Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 3-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 (5D, 7F) def2SVP RwB97XD def2SVP FOpt #pscrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 196.1599 0 1 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:34nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHCHC3HO1CHHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;s25;/rC:-1.6264,1.3168,-3.2564;-3.0748,3.61,-.0622;-3.7315,4.0694,.6825;-2.4852,4.281,-.6931;-2.9981,2.2799,-.2147;-3.7667,1.3368,.6474;-4.0351,1.6278,1.9938;-4.2417,.127,.1184;-4.7765,.7474,2.7791;-3.6404,2.5449,2.4368;-4.9848,-.7538,.9035;-4.0329,-.1212,-.9254;-5.2573,-.4457,2.2365;-4.9713,.99,3.8267;-5.3526,-1.687,.4701;-5.8354,-1.1372,2.8541;-2.1044,1.6742,-1.251;-2.3434,1.7761,-2.5676;-3.5147,2.4379,-3.224;-4.2745,2.7706,-2.5037;-3.189,3.317,-3.8053;-3.989,1.749,-3.9418;-.8869,.9465,-.672;-1.2477,.3403,.175;.0325,1.9852,-.1135;-.2615,2.9157,-.5523;.1847,2.2299,1.288;.8796,3.0545,1.5642;-.3957,1.5886,2.1645;-.1501,.0333,-1.6517;.3039,.599,-2.4798;.6576,-.5034,-1.1321;-.8376,-.7127,-2.0784;1.0086,1.757,-.4878; /usr/local/CompChem/Gaussian/g16/g16 Output=5_syn_H_final.log chk=5_syn_H_final.chk Mem=75000MB 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 34 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 19 19 19 23 23 23 25 25 25 27 27 30 30 30 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 23 19 20 21 22 24 25 30 26 27 34 28 29 31 32 33 1.0952 1.094 1.0936 1.341 1.4911 1.4965 1.4034 1.4031 1.3933 1.0923 1.3944 1.0931 1.3961 1.0928 1.395 1.0927 1.0926 1.342 1.5321 1.497 1.0985 1.1031 1.1021 1.1023 1.4953 1.5286 1.07 1.4308 1.07 1.1131 1.2314 1.1009 1.1001 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 5 5 18 1 1 17 18 18 18 20 20 21 17 17 17 24 24 25 23 23 23 26 26 27 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 25 25 25 27 27 27 30 30 30 30 30 30 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 23 23 17 19 19 20 21 22 21 22 22 24 25 30 25 30 30 26 27 34 27 34 34 28 29 29 31 32 33 32 33 33 117.2987 121.8881 120.8094 122.1512 120.9546 116.882 121.4709 120.125 118.4041 120.7639 119.6074 119.616 120.847 119.4151 119.7355 120.2734 119.664 120.0592 120.1723 119.7073 120.1204 119.528 120.2244 120.2454 122.8426 113.896 123.2566 117.9429 114.9533 127.0938 112.8 110.6312 110.2384 107.9638 108.5913 106.3757 106.9464 107.4469 115.1216 107.2344 108.7685 110.9778 106.3844 123.3695 106.3844 106.3844 107.0174 106.3844 115.8577 123.9177 120.2243 111.9566 110.0349 110.6339 107.6509 108.3172 108.1182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 23 23 5 5 5 18 18 18 1 1 1 17 17 17 17 17 17 24 24 24 30 30 30 17 17 17 24 24 24 25 25 25 23 23 26 26 34 34 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 27 27 27 6 17 6 17 7 8 7 8 18 23 18 23 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 1 19 1 19 24 25 30 24 25 30 20 21 22 20 21 22 26 27 34 26 27 34 26 27 34 31 32 33 31 32 33 31 32 33 28 29 28 29 28 29 -2.0277 179.2811 178.7052 0.014 -33.3021 146.6272 145.4395 -34.6311 -69.4498 109.7728 111.7926 -68.9849 178.7755 -2.5255 -1.155 177.544 -178.7145 0.7176 1.217 -179.351 0.4081 179.7378 -178.2908 1.0389 -0.531 179.4925 -179.9613 0.0623 0.3037 179.7682 -179.0233 0.4412 -0.2429 -179.7072 179.7334 0.2691 178.9381 -2.2759 -0.2119 178.5741 44.5667 -70.2951 165.5217 -136.2144 108.9238 -15.2594 172.5138 -66.4386 50.9413 -6.3033 114.7442 -127.8759 -17.898 105.175 -131.7521 -132.5678 -9.4948 113.5781 108.7648 -128.1623 -5.0893 64.66 -175.6703 -56.2631 -175.3834 -55.7137 63.6935 -57.6456 62.0241 -178.5687 -178.1683 2.0403 -55.0954 125.1132 58.7588 -121.0327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 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 16 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00301 0.00436 0.00585 0.00862 0.00902 0.01120 0.01501 0.01667 0.01699 0.02056 0.02101 0.02113 0.02122 0.02147 0.02154 0.02159 0.02162 0.02189 0.02880 0.02892 0.02986 0.03856 0.03992 0.04975 0.05116 0.05407 0.05458 0.05636 0.06649 0.07013 0.07385 0.10007 0.13131 0.15421 0.15628 0.15974 0.15997 0.15999 0.15999 0.15999 0.16000 0.16001 0.16002 0.16004 0.16004 0.16024 0.16048 0.16193 0.17984 0.19166 0.21591 0.21988 0.22002 0.22129 0.22404 0.23320 0.24135 0.24990 0.25051 0.25301 0.29052 0.29518 0.31884 0.32305 0.32674 0.32712 0.33301 0.33365 0.33461 0.33579 0.33629 0.33665 0.33711 0.33869 0.34187 0.34362 0.34402 0.34469 0.34494 0.34498 0.34509 0.34536 0.35815 0.36213 0.37475 0.41726 0.41861 0.44639 0.45437 0.45841 0.46355 0.46658 0.56986 0.57929 0.89764 -3.28541726e-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 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.06934 2.06717 2.06645 2.53556 2.81691 2.82956 2.65293 2.65132 2.63198 2.06347 2.63576 2.06513 2.63899 2.06513 2.63535 2.06502 2.06485 2.53635 2.88305 2.83086 2.07616 2.08455 2.08330 2.08677 2.90976 2.88260 2.08176 2.84423 2.09167 2.11179 2.28183 2.08226 2.07974 2.07950 2.04502 2.13003 2.10798 2.13231 2.10465 2.04610 2.12167 2.09661 2.06488 2.10853 2.08853 2.08585 2.11032 2.08419 2.08862 2.09968 2.08833 2.09511 2.09738 2.08902 2.09679 2.08542 2.09847 2.09927 2.12472 2.00147 2.15691 2.06105 2.00330 2.21866 1.96963 1.93328 1.92493 1.88393 1.89195 1.85590 1.86635 1.91466 1.99878 1.85631 1.88226 1.93829 1.95086 2.01996 1.91870 1.90831 1.84145 1.81138 2.00654 2.17539 2.09924 1.95156 1.91857 1.94700 1.87644 1.88630 1.88118 -0.03056 3.12838 3.13037 0.00613 -0.52385 2.60984 2.60094 -0.54856 -1.28218 1.84578 1.87594 -1.27929 3.11519 -0.05202 -0.01864 3.09734 -3.11518 0.01589 0.01877 -3.13335 0.00752 3.13665 -3.10849 0.02064 -0.00776 3.13406 -3.13880 0.00301 0.00392 3.13690 -3.12516 0.00783 -0.00380 -3.13678 3.13756 0.00458 3.12655 -0.03633 -0.00017 3.12013 0.91501 -1.09116 2.99904 -2.24050 2.03651 -0.15647 3.03091 -1.13775 0.91207 -0.08999 2.02452 -2.20884 -0.72908 1.47081 -2.76790 -2.74165 -0.54176 1.50271 1.49810 -2.58520 -0.54072 1.14821 -3.05224 -0.96650 -3.05988 -0.97714 1.10860 -1.03237 1.05036 3.13611 -2.70886 0.50113 -0.48753 2.72246 1.47073 -1.60246 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00003 -0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00002 -0.00007 0.00012 -0.00005 -0.00005 -0.00001 0.00006 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00006 -0.00003 -0.00005 -0.00002 0.00024 0.00021 0.00021 0.00017 -0.00021 -0.00020 -0.00018 -0.00017 -0.00005 -0.00006 -0.00001 -0.00002 0.00004 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00010 0.00012 0.00008 0.00011 0.00013 0.00009 0.00015 0.00016 0.00015 0.00016 0.00017 0.00016 -0.00048 -0.00058 -0.00065 -0.00048 -0.00058 -0.00065 -0.00043 -0.00054 -0.00060 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00047 0.00043 0.00041 0.00037 0.00050 0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00003 -0.00003 -0.00000 0.00020 0.00017 0.00018 0.00014 -0.00027 -0.00033 -0.00025 -0.00031 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00003 0.00002 0.00004 0.00007 0.00009 0.00010 0.00000 0.00002 0.00004 -0.00023 -0.00024 -0.00023 -0.00025 -0.00026 -0.00025 -0.00068 -0.00054 -0.00068 -0.00068 -0.00054 -0.00068 -0.00069 -0.00055 -0.00069 0.00001 0.00001 0.00002 0.00005 0.00005 0.00005 0.00004 0.00004 0.00005 0.00032 0.00039 0.00042 0.00049 0.00042 0.00049 2.06934 2.06717 2.06645 2.53556 2.81690 2.82958 2.65293 2.65132 2.63198 2.06347 2.63577 2.06513 2.63899 2.06513 2.63535 2.06502 2.06485 2.53637 2.88305 2.83087 2.07616 2.08455 2.08330 2.08677 2.90975 2.88260 2.08175 2.84423 2.09169 2.11179 2.28183 2.08226 2.07974 2.07950 2.04502 2.13003 2.10798 2.13232 2.10464 2.04610 2.12167 2.09661 2.06488 2.10853 2.08853 2.08585 2.11032 2.08420 2.08862 2.09968 2.08833 2.09511 2.09738 2.08901 2.09679 2.08542 2.09846 2.09927 2.12470 2.00148 2.15692 2.06106 2.00330 2.21866 1.96963 1.93329 1.92494 1.88392 1.89195 1.85590 1.86637 1.91464 1.99879 1.85629 1.88227 1.93829 1.95087 2.01996 1.91867 1.90840 1.84145 1.81128 2.00654 2.17539 2.09923 1.95154 1.91858 1.94700 1.87644 1.88630 1.88117 -0.03056 3.12841 3.13034 0.00613 -0.52365 2.61000 2.60111 -0.54842 -1.28245 1.84545 1.87569 -1.27959 3.11517 -0.05203 -0.01863 3.09736 -3.11516 0.01591 0.01876 -3.13336 0.00752 3.13665 -3.10851 0.02062 -0.00775 3.13406 -3.13880 0.00301 0.00392 3.13690 -3.12516 0.00782 -0.00381 -3.13678 3.13757 0.00459 3.12650 -0.03636 -0.00016 3.12017 0.91507 -1.09108 2.99914 -2.24050 2.03654 -0.15643 3.03068 -1.13799 0.91185 -0.09024 2.02427 -2.20908 -0.72976 1.47027 -2.76858 -2.74233 -0.54231 1.50203 1.49741 -2.58575 -0.54141 1.14822 -3.05223 -0.96648 -3.05983 -0.97710 1.10866 -1.03233 1.05040 3.13615 -2.70854 0.50152 -0.48711 2.72295 1.47115 -1.60198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001377 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.621480e-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 R34 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 19 19 19 23 23 23 25 25 25 27 27 30 30 30 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 23 19 20 21 22 24 25 30 26 27 34 28 29 31 32 33 1.095 1.0939 1.0935 1.3418 1.4906 1.4973 1.4039 1.403 1.3928 1.0919 1.3948 1.0928 1.3965 1.0928 1.3946 1.0928 1.0927 1.3422 1.5256 1.498 1.0987 1.1031 1.1024 1.1043 1.5398 1.5254 1.1016 1.5051 1.1069 1.1175 1.2075 1.1019 1.1005 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 5 5 18 1 1 17 18 18 18 20 20 21 17 17 17 24 24 25 23 23 23 26 26 27 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 25 25 25 27 27 27 30 30 30 30 30 30 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 23 23 17 19 19 20 21 22 21 22 22 24 25 30 25 30 30 26 27 34 27 34 34 28 29 29 31 32 33 32 33 33 117.1712 122.0415 120.7785 122.1726 120.5876 117.2327 121.5626 120.1268 118.3091 120.8096 119.6639 119.5103 120.9126 119.4154 119.6692 120.3025 119.6527 120.041 120.1712 119.6918 120.137 119.4857 120.2333 120.2792 121.7372 114.676 123.5818 118.0895 114.7806 127.1198 112.8517 110.7685 110.2906 107.9411 108.4007 106.3353 106.9341 109.7022 114.5218 106.3585 107.8457 111.0559 111.776 115.7349 109.9333 109.338 105.5071 103.7843 114.9664 124.6405 120.2774 111.816 109.9259 111.5549 107.512 108.0769 107.7834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 23 23 5 5 5 18 18 18 1 1 1 17 17 17 17 17 17 24 24 24 30 30 30 17 17 17 24 24 24 25 25 25 23 23 26 26 34 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 27 27 6 17 6 17 7 8 7 8 18 23 18 23 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 1 19 1 19 24 25 30 24 25 30 20 21 22 20 21 22 26 27 34 26 27 34 26 27 34 31 32 33 31 32 33 31 32 33 28 29 28 29 28 -1.7512 179.2433 179.357 0.3514 -30.0146 149.5327 149.0227 -31.4301 -73.4634 105.7556 107.4833 -73.2978 178.4874 -2.9805 -1.0678 177.4643 -178.4866 0.9104 1.0753 -179.5278 0.4311 179.7167 -178.1032 1.1825 -0.4447 179.5681 -179.8402 0.1727 0.2245 179.7313 -179.0584 0.4484 -0.2179 -179.7245 179.7692 0.2626 179.1381 -2.0816 -0.01 178.7703 52.4261 -62.519 171.8325 -128.3713 116.6836 -8.9649 173.6585 -65.1885 52.2579 -5.1563 115.9967 -126.5569 -41.773 84.2712 -158.5889 -157.0851 -31.0408 86.0991 85.8346 -148.1211 -30.9812 65.7875 -174.8807 -55.3762 -175.318 -55.9862 63.5183 -59.1506 60.1813 179.6858 -155.2065 28.7125 -27.9336 155.9854 84.2665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0272647081 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 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:34nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHCHC3HO1CHHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;s25;/rC:-1.6264,1.3168,-3.2564;-3.0748,3.61,-.0622;-3.7315,4.0694,.6825;-2.4852,4.281,-.6931;-2.9981,2.2799,-.2147;-3.7667,1.3367,.6474;-4.0351,1.6278,1.9938;-4.2417,.127,.1184;-4.7765,.7475,2.7791;-3.6404,2.5449,2.4368;-4.9848,-.7538,.9035;-4.0329,-.1212,-.9254;-5.2573,-.4457,2.2365;-4.9713,.99,3.8267;-5.3526,-1.687,.4701;-5.8354,-1.1372,2.8541;-2.1044,1.6742,-1.251;-2.3434,1.7761,-2.5676;-3.5147,2.4379,-3.224;-4.2745,2.7707,-2.5037;-3.189,3.317,-3.8053;-3.989,1.749,-3.9418;-.8869,.9465,-.6719;-1.2477,.3403,.175;.0325,1.9852,-.1135;-.2615,2.9157,-.5523;.1847,2.2299,1.288;.8796,3.0545,1.5642;-.3957,1.5887,2.1645;-.1501,.0333,-1.6517;.3039,.5991,-2.4798;.6576,-.5034,-1.1321;-.8376,-.7127,-2.0784;1.0086,1.757,-.4878; 0.000000 4.190419 0.000000 5.246242 1.093997 0.000000 4.011851 1.093600 1.868206 0.000000 3.472923 1.341005 2.131925 2.120498 0.000000 4.452020 2.479892 2.733123 3.479645 1.491106 0.000000 5.784725 3.013057 2.788068 4.081843 2.525472 1.403426 0.000000 4.432207 3.677678 4.015082 4.582535 2.508456 1.403146 2.410785 0.000000 6.831884 4.377566 4.064903 5.458265 3.804468 2.431334 1.393329 2.783928 0.000000 6.162507 2.774734 2.325931 3.760945 2.740962 2.162752 1.092312 3.403277 2.153778 0.000000 5.733273 4.860354 4.988258 5.843486 3.794786 2.433020 2.786081 1.394397 2.411413 3.878057 0.000000 3.645888 3.947793 4.498618 4.672182 2.709495 2.161041 3.403023 1.093052 3.876972 4.308859 2.156629 0.000000 6.816256 5.147410 5.012904 6.213610 4.305932 2.815013 2.419047 2.417791 1.396112 3.405575 1.395009 3.406166 0.000000 7.839953 5.058106 4.572304 6.118820 4.678661 3.417505 2.154678 3.876627 1.092779 2.474023 3.403800 4.969666 2.161404 0.000000 6.065822 5.790525 5.984121 6.722566 4.663603 3.419020 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1.69430 1.70413 1.71345 1.73875 1.74911 1.77115 1.77323 1.78459 1.79671 1.81003 1.81609 1.82528 1.83825 1.84134 1.84791 1.85750 1.86014 1.86949 1.87741 1.87991 1.88149 1.89374 1.90540 1.91120 1.91708 1.92637 1.94917 1.95141 1.97425 1.98622 1.99593 2.00022 2.01352 2.02672 2.03196 2.03850 2.04966 2.05106 2.06434 2.07413 2.08285 2.09046 2.11344 2.11701 2.14041 2.15575 2.17615 2.18369 2.20410 2.20977 2.22998 2.23764 2.25218 2.26851 2.29962 2.30936 2.33553 2.34521 2.36113 2.36465 2.37371 2.39255 2.39544 2.40995 2.43507 2.43906 2.45237 2.46530 2.50033 2.50960 2.52162 2.54516 2.55119 2.56590 2.61045 2.64156 2.64984 2.65599 2.67061 2.69606 2.70163 2.71599 2.72744 2.73455 2.74113 2.74592 2.79294 2.81415 2.82281 2.82995 2.83484 2.85831 2.90157 2.92756 2.95479 2.96428 2.97487 2.97968 3.01548 3.03974 3.04766 3.05159 3.09512 3.10527 3.12853 3.15139 3.16558 3.19944 3.23067 3.24398 3.25893 3.34804 3.42415 3.51261 3.68033 3.72959 1.6024 1.3574 -3.0011 3.6629 -96.0777 -85.1212 -95.6614 5.2699 0.0628 -2.2305 -3.7909 7.1656 -3.3747 5.2699 0.0628 -2.2305 767.6694 -346.1735 -32.7548 237.3124 -154.2982 14.5722 221.5257 -125.5400 -1.4917 3.0289 -6233.1508 -1832.3172 -1842.3430 1020.1548 182.9913 777.6613 145.6966 240.8499 92.9645 -1273.2352 -1167.3754 -629.0811 36.2024 85.0851 248.8505 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 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:34nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHCHC3HO1CHHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;s25;/rC:-1.7365,1.2476,-3.3072;-2.9227,3.5914,-.0395;-3.5375,4.0749,.7253;-2.3224,4.2414,-.6821;-2.9125,2.2603,-.208;-3.7075,1.3444,.6587;-3.994,1.6624,1.9958;-4.1981,.1356,.1425;-4.7647,.8097,2.7824;-3.5885,2.5773,2.4325;-4.9701,-.7189,.9295;-3.9792,-.1336,-.8938;-5.2585,-.3841,2.2522;-4.9723,1.0736,3.8224;-5.3479,-1.6522,.5049;-5.8594,-1.0543,2.8717;-2.0711,1.6339,-1.2765;-2.4026,1.7154,-2.5746;-3.6197,2.3655,-3.1578;-4.3193,2.7264,-2.3913;-3.3391,3.223,-3.7924;-4.1549,1.6577,-3.8119;-.819,.9259,-.7682;-1.144,.2237,.0196;.1116,1.9443,-.0842;.1674,2.8895,-.6474;-.1932,2.2415,1.3594;.1603,3.2382,1.7206;-.7123,1.4655,2.1251;-.07,.1249,-1.8285;.3568,.7762,-2.6081;.7625,-.4253,-1.3644;-.7265,-.6096,-2.3189;1.1467,1.5527,-.06; 0.000000 4.192567 0.000000 5.243778 1.093897 0.000000 4.024486 1.093520 1.866786 0.000000 3.466030 1.341761 2.134084 2.120789 0.000000 4.429725 2.480389 2.736559 3.479761 1.490645 0.000000 5.778348 3.001860 2.764551 4.076341 2.526578 1.403868 0.000000 4.381319 3.688119 4.036589 4.588638 2.507966 1.403018 2.409861 0.000000 6.815039 4.369668 4.049592 5.453820 3.804900 2.431797 1.392784 2.782950 0.000000 6.175889 2.753637 2.271547 3.751385 2.744004 2.163451 1.091941 3.402643 2.151849 0.000000 5.680857 4.869174 5.007386 5.849043 3.795097 2.434036 2.785685 1.394785 2.410841 3.877226 0.000000 3.572374 3.965042 4.530769 4.682979 2.709066 2.160739 3.402274 1.092822 3.875761 4.308862 2.156078 0.000000 6.780362 5.149010 5.017550 6.214966 4.306842 2.816464 2.419258 2.417732 1.396492 3.404650 1.394568 3.405374 0.000000 7.831400 5.045208 4.545128 6.111216 4.679162 3.417843 2.154104 3.875694 1.092822 2.471394 3.403233 4.968508 2.161586 0.000000 5.998536 5.802828 6.010438 6.730263 4.663335 3.419675 3.878426 2.156270 3.404170 4.969933 1.092762 2.477008 2.160830 4.310126 0.000000 7.776535 6.219416 6.025479 7.292695 5.399493 3.909133 3.409849 3.409405 2.163509 4.305641 2.162265 4.308278 1.092670 2.493774 2.494153 0.000000 2.093956 2.467183 3.480745 2.686106 1.497337 2.550841 3.795550 2.963539 4.940633 4.116951 4.336599 2.628983 5.165629 5.893179 4.970826 6.227743 0.000000 1.095049 3.196291 4.212367 3.157254 2.481485 3.506393 4.839787 3.619682 5.924307 5.217296 4.979573 2.954605 5.988483 6.923610 5.431250 7.020118 1.342181 0.000000 2.195075 3.422245 4.243397 3.366073 3.035210 3.951702 5.214719 4.024763 6.246371 5.594356 5.295499 3.391216 6.285971 7.226387 5.704675 7.284560 2.544069 1.498026 0.000000 3.113870 2.868718 3.484648 3.033813 2.638852 3.403993 4.526004 3.625929 5.535325 4.881171 4.829197 3.246218 5.667416 6.462844 5.349585 6.660665 2.736884 2.174724 1.098657 0.000000 2.589502 3.793826 4.601575 3.427022 3.735918 4.845366 6.030555 5.074790 7.147367 6.263287 6.363544 4.480906 7.296067 8.079130 6.802161 8.310047 3.234556 2.152398 1.103098 1.780594 0.000000 2.504298 4.414510 5.177787 4.452945 3.859384 4.503833 5.809857 4.237387 6.676472 6.337089 5.365869 3.428492 6.493015 7.700047 5.568875 7.411412 3.281865 2.145889 1.102433 1.785235 1.765292 0.000000 2.718814 3.472945 4.420011 3.641422 2.544998 3.248780 4.273437 3.587755 5.309310 4.543278 4.776899 3.335480 5.527012 6.192301 5.364507 6.524935 1.525642 2.528694 3.953052 4.257769 4.557779 4.574715 0.000000 3.530869 3.809066 4.588966 4.245375 2.706855 2.869827 3.754653 3.057761 4.591940 4.163793 4.044104 3.000037 4.720446 5.462508 4.628869 5.656997 2.128008 3.246413 4.562037 4.707307 5.324063 5.079565 1.104269 0.000000 3.780004 3.452900 4.302448 3.399841 3.043118 3.936712 4.611092 4.679362 5.769213 4.519466 5.826141 4.659218 6.302282 6.470387 6.564146 7.306278 2.506482 3.546229 4.852536 5.056467 5.224285 5.672840 1.539780 2.132632 0.000000 3.659935 3.226658 4.125028 2.833429 3.174077 4.371272 5.080281 5.221602 6.357252 4.867210 6.473042 5.137540 6.968802 7.049276 7.236891 8.016155 2.642590 3.420170 4.573729 4.816513 4.722079 5.496733 2.200692 3.044876 1.101622 0.000000 5.014621 3.351063 3.866233 3.563848 3.138700 3.694031 3.896959 4.685572 4.997359 3.576606 5.636224 5.005193 5.774774 5.501783 6.516250 6.727141 3.293002 4.542512 5.671065 5.597128 6.115628 6.540487 2.578533 2.602081 1.505102 2.139392 0.000000 5.730534 3.567670 3.919793 3.597752 3.757376 4.435526 4.451640 5.577819 5.592911 3.872575 6.527250 5.944745 6.539648 5.953655 7.465509 7.482420 4.066440 5.228408 6.232884 6.102235 6.529902 7.192205 3.535480 3.698942 2.221268 2.393549 1.117511 0.000000 5.532323 3.753882 4.092759 4.263706 3.303946 3.337112 3.290160 4.224949 4.157428 3.098901 4.932520 4.726948 4.909702 4.602354 5.816678 5.779178 3.666923 5.000719 6.096912 5.916019 6.708685 6.865626 2.945116 2.482303 2.406132 3.238587 1.207491 2.016816 0.000000 2.494845 4.832677 5.843563 4.830393 3.907103 4.572160 5.690894 4.574445 6.615856 6.045648 5.685849 4.027692 6.620525 7.540854 6.038070 7.549725 2.566367 2.920148 4.403128 5.014070 4.913410 4.792656 1.525409 2.139791 2.526963 3.015635 3.828537 4.726696 4.223836 0.000000 2.256745 5.027732 6.095741 4.784868 4.318713 5.245330 6.396114 5.359365 7.435634 6.649576 6.566978 4.750532 7.516665 8.356947 6.937635 8.486402 2.898891 2.915036 4.317472 5.071099 4.587868 4.752007 2.188675 3.076145 2.791859 2.888973 4.265054 4.983762 4.901194 1.101884 0.000000 3.580260 5.609807 6.565677 5.635616 4.696274 5.215881 6.186509 5.214591 7.019318 6.508672 6.181412 4.773893 7.023756 7.876322 6.506555 7.885937 3.503935 4.008121 5.496227 6.067322 6.002337 5.874506 2.163875 2.443621 2.770810 3.443243 3.929908 4.827116 4.233990 1.100550 1.776277 0.000000 2.333752 5.260000 6.254068 5.362675 4.179840 4.644469 5.869844 4.320386 6.659235 6.397151 5.345292 3.583007 6.440889 7.653467 5.515250 7.313426 2.815713 2.877615 4.233926 4.903354 4.866813 4.373105 2.184312 2.517390 3.495504 3.979509 4.684334 5.648856 4.904651 1.100427 1.782575 1.778179 0.000000 4.353153 4.551553 5.377668 4.432891 4.123007 4.911495 5.537557 5.533113 6.601193 5.448289 6.599521 5.460186 7.079805 7.262492 7.264258 8.029665 3.441036 4.352798 5.742389 6.057180 6.069790 6.495715 2.181323 2.649543 1.106864 1.758045 2.069869 2.642775 2.870219 2.578079 2.778441 2.400352 3.645113 0.000000 0.6785183 0.4340802 0.3536351 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= 329 329 329 329 329 MxSgAt= 34 MxSgA2= 34. 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= 329 329 329 329 329 MxSgAt= 34 MxSgA2= 34. 1 6.30430580e-01 5.34044177e-01 -1.18072115e+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 34 1 6 1 1 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 1 1 1 6 1 6 1 6 1 8 6 1 1 1 1 -0.000215201 -0.000528961 -0.000012623 0.000076150 0.000530718 0.000393305 0.000052617 0.000092998 0.000086442 -0.000355058 0.000064829 -0.000173845 0.000927756 -0.000841347 -0.001323200 -0.000002590 0.000036317 0.000169321 -0.000038249 -0.000092995 -0.000086722 -0.000069980 0.000062326 0.000017006 -0.000013781 -0.000002021 0.000036284 0.000004861 0.000001974 -0.000002659 -0.000003456 0.000015477 0.000040248 0.000024920 0.000058695 0.000035607 0.000003998 -0.000024366 0.000017551 -0.000002580 -0.000005655 0.000015910 0.000002875 -0.000015783 0.000006928 -0.000000972 -0.000004683 0.000012520 -0.001692816 -0.008249717 -0.000291089 -0.000919424 -0.000091225 0.001383252 0.000653006 0.001007507 -0.000640502 -0.000092361 -0.000008479 0.000029238 -0.000441343 0.000207966 -0.000222036 -0.000177331 -0.000019694 -0.000003913 -0.019904636 -0.013598415 -0.000638991 -0.001405667 -0.003148643 -0.001074414 0.003137046 -0.000289787 -0.026509983 0.004517019 0.025469209 -0.009390642 -0.022934569 -0.022285758 0.061029977 0.000627173 0.000640331 0.000122638 0.016626906 0.018325995 -0.016699742 -0.005510164 -0.001182162 0.001258030 0.000088024 0.000380181 -0.000196011 0.000112488 -0.000086637 0.000366732 0.000990859 -0.000597292 -0.000823765 0.025934480 0.004179098 -0.006930852 0.061029977 0.009159766 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -656.956631889266 -656.956635024643 -0.000003135378 -656.956635267040 -0.000000242397 -656.956635289103 -0.000000022062 -656.956635301036 -0.000000011934 -656.956635303057 -0.000000002020 -656.956635303645 -0.000000000588 -656.956635303686 -0.000000000041 -656.956635303687 -0.000000000001 -656.956635304 9 6.494393146213e+02 -3.675059945840e+03 1.292436907760e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 9830400000 LenX= 9830173268 LenY= 9830063927 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT9734S Wed Dec 3 17:35:37 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H H 0.036558 -0.098885 0.062958 0.064972 -0.053418 0.029838 -0.064449 -0.048169 -0.046343 0.032019 -0.042372 0.032231 -0.040750 0.046547 0.046230 0.047910 -0.093130 -0.178801 0.014995 0.043348 0.054099 0.052059 -0.108653 0.033773 0.057779 0.054061 0.133581 0.047709 -0.299291 -0.020245 0.048053 0.050288 0.042554 0.062944 -0.00000 -10.30079 -10.30058 -10.30023 -10.30000 -10.29998 -10.29893 -10.29493 -10.29272 -10.29247 -10.28562 -10.28230 -1.13214 -0.95865 -0.92752 -0.88024 -0.85449 -0.83627 -0.81557 -0.80227 -0.76566 -0.70976 -0.69765 -0.68929 -0.65397 -0.63336 -0.61343 -0.57935 -0.57122 -0.55354 -0.54323 -0.53710 -0.53205 -0.52256 -0.51174 -0.50625 -0.50127 -0.48573 -0.47991 -0.46985 -0.46760 -0.46069 -0.44291 -0.44007 -0.42953 -0.42357 -0.41831 -0.40972 -0.39348 -0.37011 -0.33348 -0.33254 -0.31882 -0.30343 0.03320 0.05599 0.06540 0.08788 0.12305 0.14354 0.16232 0.16365 0.17185 0.19024 0.19719 0.19798 0.20511 0.21662 0.21867 0.22538 0.22681 0.23456 0.24165 0.24360 0.24865 0.25984 0.26354 0.27023 0.29828 0.30937 0.31769 0.32481 0.34846 0.35654 0.36150 0.37289 0.38297 0.38619 0.40116 0.42049 0.43023 0.44679 0.47148 0.47627 0.49101 0.49405 0.50383 0.51976 0.53071 0.53585 0.54621 0.55485 0.56046 0.57072 0.57753 0.58452 0.58953 0.60016 0.62035 0.62459 0.63346 0.64043 0.64639 0.66782 0.67107 0.67952 0.69159 0.70430 0.70724 0.71918 0.72279 0.72743 0.73322 0.73704 0.74293 0.74902 0.75242 0.75460 0.76016 0.76463 0.76554 0.77033 0.77600 0.78320 0.78701 0.78915 0.79631 0.80004 0.80665 0.81078 0.81602 0.82058 0.83257 0.83883 0.84357 0.85302 0.86261 0.87057 0.88113 0.89711 0.91028 0.91347 0.93389 0.94848 0.95894 0.97929 1.01314 1.03003 1.03739 1.04063 1.05655 1.08986 1.12544 1.15312 1.18206 1.18481 1.19966 1.21289 1.23899 1.24880 1.26847 1.28082 1.29157 1.30122 1.33306 1.33910 1.35950 1.36264 1.37303 1.38554 1.39932 1.40822 1.42872 1.47392 1.48997 1.51743 1.54404 1.56812 1.59619 1.61053 1.62173 1.63287 1.63965 1.67712 1.68270 1.69610 1.71686 1.74307 1.75561 1.77011 1.77254 1.79362 1.80252 1.81254 1.81554 1.82460 1.83419 1.83968 1.84738 1.85166 1.86095 1.87068 1.87721 1.88163 1.88683 1.89377 1.90087 1.91053 1.91581 1.92820 1.93959 1.94714 1.95561 1.97448 1.98718 1.99889 2.00722 2.01570 2.03038 2.04088 2.04619 2.05957 2.06617 2.07658 2.07885 2.09090 2.10585 2.10744 2.12552 2.15399 2.17242 2.18217 2.20238 2.20425 2.21083 2.24031 2.25235 2.25827 2.28121 2.30890 2.32906 2.33755 2.36384 2.37181 2.37490 2.39469 2.39641 2.41239 2.42850 2.43680 2.44581 2.46278 2.47688 2.49512 2.52081 2.53039 2.55138 2.56579 2.59916 2.61096 2.64719 2.66100 2.67069 2.67965 2.70105 2.71034 2.72411 2.72462 2.74267 2.74780 2.78766 2.81533 2.81869 2.82619 2.83019 2.85537 2.88776 2.92365 2.94282 2.95297 2.96653 2.97548 2.97989 2.99592 3.03175 3.03887 3.08610 3.09867 3.11397 3.13948 3.15548 3.20591 3.23459 3.25871 3.26420 3.34388 3.42554 3.51865 3.70519 3.73078 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H H 0.036525 -0.096816 0.063207 0.062302 -0.059136 0.036892 -0.057116 -0.052847 -0.050818 0.030327 -0.042672 0.031697 -0.040267 0.045519 0.045381 0.047358 -0.076449 -0.183936 0.017775 0.043445 0.054695 0.052234 -0.083263 0.039382 -0.026888 0.053675 0.145192 0.040149 -0.268678 -0.024226 0.043441 0.046789 0.043712 0.083415 -0.00000 6.17554004e-01 5.70541060e-01 -9.73693842e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5697 1.4502 -2.4749 3.2698 -96.7788 -85.2998 -94.6832 4.6464 0.7940 -0.3494 -4.5249 6.9542 -2.4293 4.6464 0.7940 -0.3494 768.8229 -346.2645 -28.6033 237.7071 -155.6003 12.1397 223.1387 -121.6841 3.1582 1.6151 -6165.1062 -1794.9794 -1861.0652 1031.7374 210.3412 789.3699 140.4506 274.1634 87.9832 -1270.9928 -1162.4674 -617.2984 27.6192 86.5325 249.9245 0 -656.9566353 3.537E-9 4.399E-6 -3.3641556,5.1702534,-1.8060978,3.4544985,0.590339,-0.2597814 C01 [X(C15H18O1)] 0.617554 0.5705411 -0.9736938 -0.000004320 -0.000004358 0.000001525 0.000005275 -0.000001892 0.000000073 0.000001427 0.000002200 0.000001241 0.000001736 -0.000000308 0.000000586 -0.000000705 0.000002188 0.000011437 0.000004410 -0.000001202 -0.000001817 -0.000001205 0.000000639 0.000002685 0.000000120 0.000005317 -0.000001052 0.000001880 0.000005588 0.000000137 0.000001110 0.000003134 -0.000001112 -0.000002094 0.000000987 0.000004480 -0.000001192 0.000000548 0.000000761 -0.000001955 0.000001437 -0.000001468 0.000000791 0.000002606 0.000000824 -0.000002024 0.000002660 0.000000984 -0.000000760 0.000003429 0.000001938 0.000007162 -0.000001835 0.000004473 -0.000000703 -0.000003917 -0.000008342 -0.000003157 0.000000763 -0.000003188 0.000000687 -0.000002040 -0.000001279 -0.000001395 0.000003365 0.000002299 0.000000661 0.000002130 -0.000002385 0.000003605 -0.000010198 -0.000005884 0.000002434 0.000001024 0.000001137 -0.000021149 0.000016000 -0.000000768 0.000008971 -0.000006453 -0.000001809 -0.000000101 -0.000007920 -0.000009894 0.000003638 -0.000002844 -0.000002725 -0.000004350 0.000002115 0.000001874 -0.000001282 -0.000003068 0.000000839 -0.000001263 -0.000003041 0.000000860 -0.000001838 -0.000003348 -0.000001315 -0.000002553 -0.000001858 -0.000000703 0.000008138 -0.000001851 0.000005590 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:34nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHCHC3HO1CHHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;s25;/rC:-1.7365,1.2476,-3.3072;-2.9227,3.5914,-.0395;-3.5375,4.0749,.7253;-2.3224,4.2414,-.6821;-2.9125,2.2603,-.208;-3.7075,1.3444,.6587;-3.994,1.6624,1.9958;-4.1981,.1356,.1425;-4.7647,.8097,2.7824;-3.5885,2.5773,2.4325;-4.9701,-.7189,.9295;-3.9792,-.1336,-.8938;-5.2585,-.3841,2.2522;-4.9723,1.0736,3.8224;-5.3479,-1.6522,.5049;-5.8594,-1.0543,2.8717;-2.0711,1.6339,-1.2765;-2.4026,1.7154,-2.5746;-3.6197,2.3655,-3.1577;-4.3193,2.7264,-2.3913;-3.3391,3.223,-3.7924;-4.1549,1.6577,-3.8119;-.819,.9259,-.7682;-1.144,.2237,.0196;.1116,1.9443,-.0842;.1674,2.8895,-.6474;-.1932,2.2415,1.3594;.1603,3.2382,1.7206;-.7123,1.4655,2.1251;-.07,.1249,-1.8285;.3568,.7762,-2.6081;.7625,-.4253,-1.3644;-.7265,-.6096,-2.3189;1.1467,1.5527,-.06; Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 RwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:34nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHCHC3HO1CHHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;s25;/rC:-1.7365,1.2476,-3.3072;-2.9227,3.5914,-.0395;-3.5375,4.0749,.7253;-2.3224,4.2414,-.6821;-2.9125,2.2603,-.208;-3.7075,1.3444,.6587;-3.994,1.6624,1.9958;-4.1981,.1356,.1425;-4.7647,.8097,2.7824;-3.5885,2.5773,2.4325;-4.9701,-.7189,.9295;-3.9792,-.1336,-.8938;-5.2585,-.3841,2.2522;-4.9723,1.0736,3.8224;-5.3479,-1.6522,.5049;-5.8594,-1.0543,2.8717;-2.0711,1.6339,-1.2765;-2.4026,1.7154,-2.5746;-3.6197,2.3655,-3.1578;-4.3193,2.7264,-2.3913;-3.3391,3.223,-3.7924;-4.1549,1.6577,-3.8119;-.819,.9259,-.7682;-1.144,.2237,.0196;.1116,1.9443,-.0842;.1674,2.8895,-.6474;-.1932,2.2415,1.3594;.1603,3.2382,1.7206;-.7123,1.4655,2.1251;-.07,.1249,-1.8285;.3568,.7762,-2.6081;.7625,-.4253,-1.3644;-.7265,-.6096,-2.3189;1.1467,1.5527,-.06; 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 34 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_syn_H_final.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 19 19 19 23 23 23 25 25 25 27 27 30 30 30 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 23 19 20 21 22 24 25 30 26 27 34 28 29 31 32 33 1.095 1.0939 1.0935 1.3418 1.4906 1.4973 1.4039 1.403 1.3928 1.0919 1.3948 1.0928 1.3965 1.0928 1.3946 1.0928 1.0927 1.3422 1.5256 1.498 1.0987 1.1031 1.1024 1.1043 1.5398 1.5254 1.1016 1.5051 1.1069 1.1175 1.2075 1.1019 1.1005 1.1004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 5 5 18 1 1 17 18 18 18 20 20 21 17 17 17 24 24 25 23 23 23 26 26 27 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 25 25 25 27 27 27 30 30 30 30 30 30 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 23 23 17 19 19 20 21 22 21 22 22 24 25 30 25 30 30 26 27 34 27 34 34 28 29 29 31 32 33 32 33 33 117.1712 122.0415 120.7785 122.1726 120.5876 117.2327 121.5626 120.1268 118.3091 120.8096 119.6639 119.5103 120.9126 119.4154 119.6692 120.3025 119.6527 120.041 120.1712 119.6918 120.137 119.4857 120.2333 120.2792 121.7372 114.676 123.5818 118.0895 114.7806 127.1198 112.8517 110.7685 110.2906 107.9411 108.4007 106.3353 106.9341 109.7022 114.5218 106.3585 107.8457 111.0559 111.776 115.7349 109.9333 109.338 105.5071 103.7843 114.9664 124.6405 120.2774 111.816 109.9259 111.5549 107.512 108.0769 107.7834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 23 23 5 5 5 18 18 18 1 1 1 17 17 17 17 17 17 24 24 24 30 30 30 17 17 17 24 24 24 25 25 25 23 23 26 26 34 34 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 27 27 27 6 17 6 17 7 8 7 8 18 23 18 23 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 1 19 1 19 24 25 30 24 25 30 20 21 22 20 21 22 26 27 34 26 27 34 26 27 34 31 32 33 31 32 33 31 32 33 28 29 28 29 28 29 -1.7512 179.2433 179.357 0.3514 -30.0146 149.5327 149.0227 -31.4301 -73.4634 105.7556 107.4833 -73.2978 178.4874 -2.9805 -1.0678 177.4643 -178.4866 0.9104 1.0753 -179.5278 0.4311 179.7167 -178.1032 1.1825 -0.4447 179.5681 -179.8402 0.1727 0.2245 179.7313 -179.0584 0.4484 -0.2179 -179.7245 179.7692 0.2626 179.1381 -2.0816 -0.01 178.7703 52.4261 -62.519 171.8325 -128.3713 116.6836 -8.9649 173.6585 -65.1885 52.2579 -5.1563 115.9967 -126.5569 -41.773 84.2712 -158.5889 -157.0851 -31.0408 86.0991 85.8346 -148.1211 -30.9812 65.7875 -174.8807 -55.3762 -175.318 -55.9862 63.5183 -59.1506 60.1813 179.6858 -155.2065 28.7125 -27.9336 155.9854 84.2665 -91.8145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00077 0.00127 0.00301 0.00507 0.00697 0.00744 0.01392 0.01728 0.01787 0.01834 0.01936 0.02200 0.02393 0.02480 0.02596 0.02711 0.02788 0.02869 0.03004 0.03089 0.03182 0.03365 0.03911 0.03999 0.04132 0.04395 0.04491 0.04587 0.05321 0.05430 0.05613 0.06162 0.07694 0.10237 0.10735 0.11282 0.11315 0.11622 0.11648 0.11929 0.12068 0.12123 0.12421 0.12596 0.13776 0.14087 0.14193 0.14263 0.14802 0.17207 0.17800 0.17989 0.18346 0.18835 0.19267 0.19804 0.19854 0.20217 0.22573 0.24136 0.26118 0.28346 0.30144 0.30705 0.31135 0.31665 0.32533 0.33053 0.33205 0.33623 0.33798 0.34096 0.34191 0.34229 0.34438 0.34571 0.34599 0.34787 0.35476 0.36261 0.36305 0.36321 0.36482 0.36534 0.36681 0.37034 0.38550 0.42290 0.43044 0.44021 0.48739 0.48978 0.52438 0.62973 0.64425 0.90689 Angle between quadratic step and forces= 77.19 degrees. 1 2 0.00072691 0.00000078 0.00000075 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.06934 2.06717 2.06645 2.53556 2.81691 2.82956 2.65293 2.65132 2.63198 2.06347 2.63576 2.06513 2.63899 2.06513 2.63535 2.06502 2.06485 2.53635 2.88305 2.83086 2.07616 2.08455 2.08330 2.08677 2.90976 2.88260 2.08176 2.84423 2.09167 2.11179 2.28183 2.08226 2.07974 2.07950 2.04502 2.13003 2.10798 2.13231 2.10465 2.04610 2.12167 2.09661 2.06488 2.10853 2.08853 2.08585 2.11032 2.08419 2.08862 2.09968 2.08833 2.09511 2.09738 2.08902 2.09679 2.08542 2.09847 2.09927 2.12472 2.00147 2.15691 2.06105 2.00330 2.21866 1.96963 1.93328 1.92493 1.88393 1.89195 1.85590 1.86635 1.91466 1.99878 1.85631 1.88226 1.93829 1.95086 2.01996 1.91870 1.90831 1.84145 1.81138 2.00654 2.17539 2.09924 1.95156 1.91857 1.94700 1.87644 1.88630 1.88118 -0.03056 3.12838 3.13037 0.00613 -0.52385 2.60984 2.60094 -0.54856 -1.28218 1.84578 1.87594 -1.27929 3.11519 -0.05202 -0.01864 3.09734 -3.11518 0.01589 0.01877 -3.13335 0.00752 3.13665 -3.10849 0.02064 -0.00776 3.13406 -3.13880 0.00301 0.00392 3.13690 -3.12516 0.00783 -0.00380 -3.13678 3.13756 0.00458 3.12655 -0.03633 -0.00017 3.12013 0.91501 -1.09116 2.99904 -2.24050 2.03651 -0.15647 3.03091 -1.13775 0.91207 -0.08999 2.02452 -2.20884 -0.72908 1.47081 -2.76790 -2.74165 -0.54176 1.50271 1.49810 -2.58520 -0.54072 1.14821 -3.05224 -0.96650 -3.05988 -0.97714 1.10860 -1.03237 1.05036 3.13611 -2.70886 0.50113 -0.48753 2.72246 1.47073 -1.60246 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00005 0.00002 0.00003 0.00001 0.00005 -0.00006 -0.00004 0.00004 0.00004 -0.00009 0.00004 0.00002 0.00004 -0.00006 0.00001 -0.00003 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00010 -0.00003 -0.00011 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00004 0.00003 -0.00000 -0.00001 0.00026 0.00021 0.00027 0.00022 -0.00000 -0.00010 -0.00001 -0.00011 -0.00003 -0.00001 0.00002 0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00008 0.00014 0.00003 0.00025 -0.00000 0.00005 0.00007 -0.00010 -0.00006 -0.00004 -0.00227 -0.00239 -0.00232 -0.00248 -0.00260 -0.00253 -0.00076 -0.00059 -0.00073 -0.00075 -0.00058 -0.00073 -0.00078 -0.00061 -0.00076 0.00005 0.00006 0.00007 0.00013 0.00013 0.00014 0.00011 0.00012 0.00013 0.00027 0.00036 0.00040 0.00049 0.00035 0.00045 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00005 0.00002 0.00003 0.00001 0.00005 -0.00006 -0.00004 0.00004 0.00004 -0.00009 0.00004 0.00002 0.00004 -0.00006 0.00001 -0.00003 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00010 -0.00003 -0.00011 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00004 0.00003 -0.00000 -0.00001 0.00026 0.00021 0.00027 0.00022 -0.00000 -0.00010 -0.00001 -0.00011 -0.00003 -0.00001 0.00002 0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00008 0.00014 0.00003 0.00025 -0.00000 0.00005 0.00007 -0.00010 -0.00006 -0.00004 -0.00227 -0.00239 -0.00232 -0.00248 -0.00260 -0.00253 -0.00076 -0.00059 -0.00073 -0.00075 -0.00058 -0.00073 -0.00078 -0.00061 -0.00076 0.00005 0.00006 0.00007 0.00013 0.00013 0.00014 0.00011 0.00012 0.00013 0.00027 0.00036 0.00040 0.00049 0.00035 0.00045 2.06934 2.06717 2.06645 2.53556 2.81689 2.82959 2.65293 2.65131 2.63197 2.06347 2.63577 2.06513 2.63900 2.06513 2.63534 2.06502 2.06485 2.53637 2.88305 2.83089 2.07617 2.08457 2.08327 2.08676 2.90976 2.88259 2.08175 2.84421 2.09170 2.11179 2.28183 2.08226 2.07974 2.07951 2.04501 2.13004 2.10799 2.13233 2.10461 2.04612 2.12167 2.09661 2.06488 2.10853 2.08852 2.08585 2.11032 2.08420 2.08862 2.09968 2.08834 2.09511 2.09738 2.08901 2.09679 2.08542 2.09846 2.09927 2.12467 2.00150 2.15694 2.06106 2.00335 2.21860 1.96959 1.93331 1.92498 1.88384 1.89199 1.85592 1.86639 1.91461 1.99879 1.85627 1.88229 1.93831 1.95089 2.01997 1.91869 1.90841 1.84142 1.81126 2.00653 2.17540 2.09924 1.95154 1.91859 1.94699 1.87644 1.88629 1.88118 -0.03053 3.12841 3.13037 0.00612 -0.52359 2.61005 2.60121 -0.54834 -1.28218 1.84568 1.87593 -1.27940 3.11516 -0.05203 -0.01861 3.09738 -3.11515 0.01593 0.01874 -3.13337 0.00751 3.13664 -3.10851 0.02061 -0.00775 3.13406 -3.13880 0.00301 0.00392 3.13690 -3.12516 0.00782 -0.00380 -3.13678 3.13757 0.00460 3.12647 -0.03620 -0.00014 3.12038 0.91501 -1.09112 2.99911 -2.24061 2.03646 -0.15650 3.02864 -1.14014 0.90975 -0.09247 2.02193 -2.21136 -0.72983 1.47022 -2.76863 -2.74240 -0.54235 1.50198 1.49732 -2.58581 -0.54148 1.14826 -3.05219 -0.96643 -3.05975 -0.97701 1.10875 -1.03226 1.05048 3.13624 -2.70860 0.50149 -0.48714 2.72295 1.47108 -1.60201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.004401 0.000727 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.894300e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0277879776 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 4.192567 0.000000 5.243778 1.093897 0.000000 4.024486 1.093520 1.866786 0.000000 3.466030 1.341761 2.134084 2.120789 0.000000 4.429725 2.480389 2.736559 3.479761 1.490645 0.000000 5.778348 3.001860 2.764551 4.076341 2.526578 1.403868 0.000000 4.381319 3.688119 4.036589 4.588638 2.507966 1.403018 2.409861 0.000000 6.815039 4.369668 4.049592 5.453820 3.804900 2.431797 1.392784 2.782950 0.000000 6.175889 2.753637 2.271547 3.751385 2.744004 2.163451 1.091941 3.402643 2.151849 0.000000 5.680857 4.869174 5.007386 5.849043 3.795097 2.434036 2.785685 1.394785 2.410841 3.877226 0.000000 3.572374 3.965042 4.530769 4.682979 2.709066 2.160739 3.402274 1.092822 3.875761 4.308862 2.156078 0.000000 6.780362 5.149010 5.017550 6.214966 4.306842 2.816464 2.419258 2.417732 1.396492 3.404650 1.394568 3.405374 0.000000 7.831400 5.045208 4.545128 6.111216 4.679162 3.417843 2.154104 3.875694 1.092822 2.471394 3.403233 4.968508 2.161586 0.000000 5.998536 5.802828 6.010438 6.730263 4.663335 3.419675 3.878426 2.156270 3.404170 4.969933 1.092762 2.477008 2.160830 4.310126 0.000000 7.776535 6.219416 6.025479 7.292695 5.399493 3.909133 3.409849 3.409405 2.163509 4.305641 2.162265 4.308278 1.092670 2.493774 2.494153 0.000000 2.093956 2.467183 3.480745 2.686106 1.497337 2.550841 3.795550 2.963539 4.940633 4.116951 4.336599 2.628983 5.165629 5.893179 4.970826 6.227743 0.000000 1.095049 3.196291 4.212367 3.157254 2.481485 3.506393 4.839787 3.619682 5.924307 5.217296 4.979573 2.954605 5.988483 6.923610 5.431250 7.020118 1.342181 0.000000 2.195075 3.422245 4.243397 3.366073 3.035210 3.951702 5.214719 4.024763 6.246371 5.594356 5.295499 3.391216 6.285971 7.226387 5.704675 7.284560 2.544069 1.498026 0.000000 3.113870 2.868718 3.484648 3.033813 2.638852 3.403993 4.526004 3.625929 5.535325 4.881171 4.829197 3.246218 5.667416 6.462844 5.349585 6.660665 2.736884 2.174724 1.098657 0.000000 2.589502 3.793826 4.601575 3.427022 3.735918 4.845366 6.030555 5.074790 7.147367 6.263287 6.363544 4.480906 7.296067 8.079130 6.802161 8.310047 3.234556 2.152398 1.103098 1.780594 0.000000 2.504298 4.414510 5.177787 4.452945 3.859384 4.503833 5.809857 4.237387 6.676472 6.337089 5.365869 3.428492 6.493015 7.700047 5.568875 7.411412 3.281865 2.145889 1.102433 1.785235 1.765292 0.000000 2.718814 3.472945 4.420011 3.641422 2.544998 3.248780 4.273437 3.587755 5.309310 4.543278 4.776899 3.335480 5.527012 6.192301 5.364507 6.524935 1.525642 2.528694 3.953052 4.257769 4.557779 4.574715 0.000000 3.530869 3.809066 4.588966 4.245375 2.706855 2.869827 3.754653 3.057761 4.591940 4.163793 4.044104 3.000037 4.720446 5.462508 4.628869 5.656997 2.128008 3.246413 4.562037 4.707307 5.324063 5.079565 1.104269 0.000000 3.780004 3.452900 4.302448 3.399841 3.043118 3.936712 4.611092 4.679362 5.769213 4.519466 5.826141 4.659218 6.302282 6.470387 6.564146 7.306278 2.506482 3.546229 4.852536 5.056467 5.224285 5.672840 1.539780 2.132632 0.000000 3.659935 3.226658 4.125028 2.833429 3.174077 4.371272 5.080281 5.221602 6.357252 4.867210 6.473042 5.137540 6.968802 7.049276 7.236891 8.016155 2.642590 3.420170 4.573729 4.816513 4.722079 5.496733 2.200692 3.044876 1.101622 0.000000 5.014621 3.351063 3.866233 3.563848 3.138700 3.694031 3.896959 4.685572 4.997359 3.576606 5.636224 5.005193 5.774774 5.501783 6.516250 6.727141 3.293002 4.542512 5.671065 5.597128 6.115628 6.540487 2.578533 2.602081 1.505102 2.139392 0.000000 5.730534 3.567670 3.919793 3.597752 3.757376 4.435526 4.451640 5.577819 5.592911 3.872575 6.527250 5.944745 6.539648 5.953655 7.465509 7.482420 4.066440 5.228408 6.232884 6.102235 6.529902 7.192205 3.535480 3.698942 2.221268 2.393549 1.117511 0.000000 5.532323 3.753882 4.092759 4.263706 3.303946 3.337112 3.290160 4.224949 4.157428 3.098901 4.932520 4.726948 4.909702 4.602354 5.816678 5.779178 3.666923 5.000719 6.096912 5.916019 6.708685 6.865626 2.945116 2.482303 2.406132 3.238587 1.207491 2.016816 0.000000 2.494845 4.832677 5.843563 4.830393 3.907103 4.572160 5.690894 4.574445 6.615856 6.045648 5.685849 4.027692 6.620525 7.540854 6.038070 7.549725 2.566367 2.920148 4.403128 5.014070 4.913410 4.792656 1.525409 2.139791 2.526963 3.015635 3.828537 4.726696 4.223836 0.000000 2.256745 5.027732 6.095741 4.784868 4.318713 5.245330 6.396114 5.359365 7.435634 6.649576 6.566978 4.750532 7.516665 8.356947 6.937635 8.486402 2.898891 2.915036 4.317472 5.071099 4.587868 4.752007 2.188675 3.076145 2.791859 2.888973 4.265054 4.983762 4.901194 1.101884 0.000000 3.580260 5.609807 6.565677 5.635616 4.696274 5.215881 6.186509 5.214591 7.019318 6.508672 6.181412 4.773893 7.023756 7.876322 6.506555 7.885937 3.503935 4.008121 5.496227 6.067322 6.002337 5.874506 2.163875 2.443621 2.770810 3.443243 3.929908 4.827116 4.233990 1.100550 1.776277 0.000000 2.333752 5.260000 6.254068 5.362675 4.179840 4.644469 5.869844 4.320386 6.659235 6.397151 5.345292 3.583007 6.440889 7.653467 5.515250 7.313426 2.815713 2.877615 4.233926 4.903354 4.866813 4.373105 2.184312 2.517390 3.495504 3.979509 4.684334 5.648856 4.904651 1.100427 1.782575 1.778179 0.000000 4.353153 4.551553 5.377668 4.432891 4.123007 4.911495 5.537557 5.533113 6.601193 5.448289 6.599521 5.460186 7.079805 7.262492 7.264258 8.029665 3.441036 4.352798 5.742389 6.057180 6.069790 6.495715 2.181323 2.649543 1.106864 1.758045 2.069869 2.642775 2.870219 2.578079 2.778441 2.400352 3.645113 0.000000 0.6785183 0.4340802 0.3536351 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= 329 329 329 329 329 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -656.956635303699 -656.956635304 1 6.494393155035e+02 -3.675059939955e+03 1.292436900992e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 9830400000 LenX= 9830173268 LenY= 9830063927 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10252 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2479963782. 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 9830400000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 8.51D+01 3.62D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 6.51D+00 2.45D-01. 102 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.35D-01 4.84D-02. 102 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.34D-03 4.61D-03. 102 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 9.64D-06 2.85D-04. 102 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 5.80D-08 2.55D-05. 90 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 3.20D-10 2.08D-06. 23 vectors produced by pass 7 Test12= 1.48D-14 1.00D-09 XBig12= 1.50D-12 1.07D-07. 3 vectors produced by pass 8 Test12= 1.48D-14 1.00D-09 XBig12= 6.22D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.92D-15 Solved reduced A of dimension 728 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.060 35.028 243.706 -21.449 0.336 255.683 147.899 24.264 189.972 -14.613 -0.340 197.398 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT3051.400S Wed Dec 3 17:39:00 2025 -10.30079 -10.30058 -10.30023 -10.30000 -10.29998 -10.29893 -10.29493 -10.29272 -10.29247 -10.28562 -10.28230 -1.13214 -0.95865 -0.92752 -0.88024 -0.85449 -0.83627 -0.81557 -0.80227 -0.76566 -0.70976 -0.69765 -0.68929 -0.65397 -0.63336 -0.61343 -0.57935 -0.57122 -0.55354 -0.54323 -0.53710 -0.53205 -0.52256 -0.51174 -0.50625 -0.50127 -0.48573 -0.47991 -0.46985 -0.46760 -0.46069 -0.44291 -0.44007 -0.42953 -0.42357 -0.41831 -0.40972 -0.39348 -0.37011 -0.33348 -0.33254 -0.31882 -0.30343 0.03320 0.05599 0.06540 0.08788 0.12305 0.14354 0.16232 0.16365 0.17185 0.19024 0.19719 0.19798 0.20511 0.21662 0.21867 0.22538 0.22681 0.23456 0.24165 0.24360 0.24865 0.25984 0.26354 0.27023 0.29828 0.30937 0.31769 0.32481 0.34846 0.35654 0.36150 0.37289 0.38297 0.38619 0.40116 0.42049 0.43023 0.44679 0.47148 0.47627 0.49101 0.49405 0.50383 0.51976 0.53071 0.53585 0.54621 0.55485 0.56046 0.57072 0.57753 0.58452 0.58953 0.60016 0.62035 0.62459 0.63346 0.64043 0.64639 0.66782 0.67107 0.67952 0.69159 0.70430 0.70724 0.71918 0.72279 0.72743 0.73322 0.73704 0.74293 0.74902 0.75242 0.75460 0.76016 0.76463 0.76554 0.77033 0.77600 0.78320 0.78701 0.78915 0.79631 0.80004 0.80665 0.81078 0.81602 0.82058 0.83257 0.83883 0.84357 0.85302 0.86261 0.87057 0.88113 0.89711 0.91028 0.91347 0.93389 0.94848 0.95894 0.97929 1.01314 1.03003 1.03739 1.04063 1.05655 1.08986 1.12544 1.15312 1.18206 1.18481 1.19966 1.21289 1.23899 1.24880 1.26847 1.28082 1.29157 1.30122 1.33306 1.33910 1.35950 1.36264 1.37303 1.38554 1.39932 1.40822 1.42872 1.47392 1.48997 1.51743 1.54404 1.56812 1.59619 1.61053 1.62173 1.63287 1.63965 1.67712 1.68270 1.69610 1.71686 1.74307 1.75561 1.77011 1.77254 1.79362 1.80252 1.81254 1.81554 1.82460 1.83419 1.83968 1.84738 1.85166 1.86095 1.87068 1.87721 1.88163 1.88683 1.89377 1.90087 1.91053 1.91581 1.92820 1.93959 1.94714 1.95561 1.97448 1.98718 1.99889 2.00722 2.01570 2.03038 2.04088 2.04619 2.05957 2.06617 2.07658 2.07885 2.09090 2.10585 2.10744 2.12552 2.15399 2.17242 2.18217 2.20238 2.20425 2.21083 2.24031 2.25235 2.25827 2.28121 2.30890 2.32906 2.33755 2.36384 2.37181 2.37490 2.39469 2.39641 2.41239 2.42850 2.43680 2.44581 2.46278 2.47688 2.49512 2.52081 2.53039 2.55138 2.56579 2.59916 2.61096 2.64719 2.66100 2.67069 2.67965 2.70105 2.71034 2.72411 2.72462 2.74267 2.74780 2.78766 2.81533 2.81869 2.82619 2.83019 2.85537 2.88776 2.92365 2.94282 2.95297 2.96653 2.97548 2.97989 2.99592 3.03175 3.03887 3.08610 3.09867 3.11397 3.13948 3.15548 3.20591 3.23459 3.25871 3.26420 3.34388 3.42554 3.51865 3.70519 3.73078 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H H 0.036525 -0.096816 0.063207 0.062302 -0.059137 0.036892 -0.057116 -0.052847 -0.050818 0.030327 -0.042672 0.031697 -0.040267 0.045519 0.045381 0.047358 -0.076450 -0.183935 0.017775 0.043445 0.054695 0.052234 -0.083263 0.039382 -0.026888 0.053675 0.145192 0.040149 -0.268678 -0.024226 0.043441 0.046789 0.043712 0.083415 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 5 6 7 8 9 11 13 17 18 19 23 25 27 29 30 C C C C C C C C C C C C C C O C 0.028693 -0.059137 0.036892 -0.026789 -0.021150 -0.005299 0.002708 0.007091 -0.076450 -0.147410 0.168149 -0.043881 0.110201 0.185341 -0.268678 0.109717 0.00000 6.17553778e-01 5.70541559e-01 -9.73694224e-01 1.88059847e+02 3.50279759e+01 2.43706013e+02 -2.14488590e+01 3.35959509e-01 2.55683020e+02 -0.0008 -0.0006 -0.0001 2.7199 6.6601 9.9515 35.8474 39.4325 59.5974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.7094 39.3540 59.4903 78.7393 90.1453 107.3492 137.7198 151.4817 176.7120 199.0137 205.5577 217.7557 281.2372 298.3846 331.3686 345.0825 386.8703 425.1794 446.3508 460.9430 489.5601 581.5817 629.6620 637.3126 653.5161 699.8933 707.9430 727.3877 758.7996 787.5803 820.5216 846.7180 857.2370 878.0864 891.2177 948.0961 967.1906 974.7292 986.2233 1001.4923 1017.2885 1023.1381 1040.2741 1044.6404 1058.3897 1059.7486 1101.7855 1106.2778 1117.5386 1128.1157 1153.8021 1163.9470 1188.5610 1193.5485 1214.3950 1278.0589 1292.6893 1327.4126 1348.0994 1364.6980 1379.3721 1382.6195 1396.9448 1405.3047 1412.3545 1429.8320 1430.6748 1445.3425 1449.1947 1462.1845 1467.5535 1485.0118 1537.9836 1660.8686 1690.7050 1715.5105 1762.4354 1857.0145 2945.1357 3039.9170 3042.1730 3047.5715 3061.9824 3115.4326 3118.7923 3140.2555 3149.3063 3158.2171 3162.9920 3185.5923 3200.2886 3206.5384 3213.8588 3220.6812 3226.6207 3261.2234 3.6253 4.6223 3.8324 2.5858 3.2016 4.9570 1.2574 2.5081 4.1466 4.1491 2.6260 3.0105 2.1482 1.4746 2.1792 2.4491 2.9224 2.8421 4.0310 2.9558 3.8237 2.9898 4.1598 4.5669 2.1092 3.1529 1.8516 1.4314 2.4813 2.0501 1.9390 2.1063 1.3567 1.2544 1.5339 1.3813 1.5036 1.5129 1.7754 1.4639 5.0530 1.4164 1.9528 1.3492 2.2761 1.5506 1.7533 2.0248 1.9160 2.2648 1.8726 1.0787 1.1589 2.0314 1.3068 1.4077 1.8650 1.4578 1.5943 4.4562 1.7622 1.4601 1.3414 1.1442 1.3184 1.4319 1.2342 1.0464 1.0916 1.0455 1.0604 2.4364 2.5912 6.0906 6.4092 6.2445 8.1186 10.0861 1.0855 1.0676 1.0400 1.0383 1.0841 1.0978 1.1018 1.1040 1.1048 1.0632 1.1023 1.0906 1.0867 1.0900 1.0942 1.0970 1.1007 1.1179 0.0027 0.0042 0.0080 0.0094 0.0153 0.0337 0.0141 0.0339 0.0763 0.0968 0.0654 0.0841 0.1001 0.0774 0.1410 0.1718 0.2577 0.3027 0.4732 0.3700 0.5399 0.5958 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AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:34nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHCHC3HO1CHHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;s25;/rC:-1.7365,1.2476,-3.3072;-2.9227,3.5914,-.0395;-3.5375,4.0749,.7253;-2.3224,4.2414,-.6821;-2.9125,2.2603,-.208;-3.7075,1.3444,.6587;-3.994,1.6624,1.9958;-4.1981,.1356,.1425;-4.7647,.8097,2.7824;-3.5885,2.5773,2.4325;-4.9701,-.7189,.9295;-3.9792,-.1336,-.8938;-5.2585,-.3841,2.2522;-4.9723,1.0736,3.8224;-5.3479,-1.6522,.5049;-5.8594,-1.0543,2.8717;-2.0711,1.6339,-1.2765;-2.4026,1.7154,-2.5746;-3.6197,2.3655,-3.1578;-4.3193,2.7264,-2.3913;-3.3391,3.223,-3.7924;-4.1549,1.6577,-3.8119;-.819,.9259,-.7682;-1.144,.2237,.0196;.1116,1.9443,-.0842;.1674,2.8895,-.6474;-.1932,2.2415,1.3594;.1603,3.2382,1.7206;-.7123,1.4655,2.1251;-.07,.1249,-1.8285;.3568,.7762,-2.6081;.7625,-.4253,-1.3644;-.7265,-.6096,-2.3189;1.1467,1.5527,-.06; chk=5_syn_H_final.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 34 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_syn_H_final.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0277879776 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 4.192567 0.000000 5.243778 1.093897 0.000000 4.024486 1.093520 1.866786 0.000000 3.466030 1.341761 2.134084 2.120789 0.000000 4.429725 2.480389 2.736559 3.479761 1.490645 0.000000 5.778348 3.001860 2.764551 4.076341 2.526578 1.403868 0.000000 4.381319 3.688119 4.036589 4.588638 2.507966 1.403018 2.409861 0.000000 6.815039 4.369668 4.049592 5.453820 3.804900 2.431797 1.392784 2.782950 0.000000 6.175889 2.753637 2.271547 3.751385 2.744004 2.163451 1.091941 3.402643 2.151849 0.000000 5.680857 4.869174 5.007386 5.849043 3.795097 2.434036 2.785685 1.394785 2.410841 3.877226 0.000000 3.572374 3.965042 4.530769 4.682979 2.709066 2.160739 3.402274 1.092822 3.875761 4.308862 2.156078 0.000000 6.780362 5.149010 5.017550 6.214966 4.306842 2.816464 2.419258 2.417732 1.396492 3.404650 1.394568 3.405374 0.000000 7.831400 5.045208 4.545128 6.111216 4.679162 3.417843 2.154104 3.875694 1.092822 2.471394 3.403233 4.968508 2.161586 0.000000 5.998536 5.802828 6.010438 6.730263 4.663335 3.419675 3.878426 2.156270 3.404170 4.969933 1.092762 2.477008 2.160830 4.310126 0.000000 7.776535 6.219416 6.025479 7.292695 5.399493 3.909133 3.409849 3.409405 2.163509 4.305641 2.162265 4.308278 1.092670 2.493774 2.494153 0.000000 2.093956 2.467183 3.480745 2.686106 1.497337 2.550841 3.795550 2.963539 4.940633 4.116951 4.336599 2.628983 5.165629 5.893179 4.970826 6.227743 0.000000 1.095049 3.196291 4.212367 3.157254 2.481485 3.506393 4.839787 3.619682 5.924307 5.217296 4.979573 2.954605 5.988483 6.923610 5.431250 7.020118 1.342181 0.000000 2.195075 3.422245 4.243397 3.366073 3.035210 3.951702 5.214719 4.024763 6.246371 5.594356 5.295499 3.391216 6.285971 7.226387 5.704675 7.284560 2.544069 1.498026 0.000000 3.113870 2.868718 3.484648 3.033813 2.638852 3.403993 4.526004 3.625929 5.535325 4.881171 4.829197 3.246218 5.667416 6.462844 5.349585 6.660665 2.736884 2.174724 1.098657 0.000000 2.589502 3.793826 4.601575 3.427022 3.735918 4.845366 6.030555 5.074790 7.147367 6.263287 6.363544 4.480906 7.296067 8.079130 6.802161 8.310047 3.234556 2.152398 1.103098 1.780594 0.000000 2.504298 4.414510 5.177787 4.452945 3.859384 4.503833 5.809857 4.237387 6.676472 6.337089 5.365869 3.428492 6.493015 7.700047 5.568875 7.411412 3.281865 2.145889 1.102433 1.785235 1.765292 0.000000 2.718814 3.472945 4.420011 3.641422 2.544998 3.248780 4.273437 3.587755 5.309310 4.543278 4.776899 3.335480 5.527012 6.192301 5.364507 6.524935 1.525642 2.528694 3.953052 4.257769 4.557779 4.574715 0.000000 3.530869 3.809066 4.588966 4.245375 2.706855 2.869827 3.754653 3.057761 4.591940 4.163793 4.044104 3.000037 4.720446 5.462508 4.628869 5.656997 2.128008 3.246413 4.562037 4.707307 5.324063 5.079565 1.104269 0.000000 3.780004 3.452900 4.302448 3.399841 3.043118 3.936712 4.611092 4.679362 5.769213 4.519466 5.826141 4.659218 6.302282 6.470387 6.564146 7.306278 2.506482 3.546229 4.852536 5.056467 5.224285 5.672840 1.539780 2.132632 0.000000 3.659935 3.226658 4.125028 2.833429 3.174077 4.371272 5.080281 5.221602 6.357252 4.867210 6.473042 5.137540 6.968802 7.049276 7.236891 8.016155 2.642590 3.420170 4.573729 4.816513 4.722079 5.496733 2.200692 3.044876 1.101622 0.000000 5.014621 3.351063 3.866233 3.563848 3.138700 3.694031 3.896959 4.685572 4.997359 3.576606 5.636224 5.005193 5.774774 5.501783 6.516250 6.727141 3.293002 4.542512 5.671065 5.597128 6.115628 6.540487 2.578533 2.602081 1.505102 2.139392 0.000000 5.730534 3.567670 3.919793 3.597752 3.757376 4.435526 4.451640 5.577819 5.592911 3.872575 6.527250 5.944745 6.539648 5.953655 7.465509 7.482420 4.066440 5.228408 6.232884 6.102235 6.529902 7.192205 3.535480 3.698942 2.221268 2.393549 1.117511 0.000000 5.532323 3.753882 4.092759 4.263706 3.303946 3.337112 3.290160 4.224949 4.157428 3.098901 4.932520 4.726948 4.909702 4.602354 5.816678 5.779178 3.666923 5.000719 6.096912 5.916019 6.708685 6.865626 2.945116 2.482303 2.406132 3.238587 1.207491 2.016816 0.000000 2.494845 4.832677 5.843563 4.830393 3.907103 4.572160 5.690894 4.574445 6.615856 6.045648 5.685849 4.027692 6.620525 7.540854 6.038070 7.549725 2.566367 2.920148 4.403128 5.014070 4.913410 4.792656 1.525409 2.139791 2.526963 3.015635 3.828537 4.726696 4.223836 0.000000 2.256745 5.027732 6.095741 4.784868 4.318713 5.245330 6.396114 5.359365 7.435634 6.649576 6.566978 4.750532 7.516665 8.356947 6.937635 8.486402 2.898891 2.915036 4.317472 5.071099 4.587868 4.752007 2.188675 3.076145 2.791859 2.888973 4.265054 4.983762 4.901194 1.101884 0.000000 3.580260 5.609807 6.565677 5.635616 4.696274 5.215881 6.186509 5.214591 7.019318 6.508672 6.181412 4.773893 7.023756 7.876322 6.506555 7.885937 3.503935 4.008121 5.496227 6.067322 6.002337 5.874506 2.163875 2.443621 2.770810 3.443243 3.929908 4.827116 4.233990 1.100550 1.776277 0.000000 2.333752 5.260000 6.254068 5.362675 4.179840 4.644469 5.869844 4.320386 6.659235 6.397151 5.345292 3.583007 6.440889 7.653467 5.515250 7.313426 2.815713 2.877615 4.233926 4.903354 4.866813 4.373105 2.184312 2.517390 3.495504 3.979509 4.684334 5.648856 4.904651 1.100427 1.782575 1.778179 0.000000 4.353153 4.551553 5.377668 4.432891 4.123007 4.911495 5.537557 5.533113 6.601193 5.448289 6.599521 5.460186 7.079805 7.262492 7.264258 8.029665 3.441036 4.352798 5.742389 6.057180 6.069790 6.495715 2.181323 2.649543 1.106864 1.758045 2.069869 2.642775 2.870219 2.578079 2.778441 2.400352 3.645113 0.000000 0.6785183 0.4340802 0.3536351 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= 840 840 840 840 840 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -657.337914787906 -657.498190777139 -0.160275989233 -657.664316633552 -0.166125856413 -657.664543869455 -0.000227235903 -657.664574147137 -0.000030277682 -657.664576796738 -0.000002649601 -657.664577414351 -0.000000617612 -657.664577465983 -0.000000051633 -657.664577474377 -0.000000008394 -657.664577475479 -0.000000001102 -657.664577475787 -0.000000000308 -657.664577475795 -0.000000000008 -657.664577476 12 6.538429920489e+02 -3.680811696623e+03 1.293077038943e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525751616 LenY= 7525035054 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. PT5021.100S Wed Dec 3 17:44:25 2025 -10.28819 -10.28796 -10.28790 -10.28752 -10.28725 -10.28715 -10.28355 -10.27937 -10.27688 -10.27039 -10.26679 -1.14691 -0.96515 -0.93437 -0.88734 -0.86167 -0.84333 -0.82259 -0.80962 -0.77227 -0.71491 -0.70369 -0.69400 -0.65916 -0.63971 -0.61439 -0.58188 -0.57266 -0.55418 -0.54290 -0.53862 -0.53554 -0.52369 -0.51186 -0.50632 -0.50084 -0.48622 -0.48104 -0.47007 -0.46768 -0.46038 -0.44337 -0.44067 -0.42919 -0.42314 -0.41755 -0.41001 -0.39260 -0.36997 -0.33700 -0.33229 -0.31915 -0.30348 0.02858 0.05062 0.05975 0.08226 0.11213 0.11959 0.13895 0.14210 0.14592 0.15714 0.16792 0.16998 0.17225 0.18680 0.18972 0.19552 0.19628 0.20499 0.20603 0.20991 0.21760 0.22409 0.22806 0.23288 0.23974 0.24459 0.25487 0.25734 0.26557 0.27292 0.27844 0.28525 0.29174 0.29319 0.29962 0.30489 0.30760 0.31476 0.32011 0.32745 0.33817 0.34276 0.34993 0.35447 0.35764 0.36366 0.37627 0.38418 0.39051 0.39415 0.40045 0.40247 0.40752 0.41149 0.41743 0.41992 0.43452 0.44101 0.44458 0.45198 0.45961 0.46189 0.46974 0.47276 0.48391 0.48830 0.48977 0.49608 0.49779 0.50083 0.50441 0.50787 0.51333 0.51832 0.51942 0.52401 0.52699 0.53406 0.53638 0.54221 0.54487 0.55028 0.55389 0.55686 0.56129 0.56575 0.57264 0.57406 0.58002 0.58601 0.58851 0.59925 0.60442 0.62086 0.62504 0.62785 0.63106 0.64397 0.64847 0.66556 0.66997 0.67487 0.68848 0.70140 0.70465 0.71649 0.72446 0.72678 0.72986 0.74672 0.74826 0.75570 0.76134 0.76705 0.77294 0.77857 0.78771 0.80028 0.80476 0.80932 0.82849 0.83156 0.84304 0.84754 0.85902 0.86825 0.87306 0.87747 0.88440 0.90274 0.91437 0.91848 0.92066 0.92703 0.94047 0.95622 0.96239 0.97290 0.97903 0.98782 0.98934 0.99725 1.00149 1.01416 1.01963 1.02674 1.02937 1.04335 1.04950 1.05320 1.05993 1.06713 1.07204 1.08035 1.08916 1.09239 1.09825 1.10367 1.10813 1.12514 1.13161 1.13542 1.14399 1.14696 1.15591 1.17031 1.17209 1.17588 1.18431 1.19345 1.20277 1.20593 1.21907 1.23035 1.23462 1.23972 1.24679 1.25420 1.25996 1.26940 1.27770 1.28334 1.28637 1.29741 1.30894 1.31353 1.32014 1.32491 1.33622 1.33900 1.34808 1.36122 1.36317 1.38081 1.38476 1.39233 1.39708 1.40237 1.40785 1.41477 1.42398 1.42970 1.43595 1.44324 1.45720 1.46323 1.46788 1.47295 1.48142 1.48459 1.49538 1.50460 1.50833 1.51687 1.51957 1.52415 1.53524 1.54018 1.54336 1.55154 1.55402 1.55811 1.56642 1.57168 1.58059 1.58815 1.59424 1.61062 1.61824 1.62624 1.62909 1.64104 1.64262 1.64821 1.65614 1.66400 1.67094 1.68311 1.68788 1.69908 1.70087 1.71268 1.72173 1.72986 1.73579 1.74207 1.74326 1.75364 1.76742 1.77310 1.79024 1.80001 1.81117 1.82555 1.84254 1.84622 1.85684 1.86012 1.87250 1.87996 1.89347 1.90639 1.92363 1.94177 1.94942 1.96156 1.97317 1.98276 2.00853 2.03469 2.05055 2.06088 2.06954 2.08714 2.09651 2.11098 2.12800 2.13030 2.14519 2.15468 2.17638 2.17932 2.19520 2.20080 2.21262 2.21874 2.23642 2.24327 2.25602 2.28947 2.29696 2.30600 2.34164 2.34876 2.35728 2.36786 2.39359 2.39557 2.41603 2.43452 2.44136 2.46095 2.48552 2.48710 2.49227 2.51280 2.52869 2.54614 2.57428 2.58939 2.60092 2.60908 2.62291 2.63026 2.64528 2.65821 2.68272 2.69064 2.69192 2.71407 2.73474 2.73635 2.74359 2.75127 2.75952 2.76904 2.78069 2.79528 2.79842 2.80049 2.80667 2.82159 2.82340 2.83423 2.84334 2.85196 2.86394 2.87467 2.87989 2.88760 2.89278 2.90130 2.90436 2.91148 2.91865 2.92542 2.93118 2.93594 2.95071 2.95405 2.96945 2.98195 2.98491 2.98774 2.99619 3.01743 3.02141 3.02154 3.03649 3.04172 3.04664 3.05623 3.06123 3.06809 3.07746 3.08665 3.09439 3.09817 3.10365 3.11541 3.11872 3.12691 3.12727 3.13271 3.13926 3.14223 3.14839 3.15349 3.16252 3.17171 3.17989 3.18408 3.19390 3.19594 3.20902 3.21596 3.21704 3.22759 3.23415 3.24281 3.24559 3.25794 3.26485 3.26710 3.27194 3.28613 3.29731 3.30283 3.30675 3.31110 3.32370 3.32918 3.33639 3.34166 3.34666 3.35112 3.36823 3.37794 3.38494 3.38760 3.39006 3.40756 3.41494 3.42227 3.42564 3.43036 3.44231 3.44503 3.44899 3.45307 3.46903 3.48178 3.48504 3.49358 3.49637 3.50564 3.50827 3.51674 3.52248 3.53088 3.53699 3.54668 3.55558 3.56141 3.56422 3.57810 3.58154 3.59218 3.59641 3.60438 3.61287 3.61745 3.62856 3.63255 3.63872 3.65301 3.65514 3.65731 3.67563 3.68044 3.68793 3.69452 3.70218 3.70664 3.71765 3.72120 3.73160 3.73324 3.73765 3.74182 3.76226 3.77280 3.78125 3.79151 3.81270 3.82766 3.83679 3.84366 3.85034 3.85965 3.86400 3.86548 3.87127 3.87263 3.88264 3.88863 3.90074 3.90633 3.91676 3.92570 3.93850 3.94243 3.94471 3.95168 3.95720 3.95877 3.96530 3.97286 3.98085 3.98997 3.99493 4.00741 4.02122 4.02474 4.04241 4.04714 4.05993 4.06344 4.06729 4.07982 4.08803 4.09153 4.10198 4.10971 4.12536 4.13164 4.13961 4.15022 4.16044 4.16234 4.17716 4.18977 4.19139 4.19756 4.20253 4.21144 4.21717 4.21983 4.23424 4.24079 4.24790 4.25674 4.27158 4.28113 4.28940 4.29558 4.30432 4.30970 4.31677 4.32278 4.33244 4.33975 4.34993 4.35779 4.36132 4.36779 4.37229 4.37416 4.38233 4.39505 4.40266 4.40620 4.42584 4.43383 4.44032 4.44707 4.45867 4.47062 4.47690 4.48980 4.50228 4.51566 4.51697 4.53595 4.54820 4.55140 4.55336 4.58619 4.60708 4.60956 4.62500 4.63048 4.63994 4.65498 4.66690 4.67325 4.69495 4.70459 4.72353 4.73949 4.74525 4.75471 4.76394 4.77500 4.78988 4.79715 4.81586 4.82119 4.82298 4.82673 4.83307 4.84384 4.85400 4.86405 4.87097 4.87936 4.89272 4.90618 4.90957 4.93102 4.93840 4.94425 4.95292 4.97432 4.99079 5.01080 5.01618 5.03386 5.04320 5.05453 5.06393 5.08050 5.08653 5.10421 5.11088 5.11257 5.12795 5.15350 5.18979 5.19063 5.20563 5.22538 5.25833 5.26242 5.26801 5.27851 5.30310 5.31483 5.32958 5.34103 5.34817 5.35715 5.37234 5.40671 5.41725 5.42526 5.42816 5.43161 5.44886 5.45119 5.45809 5.46704 5.48726 5.49877 5.51519 5.53680 5.54374 5.54644 5.55934 5.56555 5.58371 5.62206 5.62933 5.66348 5.67748 5.68383 5.70484 5.71475 5.73944 5.75165 5.77149 5.80182 5.80504 5.81385 5.82643 5.84036 5.85586 5.92104 5.93367 5.94895 6.02743 6.07090 6.14558 6.24581 6.27805 6.28704 6.45845 6.52041 6.67777 6.76902 6.87130 6.95638 7.15077 7.19144 22.80863 22.91399 23.11404 23.21819 23.29097 23.32941 23.33118 23.39264 23.45638 23.47989 23.53050 23.68631 23.78125 23.81017 24.18498 44.06608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H H 0.115964 -0.261204 0.115022 0.122690 0.036908 0.081422 -0.208114 -0.225447 -0.157501 0.127733 -0.167075 0.154052 -0.150191 0.150071 0.150703 0.153265 -0.099933 -0.102904 -0.245448 0.085638 0.099889 0.097426 0.137478 0.058374 -0.125268 0.101173 0.149645 0.093981 -0.369832 -0.307358 0.086550 0.095645 0.097775 0.108871 -0.00000 1.6228 1.5043 -2.6576 3.4582 -97.7492 -85.3848 -95.6241 5.1019 0.7215 -0.2889 -4.8298 7.5346 -2.7047 5.1019 0.7215 -0.2889 776.8648 -346.6415 -29.6232 239.2116 -159.1946 13.2747 223.8211 -122.8413 3.7059 1.0024 -6237.9237 -1805.1509 -1886.6010 1055.6256 205.8005 797.3124 143.8189 267.3322 89.9655 -1280.6062 -1167.8147 -623.5067 29.2283 84.0702 254.0019 GINC-NODO02 AIMARA 2025-12-03T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 HF=-657.6645775 RMSD=5.929e-09 Dipole=0.6384451,0.5918553,-1.0455809 Quadrupole=-3.590854,5.6017674,-2.0109134,3.7931586,0.5363952,-0.2147877 PG=C01 [X(C15H18O1)] 0 -1.7365365098 1.2476489069 -3.3071687764 0 -2.9227458179 3.5913950016 -0.0395427099 0 -3.5375076342 4.0748826197 0.7252572959 0 -2.3224356646 4.2413815397 -0.6821405067 0 -2.9124863371 2.2602854656 -0.2079635487 0 -3.707493658 1.3444185565 0.658739308 0 -3.9939909102 1.6623839196 1.9957742566 0 -4.1980606991 0.1355797067 0.1424921463 0 -4.7647108516 0.8097287756 2.7824238687 0 -3.5884643501 2.5773419063 2.4325074078 0 -4.9700802401 -0.7188571086 0.9294796546 0 -3.9792254973 -0.1336084208 -0.8938037299 0 -5.2585046029 -0.3840922539 2.2521900837 0 -4.972267983 1.0736446918 3.822389154 0 -5.3478653432 -1.6521931431 0.5048722413 0 -5.8593646951 -1.0542830761 2.8716570309 0 -2.0711345523 1.6339485229 -1.2765364071 0 -2.4026043083 1.7154231922 -2.5745884879 0 -3.6197223925 2.3655217871 -3.1577499097 0 -4.3193109217 2.7264031213 -2.391336964 0 -3.3390614013 3.2229888672 -3.7924183118 0 -4.1549420403 1.6576720321 -3.8118507418 0 -0.818999929 0.925926933 -0.7681592132 0 -1.1440402132 0.2236524061 0.019603651 0 0.1116497828 1.9442860822 -0.0842297707 0 0.1674230667 2.8894507894 -0.6473670496 0 -0.1932095134 2.2414980425 1.3593963826 0 0.1603189462 3.2381706724 1.7206318663 0 -0.7122783223 1.4654640096 2.1251467106 0 -0.070028292 0.1249227825 -1.8284917451 0 0.3567776766 0.7762103736 -2.6081132375 0 0.7624530964 -0.4253290657 -1.364372235 0 -0.7264583759 -0.6096182178 -2.3188873201 0 1.1466585376 1.5527279321 -0.0600074531 Gaussian 16 3-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RM06L 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 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:34nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHCHC3HO1CHHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;s25;/rC:-1.7365,1.2476,-3.3072;-2.9227,3.5914,-.0395;-3.5375,4.0749,.7253;-2.3224,4.2414,-.6821;-2.9125,2.2603,-.208;-3.7075,1.3444,.6587;-3.994,1.6624,1.9958;-4.1981,.1356,.1425;-4.7647,.8097,2.7824;-3.5885,2.5773,2.4325;-4.9701,-.7189,.9295;-3.9792,-.1336,-.8938;-5.2585,-.3841,2.2522;-4.9723,1.0736,3.8224;-5.3479,-1.6522,.5049;-5.8594,-1.0543,2.8717;-2.0711,1.6339,-1.2765;-2.4026,1.7154,-2.5746;-3.6197,2.3655,-3.1578;-4.3193,2.7264,-2.3913;-3.3391,3.223,-3.7924;-4.1549,1.6577,-3.8119;-.819,.9259,-.7682;-1.144,.2237,.0196;.1116,1.9443,-.0842;.1674,2.8895,-.6474;-.1932,2.2415,1.3594;.1603,3.2382,1.7206;-.7123,1.4655,2.1251;-.07,.1249,-1.8285;.3568,.7762,-2.6081;.7625,-.4253,-1.3644;-.7265,-.6096,-2.3189;1.1467,1.5527,-.06; chk=5_syn_H_final.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 34 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_syn_H_final.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 4.192567 0.000000 5.243778 1.093897 0.000000 4.024486 1.093520 1.866786 0.000000 3.466030 1.341761 2.134084 2.120789 0.000000 4.429725 2.480389 2.736559 3.479761 1.490645 0.000000 5.778348 3.001860 2.764551 4.076341 2.526578 1.403868 0.000000 4.381319 3.688119 4.036589 4.588638 2.507966 1.403018 2.409861 0.000000 6.815039 4.369668 4.049592 5.453820 3.804900 2.431797 1.392784 2.782950 0.000000 6.175889 2.753637 2.271547 3.751385 2.744004 2.163451 1.091941 3.402643 2.151849 0.000000 5.680857 4.869174 5.007386 5.849043 3.795097 2.434036 2.785685 1.394785 2.410841 3.877226 0.000000 3.572374 3.965042 4.530769 4.682979 2.709066 2.160739 3.402274 1.092822 3.875761 4.308862 2.156078 0.000000 6.780362 5.149010 5.017550 6.214966 4.306842 2.816464 2.419258 2.417732 1.396492 3.404650 1.394568 3.405374 0.000000 7.831400 5.045208 4.545128 6.111216 4.679162 3.417843 2.154104 3.875694 1.092822 2.471394 3.403233 4.968508 2.161586 0.000000 5.998536 5.802828 6.010438 6.730263 4.663335 3.419675 3.878426 2.156270 3.404170 4.969933 1.092762 2.477008 2.160830 4.310126 0.000000 7.776535 6.219416 6.025479 7.292695 5.399493 3.909133 3.409849 3.409405 2.163509 4.305641 2.162265 4.308278 1.092670 2.493774 2.494153 0.000000 2.093956 2.467183 3.480745 2.686106 1.497337 2.550841 3.795550 2.963539 4.940633 4.116951 4.336599 2.628983 5.165629 5.893179 4.970826 6.227743 0.000000 1.095049 3.196291 4.212367 3.157254 2.481485 3.506393 4.839787 3.619682 5.924307 5.217296 4.979573 2.954605 5.988483 6.923610 5.431250 7.020118 1.342181 0.000000 2.195075 3.422245 4.243397 3.366073 3.035210 3.951702 5.214719 4.024763 6.246371 5.594356 5.295499 3.391216 6.285971 7.226387 5.704675 7.284560 2.544069 1.498026 0.000000 3.113870 2.868718 3.484648 3.033813 2.638852 3.403993 4.526004 3.625929 5.535325 4.881171 4.829197 3.246218 5.667416 6.462844 5.349585 6.660665 2.736884 2.174724 1.098657 0.000000 2.589502 3.793826 4.601575 3.427022 3.735918 4.845366 6.030555 5.074790 7.147367 6.263287 6.363544 4.480906 7.296067 8.079130 6.802161 8.310047 3.234556 2.152398 1.103098 1.780594 0.000000 2.504298 4.414510 5.177787 4.452945 3.859384 4.503833 5.809857 4.237387 6.676472 6.337089 5.365869 3.428492 6.493015 7.700047 5.568875 7.411412 3.281865 2.145889 1.102433 1.785235 1.765292 0.000000 2.718814 3.472945 4.420011 3.641422 2.544998 3.248780 4.273437 3.587755 5.309310 4.543278 4.776899 3.335480 5.527012 6.192301 5.364507 6.524935 1.525642 2.528694 3.953052 4.257769 4.557779 4.574715 0.000000 3.530869 3.809066 4.588966 4.245375 2.706855 2.869827 3.754653 3.057761 4.591940 4.163793 4.044104 3.000037 4.720446 5.462508 4.628869 5.656997 2.128008 3.246413 4.562037 4.707307 5.324063 5.079565 1.104269 0.000000 3.780004 3.452900 4.302448 3.399841 3.043118 3.936712 4.611092 4.679362 5.769213 4.519466 5.826141 4.659218 6.302282 6.470387 6.564146 7.306278 2.506482 3.546229 4.852536 5.056467 5.224285 5.672840 1.539780 2.132632 0.000000 3.659935 3.226658 4.125028 2.833429 3.174077 4.371272 5.080281 5.221602 6.357252 4.867210 6.473042 5.137540 6.968802 7.049276 7.236891 8.016155 2.642590 3.420170 4.573729 4.816513 4.722079 5.496733 2.200692 3.044876 1.101622 0.000000 5.014621 3.351063 3.866233 3.563848 3.138700 3.694031 3.896959 4.685572 4.997359 3.576606 5.636224 5.005193 5.774774 5.501783 6.516250 6.727141 3.293002 4.542512 5.671065 5.597128 6.115628 6.540487 2.578533 2.602081 1.505102 2.139392 0.000000 5.730534 3.567670 3.919793 3.597752 3.757376 4.435526 4.451640 5.577819 5.592911 3.872575 6.527250 5.944745 6.539648 5.953655 7.465509 7.482420 4.066440 5.228408 6.232884 6.102235 6.529902 7.192205 3.535480 3.698942 2.221268 2.393549 1.117511 0.000000 5.532323 3.753882 4.092759 4.263706 3.303946 3.337112 3.290160 4.224949 4.157428 3.098901 4.932520 4.726948 4.909702 4.602354 5.816678 5.779178 3.666923 5.000719 6.096912 5.916019 6.708685 6.865626 2.945116 2.482303 2.406132 3.238587 1.207491 2.016816 0.000000 2.494845 4.832677 5.843563 4.830393 3.907103 4.572160 5.690894 4.574445 6.615856 6.045648 5.685849 4.027692 6.620525 7.540854 6.038070 7.549725 2.566367 2.920148 4.403128 5.014070 4.913410 4.792656 1.525409 2.139791 2.526963 3.015635 3.828537 4.726696 4.223836 0.000000 2.256745 5.027732 6.095741 4.784868 4.318713 5.245330 6.396114 5.359365 7.435634 6.649576 6.566978 4.750532 7.516665 8.356947 6.937635 8.486402 2.898891 2.915036 4.317472 5.071099 4.587868 4.752007 2.188675 3.076145 2.791859 2.888973 4.265054 4.983762 4.901194 1.101884 0.000000 3.580260 5.609807 6.565677 5.635616 4.696274 5.215881 6.186509 5.214591 7.019318 6.508672 6.181412 4.773893 7.023756 7.876322 6.506555 7.885937 3.503935 4.008121 5.496227 6.067322 6.002337 5.874506 2.163875 2.443621 2.770810 3.443243 3.929908 4.827116 4.233990 1.100550 1.776277 0.000000 2.333752 5.260000 6.254068 5.362675 4.179840 4.644469 5.869844 4.320386 6.659235 6.397151 5.345292 3.583007 6.440889 7.653467 5.515250 7.313426 2.815713 2.877615 4.233926 4.903354 4.866813 4.373105 2.184312 2.517390 3.495504 3.979509 4.684334 5.648856 4.904651 1.100427 1.782575 1.778179 0.000000 4.353153 4.551553 5.377668 4.432891 4.123007 4.911495 5.537557 5.533113 6.601193 5.448289 6.599521 5.460186 7.079805 7.262492 7.264258 8.029665 3.441036 4.352798 5.742389 6.057180 6.069790 6.495715 2.181323 2.649543 1.106864 1.758045 2.069869 2.642775 2.870219 2.578079 2.778441 2.400352 3.645113 0.000000 0.6785183 0.4340802 0.3536351 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= 840 840 840 840 840 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -657.760101439980 -657.780949721338 -0.020848281358 -657.781030553755 -0.000080832417 -657.782501024156 -0.001470470401 -657.782821472817 -0.000320448661 -657.782876898052 -0.000055425235 -657.782877564772 -0.000000666719 -657.782878264446 -0.000000699674 -657.782878310847 -0.000000046401 -657.782878315300 -0.000000004454 -657.782878315583 -0.000000000283 -657.782878315717 -0.000000000134 -657.782878315701 0.000000000016 -657.782878316 13 6.544541818963e+02 -3.681294982314e+03 1.292803045969e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525751616 LenY= 7525035054 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. PT2620S Wed Dec 3 17:47:18 2025 -10.04960 -10.04942 -10.04935 -10.04911 -10.04892 -10.04868 -10.04863 -10.04100 -10.03864 -10.03715 -10.03323 -1.01240 -0.82400 -0.79472 -0.75031 -0.72528 -0.70751 -0.68765 -0.67642 -0.63925 -0.58318 -0.57320 -0.56346 -0.53070 -0.51132 -0.48363 -0.45393 -0.44439 -0.42698 -0.41697 -0.41502 -0.40783 -0.39972 -0.38968 -0.38399 -0.37831 -0.36654 -0.36108 -0.35134 -0.34860 -0.34013 -0.32844 -0.32533 -0.31379 -0.30886 -0.30262 -0.29753 -0.28159 -0.26199 -0.23294 -0.22141 -0.21466 -0.20702 -0.05667 -0.04654 -0.03114 -0.00854 0.02250 0.05422 0.07131 0.07239 0.08064 0.09089 0.09898 0.10085 0.10368 0.11508 0.11647 0.12288 0.12324 0.12486 0.13405 0.13830 0.14186 0.14787 0.15384 0.15679 0.16577 0.17138 0.17921 0.18488 0.19056 0.19958 0.20682 0.21728 0.22201 0.22632 0.23210 0.23736 0.24022 0.24137 0.24444 0.25202 0.26324 0.26999 0.27259 0.27545 0.28074 0.28440 0.29938 0.29996 0.31019 0.31714 0.31950 0.32104 0.32800 0.33012 0.33836 0.34157 0.34668 0.35869 0.36176 0.36803 0.37244 0.37448 0.37760 0.38613 0.39325 0.39682 0.39883 0.40218 0.40487 0.40628 0.40965 0.41703 0.42262 0.42416 0.42838 0.43180 0.43781 0.44219 0.44643 0.44887 0.45077 0.45568 0.46001 0.46272 0.47200 0.47664 0.47886 0.48346 0.48680 0.49308 0.49768 0.50176 0.51563 0.52816 0.53079 0.53616 0.53966 0.55086 0.55904 0.57224 0.57604 0.58129 0.59423 0.60591 0.61369 0.62369 0.62988 0.63385 0.63865 0.65256 0.65787 0.65887 0.66849 0.67726 0.67967 0.68316 0.69348 0.70458 0.71277 0.71578 0.73461 0.73918 0.74736 0.75490 0.76282 0.77258 0.78030 0.78181 0.79653 0.81221 0.82184 0.82581 0.83011 0.83346 0.84972 0.86496 0.87127 0.88303 0.89329 0.89601 0.89770 0.90594 0.91040 0.92217 0.93152 0.93268 0.93892 0.95434 0.96055 0.96388 0.96933 0.98290 0.98572 0.99053 1.00024 1.00399 1.00992 1.01481 1.02285 1.03839 1.04259 1.04940 1.06019 1.06367 1.06959 1.08035 1.08503 1.08733 1.09761 1.10508 1.11326 1.11427 1.13198 1.14197 1.14800 1.15256 1.15850 1.16460 1.17806 1.18161 1.19255 1.19759 1.19871 1.21260 1.22500 1.22730 1.23577 1.24255 1.24956 1.25625 1.26956 1.27600 1.28392 1.29570 1.29731 1.30072 1.31101 1.31523 1.31924 1.32788 1.33469 1.34252 1.35265 1.35630 1.36813 1.37698 1.37810 1.38860 1.39161 1.39419 1.40460 1.41383 1.41947 1.42508 1.42836 1.43305 1.44226 1.44662 1.45499 1.45659 1.46886 1.47120 1.47769 1.48390 1.49509 1.50312 1.50957 1.52255 1.53604 1.53948 1.55064 1.55880 1.56687 1.57202 1.58328 1.58621 1.59301 1.60620 1.61072 1.62255 1.62684 1.63744 1.64244 1.65799 1.66568 1.66951 1.67215 1.68523 1.69434 1.69832 1.71906 1.73156 1.74228 1.75817 1.76860 1.77692 1.78368 1.79471 1.79746 1.81090 1.82548 1.83790 1.85868 1.87196 1.88397 1.89521 1.91046 1.91935 1.94186 1.97360 1.99474 2.00073 2.00591 2.02434 2.03330 2.05361 2.06746 2.07276 2.08105 2.09391 2.11418 2.12102 2.13814 2.14344 2.15077 2.15682 2.17513 2.18068 2.19778 2.22419 2.23457 2.24094 2.27677 2.28067 2.29989 2.30687 2.32695 2.33200 2.35592 2.37204 2.37497 2.39549 2.41892 2.42137 2.42427 2.44326 2.46471 2.47250 2.49823 2.50975 2.52368 2.53791 2.54518 2.56088 2.56504 2.58167 2.60575 2.61920 2.62300 2.64027 2.65541 2.66966 2.68443 2.68691 2.69550 2.70010 2.71987 2.72969 2.73518 2.74193 2.75168 2.75842 2.76703 2.77128 2.77960 2.79015 2.80147 2.81001 2.81150 2.81621 2.82443 2.83557 2.83761 2.84095 2.85084 2.86064 2.86797 2.87670 2.88667 2.89286 2.90067 2.92218 2.92338 2.93039 2.94104 2.95274 2.95776 2.96923 2.97753 2.98080 2.98691 2.98932 3.00459 3.01863 3.02079 3.02753 3.02864 3.03409 3.04741 3.05391 3.05608 3.06032 3.07604 3.08233 3.08617 3.09353 3.09587 3.10511 3.11298 3.12341 3.13218 3.13654 3.14878 3.14947 3.15861 3.15921 3.17113 3.17686 3.17966 3.19500 3.20228 3.21245 3.21683 3.22618 3.23560 3.23998 3.24247 3.25436 3.25747 3.26726 3.28134 3.28822 3.29663 3.30522 3.30824 3.31496 3.31943 3.33020 3.33622 3.35233 3.35732 3.36994 3.37813 3.38978 3.39480 3.40890 3.41484 3.42014 3.42282 3.43725 3.44635 3.45104 3.45681 3.46757 3.46905 3.48498 3.48644 3.50047 3.50440 3.51141 3.51469 3.52016 3.52759 3.53349 3.54720 3.54943 3.56605 3.57507 3.57841 3.58105 3.58368 3.59435 3.60503 3.61343 3.61682 3.62535 3.63325 3.63536 3.64976 3.66080 3.66834 3.67286 3.67916 3.68307 3.68889 3.70316 3.71426 3.71780 3.72161 3.73514 3.74681 3.75606 3.76849 3.78994 3.80179 3.81889 3.83072 3.83305 3.85591 3.85718 3.87376 3.87409 3.87763 3.88051 3.88557 3.90156 3.90386 3.91159 3.92286 3.92939 3.93818 3.94494 3.95000 3.95401 3.95782 3.96407 3.97595 3.98705 3.98856 3.99381 4.00593 4.00778 4.02955 4.03096 4.04131 4.05233 4.05662 4.06128 4.07589 4.08666 4.09318 4.09664 4.11185 4.11374 4.13170 4.14170 4.15386 4.15841 4.17267 4.17507 4.18212 4.19980 4.21137 4.22126 4.22723 4.23319 4.24043 4.24310 4.24814 4.26579 4.27275 4.28495 4.29983 4.30615 4.31414 4.31773 4.32437 4.34217 4.35053 4.35425 4.36703 4.36997 4.37921 4.38621 4.39321 4.39613 4.39969 4.40959 4.41295 4.42652 4.43475 4.44004 4.45773 4.46108 4.47755 4.47825 4.49415 4.50335 4.50882 4.51593 4.53845 4.54318 4.55129 4.56394 4.57251 4.57785 4.58440 4.60915 4.63605 4.64381 4.64839 4.66267 4.67626 4.69324 4.69532 4.70187 4.71917 4.73356 4.74219 4.75543 4.75929 4.77317 4.79260 4.80048 4.81574 4.82291 4.83348 4.83608 4.85423 4.85901 4.86169 4.88177 4.88813 4.89502 4.90134 4.91661 4.92075 4.93221 4.93740 4.93838 4.95721 4.96911 4.97737 5.00308 5.00766 5.01939 5.03270 5.04309 5.06218 5.07180 5.07946 5.08867 5.10495 5.12789 5.13432 5.13781 5.15278 5.17420 5.19699 5.21075 5.22347 5.23199 5.23864 5.26732 5.28195 5.28944 5.30745 5.32405 5.34623 5.35127 5.37019 5.37943 5.38382 5.40045 5.40973 5.41690 5.42979 5.43524 5.45027 5.45038 5.46695 5.47300 5.47791 5.49537 5.50696 5.51404 5.53122 5.55634 5.56729 5.59163 5.60323 5.63539 5.65529 5.70468 5.71189 5.73631 5.75479 5.77555 5.79730 5.81438 5.82782 5.83741 5.86034 5.86721 5.89149 5.89899 5.91631 5.97623 6.00416 6.02214 6.08507 6.12340 6.20270 6.30336 6.31941 6.32926 6.48096 6.54881 6.72424 6.84406 6.92901 7.02605 7.22531 7.25019 22.79953 22.90586 23.10746 23.21356 23.28726 23.32168 23.32697 23.38918 23.45201 23.47448 23.52708 23.68347 23.77908 23.80966 24.19138 44.15213 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H H 0.190958 -0.513194 0.203161 0.213460 0.061447 0.147459 -0.318255 -0.394158 -0.229774 0.218434 -0.253107 0.248692 -0.229774 0.229019 0.230711 0.231878 -0.076258 -0.126662 -0.402264 0.145155 0.139828 0.136637 0.226179 0.109609 -0.287963 0.156947 0.237287 0.171426 -0.535946 -0.502229 0.129755 0.139087 0.146802 0.155652 -0.00000 1.4401 1.1804 -2.5726 3.1757 -96.2857 -87.1544 -95.7771 4.6571 0.8929 -0.9228 -3.2133 5.9180 -2.7047 4.6571 0.8929 -0.9228 766.1585 -354.0576 -29.9835 240.9896 -154.2929 11.2007 226.1074 -123.7835 0.8016 1.6095 -6151.6096 -1832.0837 -1883.7538 1018.7364 216.2403 803.5859 132.9294 278.3514 86.1505 -1283.3011 -1178.6657 -624.9963 29.4113 88.0366 254.8490 GINC-NODO02 AIMARA 2025-12-03T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 HF=-657.7828783 RMSD=9.935e-09 Dipole=0.5665596,0.4643901,-1.0121443 Quadrupole=-2.3890402,4.3998902,-2.01085,3.4624706,0.6638225,-0.6861133 PG=C01 [X(C15H18O1)] 0 -1.7365365098 1.2476489069 -3.3071687764 0 -2.9227458179 3.5913950016 -0.0395427099 0 -3.5375076342 4.0748826197 0.7252572959 0 -2.3224356646 4.2413815397 -0.6821405067 0 -2.9124863371 2.2602854656 -0.2079635487 0 -3.707493658 1.3444185565 0.658739308 0 -3.9939909102 1.6623839196 1.9957742566 0 -4.1980606991 0.1355797067 0.1424921463 0 -4.7647108516 0.8097287756 2.7824238687 0 -3.5884643501 2.5773419063 2.4325074078 0 -4.9700802401 -0.7188571086 0.9294796546 0 -3.9792254973 -0.1336084208 -0.8938037299 0 -5.2585046029 -0.3840922539 2.2521900837 0 -4.972267983 1.0736446918 3.822389154 0 -5.3478653432 -1.6521931431 0.5048722413 0 -5.8593646951 -1.0542830761 2.8716570309 0 -2.0711345523 1.6339485229 -1.2765364071 0 -2.4026043083 1.7154231922 -2.5745884879 0 -3.6197223925 2.3655217871 -3.1577499097 0 -4.3193109217 2.7264031213 -2.391336964 0 -3.3390614013 3.2229888672 -3.7924183118 0 -4.1549420403 1.6576720321 -3.8118507418 0 -0.818999929 0.925926933 -0.7681592132 0 -1.1440402132 0.2236524061 0.019603651 0 0.1116497828 1.9442860822 -0.0842297707 0 0.1674230667 2.8894507894 -0.6473670496 0 -0.1932095134 2.2414980425 1.3593963826 0 0.1603189462 3.2381706724 1.7206318663 0 -0.7122783223 1.4654640096 2.1251467106 0 -0.070028292 0.1249227825 -1.8284917451 0 0.3567776766 0.7762103736 -2.6081132375 0 0.7624530964 -0.4253290657 -1.364372235 0 -0.7264583759 -0.6096182178 -2.3188873201 0 1.1466585376 1.5527279321 -0.0600074531 Gaussian 16 3-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RM06 def2TZVPP SP #p M06/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 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:34nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHCHC3HO1CHHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;s25;/rC:-1.7365,1.2476,-3.3072;-2.9227,3.5914,-.0395;-3.5375,4.0749,.7253;-2.3224,4.2414,-.6821;-2.9125,2.2603,-.208;-3.7075,1.3444,.6587;-3.994,1.6624,1.9958;-4.1981,.1356,.1425;-4.7647,.8097,2.7824;-3.5885,2.5773,2.4325;-4.9701,-.7189,.9295;-3.9792,-.1336,-.8938;-5.2585,-.3841,2.2522;-4.9723,1.0736,3.8224;-5.3479,-1.6522,.5049;-5.8594,-1.0543,2.8717;-2.0711,1.6339,-1.2765;-2.4026,1.7154,-2.5746;-3.6197,2.3655,-3.1578;-4.3193,2.7264,-2.3913;-3.3391,3.223,-3.7924;-4.1549,1.6577,-3.8119;-.819,.9259,-.7682;-1.144,.2237,.0196;.1116,1.9443,-.0842;.1674,2.8895,-.6474;-.1932,2.2415,1.3594;.1603,3.2382,1.7206;-.7123,1.4655,2.1251;-.07,.1249,-1.8285;.3568,.7762,-2.6081;.7625,-.4253,-1.3644;-.7265,-.6096,-2.3189;1.1467,1.5527,-.06; chk=5_syn_H_final.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 34 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_syn_H_final.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 4.192567 0.000000 5.243778 1.093897 0.000000 4.024486 1.093520 1.866786 0.000000 3.466030 1.341761 2.134084 2.120789 0.000000 4.429725 2.480389 2.736559 3.479761 1.490645 0.000000 5.778348 3.001860 2.764551 4.076341 2.526578 1.403868 0.000000 4.381319 3.688119 4.036589 4.588638 2.507966 1.403018 2.409861 0.000000 6.815039 4.369668 4.049592 5.453820 3.804900 2.431797 1.392784 2.782950 0.000000 6.175889 2.753637 2.271547 3.751385 2.744004 2.163451 1.091941 3.402643 2.151849 0.000000 5.680857 4.869174 5.007386 5.849043 3.795097 2.434036 2.785685 1.394785 2.410841 3.877226 0.000000 3.572374 3.965042 4.530769 4.682979 2.709066 2.160739 3.402274 1.092822 3.875761 4.308862 2.156078 0.000000 6.780362 5.149010 5.017550 6.214966 4.306842 2.816464 2.419258 2.417732 1.396492 3.404650 1.394568 3.405374 0.000000 7.831400 5.045208 4.545128 6.111216 4.679162 3.417843 2.154104 3.875694 1.092822 2.471394 3.403233 4.968508 2.161586 0.000000 5.998536 5.802828 6.010438 6.730263 4.663335 3.419675 3.878426 2.156270 3.404170 4.969933 1.092762 2.477008 2.160830 4.310126 0.000000 7.776535 6.219416 6.025479 7.292695 5.399493 3.909133 3.409849 3.409405 2.163509 4.305641 2.162265 4.308278 1.092670 2.493774 2.494153 0.000000 2.093956 2.467183 3.480745 2.686106 1.497337 2.550841 3.795550 2.963539 4.940633 4.116951 4.336599 2.628983 5.165629 5.893179 4.970826 6.227743 0.000000 1.095049 3.196291 4.212367 3.157254 2.481485 3.506393 4.839787 3.619682 5.924307 5.217296 4.979573 2.954605 5.988483 6.923610 5.431250 7.020118 1.342181 0.000000 2.195075 3.422245 4.243397 3.366073 3.035210 3.951702 5.214719 4.024763 6.246371 5.594356 5.295499 3.391216 6.285971 7.226387 5.704675 7.284560 2.544069 1.498026 0.000000 3.113870 2.868718 3.484648 3.033813 2.638852 3.403993 4.526004 3.625929 5.535325 4.881171 4.829197 3.246218 5.667416 6.462844 5.349585 6.660665 2.736884 2.174724 1.098657 0.000000 2.589502 3.793826 4.601575 3.427022 3.735918 4.845366 6.030555 5.074790 7.147367 6.263287 6.363544 4.480906 7.296067 8.079130 6.802161 8.310047 3.234556 2.152398 1.103098 1.780594 0.000000 2.504298 4.414510 5.177787 4.452945 3.859384 4.503833 5.809857 4.237387 6.676472 6.337089 5.365869 3.428492 6.493015 7.700047 5.568875 7.411412 3.281865 2.145889 1.102433 1.785235 1.765292 0.000000 2.718814 3.472945 4.420011 3.641422 2.544998 3.248780 4.273437 3.587755 5.309310 4.543278 4.776899 3.335480 5.527012 6.192301 5.364507 6.524935 1.525642 2.528694 3.953052 4.257769 4.557779 4.574715 0.000000 3.530869 3.809066 4.588966 4.245375 2.706855 2.869827 3.754653 3.057761 4.591940 4.163793 4.044104 3.000037 4.720446 5.462508 4.628869 5.656997 2.128008 3.246413 4.562037 4.707307 5.324063 5.079565 1.104269 0.000000 3.780004 3.452900 4.302448 3.399841 3.043118 3.936712 4.611092 4.679362 5.769213 4.519466 5.826141 4.659218 6.302282 6.470387 6.564146 7.306278 2.506482 3.546229 4.852536 5.056467 5.224285 5.672840 1.539780 2.132632 0.000000 3.659935 3.226658 4.125028 2.833429 3.174077 4.371272 5.080281 5.221602 6.357252 4.867210 6.473042 5.137540 6.968802 7.049276 7.236891 8.016155 2.642590 3.420170 4.573729 4.816513 4.722079 5.496733 2.200692 3.044876 1.101622 0.000000 5.014621 3.351063 3.866233 3.563848 3.138700 3.694031 3.896959 4.685572 4.997359 3.576606 5.636224 5.005193 5.774774 5.501783 6.516250 6.727141 3.293002 4.542512 5.671065 5.597128 6.115628 6.540487 2.578533 2.602081 1.505102 2.139392 0.000000 5.730534 3.567670 3.919793 3.597752 3.757376 4.435526 4.451640 5.577819 5.592911 3.872575 6.527250 5.944745 6.539648 5.953655 7.465509 7.482420 4.066440 5.228408 6.232884 6.102235 6.529902 7.192205 3.535480 3.698942 2.221268 2.393549 1.117511 0.000000 5.532323 3.753882 4.092759 4.263706 3.303946 3.337112 3.290160 4.224949 4.157428 3.098901 4.932520 4.726948 4.909702 4.602354 5.816678 5.779178 3.666923 5.000719 6.096912 5.916019 6.708685 6.865626 2.945116 2.482303 2.406132 3.238587 1.207491 2.016816 0.000000 2.494845 4.832677 5.843563 4.830393 3.907103 4.572160 5.690894 4.574445 6.615856 6.045648 5.685849 4.027692 6.620525 7.540854 6.038070 7.549725 2.566367 2.920148 4.403128 5.014070 4.913410 4.792656 1.525409 2.139791 2.526963 3.015635 3.828537 4.726696 4.223836 0.000000 2.256745 5.027732 6.095741 4.784868 4.318713 5.245330 6.396114 5.359365 7.435634 6.649576 6.566978 4.750532 7.516665 8.356947 6.937635 8.486402 2.898891 2.915036 4.317472 5.071099 4.587868 4.752007 2.188675 3.076145 2.791859 2.888973 4.265054 4.983762 4.901194 1.101884 0.000000 3.580260 5.609807 6.565677 5.635616 4.696274 5.215881 6.186509 5.214591 7.019318 6.508672 6.181412 4.773893 7.023756 7.876322 6.506555 7.885937 3.503935 4.008121 5.496227 6.067322 6.002337 5.874506 2.163875 2.443621 2.770810 3.443243 3.929908 4.827116 4.233990 1.100550 1.776277 0.000000 2.333752 5.260000 6.254068 5.362675 4.179840 4.644469 5.869844 4.320386 6.659235 6.397151 5.345292 3.583007 6.440889 7.653467 5.515250 7.313426 2.815713 2.877615 4.233926 4.903354 4.866813 4.373105 2.184312 2.517390 3.495504 3.979509 4.684334 5.648856 4.904651 1.100427 1.782575 1.778179 0.000000 4.353153 4.551553 5.377668 4.432891 4.123007 4.911495 5.537557 5.533113 6.601193 5.448289 6.599521 5.460186 7.079805 7.262492 7.264258 8.029665 3.441036 4.352798 5.742389 6.057180 6.069790 6.495715 2.181323 2.649543 1.106864 1.758045 2.069869 2.642775 2.870219 2.578079 2.778441 2.400352 3.645113 0.000000 0.6785183 0.4340802 0.3536351 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= 840 840 840 840 840 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -657.355548822210 -657.377324642493 -0.021775820283 -657.376298522236 0.001026120258 -657.378089790794 -0.001791268558 -657.378105040764 -0.000015249970 -657.378112601105 -0.000007560342 -657.378112780634 -0.000000179528 -657.378112875549 -0.000000094915 -657.378112882744 -0.000000007195 -657.378112884186 -0.000000001442 -657.378112884293 -0.000000000106 -657.378112884314 -0.000000000021 -657.378112884 12 6.535951462759e+02 -3.680464367800e+03 1.293236232507e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525751616 LenY= 7525035054 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. PT4320.700S Wed Dec 3 17:51:58 2025 -10.24055 -10.24032 -10.24013 -10.23964 -10.23944 -10.23927 -10.23791 -10.23219 -10.22910 -10.22435 -10.22097 -1.06654 -0.87448 -0.84436 -0.79871 -0.77325 -0.75478 -0.73473 -0.72394 -0.68600 -0.63061 -0.61999 -0.61063 -0.57740 -0.55869 -0.53439 -0.50319 -0.49446 -0.47732 -0.46745 -0.46224 -0.45969 -0.44712 -0.43752 -0.43243 -0.42620 -0.41201 -0.40761 -0.39666 -0.39509 -0.38483 -0.37369 -0.37033 -0.35914 -0.35308 -0.34808 -0.34091 -0.32556 -0.30092 -0.26914 -0.26701 -0.25446 -0.24158 -0.03371 -0.01617 -0.00685 0.01515 0.03987 0.04704 0.06214 0.06306 0.06845 0.08102 0.08820 0.08945 0.09081 0.10390 0.10692 0.11010 0.11738 0.12012 0.12609 0.13242 0.13491 0.14268 0.14704 0.15479 0.16006 0.16297 0.17557 0.17837 0.18554 0.19446 0.20073 0.20641 0.21436 0.21787 0.22322 0.22733 0.22820 0.23483 0.23987 0.24691 0.25413 0.26412 0.26743 0.27202 0.27555 0.27852 0.29199 0.29885 0.30279 0.30960 0.31469 0.31777 0.32235 0.32520 0.32965 0.33368 0.34382 0.35271 0.35557 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4.45995 4.46750 4.48195 4.48513 4.49873 4.50755 4.51796 4.53113 4.54201 4.55726 4.56817 4.57640 4.58619 4.60443 4.61270 4.62667 4.63463 4.64032 4.65092 4.66015 4.66425 4.67235 4.69319 4.69447 4.70368 4.71079 4.72295 4.73203 4.73807 4.73848 4.74597 4.75812 4.77252 4.77758 4.80365 4.81055 4.82497 4.83864 4.84913 4.85765 4.86411 4.88073 4.89265 4.90509 4.92045 4.93247 4.94077 4.95234 4.97821 4.99128 5.00531 5.01934 5.03618 5.04167 5.07268 5.08546 5.08583 5.09809 5.11358 5.13036 5.14477 5.16250 5.17636 5.18388 5.19612 5.20618 5.21330 5.21717 5.23275 5.23688 5.24033 5.24704 5.25775 5.27606 5.27966 5.29473 5.29518 5.32190 5.34077 5.34747 5.37350 5.37846 5.41368 5.43739 5.48509 5.50205 5.51819 5.53567 5.56963 5.59154 5.59334 5.60725 5.62462 5.64581 5.64968 5.67372 5.67948 5.71585 5.77722 5.79131 5.80621 5.85234 5.88478 5.96133 6.04955 6.07882 6.18460 6.33856 6.48723 6.55729 6.64024 6.77404 6.89975 7.08319 7.11507 22.67667 22.78280 22.98322 23.08809 23.16037 23.19742 23.20060 23.26224 23.32038 23.34566 23.39793 23.55336 23.64790 23.67828 24.05523 43.93618 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H H 0.221007 -0.434915 0.202936 0.204219 -0.001370 0.116221 -0.306451 -0.355543 -0.245489 0.247985 -0.264924 0.284359 -0.242208 0.245984 0.247737 0.247541 -0.172119 -0.163400 -0.479933 0.179130 0.180096 0.174586 -0.075402 0.202108 -0.288830 0.198970 0.091832 0.200395 -0.411054 -0.541650 0.171582 0.179337 0.186777 0.200487 -0.00000 1.4908 1.3250 -2.6042 3.2802 -97.2603 -86.8386 -96.0547 4.8901 0.7534 -0.5371 -3.8757 6.5459 -2.6702 4.8901 0.7534 -0.5371 774.5268 -352.7336 -30.1277 241.3535 -157.5727 12.9579 225.5220 -123.8633 2.5477 1.6879 -6226.3870 -1833.3595 -1895.0274 1043.7300 208.5090 804.4850 140.0774 275.8662 87.9256 -1289.5071 -1177.2409 -628.4322 28.4654 87.3765 254.4712 GINC-NODO02 AIMARA 2025-12-03T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 HF=-657.3781129 RMSD=4.386e-09 Dipole=0.5865232,0.5212926,-1.0245724 Quadrupole=-2.8815032,4.8667284,-1.9852253,3.6356732,0.560113,-0.3993434 PG=C01 [X(C15H18O1)] 0 -1.7365365098 1.2476489069 -3.3071687764 0 -2.9227458179 3.5913950016 -0.0395427099 0 -3.5375076342 4.0748826197 0.7252572959 0 -2.3224356646 4.2413815397 -0.6821405067 0 -2.9124863371 2.2602854656 -0.2079635487 0 -3.707493658 1.3444185565 0.658739308 0 -3.9939909102 1.6623839196 1.9957742566 0 -4.1980606991 0.1355797067 0.1424921463 0 -4.7647108516 0.8097287756 2.7824238687 0 -3.5884643501 2.5773419063 2.4325074078 0 -4.9700802401 -0.7188571086 0.9294796546 0 -3.9792254973 -0.1336084208 -0.8938037299 0 -5.2585046029 -0.3840922539 2.2521900837 0 -4.972267983 1.0736446918 3.822389154 0 -5.3478653432 -1.6521931431 0.5048722413 0 -5.8593646951 -1.0542830761 2.8716570309 0 -2.0711345523 1.6339485229 -1.2765364071 0 -2.4026043083 1.7154231922 -2.5745884879 0 -3.6197223925 2.3655217871 -3.1577499097 0 -4.3193109217 2.7264031213 -2.391336964 0 -3.3390614013 3.2229888672 -3.7924183118 0 -4.1549420403 1.6576720321 -3.8118507418 0 -0.818999929 0.925926933 -0.7681592132 0 -1.1440402132 0.2236524061 0.019603651 0 0.1116497828 1.9442860822 -0.0842297707 0 0.1674230667 2.8894507894 -0.6473670496 0 -0.1932095134 2.2414980425 1.3593963826 0 0.1603189462 3.2381706724 1.7206318663 0 -0.7122783223 1.4654640096 2.1251467106 0 -0.070028292 0.1249227825 -1.8284917451 0 0.3567776766 0.7762103736 -2.6081132375 0 0.7624530964 -0.4253290657 -1.364372235 0 -0.7264583759 -0.6096182178 -2.3188873201 0 1.1466585376 1.5527279321 -0.0600074531 Gaussian 16 3-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RPBE1PBE 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 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:34nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHCHC3HO1CHHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;s25;/rC:-1.7365,1.2476,-3.3072;-2.9227,3.5914,-.0395;-3.5375,4.0749,.7253;-2.3224,4.2414,-.6821;-2.9125,2.2603,-.208;-3.7075,1.3444,.6587;-3.994,1.6624,1.9958;-4.1981,.1356,.1425;-4.7647,.8097,2.7824;-3.5885,2.5773,2.4325;-4.9701,-.7189,.9295;-3.9792,-.1336,-.8938;-5.2585,-.3841,2.2522;-4.9723,1.0736,3.8224;-5.3479,-1.6522,.5049;-5.8594,-1.0543,2.8717;-2.0711,1.6339,-1.2765;-2.4026,1.7154,-2.5746;-3.6197,2.3655,-3.1578;-4.3193,2.7264,-2.3913;-3.3391,3.223,-3.7924;-4.1549,1.6577,-3.8119;-.819,.9259,-.7682;-1.144,.2237,.0196;.1116,1.9443,-.0842;.1674,2.8895,-.6474;-.1932,2.2415,1.3594;.1603,3.2382,1.7206;-.7123,1.4655,2.1251;-.07,.1249,-1.8285;.3568,.7762,-2.6081;.7625,-.4253,-1.3644;-.7265,-.6096,-2.3189;1.1467,1.5527,-.06; chk=5_syn_H_final.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 34 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "5_syn_H_final.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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) -0.0385357600 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 4.192567 0.000000 5.243778 1.093897 0.000000 4.024486 1.093520 1.866786 0.000000 3.466030 1.341761 2.134084 2.120789 0.000000 4.429725 2.480389 2.736559 3.479761 1.490645 0.000000 5.778348 3.001860 2.764551 4.076341 2.526578 1.403868 0.000000 4.381319 3.688119 4.036589 4.588638 2.507966 1.403018 2.409861 0.000000 6.815039 4.369668 4.049592 5.453820 3.804900 2.431797 1.392784 2.782950 0.000000 6.175889 2.753637 2.271547 3.751385 2.744004 2.163451 1.091941 3.402643 2.151849 0.000000 5.680857 4.869174 5.007386 5.849043 3.795097 2.434036 2.785685 1.394785 2.410841 3.877226 0.000000 3.572374 3.965042 4.530769 4.682979 2.709066 2.160739 3.402274 1.092822 3.875761 4.308862 2.156078 0.000000 6.780362 5.149010 5.017550 6.214966 4.306842 2.816464 2.419258 2.417732 1.396492 3.404650 1.394568 3.405374 0.000000 7.831400 5.045208 4.545128 6.111216 4.679162 3.417843 2.154104 3.875694 1.092822 2.471394 3.403233 4.968508 2.161586 0.000000 5.998536 5.802828 6.010438 6.730263 4.663335 3.419675 3.878426 2.156270 3.404170 4.969933 1.092762 2.477008 2.160830 4.310126 0.000000 7.776535 6.219416 6.025479 7.292695 5.399493 3.909133 3.409849 3.409405 2.163509 4.305641 2.162265 4.308278 1.092670 2.493774 2.494153 0.000000 2.093956 2.467183 3.480745 2.686106 1.497337 2.550841 3.795550 2.963539 4.940633 4.116951 4.336599 2.628983 5.165629 5.893179 4.970826 6.227743 0.000000 1.095049 3.196291 4.212367 3.157254 2.481485 3.506393 4.839787 3.619682 5.924307 5.217296 4.979573 2.954605 5.988483 6.923610 5.431250 7.020118 1.342181 0.000000 2.195075 3.422245 4.243397 3.366073 3.035210 3.951702 5.214719 4.024763 6.246371 5.594356 5.295499 3.391216 6.285971 7.226387 5.704675 7.284560 2.544069 1.498026 0.000000 3.113870 2.868718 3.484648 3.033813 2.638852 3.403993 4.526004 3.625929 5.535325 4.881171 4.829197 3.246218 5.667416 6.462844 5.349585 6.660665 2.736884 2.174724 1.098657 0.000000 2.589502 3.793826 4.601575 3.427022 3.735918 4.845366 6.030555 5.074790 7.147367 6.263287 6.363544 4.480906 7.296067 8.079130 6.802161 8.310047 3.234556 2.152398 1.103098 1.780594 0.000000 2.504298 4.414510 5.177787 4.452945 3.859384 4.503833 5.809857 4.237387 6.676472 6.337089 5.365869 3.428492 6.493015 7.700047 5.568875 7.411412 3.281865 2.145889 1.102433 1.785235 1.765292 0.000000 2.718814 3.472945 4.420011 3.641422 2.544998 3.248780 4.273437 3.587755 5.309310 4.543278 4.776899 3.335480 5.527012 6.192301 5.364507 6.524935 1.525642 2.528694 3.953052 4.257769 4.557779 4.574715 0.000000 3.530869 3.809066 4.588966 4.245375 2.706855 2.869827 3.754653 3.057761 4.591940 4.163793 4.044104 3.000037 4.720446 5.462508 4.628869 5.656997 2.128008 3.246413 4.562037 4.707307 5.324063 5.079565 1.104269 0.000000 3.780004 3.452900 4.302448 3.399841 3.043118 3.936712 4.611092 4.679362 5.769213 4.519466 5.826141 4.659218 6.302282 6.470387 6.564146 7.306278 2.506482 3.546229 4.852536 5.056467 5.224285 5.672840 1.539780 2.132632 0.000000 3.659935 3.226658 4.125028 2.833429 3.174077 4.371272 5.080281 5.221602 6.357252 4.867210 6.473042 5.137540 6.968802 7.049276 7.236891 8.016155 2.642590 3.420170 4.573729 4.816513 4.722079 5.496733 2.200692 3.044876 1.101622 0.000000 5.014621 3.351063 3.866233 3.563848 3.138700 3.694031 3.896959 4.685572 4.997359 3.576606 5.636224 5.005193 5.774774 5.501783 6.516250 6.727141 3.293002 4.542512 5.671065 5.597128 6.115628 6.540487 2.578533 2.602081 1.505102 2.139392 0.000000 5.730534 3.567670 3.919793 3.597752 3.757376 4.435526 4.451640 5.577819 5.592911 3.872575 6.527250 5.944745 6.539648 5.953655 7.465509 7.482420 4.066440 5.228408 6.232884 6.102235 6.529902 7.192205 3.535480 3.698942 2.221268 2.393549 1.117511 0.000000 5.532323 3.753882 4.092759 4.263706 3.303946 3.337112 3.290160 4.224949 4.157428 3.098901 4.932520 4.726948 4.909702 4.602354 5.816678 5.779178 3.666923 5.000719 6.096912 5.916019 6.708685 6.865626 2.945116 2.482303 2.406132 3.238587 1.207491 2.016816 0.000000 2.494845 4.832677 5.843563 4.830393 3.907103 4.572160 5.690894 4.574445 6.615856 6.045648 5.685849 4.027692 6.620525 7.540854 6.038070 7.549725 2.566367 2.920148 4.403128 5.014070 4.913410 4.792656 1.525409 2.139791 2.526963 3.015635 3.828537 4.726696 4.223836 0.000000 2.256745 5.027732 6.095741 4.784868 4.318713 5.245330 6.396114 5.359365 7.435634 6.649576 6.566978 4.750532 7.516665 8.356947 6.937635 8.486402 2.898891 2.915036 4.317472 5.071099 4.587868 4.752007 2.188675 3.076145 2.791859 2.888973 4.265054 4.983762 4.901194 1.101884 0.000000 3.580260 5.609807 6.565677 5.635616 4.696274 5.215881 6.186509 5.214591 7.019318 6.508672 6.181412 4.773893 7.023756 7.876322 6.506555 7.885937 3.503935 4.008121 5.496227 6.067322 6.002337 5.874506 2.163875 2.443621 2.770810 3.443243 3.929908 4.827116 4.233990 1.100550 1.776277 0.000000 2.333752 5.260000 6.254068 5.362675 4.179840 4.644469 5.869844 4.320386 6.659235 6.397151 5.345292 3.583007 6.440889 7.653467 5.515250 7.313426 2.815713 2.877615 4.233926 4.903354 4.866813 4.373105 2.184312 2.517390 3.495504 3.979509 4.684334 5.648856 4.904651 1.100427 1.782575 1.778179 0.000000 4.353153 4.551553 5.377668 4.432891 4.123007 4.911495 5.537557 5.533113 6.601193 5.448289 6.599521 5.460186 7.079805 7.262492 7.264258 8.029665 3.441036 4.352798 5.742389 6.057180 6.069790 6.495715 2.181323 2.649543 1.106864 1.758045 2.069869 2.642775 2.870219 2.578079 2.778441 2.400352 3.645113 0.000000 0.6785183 0.4340802 0.3536351 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= 840 840 840 840 840 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -657.104455199135 -657.119197728476 -0.014742529341 -657.117969098952 0.001228629523 -657.119744465958 -0.001775367005 -657.119779853526 -0.000035387568 -657.119780788359 -0.000000934833 -657.119780887235 -0.000000098875 -657.119780904235 -0.000000017001 -657.119780905158 -0.000000000923 -657.119780905458 -0.000000000300 -657.119780905 10 6.533722827476e+02 -3.680126215819e+03 1.293417811793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525751616 LenY= 7525035054 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. PT3321.400S Wed Dec 3 17:55:34 2025 -10.22765 -10.22700 -10.22675 -10.22635 -10.22607 -10.22593 -10.22218 -10.21861 -10.21582 -10.20842 -10.20487 -1.07362 -0.88920 -0.85821 -0.81099 -0.78524 -0.76691 -0.74637 -0.73284 -0.69578 -0.63907 -0.62753 -0.61876 -0.58385 -0.56415 -0.53930 -0.50698 -0.49795 -0.47954 -0.46989 -0.46512 -0.46191 -0.45014 -0.43867 -0.43359 -0.42795 -0.41319 -0.40821 -0.39761 -0.39508 -0.38698 -0.37230 -0.36920 -0.35853 -0.35248 -0.34737 -0.33938 -0.32351 -0.30129 -0.26758 -0.26614 -0.25277 -0.24056 -0.03423 -0.01626 -0.00610 0.01563 0.04554 0.05411 0.07269 0.07498 0.07881 0.09249 0.10088 0.10335 0.10579 0.12028 0.12205 0.12863 0.12986 0.13830 0.13935 0.14238 0.15048 0.15746 0.15960 0.16667 0.17141 0.17626 0.18603 0.18965 0.19738 0.20531 0.21159 0.21894 0.22574 0.22708 0.23277 0.23779 0.24138 0.24665 0.25188 0.25920 0.27087 0.27542 0.28188 0.28711 0.28880 0.29467 0.30754 0.31504 0.32321 0.32543 0.33146 0.33302 0.33835 0.34402 0.34879 0.35188 0.36607 0.37280 0.37601 0.38395 0.39209 0.39333 0.40333 0.40730 0.41609 0.42139 0.42195 0.42875 0.43066 0.43517 0.43821 0.44179 0.44727 0.45106 0.45183 0.45753 0.45957 0.46527 0.46859 0.47338 0.47789 0.48101 0.48634 0.48767 0.49280 0.49647 0.50347 0.50598 0.51162 0.51788 0.51945 0.53008 0.53483 0.55118 0.55705 0.55809 0.56189 0.57418 0.57841 0.59522 0.59912 0.60391 0.61785 0.63093 0.63323 0.64675 0.65396 0.65686 0.65861 0.67571 0.67894 0.68488 0.69015 0.69680 0.70213 0.70802 0.71647 0.72922 0.73414 0.73821 0.75787 0.75867 0.77148 0.77613 0.78817 0.79576 0.80177 0.80542 0.81354 0.83128 0.84146 0.84534 0.84773 0.85507 0.86860 0.88385 0.89095 0.90037 0.90601 0.91562 0.91727 0.92505 0.92990 0.94238 0.94807 0.95462 0.95706 0.97044 0.97638 0.98075 0.98741 0.99343 1.00056 1.00820 1.01614 1.01964 1.02587 1.03104 1.03539 1.05253 1.05862 1.06279 1.07063 1.07448 1.08311 1.09794 1.09971 1.10408 1.11170 1.12153 1.13069 1.13366 1.14709 1.15816 1.16180 1.16662 1.17468 1.18178 1.18686 1.19607 1.20504 1.21032 1.21354 1.22463 1.23542 1.24079 1.24788 1.25159 1.26406 1.26652 1.27477 1.28888 1.28982 1.30826 1.31170 1.31985 1.32449 1.33026 1.33476 1.34204 1.35168 1.35862 1.36318 1.37128 1.38526 1.39015 1.39587 1.39981 1.40919 1.41361 1.42325 1.43217 1.43648 1.44415 1.44791 1.45266 1.46362 1.46927 1.47083 1.47982 1.48131 1.48618 1.49548 1.49986 1.50676 1.51671 1.52187 1.53881 1.54569 1.55322 1.55607 1.56760 1.56914 1.57567 1.58257 1.59066 1.59800 1.60951 1.61504 1.62500 1.62795 1.63923 1.64934 1.65603 1.66180 1.66794 1.67067 1.67909 1.69256 1.69866 1.71614 1.72516 1.73675 1.75061 1.76786 1.77211 1.78349 1.78578 1.79859 1.80646 1.81943 1.83260 1.84838 1.86905 1.87625 1.88729 1.89804 1.90904 1.93436 1.95983 1.97533 1.98613 1.99579 2.01265 2.02256 2.03647 2.05382 2.05638 2.06924 2.08010 2.10239 2.10515 2.12009 2.12566 2.13864 2.14464 2.16116 2.16953 2.18147 2.21595 2.22264 2.23147 2.26769 2.27444 2.28221 2.29334 2.32046 2.32166 2.34197 2.36065 2.36825 2.38880 2.41064 2.41460 2.42030 2.43913 2.45497 2.47504 2.50293 2.51791 2.52861 2.53574 2.55056 2.55724 2.57416 2.58699 2.61189 2.61643 2.62085 2.64165 2.66216 2.66278 2.66731 2.67770 2.68469 2.69668 2.70857 2.72110 2.72260 2.72665 2.73397 2.74798 2.75120 2.75884 2.77031 2.77894 2.79027 2.80220 2.80492 2.81488 2.81916 2.82790 2.83229 2.83936 2.84674 2.85382 2.85952 2.86375 2.87871 2.88222 2.89691 2.90960 2.91069 2.91494 2.92382 2.94376 2.94832 2.94877 2.96393 2.96831 2.97406 2.98376 2.98751 2.99457 3.00434 3.01283 3.02152 3.02515 3.03076 3.04254 3.04559 3.05298 3.05463 3.05936 3.06591 3.06866 3.07573 3.08051 3.08934 3.09813 3.10635 3.11064 3.11958 3.12240 3.13670 3.14385 3.14420 3.15377 3.16117 3.16991 3.17228 3.18564 3.19158 3.19415 3.19780 3.21294 3.22459 3.22953 3.23468 3.23856 3.25023 3.25624 3.26336 3.26753 3.27267 3.27752 3.29425 3.30435 3.31136 3.31412 3.31640 3.33354 3.34120 3.34811 3.35136 3.35521 3.36825 3.37099 3.37515 3.37808 3.39451 3.40743 3.41101 3.42056 3.42214 3.43271 3.43458 3.44242 3.44896 3.45704 3.46202 3.47290 3.48160 3.48757 3.48951 3.50394 3.50755 3.51871 3.52290 3.52937 3.53842 3.54333 3.55360 3.55834 3.56503 3.57916 3.58112 3.58347 3.60131 3.60611 3.61356 3.62113 3.62803 3.63257 3.64384 3.64752 3.65728 3.65904 3.66355 3.66732 3.68776 3.69827 3.70641 3.71682 3.73810 3.75568 3.76196 3.76876 3.77508 3.78464 3.78864 3.79053 3.79634 3.79760 3.80778 3.81336 3.82573 3.83268 3.84232 3.85000 3.86328 3.86738 3.86989 3.87661 3.88252 3.88353 3.88953 3.89755 3.90513 3.91567 3.91964 3.93323 3.94595 3.94980 3.96766 3.97201 3.98448 3.98827 3.99269 4.00487 4.01293 4.01667 4.02696 4.03439 4.05108 4.05641 4.06426 4.07550 4.08506 4.08707 4.10175 4.11434 4.11592 4.12188 4.12687 4.13548 4.14155 4.14454 4.15933 4.16733 4.17321 4.18107 4.19625 4.20581 4.21379 4.22079 4.22957 4.23629 4.24125 4.24720 4.25780 4.26468 4.27591 4.28243 4.28613 4.29257 4.29774 4.29927 4.30750 4.32010 4.32782 4.33124 4.35080 4.35887 4.36495 4.37220 4.38288 4.39600 4.40236 4.41560 4.42751 4.44055 4.44340 4.46243 4.47373 4.47735 4.48066 4.51249 4.53289 4.53537 4.55101 4.55670 4.56635 4.58137 4.59242 4.59939 4.62175 4.63026 4.65185 4.66625 4.67235 4.68146 4.69072 4.70098 4.71651 4.72410 4.74223 4.74758 4.74955 4.75354 4.76009 4.77015 4.78045 4.78961 4.79723 4.80535 4.81997 4.83335 4.83667 4.85769 4.86584 4.87150 4.88022 4.90119 4.91771 4.93803 4.94338 4.96151 4.97075 4.98219 4.99264 5.00868 5.01484 5.03225 5.03918 5.04054 5.05639 5.08135 5.11786 5.11895 5.13397 5.15384 5.18485 5.19051 5.19616 5.20768 5.23122 5.24183 5.25705 5.26923 5.27665 5.28503 5.29997 5.33538 5.34661 5.35447 5.35631 5.36059 5.37696 5.37996 5.38616 5.39512 5.41550 5.42869 5.44506 5.46592 5.47217 5.47539 5.48819 5.49438 5.51271 5.55055 5.55768 5.59225 5.60690 5.61278 5.63433 5.64432 5.66732 5.68065 5.69986 5.73091 5.73464 5.74217 5.75523 5.76895 5.78419 5.84892 5.86231 5.87705 5.95538 5.99921 6.07310 6.17277 6.20645 6.21175 6.38763 6.45286 6.60930 6.69488 6.79861 6.88830 7.08262 7.12647 22.77872 22.88388 23.08391 23.18808 23.26116 23.29898 23.30105 23.36261 23.42763 23.45077 23.50057 23.65682 23.75185 23.78013 24.15486 44.05700 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H H 0.103631 -0.240105 0.114130 0.120745 0.030446 0.054389 -0.190550 -0.194700 -0.159761 0.123407 -0.170383 0.144814 -0.148822 0.150563 0.151530 0.152880 -0.117927 -0.088905 -0.255137 0.087496 0.100252 0.098481 0.153264 0.056329 -0.116359 0.099392 0.124173 0.073089 -0.336703 -0.310865 0.088794 0.094779 0.095736 0.111897 -0.00000 1.5466 1.4607 -2.6655 3.4103 -97.6409 -85.6209 -95.5832 4.9347 0.6435 -0.4336 -4.6925 7.3274 -2.6349 4.9347 0.6435 -0.4336 776.3655 -347.6332 -29.3588 238.7754 -158.9143 13.3833 223.5378 -122.8855 3.1443 0.9049 -6238.3970 -1811.7629 -1890.1877 1054.0645 205.3260 795.9671 141.5416 266.8870 89.7573 -1280.8127 -1168.5048 -624.9226 29.2797 83.9972 253.5071 GINC-NODO02 AIMARA 2025-12-03T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 HF=-657.1197809 RMSD=9.732e-09 Dipole=0.6084945,0.5746748,-1.0486796 Quadrupole=-3.4887904,5.4477376,-1.9589472,3.6687953,0.4784106,-0.3223338 PG=C01 [X(C15H18O1)] 0 -1.7365365098 1.2476489069 -3.3071687764 0 -2.9227458179 3.5913950016 -0.0395427099 0 -3.5375076342 4.0748826197 0.7252572959 0 -2.3224356646 4.2413815397 -0.6821405067 0 -2.9124863371 2.2602854656 -0.2079635487 0 -3.707493658 1.3444185565 0.658739308 0 -3.9939909102 1.6623839196 1.9957742566 0 -4.1980606991 0.1355797067 0.1424921463 0 -4.7647108516 0.8097287756 2.7824238687 0 -3.5884643501 2.5773419063 2.4325074078 0 -4.9700802401 -0.7188571086 0.9294796546 0 -3.9792254973 -0.1336084208 -0.8938037299 0 -5.2585046029 -0.3840922539 2.2521900837 0 -4.972267983 1.0736446918 3.822389154 0 -5.3478653432 -1.6521931431 0.5048722413 0 -5.8593646951 -1.0542830761 2.8716570309 0 -2.0711345523 1.6339485229 -1.2765364071 0 -2.4026043083 1.7154231922 -2.5745884879 0 -3.6197223925 2.3655217871 -3.1577499097 0 -4.3193109217 2.7264031213 -2.391336964 0 -3.3390614013 3.2229888672 -3.7924183118 0 -4.1549420403 1.6576720321 -3.8118507418 0 -0.818999929 0.925926933 -0.7681592132 0 -1.1440402132 0.2236524061 0.019603651 0 0.1116497828 1.9442860822 -0.0842297707 0 0.1674230667 2.8894507894 -0.6473670496 0 -0.1932095134 2.2414980425 1.3593963826 0 0.1603189462 3.2381706724 1.7206318663 0 -0.7122783223 1.4654640096 2.1251467106 0 -0.070028292 0.1249227825 -1.8284917451 0 0.3567776766 0.7762103736 -2.6081132375 0 0.7624530964 -0.4253290657 -1.364372235 0 -0.7264583759 -0.6096182178 -2.3188873201 0 1.1466585376 1.5527279321 -0.0600074531