31066 0.32240 0.33222 0.33587 0.33970 0.33974 0.34097 0.34224 0.34305 0.34364 0.34593 0.34757 0.35011 0.35793 0.36315 0.36353 0.36490 0.36564 0.36739 0.36960 0.37700 0.43062 0.44048 0.48905 0.49020 0.52510 0.54974 0.68865 0.91290 Angle between quadratic step and forces= 86.30 degrees. 1 2 3 4 0.00384768 0.00024808 0.00000244 0.00000000 0.00041501 0.00000028 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.09071 2.88916 2.89460 2.89659 2.08045 2.08566 2.83515 2.11358 2.28057 2.08101 2.07950 2.08159 2.47428 2.85883 2.57427 2.83656 2.65291 2.08299 2.08138 2.07559 2.65020 2.64930 2.63370 2.06580 2.63587 2.06478 2.63759 2.06497 2.63628 2.06499 2.06472 2.06373 2.06405 1.93069 1.96089 1.88066 1.92913 1.88819 1.87122 1.91920 1.82297 1.83748 1.95994 2.02396 1.88587 1.99522 2.18776 2.09985 1.92929 1.93495 1.94726 1.88579 1.87908 1.88520 2.09464 2.06215 2.12624 3.10407 2.06670 2.11225 2.10423 1.92808 1.93765 1.94478 1.87276 1.88492 1.89327 2.10371 2.11127 2.06820 2.10869 2.08384 2.09063 2.10665 2.09166 2.08476 2.09795 2.08854 2.09669 2.09953 2.08753 2.09611 2.08535 2.09909 2.09874 2.11811 2.09865 2.06578 -0.90788 1.11389 -2.98930 -3.07291 -1.05114 1.12885 1.15289 -3.10852 -0.92853 1.01671 3.10751 -1.07370 -3.08334 -0.99254 1.10944 -1.03946 1.05134 -3.12987 -2.30512 0.85482 1.81216 -1.31108 -0.24216 2.91779 1.14859 -1.96414 -3.00912 0.16134 -0.79163 2.37883 0.36478 -2.79586 -1.22769 0.84776 2.96017 1.93260 -2.27513 -0.16272 -1.87949 1.25825 0.57522 -2.56295 -2.56253 0.58249 -3.08523 0.01717 0.05242 -3.12837 3.14127 0.00796 -0.00367 -3.13698 -3.14120 0.01694 0.00375 -3.12130 0.00110 -3.13601 3.13438 -0.00273 -0.00128 -3.13608 3.12384 -0.01097 0.00144 -3.14128 3.13854 -0.00418 -0.00136 3.14136 3.13342 -0.00705 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00005 -0.00001 0.00005 0.00000 0.00002 -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 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.06497 2.63626 2.06499 2.06473 2.06373 2.06403 1.93056 1.96101 1.88080 1.92893 1.88826 1.87123 1.91924 1.82295 1.83769 1.95983 2.02415 1.88555 1.99514 2.18786 2.09984 1.92941 1.93490 1.94709 1.88585 1.87916 1.88518 2.09464 2.06206 2.12631 3.10360 2.06687 2.11204 2.10426 1.92788 1.93764 1.94484 1.87285 1.88493 1.89332 2.10359 2.11137 2.06823 2.10868 2.08379 2.09069 2.10662 2.09168 2.08477 2.09794 2.08857 2.09667 2.09953 2.08751 2.09613 2.08537 2.09906 2.09875 2.11792 2.09865 2.06596 -0.90928 1.11243 -2.99114 -3.07404 -1.05233 1.12728 1.15159 -3.10988 -0.93027 1.01593 3.10684 -1.07454 -3.08420 -0.99329 1.10851 -1.04038 1.05053 -3.13085 -2.31034 0.85100 1.80718 -1.31467 -0.24713 2.91421 1.14644 -1.96672 -3.01094 0.15909 -0.79372 2.37631 0.50549 -2.65660 -1.22881 0.84663 2.95913 1.93291 -2.27484 -0.16233 -2.01954 1.11825 0.57488 -2.56325 -2.56292 0.58213 -3.08493 0.01724 0.05278 -3.12824 3.14139 0.00804 -0.00358 -3.13693 -3.14131 0.01691 0.00368 -3.12130 0.00107 -3.13602 3.13438 -0.00271 -0.00127 -3.13602 3.12377 -0.01099 0.00142 -3.14125 3.13849 -0.00418 -0.00132 3.14135 3.13341 -0.00711 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.014582 0.003914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.395746e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0233698004 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 2.171734 0.000000 1.106355 1.528876 0.000000 1.746843 2.199080 1.103682 0.000000 2.085608 2.568430 1.500298 2.120200 0.000000 2.521863 3.552997 2.209941 2.437243 1.118459 0.000000 3.018892 2.900374 2.408820 3.165094 1.206826 2.017398 0.000000 2.699038 1.531757 2.516596 2.826977 3.888968 4.725159 4.386639 0.000000 2.473595 2.177764 2.755523 3.170076 4.124355 4.860114 4.703278 1.101223 0.000000 3.718422 2.181261 3.479651 3.840236 4.726773 5.656554 5.019932 1.100427 1.781715 0.000000 3.051213 2.190953 2.797375 2.659619 4.247441 4.928472 4.920007 1.101533 1.778254 1.781581 0.000000 3.497143 1.532808 2.543478 2.831633 3.139848 4.107161 3.184376 2.518467 3.479936 2.749947 2.814761 0.000000 4.512058 2.464073 3.619598 4.076505 3.914500 4.951419 3.551518 3.397941 4.315304 3.265888 3.881335 1.309333 0.000000 5.673891 3.667819 4.844293 5.395437 4.942638 5.989690 4.311332 4.526581 5.369651 4.177710 5.109552 2.671110 1.362247 0.000000 4.070774 2.612725 3.049625 2.758114 3.645625 4.326755 3.952814 3.256330 4.253816 3.619626 3.007095 1.512825 2.468203 3.715914 0.000000 3.908321 2.970909 2.854026 2.398404 3.133152 3.596657 3.552152 3.846450 4.701337 4.424142 3.581563 2.161023 3.133532 4.348970 1.102271 0.000000 4.069996 2.822664 3.219175 2.701705 4.157960 4.752867 4.688458 2.944494 3.912113 3.350828 2.352104 2.167271 3.244571 4.513990 1.101418 1.774887 0.000000 5.148688 3.541949 4.109512 3.837789 4.549959 5.223424 4.673601 4.129923 5.185934 4.274199 3.876068 2.170047 2.611844 3.587415 1.098354 1.780322 1.785015 0.000000 6.629312 4.518225 5.898248 6.423227 6.233802 7.312568 5.686091 4.957051 5.780095 4.288599 5.533800 3.639003 2.460649 1.501046 4.611884 5.447451 5.187529 4.368723 0.000000 6.417876 4.338553 5.845372 6.367529 6.474848 7.572531 6.114395 4.351014 5.079578 3.465462 4.954815 3.790648 2.942021 2.521691 4.820921 5.775649 5.126460 4.754671 1.402425 0.000000 7.997745 5.890501 7.229222 7.720019 7.458759 8.512337 6.817236 6.335534 7.169977 5.630466 6.857339 4.899081 3.678681 2.526695 5.697847 6.504720 6.309312 5.248720 1.401950 2.410085 0.000000 7.620695 5.592720 7.118035 7.603122 7.830711 8.926138 7.493831 5.357111 6.001244 4.343064 5.892089 5.103933 4.310206 3.806309 6.015130 7.025896 6.192605 5.865483 2.431442 1.393695 2.785606 0.000000 5.465426 3.457683 4.985050 5.528505 5.761315 6.849421 5.541596 3.319596 3.997203 2.414685 3.999697 3.204833 2.666241 2.722979 4.339305 5.277974 4.530212 4.509266 2.160282 1.093177 3.401954 2.156623 0.000000 8.992355 6.867397 8.292840 8.767740 8.662697 9.736950 8.078219 7.064909 7.850426 6.209576 7.562874 5.973946 4.843394 3.809727 6.738928 7.637154 7.202960 6.273078 2.430617 2.783479 1.394842 2.410577 3.876638 0.000000 8.407601 6.355371 7.567645 8.040791 7.603684 8.605814 6.862872 6.996793 7.861939 6.406763 7.493179 5.244132 3.981639 2.739187 5.938795 6.620203 6.680214 5.393105 2.164222 3.404446 1.092634 3.878093 4.310016 2.153599 0.000000 8.832771 6.747707 8.250532 8.722415 8.831372 9.926553 8.378617 6.653134 7.348876 5.674293 7.149760 6.065388 5.103698 4.315399 6.881503 7.870733 7.157898 6.546564 2.814363 2.418207 2.419696 1.395751 3.407026 1.395057 3.405175 0.000000 7.738115 5.838461 7.359872 7.825198 8.225961 9.306256 8.004843 5.326270 5.841295 4.242668 5.835303 5.569960 4.973976 4.675809 6.466414 7.502635 6.477037 6.425292 3.417270 2.154974 3.878314 1.092734 2.477528 3.403650 4.970817 2.161811 0.000000 10.031236 7.904416 9.302203 9.761827 9.602420 10.661294 8.964786 8.141557 8.939616 7.294146 8.614403 6.945067 5.784072 4.680960 7.633263 8.500655 8.129334 7.075739 3.416342 3.876189 2.155393 3.403542 4.969358 1.092747 2.471902 2.160845 4.310344 0.000000 9.773357 7.717227 9.233948 9.688917 9.872042 10.968290 9.443133 7.495589 8.141058 6.467728 7.959458 7.085418 6.170929 5.408003 7.858579 8.874290 8.059531 7.507415 3.906967 3.409460 3.410635 2.163170 4.309698 2.162330 4.306383 1.092604 2.495032 2.493471 0.000000 6.268524 4.520998 5.430457 6.044415 5.133161 6.097899 4.239384 5.627999 6.390375 5.415432 6.246743 3.596368 2.407854 1.403858 4.549819 4.918442 5.501407 4.384344 2.523292 3.732868 3.016772 4.905776 4.014008 4.385718 2.748615 5.174921 5.841827 5.050030 6.242693 0.000000 7.264389 5.520662 6.472225 7.121853 6.141786 7.096107 5.179291 6.554289 7.282323 6.237058 7.215860 4.641475 3.399693 2.181541 5.592810 5.989028 6.523903 5.344349 2.759626 4.041581 2.782230 5.004740 4.532091 4.056240 2.297162 5.016064 6.002971 4.549298 6.019746 1.092078 0.000000 5.927288 4.444115 5.062158 5.660575 4.498454 5.362986 3.517732 5.750802 6.472594 5.745792 6.330551 3.583311 2.665550 2.169901 4.425157 4.546380 5.459749 4.358076 3.519008 4.638029 4.085175 5.889644 4.743035 5.465259 3.738314 6.240486 6.776629 6.109220 7.315851 1.092248 1.875861 0.000000 2.514674 1.100927 2.139162 3.081533 2.753554 3.823060 2.725405 2.147301 2.485916 2.494806 3.079924 2.135484 2.528679 3.424531 3.498235 3.838722 3.852505 4.300745 4.259150 4.098355 5.627059 5.361417 3.242031 6.604460 6.098476 6.498876 5.634451 7.639266 7.473999 4.140081 5.045189 4.108366 0.000000 1.0329106 0.2662429 0.2352149 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. 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= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.290282559404 -656.290282559 1 0.7942 6.488497035884e+02 -3.525769923518e+03 1.218253043500e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526982793 LenY= 7526876727 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. 0.7942 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 9968 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4621335580. 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= 47895 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.89D-14 1.00D-09 XBig12= 2.05D+02 3.51D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.89D-14 1.00D-09 XBig12= 1.87D+01 6.73D-01. 99 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 4.01D-01 6.67D-02. 99 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 5.24D-03 9.69D-03. 99 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 5.51D-05 9.31D-04. 99 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 6.00D-07 7.50D-05. 99 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 5.59D-09 6.51D-06. 54 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 4.16D-11 4.63D-07. 5 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 2.99D-13 3.45D-08. 3 vectors produced by pass 9 Test12= 2.89D-14 1.00D-09 XBig12= 2.58D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 755 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.244 -45.715 226.685 -15.755 18.817 302.517 140.328 -26.992 171.150 -7.995 6.494 220.167 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.00051 0.05379 0.00072 0.00001 0.00052 -0.00004 -0.00004 -0.00400 0.00035 0.00011 0.00005 -0.04618 0.11644 -0.08104 0.05232 -0.00119 -0.00065 -0.00037 0.01613 -0.00639 -0.00759 0.00365 0.00048 0.00354 0.00045 -0.00386 -0.00021 -0.00019 0.00038 0.13488 -0.01004 -0.00991 -0.00034 2.26181 60.46979 0.81035 0.03272 0.58673 -0.18571 0.02456 -4.49233 1.54364 0.48872 0.23248 -51.91016 130.89638 -91.10079 58.81715 -5.31098 -2.90196 -1.65572 18.12908 -7.17984 -8.53623 4.10755 2.14897 3.97491 2.02155 -4.33509 -0.92021 -0.83816 1.69565 151.62574 -44.89702 -44.30188 -1.51686 0.80707 21.57713 0.28915 0.01168 0.20936 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AuxInfo=1/0/N:8,15,30,26,22,24,20,21,3,5,13,2,12,14,19,7/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.2,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC3C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;s2;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-2.7132,2.6367,-.617;-1.2718,1.9855,-2.1051;-2.0313,3.0858,-1.3635;-1.3603,3.731,-.7705;-2.8987,3.9702,-2.2098;-3.3351,4.8444,-1.6654;-3.1607,3.7844,-3.3731;-.6027,1.0291,-1.1132;-1.3532,.5776,-.4456;-.0838,.2156,-1.6422;.1349,1.5504,-.4827;-.2392,2.5502,-3.0872;-.1826,2.093,-4.3128;-.1716,1.6004,-5.5828;.71,3.6178,-2.5893;.1707,4.5638,-2.4182;1.1679,3.3239,-1.6317;1.5124,3.8109,-3.314;.6443,.3727,-5.8657;.8016,-.6194,-4.887;1.2688,.1919,-7.1078;1.5576,-1.7618,-5.1433;.3175,-.4955,-3.9147;2.0254,-.9514,-7.3649;1.1766,.9598,-7.8796;2.1723,-1.9331,-6.3847;1.6633,-2.5254,-4.3689;2.5086,-1.0715,-8.3376;2.765,-2.8284,-6.5869;-.9078,2.2195,-6.6053;-.9448,1.8,-7.613;-1.4899,3.1198,-6.3965;-2.0031,1.412,-2.6953; Gaussian 16 11-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:8,15,30,26,22,24,20,21,3,5,13,2,12,14,19,7/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.2,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC3C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;s2;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-2.7132,2.6367,-.617;-1.2718,1.9855,-2.1051;-2.0313,3.0858,-1.3635;-1.3603,3.731,-.7705;-2.8987,3.9702,-2.2098;-3.3351,4.8444,-1.6654;-3.1607,3.7844,-3.3731;-.6027,1.0291,-1.1132;-1.3532,.5776,-.4456;-.0838,.2156,-1.6422;.1349,1.5504,-.4827;-.2392,2.5502,-3.0872;-.1826,2.093,-4.3128;-.1716,1.6004,-5.5828;.71,3.6178,-2.5893;.1707,4.5638,-2.4182;1.1679,3.3239,-1.6317;1.5124,3.8109,-3.314;.6443,.3727,-5.8657;.8016,-.6194,-4.887;1.2688,.1919,-7.1078;1.5576,-1.7618,-5.1433;.3175,-.4955,-3.9147;2.0254,-.9514,-7.3649;1.1766,.9598,-7.8796;2.1723,-1.9331,-6.3847;1.6633,-2.5254,-4.3689;2.5086,-1.0715,-8.3376;2.765,-2.8284,-6.5869;-.9078,2.2195,-6.6053;-.9448,1.8,-7.613;-1.4899,3.1198,-6.3965;-2.0031,1.412,-2.6953; chk=5_iso_D.chk Mem=57428MB NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_iso_D.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0233698004 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.171734 0.000000 1.106355 1.528876 0.000000 1.746843 2.199080 1.103682 0.000000 2.085608 2.568430 1.500298 2.120200 0.000000 2.521863 3.552997 2.209941 2.437243 1.118459 0.000000 3.018892 2.900374 2.408820 3.165094 1.206826 2.017398 0.000000 2.699038 1.531757 2.516596 2.826977 3.888968 4.725159 4.386639 0.000000 2.473595 2.177764 2.755523 3.170076 4.124355 4.860114 4.703278 1.101223 0.000000 3.718422 2.181261 3.479651 3.840236 4.726773 5.656554 5.019932 1.100427 1.781715 0.000000 3.051213 2.190953 2.797375 2.659619 4.247441 4.928472 4.920007 1.101533 1.778254 1.781581 0.000000 3.497143 1.532808 2.543478 2.831633 3.139848 4.107161 3.184376 2.518467 3.479936 2.749947 2.814761 0.000000 4.512058 2.464073 3.619598 4.076505 3.914500 4.951419 3.551518 3.397941 4.315304 3.265888 3.881335 1.309333 0.000000 5.673891 3.667819 4.844293 5.395437 4.942638 5.989690 4.311332 4.526581 5.369651 4.177710 5.109552 2.671110 1.362247 0.000000 4.070774 2.612725 3.049625 2.758114 3.645625 4.326755 3.952814 3.256330 4.253816 3.619626 3.007095 1.512825 2.468203 3.715914 0.000000 3.908321 2.970909 2.854026 2.398404 3.133152 3.596657 3.552152 3.846450 4.701337 4.424142 3.581563 2.161023 3.133532 4.348970 1.102271 0.000000 4.069996 2.822664 3.219175 2.701705 4.157960 4.752867 4.688458 2.944494 3.912113 3.350828 2.352104 2.167271 3.244571 4.513990 1.101418 1.774887 0.000000 5.148688 3.541949 4.109512 3.837789 4.549959 5.223424 4.673601 4.129923 5.185934 4.274199 3.876068 2.170047 2.611844 3.587415 1.098354 1.780322 1.785015 0.000000 6.629312 4.518225 5.898248 6.423227 6.233802 7.312568 5.686091 4.957051 5.780095 4.288599 5.533800 3.639003 2.460649 1.501046 4.611884 5.447451 5.187529 4.368723 0.000000 6.417876 4.338553 5.845372 6.367529 6.474848 7.572531 6.114395 4.351014 5.079578 3.465462 4.954815 3.790648 2.942021 2.521691 4.820921 5.775649 5.126460 4.754671 1.402425 0.000000 7.997745 5.890501 7.229222 7.720019 7.458759 8.512337 6.817236 6.335534 7.169977 5.630466 6.857339 4.899081 3.678681 2.526695 5.697847 6.504720 6.309312 5.248720 1.401950 2.410085 0.000000 7.620695 5.592720 7.118035 7.603122 7.830711 8.926138 7.493831 5.357111 6.001244 4.343064 5.892089 5.103933 4.310206 3.806309 6.015130 7.025896 6.192605 5.865483 2.431442 1.393695 2.785606 0.000000 5.465426 3.457683 4.985050 5.528505 5.761315 6.849421 5.541596 3.319596 3.997203 2.414685 3.999697 3.204833 2.666241 2.722979 4.339305 5.277974 4.530212 4.509266 2.160282 1.093177 3.401954 2.156623 0.000000 8.992355 6.867397 8.292840 8.767740 8.662697 9.736950 8.078219 7.064909 7.850426 6.209576 7.562874 5.973946 4.843394 3.809727 6.738928 7.637154 7.202960 6.273078 2.430617 2.783479 1.394842 2.410577 3.876638 0.000000 8.407601 6.355371 7.567645 8.040791 7.603684 8.605814 6.862872 6.996793 7.861939 6.406763 7.493179 5.244132 3.981639 2.739187 5.938795 6.620203 6.680214 5.393105 2.164222 3.404446 1.092634 3.878093 4.310016 2.153599 0.000000 8.832771 6.747707 8.250532 8.722415 8.831372 9.926553 8.378617 6.653134 7.348876 5.674293 7.149760 6.065388 5.103698 4.315399 6.881503 7.870733 7.157898 6.546564 2.814363 2.418207 2.419696 1.395751 3.407026 1.395057 3.405175 0.000000 7.738115 5.838461 7.359872 7.825198 8.225961 9.306256 8.004843 5.326270 5.841295 4.242668 5.835303 5.569960 4.973976 4.675809 6.466414 7.502635 6.477037 6.425292 3.417270 2.154974 3.878314 1.092734 2.477528 3.403650 4.970817 2.161811 0.000000 10.031236 7.904416 9.302203 9.761827 9.602420 10.661294 8.964786 8.141557 8.939616 7.294146 8.614403 6.945067 5.784072 4.680960 7.633263 8.500655 8.129334 7.075739 3.416342 3.876189 2.155393 3.403542 4.969358 1.092747 2.471902 2.160845 4.310344 0.000000 9.773357 7.717227 9.233948 9.688917 9.872042 10.968290 9.443133 7.495589 8.141058 6.467728 7.959458 7.085418 6.170929 5.408003 7.858579 8.874290 8.059531 7.507415 3.906967 3.409460 3.410635 2.163170 4.309698 2.162330 4.306383 1.092604 2.495032 2.493471 0.000000 6.268524 4.520998 5.430457 6.044415 5.133161 6.097899 4.239384 5.627999 6.390375 5.415432 6.246743 3.596368 2.407854 1.403858 4.549819 4.918442 5.501407 4.384344 2.523292 3.732868 3.016772 4.905776 4.014008 4.385718 2.748615 5.174921 5.841827 5.050030 6.242693 0.000000 7.264389 5.520662 6.472225 7.121853 6.141786 7.096107 5.179291 6.554289 7.282323 6.237058 7.215860 4.641475 3.399693 2.181541 5.592810 5.989028 6.523903 5.344349 2.759626 4.041581 2.782230 5.004740 4.532091 4.056240 2.297162 5.016064 6.002971 4.549298 6.019746 1.092078 0.000000 5.927288 4.444115 5.062158 5.660575 4.498454 5.362986 3.517732 5.750802 6.472594 5.745792 6.330551 3.583311 2.665550 2.169901 4.425157 4.546380 5.459749 4.358076 3.519008 4.638029 4.085175 5.889644 4.743035 5.465259 3.738314 6.240486 6.776629 6.109220 7.315851 1.092248 1.875861 0.000000 2.514674 1.100927 2.139162 3.081533 2.753554 3.823060 2.725405 2.147301 2.485916 2.494806 3.079924 2.135484 2.528679 3.424531 3.498235 3.838722 3.852505 4.300745 4.259150 4.098355 5.627059 5.361417 3.242031 6.604460 6.098476 6.498876 5.634451 7.639266 7.473999 4.140081 5.045189 4.108366 0.000000 1.0329106 0.2662429 0.2352149 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. 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= 824 824 824 824 824 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.672142589045 -656.832344884878 -0.160202295833 -656.998412874333 -0.166067989454 -656.998641181652 -0.000228307320 -656.998674043978 -0.000032862326 -656.998679698411 -0.000005654433 -656.998680687459 -0.000000989048 -656.998680909918 -0.000000222459 -656.998681000963 -0.000000091045 -656.998681039616 -0.000000038654 -656.998681054683 -0.000000015067 -656.998681058834 -0.000000004150 -656.998681059986 -0.000000001152 -656.998681060562 -0.000000000576 -656.998681060684 -0.000000000122 -656.998681060723 -0.000000000039 -656.998681061 16 0.7921 6.532044352679e+02 -3.531451192554e+03 1.218871182355e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525802295 LenY= 7525110903 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. 0.7921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.00054 0.04079 0.00087 0.00000 0.00037 -0.00004 -0.00010 -0.00294 0.00039 0.00009 0.00005 -0.02998 0.03763 -0.04587 0.04075 -0.00117 -0.00059 -0.00036 0.00958 -0.00302 -0.00409 0.00178 0.00045 0.00166 0.00044 -0.00111 -0.00019 -0.00017 0.00038 0.04878 -0.00996 -0.00973 -0.00036 2.42843 45.85605 0.97314 0.01542 0.42156 -0.19122 0.06132 -3.30405 1.74341 0.42008 0.23476 -33.70581 42.30741 -51.56968 45.80767 -5.20759 -2.65389 -1.59671 10.76561 -3.39334 -4.60099 1.99782 2.01990 1.86143 1.97521 -1.24954 -0.86882 -0.75385 1.67836 54.84216 -44.52218 -43.49303 -1.62559 0.86652 16.36258 0.34724 0.00550 0.15042 -0.06823 0.02188 -1.17897 0.62209 0.14990 0.08377 -12.02707 15.09634 -18.40135 16.34532 -1.85820 -0.94697 -0.56974 3.84144 -1.21083 -1.64175 0.71287 0.72075 0.66421 0.70481 -0.44587 -0.31002 -0.26899 0.59888 19.56905 -15.88662 -15.51939 -0.58005 0.81004 15.29593 0.32460 0.00514 0.14062 -0.06378 0.02045 -1.10211 0.58154 0.14012 0.07831 -11.24305 14.11223 -17.20179 15.27979 -1.73707 -0.88524 -0.53260 3.59102 -1.13190 -1.53473 0.66640 0.67376 0.62091 0.65886 -0.41680 -0.28981 -0.25146 0.55984 18.29338 -14.85100 -14.50771 -0.54224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.000288 -0.007436 -0.000488 -0.001134 0.000372 -0.000093 0.001940 -0.001672 -0.001123 -0.002101 -0.001070 -0.020426 0.283969 -0.098229 -0.012501 -0.002656 -0.002345 0.002384 0.011118 -0.015684 -0.006975 0.005261 -0.003270 0.006680 0.001947 -0.012959 -0.000531 0.000325 -0.000513 0.337135 -0.019149 0.007963 0.002818 -0.000942 -0.025121 -0.001114 -0.000471 -0.000659 -0.000085 -0.001522 0.000012 -0.000632 -0.000480 -0.001399 -0.024391 0.035739 -0.009704 0.008924 0.002846 -0.001772 -0.001037 0.000867 0.012271 0.002521 -0.000175 0.007898 -0.002157 0.000049 0.005310 0.001303 -0.000390 -0.000306 -0.026152 -0.019633 0.031435 -0.004772 0.001231 0.032557 0.001602 0.001605 0.000286 0.000178 -0.000417 0.001660 0.001755 0.002581 0.002470 0.044817 -0.319707 0.107933 0.003577 -0.000190 0.004118 -0.001347 -0.011985 0.003413 0.004454 -0.005086 -0.004628 -0.004523 -0.001996 0.007649 -0.000772 0.000065 0.000819 -0.310983 0.038782 -0.039397 0.001954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.000286 0.011201 -0.002144 -0.000200 -0.001644 -0.000810 -0.002133 -0.000234 0.000083 -0.000458 -0.000189 0.050474 0.418072 -0.140489 0.022447 -0.001247 0.000421 0.007481 0.007333 -0.013809 -0.019518 0.005791 -0.003776 0.005488 -0.005043 -0.014660 -0.000625 -0.000719 -0.000024 0.521956 0.025234 -0.021956 0.005754 -0.001551 -0.034445 -0.002788 -0.000868 -0.001305 -0.000826 -0.001350 -0.000325 -0.000506 0.000770 0.000772 -0.020352 -0.138452 0.062505 0.017454 0.000918 0.003918 0.001569 0.009371 -0.016024 -0.013029 0.005618 0.001126 0.004655 -0.005124 -0.010228 0.000570 -0.000904 -0.000314 -0.238426 -0.008382 -0.018761 -0.005180 0.000420 -0.014381 0.002430 0.001641 0.001385 0.000807 0.001352 -0.001354 -0.001257 -0.003099 -0.000760 0.030329 -0.150403 0.033676 0.031465 0.004271 0.000778 0.003210 0.009508 -0.004265 -0.009790 0.002972 -0.002809 0.004020 0.004228 -0.005322 -0.000761 0.001038 -0.000539 -0.164233 0.029916 0.008633 -0.000898 0.8519 0.0825 0.5172 0.0114 0.9844 -0.1758 -0.5236 0.1557 0.8376 -0.0013 -0.001 0.0023 -0.671 -0.545 1.216 -0.239 -0.194 0.434 -0.224 -0.182 0.406 1 H 1 -0.5809 0.803 -0.1335 0.6479 0.5553 0.5214 -0.4928 -0.2164 0.8428 -0.0308 -0.0256 0.0564 -4.138 -3.43 7.567 -1.476 -1.224 2.7 -1.38 -1.144 2.524 2 C 13 0.6473 0.7622 -0.0103 0.5522 -0.4595 0.6956 -0.5254 0.456 0.7183 -0.003 -0.0022 0.0052 -0.398 -0.297 0.696 -0.142 -0.106 0.248 -0.133 -0.099 0.232 3 C 13 0.6552 -0.5847 0.4784 0.7231 0.6688 -0.1729 -0.2188 0.4592 0.861 -0.0016 -0.0011 0.0027 -0.848 -0.593 1.441 -0.302 -0.212 0.514 -0.283 -0.198 0.481 4 H 1 0.4543 0.8517 -0.2611 0.6301 -0.1 0.7701 0.6298 -0.5143 -0.5821 -0.002 -0.001 0.0029 -0.263 -0.129 0.392 -0.094 -0.046 0.14 -0.088 -0.043 0.131 5 C 13 0.7388 0.6708 0.064 0.3812 -0.4944 0.7812 -0.5557 0.5528 0.621 -9.0E-4 -7.0E-4 0.0016 -0.48 -0.392 0.873 -0.171 -0.14 0.311 -0.16 -0.131 0.291 6 H 1 0.3071 0.8904 -0.3359 0.5024 0.1481 0.8519 0.8083 -0.4304 -0.4018 -0.0028 -0.001 0.0037 0.2 0.071 -0.271 0.071 0.025 -0.097 0.067 0.024 -0.09 7 O 17 0.9449 0.265 0.1922 -0.3248 0.8332 0.4476 -0.0415 -0.4853 0.8733 -0.0018 -6.0E-4 0.0024 -0.242 -0.084 0.326 -0.086 -0.03 0.116 -0.081 -0.028 0.109 8 C 13 0.7319 0.5793 0.3588 -0.6666 0.7179 0.2008 -0.1413 -0.3861 0.9116 -0.0013 -0.0011 0.0024 -0.697 -0.566 1.262 -0.249 -0.202 0.45 -0.232 -0.189 0.421 9 H 1 -0.094 0.8391 0.5358 0.9868 0.1499 -0.0616 0.132 -0.5229 0.8421 -0.0024 -0.0022 0.0046 -1.284 -1.184 2.468 -0.458 -0.422 0.881 -0.428 -0.395 0.823 10 H 1 0.1259 0.9789 0.1611 0.9713 -0.0886 -0.2209 0.202 -0.1843 0.9619 -0.0015 -0.0012 0.0028 -0.826 -0.656 1.482 -0.295 -0.234 0.529 -0.276 -0.219 0.494 11 H 1 -0.6558 0.7044 -0.2714 0.7544 0.6251 -0.2002 -0.0286 0.3361 0.9414 -0.0831 0.0268 0.0563 -11.147 3.597 7.55 -3.977 1.283 2.694 -3.718 1.2 2.518 12 C 13 -0.0564 0.3929 0.9178 -0.6242 0.7036 -0.3396 0.7792 0.5921 -0.2056 -0.3756 -0.2626 0.6382 -50.4 -35.236 85.636 -17.984 -12.573 30.557 -16.812 -11.753 28.565 13 C 13 0.792 0.5725 -0.212 -0.5142 0.8127 0.274 0.3292 -0.108 0.9381 -0.2165 0.0905 0.126 -29.055 12.148 16.907 -10.367 4.335 6.033 -9.692 4.052 5.639 14 C 13 -0.6405 0.6891 -0.3389 -0.6492 -0.2502 0.7183 0.4102 0.6801 0.6077 -0.0274 -0.0232 0.0506 -3.679 -3.108 6.787 -1.313 -1.109 2.422 -1.227 -1.037 2.264 15 C 13 0.6415 0.4669 -0.6087 0.7649 -0.3285 0.5541 -0.0588 0.821 0.5679 -0.0044 -0.0015 0.0059 -2.366 -0.776 3.143 -0.844 -0.277 1.121 -0.789 -0.259 1.048 16 H 1 0.9051 -0.0211 -0.4247 -0.0286 0.9935 -0.1103 0.4242 0.112 0.8986 -0.0042 -0.0019 0.0061 -2.237 -0.998 3.235 -0.798 -0.356 1.154 -0.746 -0.333 1.079 17 H 1 -0.5556 0.7859 -0.2713 -0.3976 0.0355 0.9169 0.7303 0.6173 0.2927 -0.0074 -0.0019 0.0093 -3.966 -1.015 4.981 -1.415 -0.362 1.777 -1.323 -0.339 1.662 18 H 1 -0.1954 -0.3797 0.9042 -0.5822 0.7869 0.2046 0.7892 0.4865 0.3748 -0.018 -0.0021 0.0201 -2.416 -0.28 2.696 -0.862 -0.1 0.962 -0.806 -0.093 0.899 19 C 13 0.8349 0.3211 0.4471 -0.301 -0.4136 0.8592 -0.4608 0.852 0.2486 -0.0296 0.0111 0.0185 -3.969 1.487 2.482 -1.416 0.531 0.886 -1.324 0.496 0.828 20 C 13 0.7128 0.5562 0.4274 -0.3012 -0.3075 0.9026 -0.6334 0.7721 0.0517 -0.03 0.0121 0.0179 -4.028 1.629 2.399 -1.437 0.581 0.856 -1.344 0.543 0.8 21 C 13 -0.367 -0.0847 0.9264 -0.4847 0.8674 -0.1127 0.794 0.4903 0.3594 -0.0076 -0.0038 0.0114 -1.018 -0.509 1.527 -0.363 -0.182 0.545 -0.339 -0.17 0.509 22 C 13 -0.3109 0.1117 0.9439 0.9051 0.338 0.2581 -0.2902 0.9345 -0.2061 -0.0053 -0.0044 0.0097 -2.845 -2.326 5.17 -1.015 -0.83 1.845 -0.949 -0.776 1.725 23 H 1 -0.0541 -0.5605 0.8264 -0.5559 0.7044 0.4413 0.8295 0.4355 0.3497 -0.0076 -0.004 0.0115 -1.014 -0.533 1.546 -0.362 -0.19 0.552 -0.338 -0.178 0.516 24 C 13 0.3822 -0.3051 0.8723 0.6345 0.7729 -0.0077 0.6718 -0.5564 -0.489 -0.0057 -0.0041 0.0099 -3.052 -2.205 5.257 -1.089 -0.787 1.876 -1.018 -0.736 1.754 25 H 1 0.8262 0.4556 0.3316 -0.2082 -0.3 0.9309 -0.5236 0.8381 0.153 -0.0251 0.0117 0.0135 -3.375 1.563 1.811 -1.204 0.558 0.646 -1.126 0.522 0.604 26 C 13 -0.5536 0.1104 0.8254 0.7698 0.446 0.4566 -0.3178 0.8882 -0.3319 -0.0013 -6.0E-4 0.0018 -0.67 -0.296 0.966 -0.239 -0.106 0.345 -0.224 -0.099 0.322 27 H 1 -0.007 0.7768 -0.6298 0.7877 0.3922 0.475 0.616 -0.4928 -0.6146 -0.0012 -6.0E-4 0.0018 -0.654 -0.308 0.962 -0.233 -0.11 0.343 -0.218 -0.103 0.321 28 H 1 0.7457 0.562 0.358 -0.6428 0.7481 0.1647 -0.1753 -0.3529 0.9191 -7.0E-4 -4.0E-4 0.0011 -0.363 -0.216 0.579 -0.13 -0.077 0.207 -0.121 -0.072 0.193 29 H 1 -0.6149 0.7142 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5.58163 5.60616 5.62500 5.64160 5.65992 5.68452 5.69332 5.70088 5.71960 5.72866 5.75335 5.78215 5.79200 5.81731 5.82426 5.84129 5.85547 5.88329 5.90711 5.91894 6.05868 6.13749 6.26728 6.28422 6.32078 6.44863 6.50296 6.64722 6.77418 6.87093 6.91305 7.14375 7.17308 22.78595 22.96139 23.18668 23.21734 23.25333 23.29019 23.31056 23.36041 23.42495 23.44031 23.51873 23.70439 23.74927 23.88168 24.20303 43.99550 -19.24500 -10.37036 -10.31526 -10.30458 -10.30260 -10.29512 -10.28981 -10.28958 -10.28925 -10.28889 -10.28835 -10.28697 -10.28543 -10.27939 -10.27676 -10.26928 -1.14937 -0.96562 -0.93176 -0.90301 -0.85571 -0.84506 -0.82426 -0.80827 -0.76486 -0.72344 -0.70198 -0.69417 -0.67088 -0.63521 -0.61349 -0.58569 -0.56685 -0.56240 -0.54131 -0.53683 -0.52491 -0.51669 -0.51443 -0.50333 -0.49830 -0.48650 -0.48265 -0.46801 -0.46648 -0.46227 -0.44348 -0.44072 -0.42875 -0.42466 -0.41641 -0.40681 -0.38605 -0.34209 -0.33512 -0.31994 -0.30873 -0.00265 0.04568 0.05316 0.05486 0.09718 0.11483 0.13013 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1.90354 1.91267 1.92525 1.93900 1.94362 1.97939 1.98702 2.00017 2.02155 2.04607 2.04747 2.05360 2.06484 2.07252 2.08128 2.08297 2.10269 2.11498 2.12535 2.13400 2.14464 2.15237 2.17206 2.18996 2.19760 2.21442 2.21730 2.25700 2.26718 2.27663 2.28472 2.30961 2.31302 2.33278 2.35734 2.37003 2.37883 2.39879 2.41793 2.43040 2.45219 2.45893 2.46230 2.47745 2.50424 2.51963 2.54528 2.55002 2.56370 2.59153 2.61389 2.62460 2.63733 2.64995 2.65931 2.66329 2.68436 2.70017 2.70657 2.71173 2.71896 2.73158 2.74286 2.74900 2.75779 2.76165 2.77017 2.78176 2.79296 2.80047 2.80809 2.82263 2.83160 2.84157 2.85340 2.85881 2.86388 2.87371 2.87892 2.88406 2.89196 2.89740 2.90323 2.91307 2.91613 2.92114 2.92386 2.93183 2.94134 2.94605 2.95472 2.97420 2.98317 2.98961 2.99631 3.00765 3.00847 3.01940 3.02861 3.03297 3.04878 3.05638 3.06065 3.06877 3.07005 3.08080 3.08977 3.09435 3.09937 3.10871 3.11399 3.11608 3.11936 3.12974 3.13385 3.13469 3.14185 3.14606 3.15328 3.16205 3.16680 3.17638 3.18282 3.18547 3.19232 3.20325 3.21136 3.22237 3.23070 3.23954 3.24795 3.25716 3.25774 3.26442 3.26723 3.27775 3.28265 3.29235 3.29710 3.30997 3.31724 3.32537 3.32998 3.33204 3.33640 3.35062 3.36205 3.37842 3.38066 3.39425 3.39676 3.40549 3.40817 3.40957 3.41701 3.43115 3.43666 3.44370 3.45072 3.46424 3.47130 3.47698 3.48708 3.49019 3.49600 3.49888 3.50340 3.51149 3.51805 3.52477 3.53322 3.54282 3.55516 3.55849 3.57017 3.57166 3.58287 3.58708 3.59758 3.60223 3.60801 3.61511 3.62398 3.62936 3.64083 3.64591 3.66074 3.66746 3.67637 3.68402 3.68584 3.70090 3.70538 3.72480 3.72652 3.73365 3.74834 3.75824 3.76770 3.77413 3.78140 3.78898 3.79429 3.80474 3.82286 3.82999 3.83433 3.84827 3.85397 3.86114 3.86676 3.87257 3.87957 3.89115 3.90038 3.90243 3.90754 3.91526 3.92561 3.93122 3.93580 3.94367 3.95205 3.95999 3.97079 3.98253 3.98670 3.99354 4.00474 4.01282 4.01924 4.03022 4.03495 4.04169 4.05462 4.06427 4.07054 4.07709 4.09608 4.10222 4.10977 4.11701 4.12353 4.13138 4.14744 4.15669 4.15896 4.16641 4.18023 4.18427 4.19133 4.20807 4.21008 4.22407 4.23226 4.23372 4.24232 4.24957 4.26358 4.27432 4.28839 4.29327 4.29757 4.30043 4.30330 4.31014 4.31933 4.32705 4.33812 4.34681 4.35108 4.35217 4.35933 4.36072 4.37706 4.38368 4.39482 4.41530 4.41784 4.42721 4.43546 4.44388 4.45484 4.45769 4.47791 4.48144 4.50433 4.52127 4.52795 4.53426 4.55381 4.57347 4.58981 4.59601 4.61298 4.63078 4.63779 4.64830 4.67498 4.69848 4.70227 4.71309 4.71900 4.72348 4.73448 4.74142 4.75776 4.76724 4.77682 4.79010 4.80666 4.81995 4.82203 4.83093 4.84765 4.85781 4.86692 4.87004 4.87995 4.89561 4.90688 4.91215 4.92064 4.93940 4.95250 4.97929 4.99343 5.00498 5.01162 5.01843 5.03666 5.05493 5.05909 5.06371 5.08422 5.09630 5.10431 5.11718 5.12793 5.16556 5.17523 5.18854 5.20286 5.24091 5.25783 5.27077 5.28112 5.29415 5.30428 5.32297 5.32554 5.34044 5.35203 5.36272 5.37603 5.39148 5.40249 5.40903 5.42481 5.42885 5.44187 5.45322 5.46847 5.48810 5.51096 5.51171 5.52400 5.53784 5.54125 5.55792 5.57917 5.58355 5.60677 5.62577 5.64286 5.66260 5.68553 5.69501 5.70281 5.71982 5.73057 5.75380 5.78262 5.79217 5.81830 5.82561 5.84204 5.85596 5.88350 5.90737 5.91935 6.06004 6.13743 6.26791 6.28593 6.32080 6.44864 6.50297 6.64723 6.77434 6.87094 6.91306 7.14376 7.17308 22.78599 22.95941 23.18788 23.21625 23.25443 23.29052 23.31610 23.36011 23.42504 23.44383 23.51983 23.70698 23.74944 23.88859 24.20459 43.99550 0.9467 0.2412 4.7157 4.8159 -100.9601 -88.3466 -114.7065 -0.6711 -15.6566 14.8042 0.3776 12.9912 -13.3688 -0.6711 -15.6566 14.8042 53.6725 -366.0502 1216.2882 30.5337 -153.3452 448.4788 110.7844 -204.8715 436.6972 -19.4510 -1668.5444 -3084.3499 -12127.4585 801.1315 287.0273 714.9806 1124.1967 -195.6576 1225.6732 -824.6238 -2569.4664 -2916.9815 532.8331 -66.5506 290.3700 GINC-NODO02 AIMARA 2025-09-11T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 HF=-656.9986811 S2=0.792062 S2-1=0. S2A=0.750621 RMSD=8.405e-09 Dipole=0.3724625,0.0948778,1.8553093 Quadrupole=0.2807248,9.6586131,-9.939338,-0.4989835,-11.640285,11.0065899 PG=C01 [X(C15H17O1)] 0 -2.7132367141 2.6366930878 -0.6169704382 0 -1.2717826982 1.9854766293 -2.1051094927 0 -2.0312585797 3.0857638744 -1.3634713476 0 -1.3603337767 3.7310166878 -0.7704931953 0 -2.8986525376 3.9702098247 -2.2098025655 0 -3.3350975197 4.8443594034 -1.665440744 0 -3.160749403 3.7844259762 -3.3730821949 0 -0.602738105 1.0290851614 -1.1131540207 0 -1.3532325025 0.5776429058 -0.4455836051 0 -0.0837979696 0.2156326574 -1.6422425444 0 0.1348968373 1.5504136136 -0.4826896067 0 -0.2392423031 2.5502063302 -3.0871691966 0 -0.1826051588 2.0930024575 -4.312774968 0 -0.1716326462 1.6004074658 -5.5827935383 0 0.7099967601 3.6177849949 -2.5893121646 0 0.1707 4.5637596527 -2.4181627166 0 1.1678758073 3.3238877296 -1.6316623796 0 1.5124032208 3.8109090918 -3.3140386454 0 0.6443355379 0.3726773044 -5.8656579632 0 0.8016174846 -0.6193957865 -4.8869605238 0 1.2687532852 0.1919095674 -7.1077885841 0 1.5575821154 -1.7618368057 -5.143340996 0 0.3175221308 -0.4954784043 -3.9146789901 0 2.0253507333 -0.9513546537 -7.3648700405 0 1.1765529857 0.9598265119 -7.8795735685 0 2.17234574 -1.9330677884 -6.3846577051 0 1.6633465573 -2.5254120074 -4.3688513859 0 2.5085803497 -1.0714885871 -8.3375735108 0 2.7649927171 -2.8284175002 -6.5869020854 0 -0.9077708618 2.2195204264 -6.6053473461 0 -0.9447599512 1.8000052271 -7.6129548032 0 -1.4898879105 3.1198095967 -6.396482111 0 -2.0031172148 1.412014395 -2.6953058121 Gaussian 16 11-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UM06L def2TZVPP SP #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:8,15,30,26,22,24,20,21,3,5,13,2,12,14,19,7/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.2,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC3C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;s2;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-2.7132,2.6367,-.617;-1.2718,1.9855,-2.1051;-2.0313,3.0858,-1.3635;-1.3603,3.731,-.7705;-2.8987,3.9702,-2.2098;-3.3351,4.8444,-1.6654;-3.1607,3.7844,-3.3731;-.6027,1.0291,-1.1132;-1.3532,.5776,-.4456;-.0838,.2156,-1.6422;.1349,1.5504,-.4827;-.2392,2.5502,-3.0872;-.1826,2.093,-4.3128;-.1716,1.6004,-5.5828;.71,3.6178,-2.5893;.1707,4.5638,-2.4182;1.1679,3.3239,-1.6317;1.5124,3.8109,-3.314;.6443,.3727,-5.8657;.8016,-.6194,-4.887;1.2688,.1919,-7.1078;1.5576,-1.7618,-5.1433;.3175,-.4955,-3.9147;2.0254,-.9514,-7.3649;1.1766,.9598,-7.8796;2.1723,-1.9331,-6.3847;1.6633,-2.5254,-4.3689;2.5086,-1.0715,-8.3376;2.765,-2.8284,-6.5869;-.9078,2.2195,-6.6053;-.9448,1.8,-7.613;-1.4899,3.1198,-6.3965;-2.0031,1.412,-2.6953; chk=5_iso_D.chk Mem=57428MB NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_iso_D.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.171734 0.000000 1.106355 1.528876 0.000000 1.746843 2.199080 1.103682 0.000000 2.085608 2.568430 1.500298 2.120200 0.000000 2.521863 3.552997 2.209941 2.437243 1.118459 0.000000 3.018892 2.900374 2.408820 3.165094 1.206826 2.017398 0.000000 2.699038 1.531757 2.516596 2.826977 3.888968 4.725159 4.386639 0.000000 2.473595 2.177764 2.755523 3.170076 4.124355 4.860114 4.703278 1.101223 0.000000 3.718422 2.181261 3.479651 3.840236 4.726773 5.656554 5.019932 1.100427 1.781715 0.000000 3.051213 2.190953 2.797375 2.659619 4.247441 4.928472 4.920007 1.101533 1.778254 1.781581 0.000000 3.497143 1.532808 2.543478 2.831633 3.139848 4.107161 3.184376 2.518467 3.479936 2.749947 2.814761 0.000000 4.512058 2.464073 3.619598 4.076505 3.914500 4.951419 3.551518 3.397941 4.315304 3.265888 3.881335 1.309333 0.000000 5.673891 3.667819 4.844293 5.395437 4.942638 5.989690 4.311332 4.526581 5.369651 4.177710 5.109552 2.671110 1.362247 0.000000 4.070774 2.612725 3.049625 2.758114 3.645625 4.326755 3.952814 3.256330 4.253816 3.619626 3.007095 1.512825 2.468203 3.715914 0.000000 3.908321 2.970909 2.854026 2.398404 3.133152 3.596657 3.552152 3.846450 4.701337 4.424142 3.581563 2.161023 3.133532 4.348970 1.102271 0.000000 4.069996 2.822664 3.219175 2.701705 4.157960 4.752867 4.688458 2.944494 3.912113 3.350828 2.352104 2.167271 3.244571 4.513990 1.101418 1.774887 0.000000 5.148688 3.541949 4.109512 3.837789 4.549959 5.223424 4.673601 4.129923 5.185934 4.274199 3.876068 2.170047 2.611844 3.587415 1.098354 1.780322 1.785015 0.000000 6.629312 4.518225 5.898248 6.423227 6.233802 7.312568 5.686091 4.957051 5.780095 4.288599 5.533800 3.639003 2.460649 1.501046 4.611884 5.447451 5.187529 4.368723 0.000000 6.417876 4.338553 5.845372 6.367529 6.474848 7.572531 6.114395 4.351014 5.079578 3.465462 4.954815 3.790648 2.942021 2.521691 4.820921 5.775649 5.126460 4.754671 1.402425 0.000000 7.997745 5.890501 7.229222 7.720019 7.458759 8.512337 6.817236 6.335534 7.169977 5.630466 6.857339 4.899081 3.678681 2.526695 5.697847 6.504720 6.309312 5.248720 1.401950 2.410085 0.000000 7.620695 5.592720 7.118035 7.603122 7.830711 8.926138 7.493831 5.357111 6.001244 4.343064 5.892089 5.103933 4.310206 3.806309 6.015130 7.025896 6.192605 5.865483 2.431442 1.393695 2.785606 0.000000 5.465426 3.457683 4.985050 5.528505 5.761315 6.849421 5.541596 3.319596 3.997203 2.414685 3.999697 3.204833 2.666241 2.722979 4.339305 5.277974 4.530212 4.509266 2.160282 1.093177 3.401954 2.156623 0.000000 8.992355 6.867397 8.292840 8.767740 8.662697 9.736950 8.078219 7.064909 7.850426 6.209576 7.562874 5.973946 4.843394 3.809727 6.738928 7.637154 7.202960 6.273078 2.430617 2.783479 1.394842 2.410577 3.876638 0.000000 8.407601 6.355371 7.567645 8.040791 7.603684 8.605814 6.862872 6.996793 7.861939 6.406763 7.493179 5.244132 3.981639 2.739187 5.938795 6.620203 6.680214 5.393105 2.164222 3.404446 1.092634 3.878093 4.310016 2.153599 0.000000 8.832771 6.747707 8.250532 8.722415 8.831372 9.926553 8.378617 6.653134 7.348876 5.674293 7.149760 6.065388 5.103698 4.315399 6.881503 7.870733 7.157898 6.546564 2.814363 2.418207 2.419696 1.395751 3.407026 1.395057 3.405175 0.000000 7.738115 5.838461 7.359872 7.825198 8.225961 9.306256 8.004843 5.326270 5.841295 4.242668 5.835303 5.569960 4.973976 4.675809 6.466414 7.502635 6.477037 6.425292 3.417270 2.154974 3.878314 1.092734 2.477528 3.403650 4.970817 2.161811 0.000000 10.031236 7.904416 9.302203 9.761827 9.602420 10.661294 8.964786 8.141557 8.939616 7.294146 8.614403 6.945067 5.784072 4.680960 7.633263 8.500655 8.129334 7.075739 3.416342 3.876189 2.155393 3.403542 4.969358 1.092747 2.471902 2.160845 4.310344 0.000000 9.773357 7.717227 9.233948 9.688917 9.872042 10.968290 9.443133 7.495589 8.141058 6.467728 7.959458 7.085418 6.170929 5.408003 7.858579 8.874290 8.059531 7.507415 3.906967 3.409460 3.410635 2.163170 4.309698 2.162330 4.306383 1.092604 2.495032 2.493471 0.000000 6.268524 4.520998 5.430457 6.044415 5.133161 6.097899 4.239384 5.627999 6.390375 5.415432 6.246743 3.596368 2.407854 1.403858 4.549819 4.918442 5.501407 4.384344 2.523292 3.732868 3.016772 4.905776 4.014008 4.385718 2.748615 5.174921 5.841827 5.050030 6.242693 0.000000 7.264389 5.520662 6.472225 7.121853 6.141786 7.096107 5.179291 6.554289 7.282323 6.237058 7.215860 4.641475 3.399693 2.181541 5.592810 5.989028 6.523903 5.344349 2.759626 4.041581 2.782230 5.004740 4.532091 4.056240 2.297162 5.016064 6.002971 4.549298 6.019746 1.092078 0.000000 5.927288 4.444115 5.062158 5.660575 4.498454 5.362986 3.517732 5.750802 6.472594 5.745792 6.330551 3.583311 2.665550 2.169901 4.425157 4.546380 5.459749 4.358076 3.519008 4.638029 4.085175 5.889644 4.743035 5.465259 3.738314 6.240486 6.776629 6.109220 7.315851 1.092248 1.875861 0.000000 2.514674 1.100927 2.139162 3.081533 2.753554 3.823060 2.725405 2.147301 2.485916 2.494806 3.079924 2.135484 2.528679 3.424531 3.498235 3.838722 3.852505 4.300745 4.259150 4.098355 5.627059 5.361417 3.242031 6.604460 6.098476 6.498876 5.634451 7.639266 7.473999 4.140081 5.045189 4.108366 0.000000 1.0329106 0.2662429 0.2352149 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. 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= 824 824 824 824 824 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -657.099199708134 -657.120390510827 -0.021190802693 -657.120212581281 0.000177929546 -657.121850927433 -0.001638346152 -657.122121214794 -0.000270287361 -657.122173064813 -0.000051850019 -657.122174597101 -0.000001532288 -657.122175921002 -0.000001323901 -657.122176091657 -0.000000170655 -657.122176121009 -0.000000029353 -657.122176141239 -0.000000020230 -657.122176145248 -0.000000004010 -657.122176146353 -0.000000001104 -657.122176146700 -0.000000000347 -657.122176146787 -0.000000000087 -657.122176146805 -0.000000000018 -657.122176147 16 0.7814 6.538191717076e+02 -3.532011625992e+03 1.218670014467e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525802295 LenY= 7525110903 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. 0.7814 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.00062 0.04451 0.00118 -0.00003 0.00031 -0.00006 -0.00008 -0.00301 0.00050 0.00012 0.00004 -0.04346 0.09883 -0.05391 0.04434 -0.00134 -0.00073 -0.00048 0.00904 -0.00363 -0.00470 0.00191 0.00038 0.00174 0.00045 -0.00219 -0.00017 -0.00015 0.00044 0.10476 -0.01300 -0.01242 -0.00064 2.75011 50.03681 1.32751 -0.13876 0.34695 -0.26190 0.04744 -3.38622 2.23217 0.52931 0.17912 -48.86120 111.10757 -60.60420 49.84359 -6.00398 -3.26191 -2.13406 10.16018 -4.07764 -5.27945 2.14858 1.68229 1.95553 1.99261 -2.46581 -0.77079 -0.65628 1.94463 117.77262 -58.12740 -55.49792 -2.86287 0.98131 17.85438 0.47369 -0.04951 0.12380 -0.09345 0.01693 -1.20829 0.79649 0.18887 0.06392 -17.43489 39.64594 -21.62509 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0.76539 0.78143 0.79340 0.79414 0.79975 0.80768 0.82825 0.83392 0.84344 0.85168 0.85768 0.86371 0.87544 0.87956 0.89057 0.89878 0.90468 0.91162 0.91925 0.92378 0.93111 0.94409 0.95626 0.95754 0.96288 0.96805 0.97361 0.98332 0.99259 0.99368 1.00205 1.00661 1.01185 1.01446 1.02719 1.03505 1.03595 1.04734 1.05697 1.06640 1.07428 1.07588 1.09058 1.09804 1.10648 1.11640 1.12119 1.13188 1.13854 1.14125 1.15022 1.15693 1.16577 1.17331 1.18436 1.18970 1.19513 1.20152 1.21323 1.21861 1.22825 1.23446 1.24031 1.24720 1.25899 1.26186 1.26891 1.27563 1.27616 1.28511 1.29776 1.30945 1.31334 1.31594 1.32281 1.33291 1.33454 1.34662 1.35687 1.35868 1.36956 1.37618 1.38866 1.38953 1.39775 1.40325 1.41818 1.42745 1.43341 1.44412 1.44515 1.45446 1.45535 1.46154 1.46990 1.47059 1.47499 1.48222 1.48825 1.48919 1.50858 1.51799 1.52560 1.53759 1.55501 1.56584 1.56958 1.57972 1.58351 1.59141 1.59501 1.60499 1.62572 1.64782 1.65327 1.65911 1.66496 1.67170 1.68638 1.69301 1.70033 1.71525 1.72368 1.73179 1.73775 1.74847 1.75677 1.76393 1.77968 1.79239 1.79642 1.80753 1.83313 1.84563 1.85656 1.87189 1.87733 1.91290 1.92701 1.93908 1.96699 1.98144 1.99166 1.99686 2.00910 2.01555 2.01920 2.02218 2.04165 2.05595 2.06747 2.07098 2.08440 2.08871 2.11257 2.13330 2.13647 2.15290 2.15908 2.19706 2.20776 2.21715 2.22896 2.24398 2.24951 2.27070 2.29313 2.31206 2.31462 2.33730 2.35506 2.36854 2.38662 2.39210 2.39675 2.41065 2.43902 2.45486 2.47898 2.48445 2.49277 2.51673 2.53320 2.53857 2.55672 2.56745 2.57980 2.58679 2.60974 2.62125 2.63199 2.64575 2.65705 2.66260 2.67118 2.68445 2.69326 2.70222 2.70738 2.71334 2.72369 2.73666 2.74895 2.76210 2.77195 2.77726 2.78618 2.79294 2.79701 2.79995 2.80909 2.81597 2.81993 2.83085 2.83759 2.84447 2.85516 2.85562 2.86467 2.87450 2.87682 2.88629 2.90218 2.90713 2.92314 2.93020 2.93396 2.94779 2.95543 2.95769 2.97324 2.97849 2.98617 2.99671 3.00184 3.00488 3.01502 3.02432 3.02915 3.03329 3.04082 3.04841 3.05846 3.05970 3.06719 3.07021 3.07890 3.08455 3.09394 3.09493 3.10285 3.10830 3.12081 3.12777 3.13767 3.13989 3.14516 3.15827 3.16875 3.17432 3.19193 3.19780 3.19955 3.21392 3.21464 3.22949 3.22982 3.24015 3.24537 3.24867 3.25508 3.27031 3.27615 3.27834 3.28562 3.29062 3.30352 3.31273 3.31782 3.32892 3.34109 3.35044 3.35578 3.36406 3.38091 3.38955 3.39291 3.39433 3.40792 3.41859 3.42043 3.43894 3.44081 3.45002 3.45970 3.47081 3.47403 3.47982 3.48711 3.49616 3.50099 3.50550 3.51653 3.52470 3.52848 3.53726 3.54553 3.54909 3.55725 3.56365 3.56638 3.57935 3.58415 3.59880 3.60183 3.60876 3.61919 3.62105 3.64144 3.64875 3.65295 3.65563 3.66967 3.68049 3.68321 3.70262 3.71133 3.71758 3.72749 3.74356 3.75058 3.75546 3.77214 3.77553 3.78789 3.80909 3.81287 3.83310 3.83566 3.84494 3.85279 3.86570 3.87133 3.88084 3.88855 3.89862 3.89929 3.90621 3.91434 3.92439 3.93009 3.93883 3.94289 3.94761 3.95424 3.96487 3.96766 3.99179 3.99734 3.99979 4.00443 4.01423 4.02026 4.03255 4.04232 4.04369 4.05520 4.06933 4.07360 4.08786 4.10675 4.10716 4.11115 4.11487 4.12876 4.14349 4.15151 4.16446 4.16833 4.17600 4.19426 4.21007 4.22347 4.22471 4.22863 4.24265 4.25799 4.26561 4.26931 4.28047 4.28808 4.29483 4.31221 4.31811 4.32734 4.32923 4.33778 4.34926 4.35260 4.35979 4.37494 4.37648 4.38035 4.38390 4.38994 4.39507 4.40281 4.41377 4.42166 4.44095 4.44862 4.45726 4.47159 4.47272 4.49215 4.49675 4.50191 4.51533 4.53369 4.54878 4.55819 4.56163 4.58609 4.60635 4.61362 4.62992 4.65013 4.66153 4.67423 4.68673 4.69822 4.71316 4.73041 4.73533 4.73600 4.74271 4.75360 4.76426 4.78086 4.78805 4.79980 4.81936 4.83056 4.84183 4.85125 4.85238 4.86623 4.88433 4.88671 4.89712 4.90612 4.92052 4.93121 4.93437 4.93970 4.95341 4.96227 4.98271 4.99111 5.01862 5.02614 5.03479 5.04719 5.07128 5.07381 5.08613 5.09768 5.10715 5.11684 5.14955 5.15560 5.18634 5.19093 5.20926 5.21822 5.22944 5.25028 5.25466 5.27074 5.29465 5.31171 5.32715 5.33011 5.34708 5.35435 5.36867 5.38082 5.38732 5.39377 5.40930 5.42897 5.43665 5.44269 5.46625 5.47002 5.48000 5.49170 5.51459 5.51914 5.52979 5.53667 5.55422 5.56766 5.59005 5.62903 5.63543 5.68499 5.69290 5.72017 5.74797 5.75068 5.77036 5.78231 5.81254 5.82516 5.84487 5.87021 5.88382 5.89918 5.90472 5.94846 5.95794 5.99877 6.10689 6.19545 6.31918 6.34594 6.35406 6.46970 6.53031 6.69195 6.85004 6.92921 6.98104 7.21031 7.23930 22.77802 22.95343 23.18208 23.21310 23.24495 23.28676 23.30562 23.35773 23.42064 23.43824 23.51451 23.70289 23.74618 23.89032 24.21175 44.08126 0.9781 0.1296 4.5492 4.6549 -100.2620 -89.5327 -114.9846 0.4970 -14.9214 14.2979 1.3311 12.0604 -13.3915 0.4970 -14.9214 14.2979 53.7155 -370.4965 1231.3417 33.0098 -152.6454 444.3983 104.2158 -203.7591 435.6810 -22.6618 -1648.4331 -3111.9600 -12319.0682 804.4470 292.2891 742.1575 1110.8359 -140.5833 1240.6734 -836.2738 -2556.4613 -2906.2410 515.6647 -57.5113 311.7336 GINC-NODO02 AIMARA 2025-09-11T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 HF=-657.1221761 S2=0.781397 S2-1=0. S2A=0.750516 RMSD=6.347e-09 Dipole=0.3848271,0.0509797,1.7897825 Quadrupole=0.9896626,8.9666119,-9.9562746,0.3695234,-11.0937133,10.6301716 PG=C01 [X(C15H17O1)] 0 -2.7132367141 2.6366930878 -0.6169704382 0 -1.2717826982 1.9854766293 -2.1051094927 0 -2.0312585797 3.0857638744 -1.3634713476 0 -1.3603337767 3.7310166878 -0.7704931953 0 -2.8986525376 3.9702098247 -2.2098025655 0 -3.3350975197 4.8443594034 -1.665440744 0 -3.160749403 3.7844259762 -3.3730821949 0 -0.602738105 1.0290851614 -1.1131540207 0 -1.3532325025 0.5776429058 -0.4455836051 0 -0.0837979696 0.2156326574 -1.6422425444 0 0.1348968373 1.5504136136 -0.4826896067 0 -0.2392423031 2.5502063302 -3.0871691966 0 -0.1826051588 2.0930024575 -4.312774968 0 -0.1716326462 1.6004074658 -5.5827935383 0 0.7099967601 3.6177849949 -2.5893121646 0 0.1707 4.5637596527 -2.4181627166 0 1.1678758073 3.3238877296 -1.6316623796 0 1.5124032208 3.8109090918 -3.3140386454 0 0.6443355379 0.3726773044 -5.8656579632 0 0.8016174846 -0.6193957865 -4.8869605238 0 1.2687532852 0.1919095674 -7.1077885841 0 1.5575821154 -1.7618368057 -5.143340996 0 0.3175221308 -0.4954784043 -3.9146789901 0 2.0253507333 -0.9513546537 -7.3648700405 0 1.1765529857 0.9598265119 -7.8795735685 0 2.17234574 -1.9330677884 -6.3846577051 0 1.6633465573 -2.5254120074 -4.3688513859 0 2.5085803497 -1.0714885871 -8.3375735108 0 2.7649927171 -2.8284175002 -6.5869020854 0 -0.9077708618 2.2195204264 -6.6053473461 0 -0.9447599512 1.8000052271 -7.6129548032 0 -1.4898879105 3.1198095967 -6.396482111 0 -2.0031172148 1.412014395 -2.6953058121 Gaussian 16 11-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UM06 def2TZVPP SP #pM06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheckguess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:8,15,30,26,22,24,20,21,3,5,13,2,12,14,19,7/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.2,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC3C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;s2;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-2.7132,2.6367,-.617;-1.2718,1.9855,-2.1051;-2.0313,3.0858,-1.3635;-1.3603,3.731,-.7705;-2.8987,3.9702,-2.2098;-3.3351,4.8444,-1.6654;-3.1607,3.7844,-3.3731;-.6027,1.0291,-1.1132;-1.3532,.5776,-.4456;-.0838,.2156,-1.6422;.1349,1.5504,-.4827;-.2392,2.5502,-3.0872;-.1826,2.093,-4.3128;-.1716,1.6004,-5.5828;.71,3.6178,-2.5893;.1707,4.5638,-2.4182;1.1679,3.3239,-1.6317;1.5124,3.8109,-3.314;.6443,.3727,-5.8657;.8016,-.6194,-4.887;1.2688,.1919,-7.1078;1.5576,-1.7618,-5.1433;.3175,-.4955,-3.9147;2.0254,-.9514,-7.3649;1.1766,.9598,-7.8796;2.1723,-1.9331,-6.3847;1.6633,-2.5254,-4.3689;2.5086,-1.0715,-8.3376;2.765,-2.8284,-6.5869;-.9078,2.2195,-6.6053;-.9448,1.8,-7.613;-1.4899,3.1198,-6.3965;-2.0031,1.412,-2.6953; chk=5_iso_D.chk Mem=57428MB NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_iso_D.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.171734 0.000000 1.106355 1.528876 0.000000 1.746843 2.199080 1.103682 0.000000 2.085608 2.568430 1.500298 2.120200 0.000000 2.521863 3.552997 2.209941 2.437243 1.118459 0.000000 3.018892 2.900374 2.408820 3.165094 1.206826 2.017398 0.000000 2.699038 1.531757 2.516596 2.826977 3.888968 4.725159 4.386639 0.000000 2.473595 2.177764 2.755523 3.170076 4.124355 4.860114 4.703278 1.101223 0.000000 3.718422 2.181261 3.479651 3.840236 4.726773 5.656554 5.019932 1.100427 1.781715 0.000000 3.051213 2.190953 2.797375 2.659619 4.247441 4.928472 4.920007 1.101533 1.778254 1.781581 0.000000 3.497143 1.532808 2.543478 2.831633 3.139848 4.107161 3.184376 2.518467 3.479936 2.749947 2.814761 0.000000 4.512058 2.464073 3.619598 4.076505 3.914500 4.951419 3.551518 3.397941 4.315304 3.265888 3.881335 1.309333 0.000000 5.673891 3.667819 4.844293 5.395437 4.942638 5.989690 4.311332 4.526581 5.369651 4.177710 5.109552 2.671110 1.362247 0.000000 4.070774 2.612725 3.049625 2.758114 3.645625 4.326755 3.952814 3.256330 4.253816 3.619626 3.007095 1.512825 2.468203 3.715914 0.000000 3.908321 2.970909 2.854026 2.398404 3.133152 3.596657 3.552152 3.846450 4.701337 4.424142 3.581563 2.161023 3.133532 4.348970 1.102271 0.000000 4.069996 2.822664 3.219175 2.701705 4.157960 4.752867 4.688458 2.944494 3.912113 3.350828 2.352104 2.167271 3.244571 4.513990 1.101418 1.774887 0.000000 5.148688 3.541949 4.109512 3.837789 4.549959 5.223424 4.673601 4.129923 5.185934 4.274199 3.876068 2.170047 2.611844 3.587415 1.098354 1.780322 1.785015 0.000000 6.629312 4.518225 5.898248 6.423227 6.233802 7.312568 5.686091 4.957051 5.780095 4.288599 5.533800 3.639003 2.460649 1.501046 4.611884 5.447451 5.187529 4.368723 0.000000 6.417876 4.338553 5.845372 6.367529 6.474848 7.572531 6.114395 4.351014 5.079578 3.465462 4.954815 3.790648 2.942021 2.521691 4.820921 5.775649 5.126460 4.754671 1.402425 0.000000 7.997745 5.890501 7.229222 7.720019 7.458759 8.512337 6.817236 6.335534 7.169977 5.630466 6.857339 4.899081 3.678681 2.526695 5.697847 6.504720 6.309312 5.248720 1.401950 2.410085 0.000000 7.620695 5.592720 7.118035 7.603122 7.830711 8.926138 7.493831 5.357111 6.001244 4.343064 5.892089 5.103933 4.310206 3.806309 6.015130 7.025896 6.192605 5.865483 2.431442 1.393695 2.785606 0.000000 5.465426 3.457683 4.985050 5.528505 5.761315 6.849421 5.541596 3.319596 3.997203 2.414685 3.999697 3.204833 2.666241 2.722979 4.339305 5.277974 4.530212 4.509266 2.160282 1.093177 3.401954 2.156623 0.000000 8.992355 6.867397 8.292840 8.767740 8.662697 9.736950 8.078219 7.064909 7.850426 6.209576 7.562874 5.973946 4.843394 3.809727 6.738928 7.637154 7.202960 6.273078 2.430617 2.783479 1.394842 2.410577 3.876638 0.000000 8.407601 6.355371 7.567645 8.040791 7.603684 8.605814 6.862872 6.996793 7.861939 6.406763 7.493179 5.244132 3.981639 2.739187 5.938795 6.620203 6.680214 5.393105 2.164222 3.404446 1.092634 3.878093 4.310016 2.153599 0.000000 8.832771 6.747707 8.250532 8.722415 8.831372 9.926553 8.378617 6.653134 7.348876 5.674293 7.149760 6.065388 5.103698 4.315399 6.881503 7.870733 7.157898 6.546564 2.814363 2.418207 2.419696 1.395751 3.407026 1.395057 3.405175 0.000000 7.738115 5.838461 7.359872 7.825198 8.225961 9.306256 8.004843 5.326270 5.841295 4.242668 5.835303 5.569960 4.973976 4.675809 6.466414 7.502635 6.477037 6.425292 3.417270 2.154974 3.878314 1.092734 2.477528 3.403650 4.970817 2.161811 0.000000 10.031236 7.904416 9.302203 9.761827 9.602420 10.661294 8.964786 8.141557 8.939616 7.294146 8.614403 6.945067 5.784072 4.680960 7.633263 8.500655 8.129334 7.075739 3.416342 3.876189 2.155393 3.403542 4.969358 1.092747 2.471902 2.160845 4.310344 0.000000 9.773357 7.717227 9.233948 9.688917 9.872042 10.968290 9.443133 7.495589 8.141058 6.467728 7.959458 7.085418 6.170929 5.408003 7.858579 8.874290 8.059531 7.507415 3.906967 3.409460 3.410635 2.163170 4.309698 2.162330 4.306383 1.092604 2.495032 2.493471 0.000000 6.268524 4.520998 5.430457 6.044415 5.133161 6.097899 4.239384 5.627999 6.390375 5.415432 6.246743 3.596368 2.407854 1.403858 4.549819 4.918442 5.501407 4.384344 2.523292 3.732868 3.016772 4.905776 4.014008 4.385718 2.748615 5.174921 5.841827 5.050030 6.242693 0.000000 7.264389 5.520662 6.472225 7.121853 6.141786 7.096107 5.179291 6.554289 7.282323 6.237058 7.215860 4.641475 3.399693 2.181541 5.592810 5.989028 6.523903 5.344349 2.759626 4.041581 2.782230 5.004740 4.532091 4.056240 2.297162 5.016064 6.002971 4.549298 6.019746 1.092078 0.000000 5.927288 4.444115 5.062158 5.660575 4.498454 5.362986 3.517732 5.750802 6.472594 5.745792 6.330551 3.583311 2.665550 2.169901 4.425157 4.546380 5.459749 4.358076 3.519008 4.638029 4.085175 5.889644 4.743035 5.465259 3.738314 6.240486 6.776629 6.109220 7.315851 1.092248 1.875861 0.000000 2.514674 1.100927 2.139162 3.081533 2.753554 3.823060 2.725405 2.147301 2.485916 2.494806 3.079924 2.135484 2.528679 3.424531 3.498235 3.838722 3.852505 4.300745 4.259150 4.098355 5.627059 5.361417 3.242031 6.604460 6.098476 6.498876 5.634451 7.639266 7.473999 4.140081 5.045189 4.108366 0.000000 1.0329106 0.2662429 0.2352149 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. 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= 824 824 824 824 824 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.695849269194 -656.717742429143 -0.021893159948 -656.716759910887 0.000982518255 -656.718502650008 -0.001742739121 -656.718517073328 -0.000014423320 -656.718525563457 -0.000008490129 -656.718526185118 -0.000000621661 -656.718526541801 -0.000000356683 -656.718526655863 -0.000000114062 -656.718526725958 -0.000000070095 -656.718526744870 -0.000000018912 -656.718526750630 -0.000000005760 -656.718526751523 -0.000000000893 -656.718526751780 -0.000000000257 -656.718526751842 -0.000000000062 -656.718526752 15 0.7875 6.529659496732e+02 -3.531173924091e+03 1.219089183995e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525802295 LenY= 7525110903 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. 0.7875 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.00055 0.04191 0.00068 -0.00002 0.00035 -0.00005 -0.00028 -0.00355 0.00039 0.00013 0.00005 -0.03800 0.07475 -0.04859 0.04205 -0.00166 -0.00098 -0.00056 0.00906 -0.00315 -0.00429 0.00203 0.00054 0.00191 0.00055 -0.00204 -0.00019 -0.00017 0.00046 0.08682 -0.01235 -0.01205 -0.00067 2.47004 47.11082 0.76654 -0.07195 0.39322 -0.23857 0.17205 -3.98961 1.74706 0.58590 0.23401 -42.72146 84.03401 -54.61927 47.26876 -7.42478 -4.37494 -2.49047 10.18040 -3.53755 -4.81855 2.28598 2.40348 2.15272 2.43782 -2.29211 -0.86356 -0.76764 2.03594 97.59766 -55.22367 -53.85911 -3.00292 0.88137 16.81031 0.27352 -0.02567 0.14031 -0.08513 0.06139 -1.42359 0.62340 0.20906 0.08350 -15.24408 29.98542 -19.48951 16.86667 -2.64935 -1.56109 -0.88866 3.63262 -1.26229 -1.71938 0.81569 0.85762 0.76815 0.86988 -0.81788 -0.30814 -0.27391 0.72647 34.82527 -19.70518 -19.21827 -1.07152 0.82392 15.71448 0.25569 -0.02400 0.13116 -0.07958 0.05739 -1.33079 0.58276 0.19543 0.07806 -14.25035 28.03073 -18.21903 15.76716 -2.47664 -1.45932 -0.83073 3.39582 -1.18000 -1.60729 0.76252 0.80172 0.71807 0.81317 -0.76456 -0.28805 -0.25606 0.67912 32.55507 -18.42064 -17.96547 -1.00167 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.000262 -0.007392 -0.000457 -0.001136 0.000344 -0.000108 0.002009 -0.001512 -0.001175 -0.002115 -0.001034 -0.021243 0.294234 -0.090934 -0.012256 -0.002796 -0.002514 0.002071 0.009859 -0.014769 -0.006332 0.004691 -0.003228 0.006121 0.001792 -0.012194 -0.000590 0.000256 -0.000433 0.330874 -0.024039 0.006558 0.002573 -0.001000 -0.024761 -0.001293 -0.000421 -0.000653 -0.000079 -0.001560 -0.000001 -0.000620 -0.000648 -0.001383 -0.029818 0.045395 -0.009790 0.009366 0.003054 -0.002043 -0.000975 0.000719 0.011848 0.002031 0.000093 0.007957 -0.002038 -0.000088 0.004908 0.001362 -0.000377 -0.000334 -0.022808 -0.022192 0.035069 -0.005099 0.001262 0.032153 0.001750 0.001557 0.000309 0.000188 -0.000449 0.001513 0.001794 0.002763 0.002417 0.051061 -0.339630 0.100724 0.002890 -0.000257 0.004557 -0.001096 -0.010578 0.002922 0.004301 -0.004784 -0.004729 -0.004083 -0.001704 0.007285 -0.000771 0.000121 0.000767 -0.308066 0.046231 -0.041628 0.002527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.000311 0.010840 -0.001759 -0.000188 -0.001628 -0.000799 -0.002094 -0.000148 0.000078 -0.000472 -0.000201 0.067350 0.407434 -0.130070 0.021934 -0.001558 0.000353 0.007387 0.006532 -0.013494 -0.018667 0.005181 -0.003842 0.004924 -0.004843 -0.013556 -0.000709 -0.000772 0.000091 0.516991 0.023554 -0.029059 0.005433 -0.001579 -0.034724 -0.002625 -0.000815 -0.001269 -0.000822 -0.001474 -0.000781 -0.000498 0.000773 0.000740 -0.026762 -0.133476 0.060180 0.017880 0.000755 0.004053 0.001818 0.008390 -0.014646 -0.012172 0.005219 0.001242 0.004144 -0.005078 -0.009631 0.000528 -0.000970 -0.000240 -0.242052 -0.006277 -0.018348 -0.005522 0.000458 -0.014558 0.002029 0.001618 0.001416 0.000806 0.001348 -0.000805 -0.001243 -0.003047 -0.000683 0.036118 -0.164493 0.030162 0.030638 0.004448 0.000734 0.003597 0.008601 -0.004110 -0.008360 0.002671 -0.002880 0.003856 0.004349 -0.005041 -0.000802 0.001032 -0.000491 -0.154587 0.033890 0.009988 -0.000837 0.8508 0.1184 0.512 -0.0153 0.9794 -0.2011 -0.5253 0.1633 0.8351 -0.0013 -0.0011 0.0023 -0.67 -0.581 1.251 -0.239 -0.207 0.446 -0.223 -0.194 0.417 1 H 1 -0.6031 0.7829 -0.1529 0.6254 0.583 0.5186 -0.4952 -0.2172 0.8412 -0.0303 -0.0261 0.0564 -4.062 -3.5 7.562 -1.449 -1.249 2.698 -1.355 -1.168 2.522 2 C 13 0.6381 0.7695 0.0256 0.566 -0.4914 0.662 -0.522 0.4079 0.7491 -0.0027 -0.002 0.0047 -0.36 -0.268 0.629 -0.129 -0.096 0.224 -0.12 -0.09 0.21 3 C 13 0.6768 -0.5649 0.472 0.7059 0.6799 -0.1984 -0.2088 0.4675 0.8589 -0.0015 -0.0011 0.0026 -0.826 -0.581 1.407 -0.295 -0.207 0.502 -0.276 -0.194 0.469 4 H 1 0.4439 0.8508 -0.2813 0.6456 -0.0859 0.7589 0.6214 -0.5185 -0.5873 -0.002 -9.0E-4 0.0029 -0.264 -0.125 0.389 -0.094 -0.045 0.139 -0.088 -0.042 0.13 5 C 13 0.7527 0.6528 0.0856 0.3605 -0.5175 0.776 -0.5509 0.5533 0.6249 -9.0E-4 -7.0E-4 0.0016 -0.477 -0.391 0.868 -0.17 -0.139 0.31 -0.159 -0.13 0.289 6 H 1 0.2888 0.8951 -0.3396 0.5092 0.1568 0.8462 0.8107 -0.4173 -0.4105 -0.0027 -0.0011 0.0038 0.199 0.079 -0.277 0.071 0.028 -0.099 0.066 0.026 -0.093 7 O 17 0.9402 0.2031 0.2735 -0.2833 0.912 0.2967 -0.1891 -0.3564 0.915 -0.0018 -2.0E-4 0.002 -0.238 -0.029 0.267 -0.085 -0.01 0.095 -0.079 -0.01 0.089 8 C 13 0.8208 0.4733 0.3198 -0.5547 0.794 0.2485 -0.1363 -0.3814 0.9143 -0.0013 -0.0011 0.0024 -0.706 -0.567 1.274 -0.252 -0.202 0.454 -0.236 -0.189 0.425 9 H 1 0.0781 0.8651 0.4954 0.9881 -0.0013 -0.1536 0.1323 -0.5015 0.855 -0.0024 -0.0022 0.0047 -1.299 -1.192 2.492 -0.464 -0.426 0.889 -0.433 -0.398 0.831 10 H 1 0.2046 0.9702 0.1301 0.958 -0.1712 -0.2299 0.2008 -0.1716 0.9645 -0.0015 -0.0012 0.0027 -0.809 -0.627 1.437 -0.289 -0.224 0.513 -0.27 -0.209 0.479 11 H 1 -0.651 0.7079 -0.2741 0.7586 0.6192 -0.2026 -0.0264 0.3399 0.9401 -0.1057 0.0409 0.0649 -14.19 5.485 8.705 -5.063 1.957 3.106 -4.733 1.83 2.904 12 C 13 -0.0474 0.3831 0.9225 -0.6249 0.7091 -0.3266 0.7793 0.5919 -0.2058 -0.4011 -0.2379 0.639 -53.822 -31.921 85.743 -19.205 -11.39 30.595 -17.953 -10.648 28.601 13 C 13 0.7917 0.5718 -0.2149 -0.5004 0.8089 0.3086 0.3503 -0.1368 0.9266 -0.2012 0.0822 0.119 -27.001 11.029 15.972 -9.635 3.935 5.699 -9.007 3.679 5.328 14 C 13 0.6991 -0.6627 0.2685 -0.5826 -0.3102 0.7512 0.4146 0.6816 0.603 -0.0262 -0.0236 0.0498 -3.514 -3.171 6.684 -1.254 -1.131 2.385 -1.172 -1.058 2.23 15 C 13 0.6477 0.4757 -0.5952 0.7558 -0.3026 0.5807 -0.0961 0.826 0.5555 -0.0046 -0.0016 0.0062 -2.473 -0.85 3.322 -0.882 -0.303 1.185 -0.825 -0.283 1.108 16 H 1 0.9105 -0.0078 -0.4134 -0.0322 0.9954 -0.0898 0.4122 0.0951 0.9061 -0.0044 -0.0021 0.0065 -2.325 -1.131 3.456 -0.83 -0.404 1.233 -0.776 -0.377 1.153 17 H 1 -0.552 0.7838 -0.2844 -0.4395 0.0164 0.8981 0.7086 0.6207 0.3354 -0.0075 -0.0019 0.0094 -3.992 -1.024 5.017 -1.425 -0.366 1.79 -1.332 -0.342 1.673 18 H 1 -0.1944 -0.3863 0.9017 -0.5857 0.7831 0.2091 0.7868 0.4875 0.3785 -0.0161 -0.0019 0.0179 -2.157 -0.251 2.408 -0.77 -0.09 0.859 -0.719 -0.084 0.803 19 C 13 0.8346 0.3295 0.4414 -0.3175 -0.367 0.8744 -0.4501 0.8699 0.2017 -0.0278 0.01 0.0179 -3.736 1.337 2.399 -1.333 0.477 0.856 -1.246 0.446 0.8 20 C 13 0.7164 0.5608 0.4151 -0.2218 -0.381 0.8976 -0.6615 0.7351 0.1485 -0.028 0.0109 0.0171 -3.757 1.457 2.3 -1.341 0.52 0.821 -1.253 0.486 0.767 21 C 13 -0.3768 -0.0713 0.9235 -0.4828 0.866 -0.1302 0.7905 0.4949 0.3608 -0.0071 -0.0032 0.0103 -0.955 -0.429 1.384 -0.341 -0.153 0.494 -0.319 -0.143 0.462 22 C 13 -0.3356 0.1046 0.9362 0.8948 0.3461 0.2821 -0.2945 0.9323 -0.2097 -0.0055 -0.0043 0.0098 -2.932 -2.306 5.239 -1.046 -0.823 1.869 -0.978 -0.769 1.747 23 H 1 -0.0352 -0.5868 0.809 -0.5582 0.683 0.4711 0.829 0.435 0.3515 -0.0071 -0.0034 0.0105 -0.947 -0.457 1.404 -0.338 -0.163 0.501 -0.316 -0.152 0.468 24 C 13 0.3449 -0.3742 0.8608 0.6647 0.7449 0.0575 0.6627 -0.5524 -0.5056 -0.0056 -0.0041 0.0097 -3.003 -2.174 5.177 -1.072 -0.776 1.847 -1.002 -0.725 1.727 25 H 1 0.8268 0.4535 0.3328 -0.2058 -0.3068 0.9292 -0.5235 0.8368 0.1604 -0.0235 0.0111 0.0124 -3.154 1.487 1.667 -1.126 0.531 0.595 -1.052 0.496 0.556 26 C 13 -0.5645 0.0992 0.8194 0.7605 0.4483 0.4697 -0.3207 0.8884 -0.3285 -0.0012 -7.0E-4 0.0019 -0.657 -0.364 1.021 -0.235 -0.13 0.364 -0.219 -0.121 0.341 27 H 1 0.0088 0.7889 -0.6145 0.795 0.3672 0.4829 -0.6066 0.4928 0.6239 -0.0012 -7.0E-4 0.0019 -0.635 -0.368 1.003 -0.227 -0.131 0.358 -0.212 -0.123 0.335 28 H 1 0.0105 0.9337 0.358 0.9842 -0.0728 0.1611 -0.1765 -0.3507 0.9197 -5.0E-4 -5.0E-4 0.001 -0.278 -0.256 0.534 -0.099 -0.091 0.19 -0.093 -0.085 0.178 29 H 1 0.588 -0.563 0.5808 -0.181 0.6083 0.7728 0.7884 0.5595 -0.2557 -0.4033 -0.373 0.7763 -54.113 -50.06 104.173 -19.309 -17.863 37.171 -18.05 -16.698 34.748 30 C 13 -0.6159 0.7348 -0.2841 0.7868 0.5553 -0.2695 0.0403 0.3895 0.9201 -0.055 -0.0053 0.0603 -29.365 -2.81 32.174 -10.478 -1.003 11.481 -9.795 -0.937 10.732 31 H 1 0.3185 -0.0026 0.9479 0.7768 0.5739 -0.2594 -0.5433 0.819 0.1848 -0.0478 -0.0088 0.0566 -25.514 -4.685 30.199 -9.104 -1.672 10.776 -8.511 -1.563 10.073 32 H 1 PT6877.300S 2025-09-11T13:19:15.000 -10.24996 -10.24303 -10.24143 -10.24131 -10.24054 -10.24037 -10.23977 -10.23959 -10.23848 -10.23119 -10.22368 -1.06893 -0.87505 -0.84497 -0.81645 -0.77007 -0.75587 -0.74050 -0.72278 -0.69067 -0.64634 -0.62048 -0.61131 -0.59105 -0.55621 -0.53399 -0.50732 -0.49083 -0.48579 -0.46647 -0.46373 -0.44877 -0.44410 -0.44188 -0.43040 -0.42634 -0.41599 -0.41003 -0.39665 -0.39593 -0.38742 -0.37443 -0.37255 -0.36206 -0.35567 -0.34793 -0.34012 -0.32919 -0.27611 -0.26846 -0.26284 -0.25479 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4.01583 4.02121 4.03661 4.04880 4.06149 4.06449 4.07096 4.08430 4.09527 4.09936 4.10648 4.11206 4.12579 4.13926 4.14930 4.15723 4.16095 4.16305 4.16810 4.17878 4.18774 4.19036 4.20335 4.20767 4.21415 4.21676 4.22017 4.22458 4.23754 4.24435 4.25517 4.26952 4.27709 4.28813 4.30104 4.30205 4.31362 4.31795 4.33107 4.34070 4.35917 4.37978 4.38717 4.38855 4.40900 4.42784 4.43353 4.45261 4.46613 4.48073 4.48576 4.49298 4.51656 4.52220 4.53085 4.54836 4.55127 4.55707 4.57282 4.58032 4.59545 4.60423 4.61580 4.62825 4.63975 4.64729 4.65754 4.66619 4.67078 4.69394 4.70072 4.70714 4.71624 4.73047 4.73464 4.74400 4.74612 4.75830 4.76947 4.78379 4.79934 4.82241 4.83151 4.84101 4.84867 4.85285 4.88490 4.89343 4.89804 4.90722 4.92988 4.95114 4.96284 4.98155 4.98978 5.00639 5.01678 5.03268 5.04738 5.05695 5.07227 5.09010 5.11018 5.11413 5.11857 5.13970 5.15282 5.16518 5.18013 5.19011 5.20522 5.21257 5.22592 5.22839 5.23809 5.24613 5.25074 5.27152 5.28360 5.29976 5.30318 5.30862 5.31791 5.34172 5.35005 5.37748 5.39835 5.42464 5.46952 5.47930 5.50892 5.53025 5.53844 5.56437 5.57115 5.59240 5.60613 5.62952 5.65071 5.66120 5.67464 5.70353 5.73833 5.76956 5.78050 5.87131 5.95341 6.06885 6.09254 6.21536 6.32961 6.46860 6.56252 6.61067 6.77177 6.85557 7.07550 7.09784 22.65421 22.83121 23.05601 23.08775 23.12186 23.15976 23.17644 23.23051 23.28730 23.30911 23.38610 23.57253 23.61556 23.75361 24.07417 43.86547 0.9850 0.1784 4.5975 4.7052 -101.0855 -89.2558 -114.7593 -0.2710 -15.4982 14.6189 0.6147 12.4444 -13.0591 -0.2710 -15.4982 14.6189 53.4369 -369.4312 1224.1676 31.2587 -153.2715 448.5834 108.5782 -205.0306 437.7822 -20.4700 -1666.4817 -3112.7248 -12244.7607 803.7264 292.5708 728.9954 1120.7253 -169.6738 1233.4393 -832.2855 -2575.7023 -2923.8727 526.0369 -60.4595 298.5028 GINC-NODO02 AIMARA 2025-09-11T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 HF=-656.7185268 S2=0.787486 S2-1=0. S2A=0.750673 RMSD=7.267e-09 Dipole=0.3875111,0.0702054,1.8087915 Quadrupole=0.4569962,9.2521181,-9.7091143,-0.2014755,-11.5224995,10.8687705 PG=C01 [X(C15H17O1)] 0 -2.7132367141 2.6366930878 -0.6169704382 0 -1.2717826982 1.9854766293 -2.1051094927 0 -2.0312585797 3.0857638744 -1.3634713476 0 -1.3603337767 3.7310166878 -0.7704931953 0 -2.8986525376 3.9702098247 -2.2098025655 0 -3.3350975197 4.8443594034 -1.665440744 0 -3.160749403 3.7844259762 -3.3730821949 0 -0.602738105 1.0290851614 -1.1131540207 0 -1.3532325025 0.5776429058 -0.4455836051 0 -0.0837979696 0.2156326574 -1.6422425444 0 0.1348968373 1.5504136136 -0.4826896067 0 -0.2392423031 2.5502063302 -3.0871691966 0 -0.1826051588 2.0930024575 -4.312774968 0 -0.1716326462 1.6004074658 -5.5827935383 0 0.7099967601 3.6177849949 -2.5893121646 0 0.1707 4.5637596527 -2.4181627166 0 1.1678758073 3.3238877296 -1.6316623796 0 1.5124032208 3.8109090918 -3.3140386454 0 0.6443355379 0.3726773044 -5.8656579632 0 0.8016174846 -0.6193957865 -4.8869605238 0 1.2687532852 0.1919095674 -7.1077885841 0 1.5575821154 -1.7618368057 -5.143340996 0 0.3175221308 -0.4954784043 -3.9146789901 0 2.0253507333 -0.9513546537 -7.3648700405 0 1.1765529857 0.9598265119 -7.8795735685 0 2.17234574 -1.9330677884 -6.3846577051 0 1.6633465573 -2.5254120074 -4.3688513859 0 2.5085803497 -1.0714885871 -8.3375735108 0 2.7649927171 -2.8284175002 -6.5869020854 0 -0.9077708618 2.2195204264 -6.6053473461 0 -0.9447599512 1.8000052271 -7.6129548032 0 -1.4898879105 3.1198095967 -6.396482111 0 -2.0031172148 1.412014395 -2.6953058121 Gaussian 16 11-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UPBE1PBE def2TZVPP SP #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:8,15,30,26,22,24,20,21,3,5,13,2,12,14,19,7/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.2,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC3C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;s2;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-2.7132,2.6367,-.617;-1.2718,1.9855,-2.1051;-2.0313,3.0858,-1.3635;-1.3603,3.731,-.7705;-2.8987,3.9702,-2.2098;-3.3351,4.8444,-1.6654;-3.1607,3.7844,-3.3731;-.6027,1.0291,-1.1132;-1.3532,.5776,-.4456;-.0838,.2156,-1.6422;.1349,1.5504,-.4827;-.2392,2.5502,-3.0872;-.1826,2.093,-4.3128;-.1716,1.6004,-5.5828;.71,3.6178,-2.5893;.1707,4.5638,-2.4182;1.1679,3.3239,-1.6317;1.5124,3.8109,-3.314;.6443,.3727,-5.8657;.8016,-.6194,-4.887;1.2688,.1919,-7.1078;1.5576,-1.7618,-5.1433;.3175,-.4955,-3.9147;2.0254,-.9514,-7.3649;1.1766,.9598,-7.8796;2.1723,-1.9331,-6.3847;1.6633,-2.5254,-4.3689;2.5086,-1.0715,-8.3376;2.765,-2.8284,-6.5869;-.9078,2.2195,-6.6053;-.9448,1.8,-7.613;-1.4899,3.1198,-6.3965;-2.0031,1.412,-2.6953; chk=5_iso_D.chk Mem=57428MB NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_iso_D.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0341415523 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.171734 0.000000 1.106355 1.528876 0.000000 1.746843 2.199080 1.103682 0.000000 2.085608 2.568430 1.500298 2.120200 0.000000 2.521863 3.552997 2.209941 2.437243 1.118459 0.000000 3.018892 2.900374 2.408820 3.165094 1.206826 2.017398 0.000000 2.699038 1.531757 2.516596 2.826977 3.888968 4.725159 4.386639 0.000000 2.473595 2.177764 2.755523 3.170076 4.124355 4.860114 4.703278 1.101223 0.000000 3.718422 2.181261 3.479651 3.840236 4.726773 5.656554 5.019932 1.100427 1.781715 0.000000 3.051213 2.190953 2.797375 2.659619 4.247441 4.928472 4.920007 1.101533 1.778254 1.781581 0.000000 3.497143 1.532808 2.543478 2.831633 3.139848 4.107161 3.184376 2.518467 3.479936 2.749947 2.814761 0.000000 4.512058 2.464073 3.619598 4.076505 3.914500 4.951419 3.551518 3.397941 4.315304 3.265888 3.881335 1.309333 0.000000 5.673891 3.667819 4.844293 5.395437 4.942638 5.989690 4.311332 4.526581 5.369651 4.177710 5.109552 2.671110 1.362247 0.000000 4.070774 2.612725 3.049625 2.758114 3.645625 4.326755 3.952814 3.256330 4.253816 3.619626 3.007095 1.512825 2.468203 3.715914 0.000000 3.908321 2.970909 2.854026 2.398404 3.133152 3.596657 3.552152 3.846450 4.701337 4.424142 3.581563 2.161023 3.133532 4.348970 1.102271 0.000000 4.069996 2.822664 3.219175 2.701705 4.157960 4.752867 4.688458 2.944494 3.912113 3.350828 2.352104 2.167271 3.244571 4.513990 1.101418 1.774887 0.000000 5.148688 3.541949 4.109512 3.837789 4.549959 5.223424 4.673601 4.129923 5.185934 4.274199 3.876068 2.170047 2.611844 3.587415 1.098354 1.780322 1.785015 0.000000 6.629312 4.518225 5.898248 6.423227 6.233802 7.312568 5.686091 4.957051 5.780095 4.288599 5.533800 3.639003 2.460649 1.501046 4.611884 5.447451 5.187529 4.368723 0.000000 6.417876 4.338553 5.845372 6.367529 6.474848 7.572531 6.114395 4.351014 5.079578 3.465462 4.954815 3.790648 2.942021 2.521691 4.820921 5.775649 5.126460 4.754671 1.402425 0.000000 7.997745 5.890501 7.229222 7.720019 7.458759 8.512337 6.817236 6.335534 7.169977 5.630466 6.857339 4.899081 3.678681 2.526695 5.697847 6.504720 6.309312 5.248720 1.401950 2.410085 0.000000 7.620695 5.592720 7.118035 7.603122 7.830711 8.926138 7.493831 5.357111 6.001244 4.343064 5.892089 5.103933 4.310206 3.806309 6.015130 7.025896 6.192605 5.865483 2.431442 1.393695 2.785606 0.000000 5.465426 3.457683 4.985050 5.528505 5.761315 6.849421 5.541596 3.319596 3.997203 2.414685 3.999697 3.204833 2.666241 2.722979 4.339305 5.277974 4.530212 4.509266 2.160282 1.093177 3.401954 2.156623 0.000000 8.992355 6.867397 8.292840 8.767740 8.662697 9.736950 8.078219 7.064909 7.850426 6.209576 7.562874 5.973946 4.843394 3.809727 6.738928 7.637154 7.202960 6.273078 2.430617 2.783479 1.394842 2.410577 3.876638 0.000000 8.407601 6.355371 7.567645 8.040791 7.603684 8.605814 6.862872 6.996793 7.861939 6.406763 7.493179 5.244132 3.981639 2.739187 5.938795 6.620203 6.680214 5.393105 2.164222 3.404446 1.092634 3.878093 4.310016 2.153599 0.000000 8.832771 6.747707 8.250532 8.722415 8.831372 9.926553 8.378617 6.653134 7.348876 5.674293 7.149760 6.065388 5.103698 4.315399 6.881503 7.870733 7.157898 6.546564 2.814363 2.418207 2.419696 1.395751 3.407026 1.395057 3.405175 0.000000 7.738115 5.838461 7.359872 7.825198 8.225961 9.306256 8.004843 5.326270 5.841295 4.242668 5.835303 5.569960 4.973976 4.675809 6.466414 7.502635 6.477037 6.425292 3.417270 2.154974 3.878314 1.092734 2.477528 3.403650 4.970817 2.161811 0.000000 10.031236 7.904416 9.302203 9.761827 9.602420 10.661294 8.964786 8.141557 8.939616 7.294146 8.614403 6.945067 5.784072 4.680960 7.633263 8.500655 8.129334 7.075739 3.416342 3.876189 2.155393 3.403542 4.969358 1.092747 2.471902 2.160845 4.310344 0.000000 9.773357 7.717227 9.233948 9.688917 9.872042 10.968290 9.443133 7.495589 8.141058 6.467728 7.959458 7.085418 6.170929 5.408003 7.858579 8.874290 8.059531 7.507415 3.906967 3.409460 3.410635 2.163170 4.309698 2.162330 4.306383 1.092604 2.495032 2.493471 0.000000 6.268524 4.520998 5.430457 6.044415 5.133161 6.097899 4.239384 5.627999 6.390375 5.415432 6.246743 3.596368 2.407854 1.403858 4.549819 4.918442 5.501407 4.384344 2.523292 3.732868 3.016772 4.905776 4.014008 4.385718 2.748615 5.174921 5.841827 5.050030 6.242693 0.000000 7.264389 5.520662 6.472225 7.121853 6.141786 7.096107 5.179291 6.554289 7.282323 6.237058 7.215860 4.641475 3.399693 2.181541 5.592810 5.989028 6.523903 5.344349 2.759626 4.041581 2.782230 5.004740 4.532091 4.056240 2.297162 5.016064 6.002971 4.549298 6.019746 1.092078 0.000000 5.927288 4.444115 5.062158 5.660575 4.498454 5.362986 3.517732 5.750802 6.472594 5.745792 6.330551 3.583311 2.665550 2.169901 4.425157 4.546380 5.459749 4.358076 3.519008 4.638029 4.085175 5.889644 4.743035 5.465259 3.738314 6.240486 6.776629 6.109220 7.315851 1.092248 1.875861 0.000000 2.514674 1.100927 2.139162 3.081533 2.753554 3.823060 2.725405 2.147301 2.485916 2.494806 3.079924 2.135484 2.528679 3.424531 3.498235 3.838722 3.852505 4.300745 4.259150 4.098355 5.627059 5.361417 3.242031 6.604460 6.098476 6.498876 5.634451 7.639266 7.473999 4.140081 5.045189 4.108366 0.000000 1.0329106 0.2662429 0.2352149 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. 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= 824 824 824 824 824 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.444156497508 -656.458818793670 -0.014662296162 -656.457642481829 0.001176311841 -656.459420441180 -0.001777959352 -656.459456029525 -0.000035588344 -656.459459113264 -0.000003083739 -656.459460185972 -0.000001072708 -656.459460670530 -0.000000484558 -656.459460878426 -0.000000207896 -656.459460933262 -0.000000054836 -656.459460947224 -0.000000013962 -656.459460948973 -0.000000001749 -656.459460949532 -0.000000000560 -656.459460949626 -0.000000000093 -656.459460950 14 0.7904 6.527417435832e+02 -3.530773431233e+03 1.219206104582e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525802295 LenY= 7525110903 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. 0.7904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.00059 0.04041 0.00108 -0.00001 0.00039 -0.00005 -0.00004 -0.00267 0.00046 0.00011 0.00005 -0.03154 0.04243 -0.04801 0.04069 -0.00107 -0.00053 -0.00040 0.00984 -0.00349 -0.00449 0.00194 0.00044 0.00180 0.00044 -0.00143 -0.00022 -0.00019 0.00042 0.05138 -0.01041 -0.01004 -0.00039 2.64124 45.42822 1.21557 -0.05749 0.43846 -0.20700 0.02500 -3.00278 2.04838 0.50037 0.20208 -35.46149 47.70402 -53.97538 45.74474 -4.77202 -2.36403 -1.80898 11.06331 -3.91932 -5.05203 2.17666 1.95611 2.01852 1.94983 -1.60860 -0.97399 -0.84938 1.86698 57.76266 -46.53215 -44.85760 -1.75676 0.94246 16.20992 0.43375 -0.02052 0.15645 -0.07386 0.00892 -1.07147 0.73091 0.17855 0.07211 -12.65354 17.02198 -19.25976 16.32286 -1.70278 -0.84354 -0.64549 3.94766 -1.39851 -1.80269 0.77669 0.69799 0.72026 0.69575 -0.57399 -0.34754 -0.30308 0.66619 20.61115 -16.60383 -16.00631 -0.62685 0.88102 15.15322 0.40547 -0.01918 0.14625 -0.06905 0.00834 -1.00162 0.68326 0.16691 0.06741 -11.82868 15.91235 -18.00425 15.25880 -1.59178 -0.78855 -0.60341 3.69032 -1.30734 -1.68517 0.72606 0.65249 0.67331 0.65039 -0.53657 -0.32489 -0.28332 0.62276 19.26755 -15.52145 -14.96288 -0.58599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.000301 -0.007391 -0.000474 -0.001119 0.000488 -0.000094 0.002437 -0.001824 -0.001093 -0.002101 -0.001056 -0.019462 0.280390 -0.096127 -0.012534 -0.002570 -0.002373 0.002239 0.011300 -0.016182 -0.007262 0.005518 -0.003228 0.007014 0.001847 -0.013675 -0.000514 0.000353 -0.000553 0.336599 -0.017505 0.008553 0.002714 -0.000899 -0.025086 -0.001077 -0.000468 -0.000720 -0.000082 -0.001878 0.000069 -0.000640 -0.000470 -0.001399 -0.023683 0.033945 -0.009159 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1.79701 1.81032 1.83188 1.83967 1.85154 1.86543 1.87209 1.90544 1.91436 1.92663 1.94662 1.96996 1.97266 1.97915 1.99044 1.99842 2.00675 2.00938 2.02805 2.04123 2.05210 2.05996 2.07073 2.07772 2.09642 2.11467 2.12365 2.14003 2.14286 2.18281 2.19287 2.20206 2.21124 2.23583 2.23860 2.25864 2.28268 2.29502 2.30440 2.32426 2.34469 2.35720 2.38036 2.38716 2.39023 2.40310 2.43024 2.44786 2.47239 2.47935 2.49315 2.51843 2.54118 2.55062 2.56584 2.57938 2.58732 2.58956 2.61138 2.62758 2.63282 2.64055 2.64248 2.65655 2.67076 2.67618 2.68313 2.68789 2.69812 2.71215 2.71946 2.72653 2.73447 2.74861 2.75762 2.76717 2.78113 2.78627 2.78918 2.79837 2.80625 2.81110 2.81955 2.82382 2.83153 2.84014 2.84480 2.84984 2.85064 2.85934 2.86860 2.87365 2.88224 2.90143 2.90927 2.91735 2.92471 2.93516 2.93665 2.94659 2.95583 2.96006 2.97642 2.98515 2.98759 2.99501 2.99763 3.00777 3.01721 3.02091 3.02644 3.03602 3.04092 3.04365 3.04676 3.05596 3.06106 3.06230 3.06933 3.07321 3.08015 3.08882 3.09459 3.10196 3.11074 3.11203 3.11914 3.13034 3.13647 3.14934 3.15881 3.16708 3.17397 3.18469 3.18554 3.19031 3.19586 3.20510 3.20982 3.22094 3.22412 3.23652 3.24338 3.25368 3.25695 3.25804 3.26314 3.27660 3.28824 3.30571 3.30764 3.32079 3.32384 3.33126 3.33468 3.33573 3.34388 3.35685 3.36282 3.36974 3.37666 3.38982 3.39801 3.40315 3.41339 3.41582 3.42278 3.42469 3.42880 3.43600 3.44367 3.45126 3.46025 3.46838 3.48053 3.48412 3.49651 3.49709 3.50858 3.51268 3.52332 3.52832 3.53444 3.54052 3.54966 3.55718 3.56665 3.57160 3.58632 3.59383 3.60161 3.60949 3.61166 3.62721 3.63120 3.65053 3.65175 3.65921 3.67360 3.68401 3.69310 3.69921 3.70660 3.71435 3.72227 3.73047 3.74843 3.75547 3.75991 3.77342 3.77921 3.78623 3.79196 3.79895 3.80396 3.81659 3.82600 3.82758 3.83286 3.84142 3.85117 3.85646 3.86071 3.86761 3.87708 3.88536 3.89559 3.90716 3.91149 3.91716 3.92965 3.93758 3.94391 3.95535 3.96008 3.96703 3.97940 3.98918 3.99527 4.00250 4.02115 4.02706 4.03523 4.04238 4.04837 4.05640 4.07296 4.08278 4.08349 4.09153 4.10449 4.10930 4.11487 4.13302 4.13442 4.14780 4.15759 4.15844 4.16687 4.17502 4.18840 4.19921 4.21363 4.21894 4.22280 4.22576 4.22898 4.23438 4.24442 4.25214 4.26263 4.27226 4.27574 4.27739 4.28478 4.28603 4.30277 4.30945 4.32057 4.34017 4.34331 4.35229 4.36116 4.36905 4.37960 4.38342 4.40297 4.40757 4.42935 4.44765 4.45370 4.46080 4.47977 4.49910 4.51491 4.52277 4.53872 4.55709 4.56397 4.57512 4.60094 4.62490 4.62817 4.63879 4.64665 4.65067 4.66143 4.66880 4.68353 4.69356 4.70403 4.71637 4.73282 4.74671 4.74899 4.75864 4.77372 4.78361 4.79322 4.79698 4.80600 4.82249 4.83294 4.83793 4.84707 4.86667 4.88037 4.90624 4.92079 4.93231 4.93895 4.94619 4.96436 4.98206 4.98816 4.99181 5.01255 5.02467 5.03248 5.04549 5.05565 5.09350 5.10279 5.11703 5.13062 5.16785 5.18669 5.20029 5.20836 5.22317 5.23141 5.25050 5.25327 5.26915 5.27810 5.29062 5.30423 5.31996 5.33098 5.33863 5.35395 5.35733 5.37073 5.38158 5.39716 5.41751 5.43922 5.44032 5.45365 5.46657 5.47023 5.48668 5.50829 5.51384 5.53513 5.55411 5.57224 5.59128 5.61363 5.62428 5.63254 5.64772 5.65975 5.68253 5.71153 5.72188 5.74698 5.75483 5.77006 5.78357 5.81133 5.83519 5.84854 5.98839 6.06486 6.19602 6.21294 6.24511 6.37737 6.43506 6.57852 6.70016 6.79771 6.84461 7.07534 7.10759 22.75648 22.92947 23.15776 23.18625 23.22376 23.26071 23.28540 23.33016 23.39663 23.41350 23.48976 23.67725 23.72004 23.85800 24.17442 43.98585 0.9449 0.2276 4.6866 4.7863 -101.0963 -88.6587 -114.6751 -0.5186 -15.4188 14.5923 0.3804 12.8180 -13.1984 -0.5186 -15.4188 14.5923 54.0949 -368.0948 1217.0081 31.5552 -154.0588 448.2542 109.4777 -203.7099 436.4673 -19.0639 -1672.9503 -3100.4793 -12140.8640 804.6814 288.9960 722.3178 1123.8412 -188.8894 1220.4472 -829.9740 -2568.9968 -2915.6216 531.5731 -65.3434 288.2418 GINC-NODO02 AIMARA 2025-09-11T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 HF=-656.4594609 S2=0.790432 S2-1=0. S2A=0.750594 RMSD=8.623e-09 Dipole=0.3717674,0.0895295,1.8438373 Quadrupole=0.2828178,9.5298716,-9.8126893,-0.3855542,-11.4634741,10.8490186 PG=C01 [X(C15H17O1)] 0 -2.7132367141 2.6366930878 -0.6169704382 0 -1.2717826982 1.9854766293 -2.1051094927 0 -2.0312585797 3.0857638744 -1.3634713476 0 -1.3603337767 3.7310166878 -0.7704931953 0 -2.8986525376 3.9702098247 -2.2098025655 0 -3.3350975197 4.8443594034 -1.665440744 0 -3.160749403 3.7844259762 -3.3730821949 0 -0.602738105 1.0290851614 -1.1131540207 0 -1.3532325025 0.5776429058 -0.4455836051 0 -0.0837979696 0.2156326574 -1.6422425444 0 0.1348968373 1.5504136136 -0.4826896067 0 -0.2392423031 2.5502063302 -3.0871691966 0 -0.1826051588 2.0930024575 -4.312774968 0 -0.1716326462 1.6004074658 -5.5827935383 0 0.7099967601 3.6177849949 -2.5893121646 0 0.1707 4.5637596527 -2.4181627166 0 1.1678758073 3.3238877296 -1.6316623796 0 1.5124032208 3.8109090918 -3.3140386454 0 0.6443355379 0.3726773044 -5.8656579632 0 0.8016174846 -0.6193957865 -4.8869605238 0 1.2687532852 0.1919095674 -7.1077885841 0 1.5575821154 -1.7618368057 -5.143340996 0 0.3175221308 -0.4954784043 -3.9146789901 0 2.0253507333 -0.9513546537 -7.3648700405 0 1.1765529857 0.9598265119 -7.8795735685 0 2.17234574 -1.9330677884 -6.3846577051 0 1.6633465573 -2.5254120074 -4.3688513859 0 2.5085803497 -1.0714885871 -8.3375735108 0 2.7649927171 -2.8284175002 -6.5869020854 0 -0.9077708618 2.2195204264 -6.6053473461 0 -0.9447599512 1.8000052271 -7.6129548032 0 -1.4898879105 3.1198095967 -6.396482111 0 -2.0031172148 1.412014395 -2.6953058121