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:-3.1145,2.7743,-2.7756;-3.5386,3.5802,-.1395;-4.3271,3.9163,.5405;-3.0323,4.341,-.7396;-3.2028,2.2837,-.2356;-3.8459,1.2542,.6325;-4.0611,1.4887,1.9981;-4.2481,.0237,.0914;-4.6753,.5254,2.7978;-3.7249,2.4301,2.4395;-4.8638,-.9389,.8897;-4.0843,-.1752,-.971;-5.0798,-.6909,2.2463;-4.8305,.7233,3.8613;-5.1774,-1.8886,.4495;-5.5574,-1.4471,2.8739;-2.1628,1.8155,-1.1982;-2.2284,2.196,-2.4877;-1.266,1.9391,-3.6048;-.2957,1.5461,-3.2785;-1.6965,1.2299,-4.332;-1.0828,2.8753,-4.1562;-1.0453,.9499,-.5841;-1.3395,.7758,.4617;.2003,1.7708,-.5329;.1875,2.4045,-1.395;.5105,2.6058,.588;1.4435,3.2071,.5026;-.1825,2.6787,1.6032;-.8499,-.4144,-1.2498;-.52,-.3306,-2.2946;-.0933,-.9978,-.7029;-1.7913,-.983,-1.2349;1.0206,1.0937,-.6492; /usr/local/CompChem/Gaussian/g16/g16 Output=5_anti_H_final.log chk=5_anti_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 1.0966 1.094 1.0934 1.3427 1.4923 1.4925 1.4022 1.403 1.3945 1.0928 1.3939 1.0932 1.3954 1.0928 1.3958 1.0927 1.0927 1.3461 1.5411 1.4967 1.0966 1.1032 1.1018 1.1003 1.4927 1.5306 1.07 1.4317 1.07 1.1133 1.2313 1.0988 1.1009 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 117.4592 121.4257 121.1151 121.1118 121.5593 117.3243 121.1486 120.2821 118.5693 120.7053 119.357 119.9272 120.7578 119.4318 119.8075 120.2015 119.7068 120.0893 120.1473 119.7523 120.1004 119.6143 120.195 120.1897 119.6853 115.1184 125.1565 116.1021 114.4648 129.4321 114.1047 110.5737 109.5477 108.1219 107.8361 106.3322 105.8873 108.0529 114.8319 106.1146 107.844 113.4887 106.7397 121.8966 106.7397 106.7397 107.2409 106.7397 115.8794 123.9241 120.196 112.5739 110.1223 110.2167 107.8478 108.0179 107.9126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -3.0787 177.7167 176.899 -2.3055 -42.8867 137.1599 136.3504 -43.603 -50.0074 127.815 130.7591 -51.4185 179.3384 -1.8406 -0.7074 178.1135 -179.2449 0.13 0.8005 -179.8246 0.2557 179.6896 -178.5585 0.8753 -0.4414 179.5258 -179.814 0.1532 0.1187 179.7534 -179.313 0.3218 -0.0266 -179.6613 -179.9937 0.3716 -5.0942 175.3078 177.3175 -2.2805 6.0948 -107.2519 124.9604 -176.2192 70.4341 -57.3536 168.1145 -69.7511 47.1212 -12.2821 109.8522 -133.2754 -34.3619 88.4205 -148.7971 -147.557 -24.7746 98.0078 94.1923 -143.0253 -20.2429 64.1625 -175.4521 -56.5057 -178.073 -57.6876 61.2588 -60.826 59.5594 178.5058 -177.5209 2.7385 -54.7385 125.5209 59.6967 -120.0439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00181 0.00317 0.00332 0.00777 0.01046 0.01223 0.01723 0.01807 0.01958 0.02096 0.02105 0.02130 0.02140 0.02150 0.02154 0.02156 0.02159 0.02767 0.02961 0.03190 0.04039 0.04188 0.04696 0.05003 0.05235 0.05366 0.05555 0.05741 0.06384 0.07029 0.07470 0.09882 0.13672 0.15394 0.15889 0.15997 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16018 0.16040 0.16055 0.16084 0.16129 0.16237 0.18057 0.19951 0.21972 0.21994 0.22006 0.22179 0.22524 0.23546 0.24562 0.25020 0.26335 0.27045 0.29098 0.31106 0.32049 0.32501 0.32825 0.33302 0.33314 0.33461 0.33514 0.33589 0.33740 0.33792 0.33995 0.34067 0.34349 0.34423 0.34436 0.34495 0.34498 0.34498 0.34508 0.36173 0.37098 0.37753 0.38721 0.41403 0.41849 0.41897 0.45503 0.45845 0.46402 0.46600 0.56878 0.57349 0.90046 -4.84432978e-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 2.07269 2.06768 2.06627 2.53609 2.82128 2.82443 2.64984 2.65146 2.63586 2.06515 2.63419 2.06576 2.63678 2.06513 2.63802 2.06506 2.06485 2.54430 2.89553 2.83043 2.07150 2.08454 2.08370 2.08024 2.89759 2.89618 2.08241 2.83576 2.09210 2.11321 2.28042 2.07783 2.08158 2.07830 2.04928 2.11885 2.11503 2.10466 2.12956 2.04894 2.11324 2.10120 2.06873 2.10724 2.08229 2.09351 2.10799 2.08400 2.09111 2.09782 2.08936 2.09597 2.09716 2.09001 2.09602 2.08738 2.09802 2.09778 2.07118 2.02458 2.18741 2.03047 1.99104 2.26165 1.99521 1.92533 1.91633 1.88326 1.88358 1.85432 1.85741 1.95741 1.98477 1.84410 1.86079 1.94838 1.97234 2.01268 1.92683 1.88065 1.82712 1.82991 1.99513 2.18894 2.09861 1.96357 1.92353 1.93418 1.87822 1.88105 1.88032 -0.05018 3.09835 3.08522 -0.04943 -0.80537 2.33008 2.32960 -0.81814 -0.87036 2.26530 2.27796 -0.86956 3.12676 -0.03330 -0.00879 3.11433 -3.12414 0.00413 0.01146 3.13973 0.00248 3.13607 -3.12052 0.01307 -0.00782 3.13236 -3.13603 0.00415 0.00138 3.13845 -3.13218 0.00489 0.00127 -3.13580 -3.13890 0.00721 -0.04562 3.10255 3.10251 -0.03251 0.04897 -1.95946 2.09225 -3.09900 1.17575 -1.05572 3.05835 -1.09899 0.93889 -0.08969 2.03615 -2.20915 -0.93799 1.23609 -2.97754 -2.95451 -0.78044 1.28912 1.31266 -2.79644 -0.72689 1.16273 -3.02427 -0.94453 -3.07914 -0.98295 1.09679 -1.07339 1.02281 3.10254 -2.99842 0.17745 -0.77729 2.39859 1.16206 -1.94525 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -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 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -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 -0.00000 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 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-0.00004 0.00013 0.00016 -0.00005 0.00007 -0.00010 -0.00005 -0.00004 -0.00000 0.00002 -0.00001 0.00002 0.00002 -0.00006 0.00003 -0.00001 -0.00000 0.00008 0.00001 0.00000 -0.00007 -0.00018 -0.00021 -0.00011 -0.00015 0.00022 0.00048 0.00016 0.00041 0.00001 0.00003 0.00005 0.00007 -0.00000 0.00004 -0.00004 0.00001 -0.00003 -0.00002 -0.00005 -0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00013 0.00032 -0.00015 0.00004 -0.00004 0.00000 -0.00007 0.00024 0.00028 0.00020 -0.00070 -0.00074 -0.00074 -0.00088 -0.00092 -0.00092 0.00023 0.00018 0.00015 0.00020 0.00015 0.00011 0.00020 0.00016 0.00012 -0.00030 -0.00024 -0.00027 -0.00027 -0.00020 -0.00023 -0.00028 -0.00021 -0.00024 -0.00003 0.00005 0.00006 0.00014 -0.00006 0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -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 -0.00000 -0.00000 0.00000 0.00000 0.00001 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-0.00000 0.00001 0.00010 -0.00027 0.00022 -0.00015 -0.00055 -0.00048 -0.00020 -0.00013 0.00053 0.00068 0.00017 0.00033 0.00006 0.00010 -0.00001 0.00003 -0.00005 -0.00002 0.00002 0.00005 -0.00001 -0.00000 -0.00005 -0.00004 -0.00000 -0.00002 -0.00004 -0.00005 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00012 0.00027 -0.00005 0.00010 -0.00004 -0.00004 -0.00012 0.00012 0.00012 0.00004 -0.00082 -0.00086 -0.00086 -0.00096 -0.00101 -0.00101 0.00003 -0.00006 -0.00009 -0.00000 -0.00010 -0.00012 -0.00001 -0.00010 -0.00013 -0.00030 -0.00024 -0.00027 -0.00034 -0.00027 -0.00031 -0.00031 -0.00025 -0.00028 -0.00020 -0.00012 -0.00015 -0.00008 -0.00023 -0.00016 2.07268 2.06767 2.06627 2.53609 2.82132 2.82442 2.64983 2.65146 2.63587 2.06515 2.63419 2.06577 2.63677 2.06513 2.63803 2.06506 2.06485 2.54433 2.89554 2.83044 2.07151 2.08455 2.08369 2.08024 2.89755 2.89615 2.08238 2.83588 2.09207 2.11320 2.28043 2.07783 2.08158 2.07830 2.04930 2.11883 2.11504 2.10463 2.12962 2.04892 2.11325 2.10118 2.06875 2.10723 2.08229 2.09352 2.10798 2.08401 2.09112 2.09782 2.08936 2.09598 2.09716 2.09002 2.09601 2.08738 2.09802 2.09777 2.07114 2.02473 2.18730 2.03049 1.99106 2.26162 1.99521 1.92533 1.91634 1.88323 1.88360 1.85432 1.85744 1.95740 1.98467 1.84409 1.86075 1.94851 1.97247 2.01268 1.92688 1.88051 1.82713 1.82985 1.99511 2.18897 2.09860 1.96360 1.92353 1.93411 1.87826 1.88105 1.88032 -0.05008 3.09808 3.08544 -0.04958 -0.80592 2.32960 2.32940 -0.81827 -0.86983 2.26598 2.27814 -0.86924 3.12682 -0.03321 -0.00880 3.11435 -3.12419 0.00411 0.01148 3.13978 0.00247 3.13607 -3.12057 0.01303 -0.00782 3.13234 -3.13607 0.00409 0.00140 3.13846 -3.13216 0.00489 0.00125 -3.13581 -3.13890 0.00723 -0.04550 3.10282 3.10246 -0.03241 0.04893 -1.95951 2.09213 -3.09888 1.17587 -1.05568 3.05754 -1.09985 0.93804 -0.09065 2.03515 -2.21015 -0.93796 1.23602 -2.97763 -2.95452 -0.78053 1.28900 1.31265 -2.79655 -0.72702 1.16242 -3.02450 -0.94480 -3.07948 -0.98322 1.09648 -1.07370 1.02256 3.10226 -2.99862 0.17733 -0.77744 2.39851 1.16183 -1.94541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.001434 0.000411 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.259390e-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 1.0968 1.0942 1.0934 1.342 1.493 1.4946 1.4022 1.4031 1.3948 1.0928 1.394 1.0932 1.3953 1.0928 1.396 1.0928 1.0927 1.3464 1.5322 1.4978 1.0962 1.1031 1.1026 1.1008 1.5333 1.5326 1.102 1.5006 1.1071 1.1183 1.2067 1.0995 1.1015 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 117.4154 121.4014 121.1824 120.5882 122.0148 117.3959 121.0797 120.3901 118.5292 120.7361 119.3062 119.9493 120.7791 119.4046 119.8119 120.1965 119.7114 120.0905 120.1584 119.7485 120.093 119.5979 120.2078 120.1938 118.6699 116.0 125.3291 116.3374 114.0784 129.5832 114.317 110.3134 109.7978 107.9031 107.9214 106.2448 106.4216 112.1511 113.7191 105.6592 106.6153 111.6341 113.007 115.318 110.3991 107.7532 104.6864 104.8458 114.3126 125.4168 120.2416 112.5041 110.2103 110.8201 107.6143 107.7763 107.7343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2.8751 177.5225 176.7703 -2.8321 -46.1441 133.5036 133.4762 -46.8761 -49.868 129.7922 130.5176 -49.8223 179.1503 -1.9081 -0.5038 178.4378 -178.9999 0.2364 0.6567 179.893 0.142 179.6834 -178.7928 0.7486 -0.4479 179.4708 -179.6811 0.2376 0.0791 179.8199 -179.4606 0.2802 0.0726 -179.6683 -179.8458 0.4133 -2.6137 177.7629 177.7607 -1.8628 2.8056 -112.269 119.8771 -177.5598 67.3655 -60.4883 175.2308 -62.9675 53.7947 -5.1388 116.6629 -126.5749 -53.7429 70.8225 -170.6005 -169.2812 -44.7157 73.8612 75.2101 -160.2245 -41.6475 66.6193 -173.2777 -54.1175 -176.4219 -56.3189 62.8413 -61.5006 58.6024 177.7626 -171.7971 10.1672 -44.5353 137.429 66.5812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0275435068 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:-3.1145,2.7743,-2.7756;-3.5386,3.5802,-.1395;-4.3271,3.9163,.5405;-3.0323,4.341,-.7396;-3.2028,2.2837,-.2356;-3.8459,1.2542,.6325;-4.0611,1.4887,1.9981;-4.248,.0237,.0914;-4.6753,.5254,2.7978;-3.7249,2.4301,2.4395;-4.8638,-.9389,.8897;-4.0844,-.1752,-.971;-5.0798,-.6909,2.2463;-4.8305,.7233,3.8613;-5.1774,-1.8886,.4495;-5.5574,-1.4471,2.8738;-2.1628,1.8155,-1.1982;-2.2284,2.196,-2.4877;-1.266,1.9391,-3.6048;-.2957,1.5461,-3.2785;-1.6965,1.2299,-4.332;-1.0828,2.8753,-4.1562;-1.0453,.9499,-.5841;-1.3395,.7758,.4617;.2003,1.7708,-.5329;.1875,2.4045,-1.395;.5105,2.6058,.588;1.4435,3.2071,.5026;-.1825,2.6787,1.6032;-.8499,-.4144,-1.2498;-.52,-.3306,-2.2946;-.0933,-.9978,-.7029;-1.7913,-.983,-1.2349;1.0206,1.0937,-.6492; 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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:-3.0875,2.8265,-2.7263;-3.574,3.5662,-.1166;-4.3827,3.8752,.5525;-3.0761,4.3466,-.6985;-3.2011,2.2808,-.2158;-3.8412,1.2361,.6373;-4.0284,1.439,2.0121;-4.2763,.0275,.073;-4.6432,.4653,2.7992;-3.6712,2.3649,2.4697;-4.8936,-.945,.858;-4.1391,-.145,-.9977;-5.0786,-.7295,2.2248;-4.7759,.6388,3.87;-5.2338,-1.8767,.3993;-5.5575,-1.4936,2.8418;-2.1355,1.8358,-1.1647;-2.2094,2.2301,-2.45;-1.2658,1.9702,-3.5837;-.3473,1.4458,-3.2954;-1.7639,1.3755,-4.3679;-.9779,2.9241,-4.0561;-1.0293,.9587,-.5692;-1.2973,.7932,.4856;.3261,1.6752,-.5442;.6237,2.0683,-1.5297;.4423,2.7942,.4489;1.3795,3.397,.3557;-.3577,3.0447,1.3169;-.9245,-.4261,-1.2173;-.5973,-.3764,-2.2658;-.1982,-1.0482,-.6706;-1.8945,-.9438,-1.1924;1.1318,.9673,-.2694; 0.000000 2.755780 0.000000 3.678011 1.094167 0.000000 2.534363 1.093423 1.869358 0.000000 2.571645 1.342043 2.128019 2.125137 0.000000 3.796224 2.463561 2.695405 3.470609 1.492956 0.000000 5.026234 3.043511 2.862015 4.087618 2.521234 1.402237 0.000000 4.133220 3.612727 3.878954 4.548715 2.513362 1.403090 2.411282 0.000000 6.206985 4.388716 4.091834 5.454770 3.803406 2.431274 1.394838 2.785468 0.000000 5.249029 2.853356 2.542252 3.784033 2.727625 2.158868 1.092832 3.402095 2.159130 0.000000 5.507578 4.800218 4.856794 5.807526 3.797824 2.431766 2.786382 1.393952 2.412428 3.879074 0.000000 3.594927 3.856021 4.315638 4.625413 2.715871 2.160961 3.403048 1.093155 3.878607 4.306039 2.157133 0.000000 6.412690 5.118467 4.948106 6.190505 4.306173 2.813302 2.418739 2.418080 1.395323 3.408187 1.395982 3.407225 0.000000 7.151770 5.089939 4.651343 6.124435 4.676520 3.417687 2.156574 3.878243 1.092818 2.482083 3.404990 4.971393 2.161060 0.000000 6.041138 5.713650 5.816499 6.677586 4.668477 3.418377 3.879148 2.156146 3.404882 4.971841 1.092782 2.479653 2.161650 4.310766 0.000000 7.467762 6.187723 5.953560 7.266306 5.398842 3.905975 3.409784 3.409040 2.162190 4.310991 2.162633 4.309597 1.092674 2.492997 2.493452 0.000000 2.079929 2.482284 3.486754 2.721381 1.494624 2.552708 3.719237 3.063485 4.886660 3.980854 4.408133 2.822392 5.170220 5.809716 5.082121 6.232751 0.000000 1.096820 3.015233 4.055129 2.880676 2.444902 3.630712 4.883105 3.935570 6.049099 5.134015 5.313098 3.387290 6.232544 7.004353 5.842136 7.285482 1.346387 0.000000 2.187899 4.460451 5.518344 4.153161 3.896782 4.998895 6.263205 5.119459 7.376556 6.525778 6.433433 4.406520 7.454186 8.345752 6.812349 8.467839 2.574125 1.497797 0.000000 3.120648 5.001196 6.082129 4.754417 4.280813 5.264749 6.459131 5.366047 7.520665 6.717852 6.605760 4.710346 7.588779 8.462079 6.969017 8.570393 2.808859 2.190259 1.096193 0.000000 2.559676 5.113598 6.108730 4.900379 4.486121 5.420982 6.770294 5.277376 7.777311 7.167272 6.518476 4.394485 7.673471 8.802162 6.733725 8.637312 3.257382 2.146474 1.103091 1.778169 0.000000 2.495679 4.761466 5.808305 4.207071 4.483808 5.751181 6.952296 6.026530 8.153243 7.081860 7.379129 5.363407 8.343498 9.081326 7.810918 9.384549 3.299165 2.139624 1.102649 1.778017 1.764414 0.000000 3.518217 3.671389 4.583582 3.960270 2.567009 3.072355 3.986024 3.438406 4.964844 4.265177 4.538085 3.327566 5.201249 5.817698 5.162853 6.176844 1.532247 2.558611 3.188514 2.852166 3.891528 4.002978 0.000000 4.201807 3.638042 4.361510 4.146424 2.515805 2.586575 3.194690 3.103343 4.081045 3.470184 4.011636 3.340049 4.431809 4.855753 4.757198 5.378667 2.124441 3.393251 4.236252 3.952804 4.910552 5.026898 1.100813 0.000000 4.211864 4.355390 5.311842 4.328398 3.593873 4.353771 5.054938 4.927294 6.110334 5.053489 6.006461 4.843239 6.531501 6.825677 6.664716 7.491559 2.543743 3.220076 3.443835 2.841755 4.367968 3.948858 1.533337 2.115206 0.000000 3.972384 4.675596 5.715300 4.423797 4.049797 5.032304 5.880716 5.544709 7.003530 5.876184 6.724769 5.278834 7.378351 7.768928 7.320803 8.366892 2.792989 2.983256 2.792651 2.109102 3.773118 3.111280 2.210487 3.062335 1.101964 0.000000 4.747833 4.128665 4.945657 4.013089 3.738912 4.561936 4.926179 5.482805 6.067105 4.603107 6.528475 5.632103 6.786010 6.601469 7.350995 7.752996 3.188605 3.968990 4.456250 4.057277 5.484662 4.725273 2.563385 2.651760 1.500618 2.115330 0.000000 5.457004 4.978866 5.785402 4.676054 4.749195 5.657288 5.985256 6.589568 7.130128 5.571717 7.645787 6.695753 7.888499 7.605754 8.458697 8.844287 4.135795 4.702583 4.955074 4.485570 6.023356 5.024456 3.550095 3.736657 2.210014 2.427257 1.118265 0.000000 4.883325 3.559662 4.180249 3.625747 3.319268 3.983408 4.066396 5.099670 5.216881 3.573534 6.058299 5.461766 6.111890 5.641565 6.988428 7.068212 3.283371 4.275717 5.098563 4.881640 6.089424 5.410012 2.891326 2.577509 2.409764 3.165418 1.206747 2.016448 0.000000 4.187482 4.916272 5.795901 5.260925 3.676052 3.835314 4.851997 3.620075 5.545752 5.378473 4.508899 3.234291 5.403358 6.468965 4.825677 6.251430 2.566292 3.197825 3.385132 2.855886 3.725214 4.391532 1.532592 2.127312 2.536283 2.952426 3.874891 4.732800 4.334775 0.000000 4.083067 5.387365 6.352015 5.559459 4.247728 4.642339 5.776586 4.378130 6.536988 6.276049 5.342317 3.769045 6.353922 7.492628 5.554330 7.206919 2.910775 3.070295 2.773167 2.107865 2.974753 3.773992 2.201773 3.070544 2.832988 2.830079 4.301523 5.001907 4.959594 1.099539 0.000000 5.252317 5.744137 6.576130 6.114451 4.506262 4.494446 5.296551 4.282624 5.838496 5.794152 4.939100 4.056269 5.683583 6.664686 5.214238 6.423224 3.509271 4.237725 4.328618 3.623826 4.690018 5.277142 2.174539 2.436267 2.776255 3.335558 4.053057 4.827221 4.552736 1.101524 1.776333 0.000000 4.241507 4.931274 5.697181 5.443153 3.613686 3.448082 4.527700 2.866569 5.047150 5.245474 3.633047 2.390346 4.675639 6.036121 3.815023 5.476747 2.790159 3.428392 3.821640 3.539282 3.934446 4.899071 2.180953 2.487839 3.494361 3.940549 4.703943 5.653207 4.956486 1.099787 1.776765 1.777893 0.000000 5.224457 5.377868 6.288128 5.413817 4.527902 5.062097 5.661734 5.499808 6.558852 5.703011 6.421355 5.435968 6.904249 7.221025 7.003985 7.777051 3.497316 4.184860 4.211754 3.402014 5.034852 4.755879 2.181780 2.549705 1.107094 1.748880 2.080586 2.521002 3.008416 2.658674 2.963286 2.447855 3.696343 0.000000 0.7681244 0.3702987 0.3362000 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= 330 329 330 330 330 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= 330 329 329 330 330 MxSgAt= 34 MxSgA2= 34. 1 8.83477143e-01 -3.97153491e-01 -1.36162314e+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 0.000443683 0.001001291 -0.000096926 -0.000584950 0.000195761 0.000251031 0.000063640 0.000161816 0.000154067 -0.000010427 0.000005673 -0.000032646 -0.000621341 -0.000144533 -0.001674531 -0.000108840 0.000420113 0.000013060 -0.000101389 -0.000076751 -0.000048685 -0.000096065 -0.000024033 0.000051559 0.000007149 -0.000038504 0.000026801 0.000001220 0.000000786 -0.000003467 0.000003105 0.000061636 -0.000052156 0.000042854 0.000043140 0.000014831 -0.000028295 -0.000040319 0.000090445 -0.000013427 -0.000012206 0.000023664 -0.000014252 -0.000018525 -0.000003758 -0.000008510 -0.000009487 0.000006673 -0.002223587 -0.007583022 0.002579652 -0.002837675 0.000033250 0.001814323 -0.000280424 -0.000344386 -0.000736715 0.000033793 -0.000572276 -0.000537324 0.000390167 -0.000224935 -0.000127283 0.000123570 0.000075301 -0.000141419 -0.027573319 0.001433968 0.007798387 -0.001196644 -0.003606383 -0.000025633 0.000656372 -0.017408225 -0.025841244 0.011961749 0.014221760 -0.018479414 -0.023759992 0.018713947 0.061194857 0.000761515 0.000223236 0.000020742 0.020459690 0.001601771 -0.022137622 -0.001822222 0.001780637 0.000976990 0.000223789 -0.000120381 -0.000276395 0.000133416 -0.000224754 0.000239079 0.000158774 -0.000466434 -0.000418389 0.025816870 -0.009058931 -0.004622556 0.061194857 0.009358023 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -656.953601264495 -656.953605244023 -0.000003979529 -656.953605555752 -0.000000311729 -656.953605569261 -0.000000013508 -656.953605574265 -0.000000005004 -656.953605574979 -0.000000000714 -656.953605575100 -0.000000000122 -656.953605575137 -0.000000000036 -656.953605575130 0.000000000006 -656.953605575 9 6.494413275670e+02 -3.654021972929e+03 1.281934844398e+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) PT10817.500S Wed Dec 3 17:37:14 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 0.036109 -0.113105 0.059588 0.057188 -0.022615 0.001812 -0.056688 -0.044890 -0.043580 0.032925 -0.046745 0.038460 -0.042069 0.047387 0.046879 0.048241 -0.064674 -0.194195 -0.009675 0.055889 0.064133 0.056653 -0.109993 0.022269 0.064034 0.060291 0.133074 0.049064 -0.298450 -0.011045 0.038081 0.046882 0.038713 0.060053 -0.00000 -10.30151 -10.30109 -10.30100 -10.30086 -10.30076 -10.29919 -10.29572 -10.29465 -10.28776 -10.28762 -10.28199 -1.13374 -0.95859 -0.92511 -0.88092 -0.85321 -0.83697 -0.81603 -0.80295 -0.76703 -0.71000 -0.69820 -0.68835 -0.65386 -0.63058 -0.60485 -0.59653 -0.56562 -0.55757 -0.54042 -0.53611 -0.52742 -0.52352 -0.50728 -0.50314 -0.49366 -0.48782 -0.48273 -0.47974 -0.46721 -0.45785 -0.45234 -0.44500 -0.43610 -0.42181 -0.41872 -0.39658 -0.39076 -0.36970 -0.33456 -0.33288 -0.32549 -0.29750 0.03969 0.05694 0.06376 0.07326 0.13493 0.14197 0.15849 0.17349 0.17790 0.18104 0.19153 0.20375 0.20889 0.21510 0.21916 0.22270 0.23235 0.23297 0.23775 0.24356 0.24986 0.25270 0.26301 0.28673 0.29136 0.30439 0.32317 0.33614 0.35537 0.35882 0.37075 0.37210 0.37585 0.38759 0.40201 0.42328 0.42868 0.44581 0.46895 0.47896 0.48694 0.49838 0.50213 0.51214 0.53363 0.53484 0.54154 0.55274 0.56113 0.56370 0.57894 0.58255 0.58955 0.59804 0.60851 0.62505 0.62987 0.63771 0.65089 0.65843 0.66196 0.67085 0.67908 0.69442 0.69778 0.70697 0.71501 0.71889 0.73241 0.73588 0.73622 0.74518 0.74878 0.75433 0.75915 0.76475 0.76576 0.77238 0.77646 0.78008 0.78492 0.79490 0.79823 0.80656 0.81092 0.82023 0.82211 0.82855 0.83276 0.83886 0.84273 0.85112 0.85765 0.86121 0.88248 0.89043 0.89573 0.92376 0.92932 0.93905 0.97466 0.98152 0.99626 1.00926 1.03375 1.03917 1.07281 1.10049 1.11449 1.13285 1.15065 1.16236 1.18692 1.18767 1.21445 1.25653 1.26291 1.27145 1.28938 1.30339 1.32307 1.33487 1.34715 1.35826 1.36929 1.38094 1.38636 1.40814 1.44821 1.46169 1.48612 1.50370 1.51917 1.53674 1.58546 1.60089 1.63386 1.63929 1.64553 1.66362 1.69091 1.71281 1.72336 1.73494 1.75140 1.76918 1.77420 1.78698 1.79944 1.80753 1.81546 1.82196 1.82833 1.83472 1.84457 1.84820 1.85697 1.86059 1.87206 1.88362 1.89354 1.89426 1.90549 1.91709 1.92474 1.93137 1.93776 1.94248 1.95844 1.96854 1.98364 1.98620 1.99309 2.00196 2.01710 2.01850 2.03599 2.04132 2.05553 2.07253 2.08288 2.09335 2.09668 2.11869 2.12081 2.14801 2.15293 2.17047 2.20180 2.21070 2.22982 2.23830 2.25120 2.28520 2.29505 2.29986 2.30712 2.33119 2.34245 2.36250 2.37314 2.38595 2.40040 2.40435 2.41912 2.43174 2.43663 2.45128 2.47317 2.48112 2.52049 2.53061 2.54735 2.57970 2.59910 2.61437 2.62939 2.65232 2.66520 2.68102 2.68287 2.71413 2.71605 2.72939 2.74346 2.75127 2.79249 2.81216 2.81923 2.82181 2.83251 2.86086 2.89845 2.90909 2.94877 2.95455 2.96442 2.97803 2.99300 3.02345 3.02660 3.04835 3.06751 3.10627 3.12319 3.13924 3.14920 3.17457 3.23358 3.25183 3.27115 3.35008 3.42393 3.52164 3.70130 3.72772 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 0.036682 -0.113559 0.057400 0.054418 -0.013283 -0.008525 -0.053871 -0.042449 -0.043910 0.031984 -0.047928 0.039242 -0.042628 0.047332 0.046842 0.048147 -0.051847 -0.192604 -0.009534 0.056538 0.060145 0.057220 -0.078523 0.027436 -0.028946 0.065188 0.144081 0.042010 -0.263817 -0.014347 0.035395 0.042462 0.035794 0.077453 -0.00000 1.00389804e+00 -5.83050093e-01 -1.09157033e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5517 -1.4820 -2.7745 4.0503 -98.5494 -97.4858 -89.9636 9.6709 -1.2778 -8.3523 -3.2164 -2.1529 5.3693 9.6709 -1.2778 -8.3523 749.2985 -388.0089 10.9910 238.4238 -155.3264 23.9047 210.5046 -123.1059 -18.3444 4.8943 -5962.4215 -2223.0575 -1661.0063 828.8848 329.5403 648.3303 100.8809 345.5883 142.4183 -1236.8459 -1121.7357 -664.8725 51.9009 133.0675 197.5047 0 -656.9536056 3.832E-9 1.007E-5 -2.391346,-1.6006089,3.9919549,7.190061,-0.9499786,-6.2097195 C01 [X(C15H18O1)] 1.003898 -0.5830501 -1.0915703 0.000003723 0.000003004 0.000002409 -0.000004584 -0.000005362 -0.000001215 -0.000000731 -0.000001954 -0.000001102 -0.000000351 0.000000279 -0.000001602 0.000013868 0.000017775 -0.000006119 -0.000014566 -0.000006244 0.000011428 0.000007321 0.000002968 -0.000005327 -0.000000826 0.000002743 -0.000005051 -0.000002225 -0.000005744 0.000000073 -0.000002498 -0.000001388 -0.000000644 0.000002011 -0.000001159 -0.000002908 0.000002554 -0.000000048 -0.000001842 -0.000001255 0.000002992 0.000000241 -0.000000520 -0.000001029 -0.000000536 -0.000001792 0.000000108 -0.000000761 -0.000001468 -0.000000785 -0.000001924 -0.000010150 -0.000007371 0.000021547 -0.000003746 0.000010186 -0.000006304 0.000004981 -0.000003117 0.000001812 0.000001968 -0.000001553 0.000002024 0.000001819 -0.000000419 -0.000000930 -0.000000677 0.000000461 0.000000103 0.000035080 -0.000013992 -0.000008215 -0.000002437 -0.000005991 0.000001313 -0.000009569 -0.000046378 -0.000042643 0.000000894 0.000005773 0.000018873 0.000020239 0.000030315 -0.000000397 -0.000004213 -0.000004747 0.000005524 -0.000008429 0.000006030 0.000020383 -0.000006763 0.000006800 -0.000000602 -0.000002800 0.000001364 -0.000003662 -0.000001271 0.000002665 0.000001228 -0.000005822 0.000003041 0.000002210 -0.000007765 0.000010780 0.000002614 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:-3.0875,2.8265,-2.7263;-3.574,3.5662,-.1166;-4.3827,3.8752,.5525;-3.0761,4.3466,-.6985;-3.2011,2.2808,-.2158;-3.8412,1.2361,.6373;-4.0284,1.439,2.0121;-4.2763,.0275,.073;-4.6432,.4653,2.7992;-3.6712,2.3649,2.4697;-4.8936,-.945,.858;-4.1391,-.145,-.9977;-5.0786,-.7295,2.2248;-4.7759,.6388,3.87;-5.2338,-1.8767,.3993;-5.5575,-1.4936,2.8418;-2.1355,1.8358,-1.1647;-2.2094,2.2301,-2.45;-1.2658,1.9702,-3.5837;-.3473,1.4458,-3.2954;-1.7639,1.3755,-4.3679;-.9779,2.9241,-4.0561;-1.0293,.9587,-.5692;-1.2973,.7932,.4856;.3261,1.6752,-.5442;.6237,2.0683,-1.5297;.4423,2.7942,.4489;1.3795,3.397,.3557;-.3577,3.0447,1.3169;-.9245,-.4261,-1.2173;-.5973,-.3764,-2.2658;-.1982,-1.0482,-.6706;-1.8945,-.9438,-1.1924;1.1318,.9673,-.2694; 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:-3.0875,2.8265,-2.7263;-3.574,3.5662,-.1166;-4.3827,3.8752,.5525;-3.0761,4.3466,-.6985;-3.2011,2.2808,-.2158;-3.8412,1.2361,.6373;-4.0284,1.439,2.0121;-4.2763,.0275,.073;-4.6432,.4653,2.7992;-3.6712,2.3649,2.4697;-4.8936,-.945,.858;-4.1391,-.145,-.9977;-5.0786,-.7295,2.2248;-4.7759,.6388,3.87;-5.2338,-1.8767,.3993;-5.5575,-1.4936,2.8418;-2.1355,1.8358,-1.1647;-2.2094,2.2301,-2.45;-1.2658,1.9702,-3.5837;-.3473,1.4458,-3.2954;-1.7639,1.3755,-4.3679;-.9779,2.9241,-4.0561;-1.0293,.9587,-.5692;-1.2973,.7932,.4856;.3261,1.6752,-.5442;.6237,2.0683,-1.5297;.4423,2.7942,.4489;1.3795,3.397,.3557;-.3577,3.0447,1.3169;-.9245,-.4261,-1.2173;-.5973,-.3764,-2.2658;-.1982,-1.0482,-.6706;-1.8945,-.9438,-1.1924;1.1318,.9673,-.2694; 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_anti_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 1.0968 1.0942 1.0934 1.342 1.493 1.4946 1.4022 1.4031 1.3948 1.0928 1.394 1.0932 1.3953 1.0928 1.396 1.0928 1.0927 1.3464 1.5322 1.4978 1.0962 1.1031 1.1026 1.1008 1.5333 1.5326 1.102 1.5006 1.1071 1.1183 1.2067 1.0995 1.1015 1.0998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 117.4154 121.4014 121.1824 120.5882 122.0148 117.3959 121.0797 120.3901 118.5292 120.7361 119.3062 119.9493 120.7791 119.4046 119.8119 120.1965 119.7114 120.0905 120.1584 119.7485 120.093 119.5979 120.2078 120.1938 118.6699 116.0 125.3291 116.3374 114.0784 129.5832 114.317 110.3134 109.7978 107.9031 107.9214 106.2448 106.4216 112.1511 113.7191 105.6592 106.6153 111.6341 113.007 115.318 110.3991 107.7532 104.6864 104.8458 114.3126 125.4168 120.2416 112.5041 110.2103 110.8201 107.6143 107.7763 107.7343 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2.8751 177.5225 176.7703 -2.8321 -46.1441 133.5036 133.4762 -46.8761 -49.868 129.7922 130.5176 -49.8223 179.1503 -1.9081 -0.5038 178.4378 -178.9999 0.2364 0.6567 179.893 0.142 179.6834 -178.7928 0.7486 -0.4479 179.4708 -179.6811 0.2376 0.0791 179.8199 -179.4606 0.2802 0.0726 -179.6683 -179.8458 0.4133 -2.6137 177.7629 177.7607 -1.8628 2.8056 -112.269 119.8771 -177.5598 67.3655 -60.4883 175.2308 -62.9675 53.7947 -5.1388 116.6629 -126.5749 -53.7429 70.8225 -170.6005 -169.2812 -44.7157 73.8612 75.2101 -160.2245 -41.6475 66.6193 -173.2777 -54.1175 -176.4219 -56.3189 62.8413 -61.5006 58.6024 177.7626 -171.7971 10.1672 -44.5353 137.429 66.5812 -111.4546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00180 0.00203 0.00353 0.00577 0.00861 0.01269 0.01709 0.01838 0.01914 0.02204 0.02264 0.02435 0.02496 0.02632 0.02778 0.02831 0.03000 0.03086 0.03094 0.03303 0.03832 0.03871 0.03955 0.04225 0.04418 0.04672 0.05030 0.05297 0.05348 0.05610 0.06340 0.07670 0.10160 0.10683 0.11200 0.11439 0.11578 0.11675 0.11883 0.12070 0.12102 0.12413 0.12492 0.13771 0.13930 0.14142 0.14513 0.14742 0.17018 0.17565 0.18202 0.18418 0.19006 0.19250 0.19686 0.19885 0.20471 0.22200 0.22915 0.25669 0.28676 0.29460 0.29706 0.30103 0.31068 0.32584 0.32838 0.33179 0.33769 0.33892 0.34096 0.34270 0.34300 0.34401 0.34669 0.34998 0.35137 0.35651 0.36194 0.36221 0.36342 0.36356 0.36459 0.36556 0.36758 0.39057 0.42819 0.42873 0.43550 0.48695 0.48966 0.52391 0.62713 0.63683 0.91318 Angle between quadratic step and forces= 78.12 degrees. 1 2 0.00050856 0.00000016 0.00000013 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 2.07269 2.06768 2.06627 2.53609 2.82128 2.82443 2.64984 2.65146 2.63586 2.06515 2.63419 2.06576 2.63678 2.06513 2.63802 2.06506 2.06485 2.54430 2.89553 2.83043 2.07150 2.08454 2.08370 2.08024 2.89759 2.89618 2.08241 2.83576 2.09210 2.11321 2.28042 2.07783 2.08158 2.07830 2.04928 2.11885 2.11503 2.10466 2.12956 2.04894 2.11324 2.10120 2.06873 2.10724 2.08229 2.09351 2.10799 2.08400 2.09111 2.09782 2.08936 2.09597 2.09716 2.09001 2.09602 2.08738 2.09802 2.09778 2.07118 2.02458 2.18741 2.03047 1.99104 2.26165 1.99521 1.92533 1.91633 1.88326 1.88358 1.85432 1.85741 1.95741 1.98477 1.84410 1.86079 1.94838 1.97234 2.01268 1.92683 1.88065 1.82712 1.82991 1.99513 2.18894 2.09861 1.96357 1.92353 1.93418 1.87822 1.88105 1.88032 -0.05018 3.09835 3.08522 -0.04943 -0.80537 2.33008 2.32960 -0.81814 -0.87036 2.26530 2.27796 -0.86956 3.12676 -0.03330 -0.00879 3.11433 -3.12414 0.00413 0.01146 3.13973 0.00248 3.13607 -3.12052 0.01307 -0.00782 3.13236 -3.13603 0.00415 0.00138 3.13845 -3.13218 0.00489 0.00127 -3.13580 -3.13890 0.00721 -0.04562 3.10255 3.10251 -0.03251 0.04897 -1.95946 2.09225 -3.09900 1.17575 -1.05572 3.05835 -1.09899 0.93889 -0.08969 2.03615 -2.20915 -0.93799 1.23609 -2.97754 -2.95451 -0.78044 1.28912 1.31266 -2.79644 -0.72689 1.16273 -3.02427 -0.94453 -3.07914 -0.98295 1.09679 -1.07339 1.02281 3.10254 -2.99842 0.17745 -0.77729 2.39859 1.16206 -1.94525 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -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 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -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 -0.00000 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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00005 -0.00003 -0.00003 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00006 -0.00004 -0.00004 0.00014 -0.00004 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00006 0.00010 -0.00004 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00016 -0.00014 0.00002 0.00002 -0.00005 -0.00000 -0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00002 -0.00000 -0.00013 0.00000 -0.00005 0.00016 0.00013 0.00000 0.00005 -0.00017 0.00005 -0.00008 -0.00002 0.00003 -0.00002 0.00004 0.00001 -0.00009 0.00004 0.00000 0.00001 0.00007 -0.00021 0.00014 -0.00015 -0.00066 -0.00061 -0.00039 -0.00034 0.00057 0.00072 0.00030 0.00045 0.00005 0.00010 0.00001 0.00005 -0.00005 0.00000 -0.00000 0.00005 -0.00002 -0.00000 -0.00006 -0.00005 0.00000 -0.00001 -0.00005 -0.00006 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00010 0.00029 -0.00006 0.00012 -0.00004 -0.00006 -0.00016 0.00012 0.00010 -0.00001 -0.00100 -0.00104 -0.00105 -0.00118 -0.00122 -0.00123 0.00001 -0.00010 -0.00016 -0.00001 -0.00012 -0.00019 -0.00004 -0.00015 -0.00021 -0.00045 -0.00037 -0.00041 -0.00053 -0.00045 -0.00049 -0.00048 -0.00039 -0.00044 -0.00012 -0.00006 -0.00007 -0.00002 -0.00012 -0.00007 -0.00001 -0.00000 0.00000 -0.00001 0.00005 -0.00003 -0.00003 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00006 -0.00004 -0.00004 0.00014 -0.00004 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00006 0.00010 -0.00004 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00016 -0.00014 0.00002 0.00002 -0.00005 -0.00000 -0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00002 -0.00000 -0.00013 0.00000 -0.00005 0.00016 0.00013 0.00000 0.00005 -0.00017 0.00005 -0.00008 -0.00002 0.00003 -0.00002 0.00004 0.00001 -0.00009 0.00004 0.00000 0.00001 0.00007 -0.00021 0.00014 -0.00015 -0.00066 -0.00061 -0.00039 -0.00034 0.00057 0.00072 0.00030 0.00045 0.00005 0.00010 0.00001 0.00005 -0.00005 0.00000 -0.00000 0.00005 -0.00002 -0.00000 -0.00006 -0.00005 0.00000 -0.00001 -0.00005 -0.00006 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00010 0.00029 -0.00006 0.00012 -0.00004 -0.00006 -0.00016 0.00012 0.00010 -0.00001 -0.00100 -0.00104 -0.00105 -0.00118 -0.00122 -0.00123 0.00001 -0.00010 -0.00016 -0.00001 -0.00012 -0.00019 -0.00004 -0.00015 -0.00021 -0.00045 -0.00037 -0.00041 -0.00053 -0.00045 -0.00049 -0.00048 -0.00039 -0.00044 -0.00012 -0.00006 -0.00007 -0.00002 -0.00012 -0.00007 2.07268 2.06767 2.06627 2.53609 2.82133 2.82440 2.64982 2.65146 2.63588 2.06515 2.63418 2.06577 2.63677 2.06513 2.63803 2.06506 2.06486 2.54433 2.89556 2.83044 2.07151 2.08455 2.08369 2.08025 2.89752 2.89614 2.08237 2.83590 2.09207 2.11319 2.28044 2.07783 2.08158 2.07830 2.04930 2.11882 2.11505 2.10460 2.12966 2.04891 2.11324 2.10117 2.06875 2.10723 2.08229 2.09352 2.10798 2.08401 2.09113 2.09782 2.08936 2.09598 2.09716 2.09002 2.09601 2.08739 2.09802 2.09777 2.07116 2.02474 2.18727 2.03050 1.99107 2.26160 1.99521 1.92533 1.91635 1.88323 1.88361 1.85431 1.85743 1.95740 1.98465 1.84410 1.86074 1.94854 1.97248 2.01268 1.92687 1.88048 1.82717 1.82983 1.99511 2.18897 2.09860 1.96360 1.92354 1.93408 1.87827 1.88105 1.88033 -0.05011 3.09814 3.08536 -0.04958 -0.80603 2.32946 2.32921 -0.81848 -0.86979 2.26602 2.27826 -0.86912 3.12682 -0.03320 -0.00878 3.11438 -3.12418 0.00413 0.01146 3.13977 0.00246 3.13606 -3.12058 0.01302 -0.00782 3.13234 -3.13607 0.00409 0.00140 3.13846 -3.13217 0.00489 0.00126 -3.13581 -3.13889 0.00722 -0.04552 3.10283 3.10245 -0.03239 0.04892 -1.95952 2.09209 -3.09889 1.17585 -1.05573 3.05736 -1.10003 0.93785 -0.09087 2.03493 -2.21038 -0.93798 1.23598 -2.97771 -2.95453 -0.78056 1.28893 1.31263 -2.79659 -0.72709 1.16228 -3.02463 -0.94494 -3.07967 -0.98340 1.09630 -1.07386 1.02241 3.10211 -2.99854 0.17739 -0.77736 2.39857 1.16194 -1.94532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.001693 0.000509 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.173550e-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 1.0968 1.0942 1.0934 1.342 1.493 1.4946 1.4022 1.4031 1.3948 1.0928 1.394 1.0932 1.3953 1.0928 1.396 1.0928 1.0927 1.3464 1.5322 1.4978 1.0962 1.1031 1.1026 1.1008 1.5333 1.5326 1.102 1.5006 1.1071 1.1183 1.2067 1.0995 1.1015 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 117.4154 121.4014 121.1824 120.5882 122.0148 117.3959 121.0797 120.3901 118.5292 120.7361 119.3062 119.9493 120.7791 119.4046 119.8119 120.1965 119.7114 120.0905 120.1584 119.7485 120.093 119.5979 120.2078 120.1938 118.6699 116.0 125.3291 116.3374 114.0784 129.5832 114.317 110.3134 109.7978 107.9031 107.9214 106.2448 106.4216 112.1511 113.7191 105.6592 106.6153 111.6341 113.007 115.318 110.3991 107.7532 104.6864 104.8458 114.3126 125.4168 120.2416 112.5041 110.2103 110.8201 107.6143 107.7763 107.7343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2.8751 177.5225 176.7703 -2.8321 -46.1441 133.5036 133.4762 -46.8761 -49.868 129.7922 130.5176 -49.8223 179.1503 -1.9081 -0.5038 178.4378 -178.9999 0.2364 0.6567 179.893 0.142 179.6834 -178.7928 0.7486 -0.4479 179.4708 -179.6811 0.2376 0.0791 179.8199 -179.4606 0.2802 0.0726 -179.6683 -179.8458 0.4133 -2.6137 177.7629 177.7607 -1.8628 2.8056 -112.269 119.8771 -177.5598 67.3655 -60.4883 175.2308 -62.9675 53.7947 -5.1388 116.6629 -126.5749 -53.7429 70.8225 -170.6005 -169.2812 -44.7157 73.8612 75.2101 -160.2245 -41.6475 66.6193 -173.2777 -54.1175 -176.4219 -56.3189 62.8413 -61.5006 58.6024 177.7626 -171.7971 10.1672 -44.5353 137.429 66.5812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 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 -0.0276615758 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 2.755780 0.000000 3.678011 1.094167 0.000000 2.534363 1.093423 1.869358 0.000000 2.571645 1.342043 2.128019 2.125137 0.000000 3.796224 2.463561 2.695405 3.470609 1.492956 0.000000 5.026234 3.043511 2.862015 4.087618 2.521234 1.402237 0.000000 4.133220 3.612727 3.878954 4.548715 2.513362 1.403090 2.411282 0.000000 6.206985 4.388716 4.091834 5.454770 3.803406 2.431274 1.394838 2.785468 0.000000 5.249029 2.853356 2.542252 3.784033 2.727625 2.158868 1.092832 3.402095 2.159130 0.000000 5.507578 4.800218 4.856794 5.807526 3.797824 2.431766 2.786382 1.393952 2.412428 3.879074 0.000000 3.594927 3.856021 4.315638 4.625413 2.715871 2.160961 3.403048 1.093155 3.878607 4.306039 2.157133 0.000000 6.412690 5.118467 4.948106 6.190505 4.306173 2.813302 2.418739 2.418080 1.395323 3.408187 1.395982 3.407225 0.000000 7.151770 5.089939 4.651343 6.124435 4.676520 3.417687 2.156574 3.878243 1.092818 2.482083 3.404990 4.971393 2.161060 0.000000 6.041138 5.713650 5.816499 6.677586 4.668477 3.418377 3.879148 2.156146 3.404882 4.971841 1.092782 2.479653 2.161650 4.310766 0.000000 7.467762 6.187723 5.953560 7.266306 5.398842 3.905975 3.409784 3.409040 2.162190 4.310991 2.162633 4.309597 1.092674 2.492997 2.493452 0.000000 2.079929 2.482284 3.486754 2.721381 1.494624 2.552708 3.719237 3.063485 4.886660 3.980854 4.408133 2.822392 5.170220 5.809716 5.082121 6.232751 0.000000 1.096820 3.015233 4.055129 2.880676 2.444902 3.630712 4.883105 3.935570 6.049099 5.134015 5.313098 3.387290 6.232544 7.004353 5.842136 7.285482 1.346387 0.000000 2.187899 4.460451 5.518344 4.153161 3.896782 4.998895 6.263205 5.119459 7.376556 6.525778 6.433433 4.406520 7.454186 8.345752 6.812349 8.467839 2.574125 1.497797 0.000000 3.120648 5.001196 6.082129 4.754417 4.280813 5.264749 6.459131 5.366047 7.520665 6.717852 6.605760 4.710346 7.588779 8.462079 6.969017 8.570393 2.808859 2.190259 1.096193 0.000000 2.559676 5.113598 6.108730 4.900379 4.486121 5.420982 6.770294 5.277376 7.777311 7.167272 6.518476 4.394485 7.673471 8.802162 6.733725 8.637312 3.257382 2.146474 1.103091 1.778169 0.000000 2.495679 4.761466 5.808305 4.207071 4.483808 5.751181 6.952296 6.026530 8.153243 7.081860 7.379129 5.363407 8.343498 9.081326 7.810918 9.384549 3.299165 2.139624 1.102649 1.778017 1.764414 0.000000 3.518217 3.671389 4.583582 3.960270 2.567009 3.072355 3.986024 3.438406 4.964844 4.265177 4.538085 3.327566 5.201249 5.817698 5.162853 6.176844 1.532247 2.558611 3.188514 2.852166 3.891528 4.002978 0.000000 4.201807 3.638042 4.361510 4.146424 2.515805 2.586575 3.194690 3.103343 4.081045 3.470184 4.011636 3.340049 4.431809 4.855753 4.757198 5.378667 2.124441 3.393251 4.236252 3.952804 4.910552 5.026898 1.100813 0.000000 4.211864 4.355390 5.311842 4.328398 3.593873 4.353771 5.054938 4.927294 6.110334 5.053489 6.006461 4.843239 6.531501 6.825677 6.664716 7.491559 2.543743 3.220076 3.443835 2.841755 4.367968 3.948858 1.533337 2.115206 0.000000 3.972384 4.675596 5.715300 4.423797 4.049797 5.032304 5.880716 5.544709 7.003530 5.876184 6.724769 5.278834 7.378351 7.768928 7.320803 8.366892 2.792989 2.983256 2.792651 2.109102 3.773118 3.111280 2.210487 3.062335 1.101964 0.000000 4.747833 4.128665 4.945657 4.013089 3.738912 4.561936 4.926179 5.482805 6.067105 4.603107 6.528475 5.632103 6.786010 6.601469 7.350995 7.752996 3.188605 3.968990 4.456250 4.057277 5.484662 4.725273 2.563385 2.651760 1.500618 2.115330 0.000000 5.457004 4.978866 5.785402 4.676054 4.749195 5.657288 5.985256 6.589568 7.130128 5.571717 7.645787 6.695753 7.888499 7.605754 8.458697 8.844287 4.135795 4.702583 4.955074 4.485570 6.023356 5.024456 3.550095 3.736657 2.210014 2.427257 1.118265 0.000000 4.883325 3.559662 4.180249 3.625747 3.319268 3.983408 4.066396 5.099670 5.216881 3.573534 6.058299 5.461766 6.111890 5.641565 6.988428 7.068212 3.283371 4.275717 5.098563 4.881640 6.089424 5.410012 2.891326 2.577509 2.409764 3.165418 1.206747 2.016448 0.000000 4.187482 4.916272 5.795901 5.260925 3.676052 3.835314 4.851997 3.620075 5.545752 5.378473 4.508899 3.234291 5.403358 6.468965 4.825677 6.251430 2.566292 3.197825 3.385132 2.855886 3.725214 4.391532 1.532592 2.127312 2.536283 2.952426 3.874891 4.732800 4.334775 0.000000 4.083067 5.387365 6.352015 5.559459 4.247728 4.642339 5.776586 4.378130 6.536988 6.276049 5.342317 3.769045 6.353922 7.492628 5.554330 7.206919 2.910775 3.070295 2.773167 2.107865 2.974753 3.773992 2.201773 3.070544 2.832988 2.830079 4.301523 5.001907 4.959594 1.099539 0.000000 5.252317 5.744137 6.576130 6.114451 4.506262 4.494446 5.296551 4.282624 5.838496 5.794152 4.939100 4.056269 5.683583 6.664686 5.214238 6.423224 3.509271 4.237725 4.328618 3.623826 4.690018 5.277142 2.174539 2.436267 2.776255 3.335558 4.053057 4.827221 4.552736 1.101524 1.776333 0.000000 4.241507 4.931274 5.697181 5.443153 3.613686 3.448082 4.527700 2.866569 5.047150 5.245474 3.633047 2.390346 4.675639 6.036121 3.815023 5.476747 2.790159 3.428392 3.821640 3.539282 3.934446 4.899071 2.180953 2.487839 3.494361 3.940549 4.703943 5.653207 4.956486 1.099787 1.776765 1.777893 0.000000 5.224457 5.377868 6.288128 5.413817 4.527902 5.062097 5.661734 5.499808 6.558852 5.703011 6.421355 5.435968 6.904249 7.221025 7.003985 7.777051 3.497316 4.184860 4.211754 3.402014 5.034852 4.755879 2.181780 2.549705 1.107094 1.748880 2.080586 2.521002 3.008416 2.658674 2.963286 2.447855 3.696343 0.000000 0.7681244 0.3702987 0.3362000 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= 330 329 329 330 330 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -656.953605575140 -656.953605575 1 6.494413278459e+02 -3.654021977620e+03 1.281934848809e+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= 8.46D+01 3.67D+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= 6.24D+00 3.62D-01. 102 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.34D-01 6.66D-02. 102 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.58D-03 7.16D-03. 102 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.29D-05 3.82D-04. 102 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 8.05D-08 2.36D-05. 86 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 4.25D-10 1.35D-06. 21 vectors produced by pass 7 Test12= 1.48D-14 1.00D-09 XBig12= 1.81D-12 8.00D-08. 3 vectors produced by pass 8 Test12= 1.48D-14 1.00D-09 XBig12= 7.13D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 722 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.617 19.512 244.620 -33.067 -6.241 255.281 145.326 11.473 187.404 -21.689 -0.187 198.866 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT2945.800S Wed Dec 3 17:40:30 2025 -10.30151 -10.30109 -10.30100 -10.30086 -10.30076 -10.29919 -10.29572 -10.29465 -10.28776 -10.28762 -10.28199 -1.13374 -0.95859 -0.92511 -0.88092 -0.85321 -0.83697 -0.81603 -0.80295 -0.76703 -0.71000 -0.69820 -0.68835 -0.65386 -0.63058 -0.60485 -0.59653 -0.56562 -0.55757 -0.54042 -0.53611 -0.52742 -0.52352 -0.50728 -0.50314 -0.49366 -0.48782 -0.48273 -0.47974 -0.46721 -0.45785 -0.45234 -0.44500 -0.43610 -0.42181 -0.41872 -0.39658 -0.39076 -0.36970 -0.33456 -0.33288 -0.32549 -0.29750 0.03969 0.05694 0.06376 0.07326 0.13493 0.14197 0.15849 0.17349 0.17790 0.18104 0.19153 0.20375 0.20889 0.21510 0.21916 0.22270 0.23235 0.23297 0.23775 0.24356 0.24986 0.25270 0.26301 0.28673 0.29136 0.30439 0.32317 0.33614 0.35537 0.35882 0.37075 0.37210 0.37585 0.38759 0.40201 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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:-3.0875,2.8265,-2.7263;-3.574,3.5662,-.1166;-4.3827,3.8752,.5525;-3.0761,4.3466,-.6985;-3.2011,2.2808,-.2158;-3.8412,1.2361,.6373;-4.0284,1.439,2.0121;-4.2763,.0275,.073;-4.6432,.4653,2.7992;-3.6712,2.3649,2.4697;-4.8936,-.945,.858;-4.1391,-.145,-.9977;-5.0786,-.7295,2.2248;-4.7759,.6388,3.87;-5.2338,-1.8767,.3993;-5.5575,-1.4936,2.8418;-2.1355,1.8358,-1.1647;-2.2094,2.2301,-2.45;-1.2658,1.9702,-3.5837;-.3473,1.4458,-3.2954;-1.7639,1.3755,-4.3679;-.9779,2.9241,-4.0561;-1.0293,.9587,-.5692;-1.2973,.7932,.4856;.3261,1.6752,-.5442;.6237,2.0683,-1.5297;.4423,2.7942,.4489;1.3795,3.397,.3557;-.3577,3.0447,1.3169;-.9245,-.4261,-1.2173;-.5973,-.3764,-2.2658;-.1982,-1.0482,-.6706;-1.8945,-.9438,-1.1924;1.1318,.9673,-.2694; Gaussian 16 3-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD def2TZVPP SP #pwB97xD/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:-3.0875,2.8265,-2.7263;-3.574,3.5662,-.1166;-4.3827,3.8752,.5525;-3.0761,4.3466,-.6985;-3.2011,2.2808,-.2158;-3.8412,1.2361,.6373;-4.0284,1.439,2.0121;-4.2763,.0275,.073;-4.6432,.4653,2.7992;-3.6712,2.3649,2.4697;-4.8936,-.945,.858;-4.1391,-.145,-.9977;-5.0786,-.7295,2.2248;-4.7759,.6388,3.87;-5.2338,-1.8767,.3993;-5.5575,-1.4936,2.8418;-2.1355,1.8358,-1.1647;-2.2094,2.2301,-2.45;-1.2658,1.9702,-3.5837;-.3473,1.4458,-3.2954;-1.7639,1.3755,-4.3679;-.9779,2.9241,-4.0561;-1.0293,.9587,-.5692;-1.2973,.7932,.4856;.3261,1.6752,-.5442;.6237,2.0683,-1.5297;.4423,2.7942,.4489;1.3795,3.397,.3557;-.3577,3.0447,1.3169;-.9245,-.4261,-1.2173;-.5973,-.3764,-2.2658;-.1982,-1.0482,-.6706;-1.8945,-.9438,-1.1924;1.1318,.9673,-.2694; chk=5_anti_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_anti_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 -0.0276615758 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.755780 0.000000 3.678011 1.094167 0.000000 2.534363 1.093423 1.869358 0.000000 2.571645 1.342043 2.128019 2.125137 0.000000 3.796224 2.463561 2.695405 3.470609 1.492956 0.000000 5.026234 3.043511 2.862015 4.087618 2.521234 1.402237 0.000000 4.133220 3.612727 3.878954 4.548715 2.513362 1.403090 2.411282 0.000000 6.206985 4.388716 4.091834 5.454770 3.803406 2.431274 1.394838 2.785468 0.000000 5.249029 2.853356 2.542252 3.784033 2.727625 2.158868 1.092832 3.402095 2.159130 0.000000 5.507578 4.800218 4.856794 5.807526 3.797824 2.431766 2.786382 1.393952 2.412428 3.879074 0.000000 3.594927 3.856021 4.315638 4.625413 2.715871 2.160961 3.403048 1.093155 3.878607 4.306039 2.157133 0.000000 6.412690 5.118467 4.948106 6.190505 4.306173 2.813302 2.418739 2.418080 1.395323 3.408187 1.395982 3.407225 0.000000 7.151770 5.089939 4.651343 6.124435 4.676520 3.417687 2.156574 3.878243 1.092818 2.482083 3.404990 4.971393 2.161060 0.000000 6.041138 5.713650 5.816499 6.677586 4.668477 3.418377 3.879148 2.156146 3.404882 4.971841 1.092782 2.479653 2.161650 4.310766 0.000000 7.467762 6.187723 5.953560 7.266306 5.398842 3.905975 3.409784 3.409040 2.162190 4.310991 2.162633 4.309597 1.092674 2.492997 2.493452 0.000000 2.079929 2.482284 3.486754 2.721381 1.494624 2.552708 3.719237 3.063485 4.886660 3.980854 4.408133 2.822392 5.170220 5.809716 5.082121 6.232751 0.000000 1.096820 3.015233 4.055129 2.880676 2.444902 3.630712 4.883105 3.935570 6.049099 5.134015 5.313098 3.387290 6.232544 7.004353 5.842136 7.285482 1.346387 0.000000 2.187899 4.460451 5.518344 4.153161 3.896782 4.998895 6.263205 5.119459 7.376556 6.525778 6.433433 4.406520 7.454186 8.345752 6.812349 8.467839 2.574125 1.497797 0.000000 3.120648 5.001196 6.082129 4.754417 4.280813 5.264749 6.459131 5.366047 7.520665 6.717852 6.605760 4.710346 7.588779 8.462079 6.969017 8.570393 2.808859 2.190259 1.096193 0.000000 2.559676 5.113598 6.108730 4.900379 4.486121 5.420982 6.770294 5.277376 7.777311 7.167272 6.518476 4.394485 7.673471 8.802162 6.733725 8.637312 3.257382 2.146474 1.103091 1.778169 0.000000 2.495679 4.761466 5.808305 4.207071 4.483808 5.751181 6.952296 6.026530 8.153243 7.081860 7.379129 5.363407 8.343498 9.081326 7.810918 9.384549 3.299165 2.139624 1.102649 1.778017 1.764414 0.000000 3.518217 3.671389 4.583582 3.960270 2.567009 3.072355 3.986024 3.438406 4.964844 4.265177 4.538085 3.327566 5.201249 5.817698 5.162853 6.176844 1.532247 2.558611 3.188514 2.852166 3.891528 4.002978 0.000000 4.201807 3.638042 4.361510 4.146424 2.515805 2.586575 3.194690 3.103343 4.081045 3.470184 4.011636 3.340049 4.431809 4.855753 4.757198 5.378667 2.124441 3.393251 4.236252 3.952804 4.910552 5.026898 1.100813 0.000000 4.211864 4.355390 5.311842 4.328398 3.593873 4.353771 5.054938 4.927294 6.110334 5.053489 6.006461 4.843239 6.531501 6.825677 6.664716 7.491559 2.543743 3.220076 3.443835 2.841755 4.367968 3.948858 1.533337 2.115206 0.000000 3.972384 4.675596 5.715300 4.423797 4.049797 5.032304 5.880716 5.544709 7.003530 5.876184 6.724769 5.278834 7.378351 7.768928 7.320803 8.366892 2.792989 2.983256 2.792651 2.109102 3.773118 3.111280 2.210487 3.062335 1.101964 0.000000 4.747833 4.128665 4.945657 4.013089 3.738912 4.561936 4.926179 5.482805 6.067105 4.603107 6.528475 5.632103 6.786010 6.601469 7.350995 7.752996 3.188605 3.968990 4.456250 4.057277 5.484662 4.725273 2.563385 2.651760 1.500618 2.115330 0.000000 5.457004 4.978866 5.785402 4.676054 4.749195 5.657288 5.985256 6.589568 7.130128 5.571717 7.645787 6.695753 7.888499 7.605754 8.458697 8.844287 4.135795 4.702583 4.955074 4.485570 6.023356 5.024456 3.550095 3.736657 2.210014 2.427257 1.118265 0.000000 4.883325 3.559662 4.180249 3.625747 3.319268 3.983408 4.066396 5.099670 5.216881 3.573534 6.058299 5.461766 6.111890 5.641565 6.988428 7.068212 3.283371 4.275717 5.098563 4.881640 6.089424 5.410012 2.891326 2.577509 2.409764 3.165418 1.206747 2.016448 0.000000 4.187482 4.916272 5.795901 5.260925 3.676052 3.835314 4.851997 3.620075 5.545752 5.378473 4.508899 3.234291 5.403358 6.468965 4.825677 6.251430 2.566292 3.197825 3.385132 2.855886 3.725214 4.391532 1.532592 2.127312 2.536283 2.952426 3.874891 4.732800 4.334775 0.000000 4.083067 5.387365 6.352015 5.559459 4.247728 4.642339 5.776586 4.378130 6.536988 6.276049 5.342317 3.769045 6.353922 7.492628 5.554330 7.206919 2.910775 3.070295 2.773167 2.107865 2.974753 3.773992 2.201773 3.070544 2.832988 2.830079 4.301523 5.001907 4.959594 1.099539 0.000000 5.252317 5.744137 6.576130 6.114451 4.506262 4.494446 5.296551 4.282624 5.838496 5.794152 4.939100 4.056269 5.683583 6.664686 5.214238 6.423224 3.509271 4.237725 4.328618 3.623826 4.690018 5.277142 2.174539 2.436267 2.776255 3.335558 4.053057 4.827221 4.552736 1.101524 1.776333 0.000000 4.241507 4.931274 5.697181 5.443153 3.613686 3.448082 4.527700 2.866569 5.047150 5.245474 3.633047 2.390346 4.675639 6.036121 3.815023 5.476747 2.790159 3.428392 3.821640 3.539282 3.934446 4.899071 2.180953 2.487839 3.494361 3.940549 4.703943 5.653207 4.956486 1.099787 1.776765 1.777893 0.000000 5.224457 5.377868 6.288128 5.413817 4.527902 5.062097 5.661734 5.499808 6.558852 5.703011 6.421355 5.435968 6.904249 7.221025 7.003985 7.777051 3.497316 4.184860 4.211754 3.402014 5.034852 4.755879 2.181780 2.549705 1.107094 1.748880 2.080586 2.521002 3.008416 2.658674 2.963286 2.447855 3.696343 0.000000 0.7681244 0.3702987 0.3362000 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= 841 841 841 841 841 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -657.337427196526 -657.496633436011 -0.159206239485 -657.661663956030 -0.165030520019 -657.661876874430 -0.000212918400 -657.661907115881 -0.000030241451 -657.661909830379 -0.000002714498 -657.661910438404 -0.000000608025 -657.661910514321 -0.000000075917 -657.661910523884 -0.000000009564 -657.661910524850 -0.000000000965 -657.661910525128 -0.000000000278 -657.661910525142 -0.000000000014 -657.661910525 12 6.538387966464e+02 -3.659754295511e+03 1.282561392950e+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. PT4973.600S Wed Dec 3 17:45:52 2025 -10.28900 -10.28875 -10.28857 -10.28803 -10.28792 -10.28776 -10.28437 -10.28173 -10.27251 -10.27222 -10.26655 -1.14866 -0.96497 -0.93218 -0.88822 -0.86052 -0.84392 -0.82302 -0.81050 -0.77383 -0.71524 -0.70397 -0.69333 -0.65920 -0.63635 -0.60719 -0.59775 -0.56756 -0.55939 -0.54017 -0.53903 -0.52845 -0.52458 -0.50799 -0.50250 -0.49410 -0.48823 -0.48314 -0.48041 -0.46762 -0.45751 -0.45238 -0.44599 -0.43748 -0.42097 -0.41783 -0.39634 -0.39079 -0.36975 -0.33675 -0.33305 -0.32609 -0.29770 0.03548 0.05225 0.05598 0.06909 0.11546 0.12419 0.13830 0.14492 0.15049 0.15444 0.16501 0.17672 0.17847 0.18360 0.18771 0.19319 0.19443 0.19963 0.20247 0.21190 0.21562 0.22104 0.22830 0.23341 0.23613 0.24033 0.24760 0.25846 0.26190 0.26869 0.28057 0.28646 0.29019 0.29874 0.30456 0.31150 0.32102 0.32214 0.32669 0.32907 0.33886 0.34091 0.34910 0.35304 0.36042 0.36398 0.37020 0.37963 0.38118 0.38172 0.39434 0.40527 0.40734 0.41660 0.42100 0.42436 0.43381 0.43687 0.44290 0.44422 0.45138 0.46040 0.46588 0.47458 0.48181 0.48442 0.48779 0.49286 0.49859 0.50031 0.50454 0.50625 0.50942 0.51320 0.51886 0.52198 0.53005 0.53456 0.53865 0.53885 0.54573 0.54988 0.55469 0.55801 0.56683 0.57153 0.57495 0.57616 0.58152 0.58843 0.59193 0.60149 0.60607 0.60999 0.61907 0.62875 0.63787 0.64797 0.65361 0.66052 0.66730 0.67505 0.68781 0.69347 0.69953 0.70199 0.70620 0.71735 0.72314 0.73069 0.74403 0.74786 0.75039 0.76142 0.76732 0.77893 0.78182 0.78887 0.79339 0.81137 0.81499 0.82260 0.82755 0.84250 0.85592 0.86518 0.86808 0.88073 0.88393 0.88952 0.89689 0.90330 0.92056 0.93106 0.93741 0.94748 0.95602 0.96200 0.97256 0.97994 0.98579 0.99395 1.00376 1.00714 1.01642 1.02275 1.02771 1.02865 1.04773 1.05447 1.06094 1.06239 1.06755 1.06928 1.08065 1.09601 1.10248 1.10904 1.11745 1.12230 1.12824 1.13850 1.14349 1.14707 1.15836 1.16048 1.17405 1.17606 1.18483 1.19081 1.20090 1.20573 1.20931 1.21451 1.23028 1.23602 1.24468 1.25914 1.26682 1.27548 1.27825 1.29482 1.29596 1.30412 1.30934 1.31004 1.31615 1.32447 1.33220 1.33960 1.34627 1.35803 1.36935 1.37192 1.37924 1.38232 1.38723 1.39373 1.39887 1.40424 1.41456 1.41936 1.42407 1.43324 1.44185 1.44398 1.44694 1.46940 1.47551 1.48932 1.49329 1.49823 1.50431 1.51980 1.52620 1.53180 1.53320 1.54150 1.54362 1.55247 1.55608 1.56398 1.57151 1.57510 1.58392 1.58604 1.60232 1.60539 1.61195 1.61482 1.62808 1.63607 1.63824 1.65118 1.65577 1.66666 1.66846 1.67886 1.68353 1.69690 1.71355 1.72027 1.72307 1.72941 1.73750 1.74712 1.75531 1.76633 1.76942 1.77394 1.78677 1.80073 1.81247 1.81925 1.82989 1.84298 1.85802 1.87000 1.88118 1.88966 1.90386 1.92864 1.93055 1.94010 1.94816 1.96224 1.97909 1.99656 2.00982 2.02754 2.04752 2.06313 2.06831 2.07619 2.08871 2.10622 2.12213 2.12721 2.13367 2.15156 2.17508 2.18562 2.19312 2.19800 2.20687 2.22498 2.23029 2.24643 2.24921 2.26504 2.27831 2.30563 2.30934 2.34154 2.34780 2.35927 2.38013 2.38783 2.39642 2.41119 2.42871 2.45433 2.46481 2.48053 2.49616 2.50898 2.52047 2.53382 2.56798 2.58503 2.59191 2.60548 2.62669 2.63506 2.64093 2.65460 2.67343 2.69681 2.70078 2.70551 2.73353 2.73913 2.74272 2.74538 2.74652 2.77144 2.77610 2.77738 2.79130 2.79759 2.80577 2.81476 2.82680 2.83010 2.84533 2.84886 2.86043 2.87462 2.87536 2.88605 2.89002 2.89666 2.90295 2.91174 2.92162 2.92284 2.93662 2.94907 2.95411 2.95993 2.96336 2.97419 2.97974 2.98750 2.99491 3.00284 3.00933 3.02136 3.02419 3.04591 3.04968 3.06243 3.07090 3.07351 3.08379 3.08769 3.10283 3.10554 3.10783 3.10902 3.11798 3.12147 3.12501 3.12887 3.13605 3.14158 3.14891 3.15387 3.16167 3.16516 3.16712 3.17714 3.18024 3.19390 3.20000 3.21629 3.22037 3.22358 3.23129 3.24321 3.24547 3.24997 3.26128 3.26739 3.27206 3.27598 3.28364 3.28729 3.29960 3.30504 3.31710 3.32140 3.32904 3.33564 3.33908 3.34651 3.34913 3.36545 3.37054 3.38286 3.39098 3.40023 3.40820 3.41521 3.41857 3.42549 3.43153 3.43747 3.44822 3.45281 3.46267 3.46353 3.46949 3.47843 3.48768 3.49311 3.49739 3.50697 3.52018 3.52572 3.53352 3.53852 3.54623 3.55378 3.57080 3.57469 3.58128 3.58793 3.59169 3.60436 3.61019 3.61101 3.61692 3.62695 3.63409 3.63758 3.64556 3.65307 3.66316 3.66902 3.67963 3.68287 3.69619 3.69714 3.70916 3.72025 3.73510 3.74139 3.74223 3.74701 3.76817 3.77312 3.78618 3.78851 3.80387 3.80467 3.82356 3.83186 3.85110 3.85341 3.85467 3.86259 3.86804 3.87916 3.88614 3.88868 3.89787 3.90479 3.91142 3.91740 3.92345 3.93578 3.93683 3.94488 3.95144 3.95707 3.96655 3.97275 3.98297 3.98844 4.00089 4.01194 4.01995 4.02196 4.03196 4.04465 4.04845 4.05841 4.06580 4.06977 4.08167 4.08398 4.09720 4.10941 4.11922 4.13088 4.13722 4.14359 4.15836 4.16198 4.18056 4.18461 4.19082 4.20706 4.20714 4.21292 4.22041 4.23076 4.23418 4.24193 4.25828 4.26031 4.26627 4.26896 4.28131 4.28916 4.30443 4.31346 4.31644 4.32291 4.33645 4.33933 4.34139 4.34830 4.35358 4.36417 4.36797 4.37425 4.37800 4.39454 4.40120 4.40482 4.41339 4.43116 4.43953 4.44791 4.45766 4.46282 4.47104 4.48329 4.50238 4.50663 4.52336 4.53659 4.55082 4.56444 4.57742 4.58649 4.59689 4.61069 4.61981 4.63381 4.64646 4.66210 4.68294 4.69501 4.69625 4.70863 4.71907 4.73057 4.74029 4.74634 4.74697 4.77225 4.78229 4.79015 4.80113 4.81632 4.82474 4.83335 4.84841 4.85829 4.86067 4.86523 4.87786 4.88312 4.89189 4.90528 4.91426 4.92124 4.93677 4.95248 4.95650 4.96820 4.97233 5.00247 5.01232 5.02197 5.03837 5.06660 5.07319 5.07587 5.08685 5.09313 5.10491 5.12094 5.14000 5.15502 5.18041 5.19888 5.21595 5.22429 5.23789 5.26891 5.27374 5.28219 5.30015 5.32498 5.33595 5.34572 5.36203 5.36509 5.37717 5.39119 5.39932 5.41921 5.42153 5.43432 5.44606 5.45261 5.48429 5.49355 5.50807 5.52107 5.52374 5.53854 5.54709 5.55181 5.55492 5.57072 5.61219 5.62665 5.64178 5.64770 5.67149 5.69688 5.70673 5.72043 5.72853 5.76440 5.77021 5.80065 5.80578 5.81822 5.84770 5.85589 5.88185 5.90574 5.92816 5.94496 6.03954 6.09265 6.14596 6.24489 6.27521 6.31821 6.45427 6.52006 6.66178 6.75059 6.87467 6.92426 7.14803 7.18143 22.77508 22.88141 23.03166 23.20838 23.28714 23.30036 23.31899 23.38081 23.43356 23.48546 23.53890 23.67515 23.72822 23.78172 24.16270 44.02649 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 0.115107 -0.309512 0.117082 0.114791 0.133800 0.083556 -0.216828 -0.217977 -0.162677 0.140345 -0.166026 0.152860 -0.145470 0.151070 0.151168 0.153700 -0.106149 -0.124908 -0.251713 0.077988 0.103486 0.102674 0.111333 0.053591 -0.118529 0.098480 0.152098 0.092887 -0.369421 -0.304622 0.092795 0.095703 0.096505 0.102813 -0.00000 2.7003 -1.6223 -2.9682 4.3282 -99.6952 -98.5620 -90.6042 10.3110 -1.3316 -8.9341 -3.4081 -2.2748 5.6829 10.3110 -1.3316 -8.9341 759.1438 -393.2141 11.0078 240.4421 -158.6444 24.4981 210.6589 -124.6605 -20.3713 4.7547 -6045.3015 -2257.8948 -1678.2511 850.8934 330.1528 659.0752 91.6445 341.6596 140.4901 -1244.0556 -1125.7517 -674.3941 52.2482 132.5306 199.3326 GINC-NODO02 AIMARA 2025-12-03T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 HF=-657.6619105 RMSD=5.900e-09 Dipole=1.0623963,-0.6382544,-1.1677692 Quadrupole=-2.5338435,-1.6912815,4.225125,7.6659737,-0.9900298,-6.6422763 PG=C01 [X(C15H18O1)] 0 -3.0874877751 2.8264510448 -2.726300595 0 -3.573975964 3.5661836516 -0.116616688 0 -4.3827053798 3.8751850122 0.5524698622 0 -3.0760514914 4.3466069215 -0.6984965555 0 -3.2010988869 2.2808006267 -0.2157799468 0 -3.8411902972 1.2361008749 0.6373339841 0 -4.0283997876 1.4389996788 2.0121264529 0 -4.2762945996 0.0274541462 0.0729598465 0 -4.6431734426 0.4652948673 2.7992258556 0 -3.6711863135 2.3649013551 2.4697148968 0 -4.8936397414 -0.9449826464 0.8580421489 0 -4.1390657596 -0.1450409829 -0.9977413889 0 -5.0785630891 -0.7294583735 2.2248329225 0 -4.7759072152 0.6387635173 3.8699923246 0 -5.2337665492 -1.8766752395 0.3993098006 0 -5.557533109 -1.4935820824 2.8417920929 0 -2.1355307403 1.8358345591 -1.1647107279 0 -2.2094177759 2.2300937175 -2.4499566626 0 -1.2657783832 1.9702296099 -3.5837159779 0 -0.3473434992 1.4458185848 -3.2954296864 0 -1.7639255546 1.3755183978 -4.3679208607 0 -0.9778506731 2.9240654036 -4.0560811118 0 -1.0292873116 0.9587215343 -0.5691609045 0 -1.2973435199 0.7931667038 0.4856029641 0 0.3261278032 1.6752041038 -0.5441776366 0 0.6237333359 2.0682974814 -1.5296891901 0 0.4422638221 2.7942287034 0.4488738637 0 1.3795446977 3.3970116226 0.3557399481 0 -0.3577253098 3.0447415053 1.3169173758 0 -0.924499999 -0.4261325141 -1.2172636407 0 -0.5972897255 -0.3764063395 -2.2658088098 0 -0.1981715472 -1.0481630852 -0.6705640717 0 -1.8945392358 -0.9437596441 -1.1924276742 0 1.1317822974 0.9673441639 -0.2693844002 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:-3.0875,2.8265,-2.7263;-3.574,3.5662,-.1166;-4.3827,3.8752,.5525;-3.0761,4.3466,-.6985;-3.2011,2.2808,-.2158;-3.8412,1.2361,.6373;-4.0284,1.439,2.0121;-4.2763,.0275,.073;-4.6432,.4653,2.7992;-3.6712,2.3649,2.4697;-4.8936,-.945,.858;-4.1391,-.145,-.9977;-5.0786,-.7295,2.2248;-4.7759,.6388,3.87;-5.2338,-1.8767,.3993;-5.5575,-1.4936,2.8418;-2.1355,1.8358,-1.1647;-2.2094,2.2301,-2.45;-1.2658,1.9702,-3.5837;-.3473,1.4458,-3.2954;-1.7639,1.3755,-4.3679;-.9779,2.9241,-4.0561;-1.0293,.9587,-.5692;-1.2973,.7932,.4856;.3261,1.6752,-.5442;.6237,2.0683,-1.5297;.4423,2.7942,.4489;1.3795,3.397,.3557;-.3577,3.0447,1.3169;-.9245,-.4261,-1.2173;-.5973,-.3764,-2.2658;-.1982,-1.0482,-.6706;-1.8945,-.9438,-1.1924;1.1318,.9673,-.2694; chk=5_anti_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_anti_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 2.755780 0.000000 3.678011 1.094167 0.000000 2.534363 1.093423 1.869358 0.000000 2.571645 1.342043 2.128019 2.125137 0.000000 3.796224 2.463561 2.695405 3.470609 1.492956 0.000000 5.026234 3.043511 2.862015 4.087618 2.521234 1.402237 0.000000 4.133220 3.612727 3.878954 4.548715 2.513362 1.403090 2.411282 0.000000 6.206985 4.388716 4.091834 5.454770 3.803406 2.431274 1.394838 2.785468 0.000000 5.249029 2.853356 2.542252 3.784033 2.727625 2.158868 1.092832 3.402095 2.159130 0.000000 5.507578 4.800218 4.856794 5.807526 3.797824 2.431766 2.786382 1.393952 2.412428 3.879074 0.000000 3.594927 3.856021 4.315638 4.625413 2.715871 2.160961 3.403048 1.093155 3.878607 4.306039 2.157133 0.000000 6.412690 5.118467 4.948106 6.190505 4.306173 2.813302 2.418739 2.418080 1.395323 3.408187 1.395982 3.407225 0.000000 7.151770 5.089939 4.651343 6.124435 4.676520 3.417687 2.156574 3.878243 1.092818 2.482083 3.404990 4.971393 2.161060 0.000000 6.041138 5.713650 5.816499 6.677586 4.668477 3.418377 3.879148 2.156146 3.404882 4.971841 1.092782 2.479653 2.161650 4.310766 0.000000 7.467762 6.187723 5.953560 7.266306 5.398842 3.905975 3.409784 3.409040 2.162190 4.310991 2.162633 4.309597 1.092674 2.492997 2.493452 0.000000 2.079929 2.482284 3.486754 2.721381 1.494624 2.552708 3.719237 3.063485 4.886660 3.980854 4.408133 2.822392 5.170220 5.809716 5.082121 6.232751 0.000000 1.096820 3.015233 4.055129 2.880676 2.444902 3.630712 4.883105 3.935570 6.049099 5.134015 5.313098 3.387290 6.232544 7.004353 5.842136 7.285482 1.346387 0.000000 2.187899 4.460451 5.518344 4.153161 3.896782 4.998895 6.263205 5.119459 7.376556 6.525778 6.433433 4.406520 7.454186 8.345752 6.812349 8.467839 2.574125 1.497797 0.000000 3.120648 5.001196 6.082129 4.754417 4.280813 5.264749 6.459131 5.366047 7.520665 6.717852 6.605760 4.710346 7.588779 8.462079 6.969017 8.570393 2.808859 2.190259 1.096193 0.000000 2.559676 5.113598 6.108730 4.900379 4.486121 5.420982 6.770294 5.277376 7.777311 7.167272 6.518476 4.394485 7.673471 8.802162 6.733725 8.637312 3.257382 2.146474 1.103091 1.778169 0.000000 2.495679 4.761466 5.808305 4.207071 4.483808 5.751181 6.952296 6.026530 8.153243 7.081860 7.379129 5.363407 8.343498 9.081326 7.810918 9.384549 3.299165 2.139624 1.102649 1.778017 1.764414 0.000000 3.518217 3.671389 4.583582 3.960270 2.567009 3.072355 3.986024 3.438406 4.964844 4.265177 4.538085 3.327566 5.201249 5.817698 5.162853 6.176844 1.532247 2.558611 3.188514 2.852166 3.891528 4.002978 0.000000 4.201807 3.638042 4.361510 4.146424 2.515805 2.586575 3.194690 3.103343 4.081045 3.470184 4.011636 3.340049 4.431809 4.855753 4.757198 5.378667 2.124441 3.393251 4.236252 3.952804 4.910552 5.026898 1.100813 0.000000 4.211864 4.355390 5.311842 4.328398 3.593873 4.353771 5.054938 4.927294 6.110334 5.053489 6.006461 4.843239 6.531501 6.825677 6.664716 7.491559 2.543743 3.220076 3.443835 2.841755 4.367968 3.948858 1.533337 2.115206 0.000000 3.972384 4.675596 5.715300 4.423797 4.049797 5.032304 5.880716 5.544709 7.003530 5.876184 6.724769 5.278834 7.378351 7.768928 7.320803 8.366892 2.792989 2.983256 2.792651 2.109102 3.773118 3.111280 2.210487 3.062335 1.101964 0.000000 4.747833 4.128665 4.945657 4.013089 3.738912 4.561936 4.926179 5.482805 6.067105 4.603107 6.528475 5.632103 6.786010 6.601469 7.350995 7.752996 3.188605 3.968990 4.456250 4.057277 5.484662 4.725273 2.563385 2.651760 1.500618 2.115330 0.000000 5.457004 4.978866 5.785402 4.676054 4.749195 5.657288 5.985256 6.589568 7.130128 5.571717 7.645787 6.695753 7.888499 7.605754 8.458697 8.844287 4.135795 4.702583 4.955074 4.485570 6.023356 5.024456 3.550095 3.736657 2.210014 2.427257 1.118265 0.000000 4.883325 3.559662 4.180249 3.625747 3.319268 3.983408 4.066396 5.099670 5.216881 3.573534 6.058299 5.461766 6.111890 5.641565 6.988428 7.068212 3.283371 4.275717 5.098563 4.881640 6.089424 5.410012 2.891326 2.577509 2.409764 3.165418 1.206747 2.016448 0.000000 4.187482 4.916272 5.795901 5.260925 3.676052 3.835314 4.851997 3.620075 5.545752 5.378473 4.508899 3.234291 5.403358 6.468965 4.825677 6.251430 2.566292 3.197825 3.385132 2.855886 3.725214 4.391532 1.532592 2.127312 2.536283 2.952426 3.874891 4.732800 4.334775 0.000000 4.083067 5.387365 6.352015 5.559459 4.247728 4.642339 5.776586 4.378130 6.536988 6.276049 5.342317 3.769045 6.353922 7.492628 5.554330 7.206919 2.910775 3.070295 2.773167 2.107865 2.974753 3.773992 2.201773 3.070544 2.832988 2.830079 4.301523 5.001907 4.959594 1.099539 0.000000 5.252317 5.744137 6.576130 6.114451 4.506262 4.494446 5.296551 4.282624 5.838496 5.794152 4.939100 4.056269 5.683583 6.664686 5.214238 6.423224 3.509271 4.237725 4.328618 3.623826 4.690018 5.277142 2.174539 2.436267 2.776255 3.335558 4.053057 4.827221 4.552736 1.101524 1.776333 0.000000 4.241507 4.931274 5.697181 5.443153 3.613686 3.448082 4.527700 2.866569 5.047150 5.245474 3.633047 2.390346 4.675639 6.036121 3.815023 5.476747 2.790159 3.428392 3.821640 3.539282 3.934446 4.899071 2.180953 2.487839 3.494361 3.940549 4.703943 5.653207 4.956486 1.099787 1.776765 1.777893 0.000000 5.224457 5.377868 6.288128 5.413817 4.527902 5.062097 5.661734 5.499808 6.558852 5.703011 6.421355 5.435968 6.904249 7.221025 7.003985 7.777051 3.497316 4.184860 4.211754 3.402014 5.034852 4.755879 2.181780 2.549705 1.107094 1.748880 2.080586 2.521002 3.008416 2.658674 2.963286 2.447855 3.696343 0.000000 0.7681244 0.3702987 0.3362000 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= 841 841 841 841 841 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -657.756629605669 -657.777234453544 -0.020604847875 -657.777306199291 -0.000071745747 -657.778804541725 -0.001498342434 -657.779094576748 -0.000290035023 -657.779152779715 -0.000058202967 -657.779153906524 -0.000001126810 -657.779154500407 -0.000000593883 -657.779154545940 -0.000000045533 -657.779154550319 -0.000000004379 -657.779154550543 -0.000000000224 -657.779154550740 -0.000000000197 -657.779154550737 0.000000000003 -657.779154550772 -0.000000000034 -657.779154551 14 6.544512850851e+02 -3.660241099442e+03 1.282290802841e+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. PT2719.100S Wed Dec 3 17:48:53 2025 -10.05034 -10.05017 -10.05002 -10.04988 -10.04904 -10.04895 -10.04880 -10.04342 -10.03922 -10.03334 -10.03329 -1.01423 -0.82345 -0.79267 -0.75078 -0.72457 -0.70777 -0.68789 -0.67725 -0.64043 -0.58332 -0.57310 -0.56289 -0.53024 -0.50815 -0.47800 -0.46740 -0.44018 -0.43139 -0.41544 -0.41184 -0.40491 -0.40049 -0.38398 -0.37935 -0.37304 -0.36860 -0.36370 -0.36110 -0.34978 -0.33752 -0.33383 -0.33113 -0.32350 -0.30543 -0.30253 -0.28467 -0.28040 -0.25961 -0.23365 -0.22775 -0.21618 -0.20031 -0.05023 -0.04563 -0.03443 -0.02109 0.03303 0.05252 0.06836 0.07730 0.08510 0.08666 0.09564 0.10458 0.10869 0.11172 0.11518 0.11951 0.12590 0.12980 0.13142 0.13412 0.14079 0.14263 0.15044 0.16172 0.16495 0.16889 0.17783 0.18718 0.19172 0.19958 0.20904 0.21885 0.22505 0.22754 0.23134 0.23770 0.24221 0.24752 0.25231 0.25977 0.26381 0.26529 0.27400 0.27473 0.28194 0.28882 0.29495 0.30003 0.30440 0.30682 0.31270 0.32196 0.32816 0.33444 0.33920 0.34157 0.34835 0.35571 0.35721 0.35776 0.36419 0.37218 0.38031 0.38698 0.38803 0.39376 0.39911 0.40229 0.40445 0.40685 0.41405 0.41414 0.41943 0.42356 0.43130 0.43336 0.43662 0.43855 0.44488 0.44777 0.45369 0.45775 0.46089 0.46499 0.47322 0.48146 0.48495 0.49000 0.49433 0.49843 0.50265 0.50531 0.51074 0.51467 0.52700 0.53725 0.54574 0.55197 0.56419 0.56710 0.57767 0.58147 0.59418 0.60323 0.60504 0.60684 0.61426 0.62483 0.62952 0.63808 0.65054 0.65404 0.65860 0.66868 0.67694 0.68331 0.68647 0.69679 0.70093 0.71484 0.72395 0.72755 0.73613 0.74996 0.76594 0.77251 0.77608 0.78687 0.79124 0.79749 0.80313 0.81080 0.83105 0.84059 0.84690 0.85595 0.86865 0.87215 0.87990 0.88828 0.90108 0.90564 0.91251 0.91709 0.92610 0.93395 0.93913 0.94220 0.96061 0.96487 0.97159 0.97634 0.97922 0.98069 0.99905 1.00821 1.01429 1.01978 1.02915 1.03224 1.04235 1.05131 1.05565 1.06103 1.07057 1.07354 1.08259 1.09200 1.09617 1.10471 1.11244 1.11736 1.12469 1.13153 1.14333 1.15099 1.15874 1.17020 1.17939 1.19022 1.19490 1.20933 1.21226 1.21828 1.22243 1.22857 1.23319 1.24029 1.24424 1.25364 1.25956 1.27471 1.27715 1.28099 1.29425 1.29818 1.30215 1.30905 1.31418 1.31761 1.32856 1.33632 1.33996 1.34807 1.35343 1.35835 1.36471 1.37584 1.38743 1.40171 1.40381 1.40594 1.42112 1.43355 1.43616 1.44075 1.44615 1.44963 1.45544 1.46393 1.46620 1.47433 1.48434 1.48673 1.49734 1.50054 1.51201 1.52465 1.52733 1.52956 1.54503 1.55867 1.56503 1.57633 1.58159 1.58873 1.59110 1.60434 1.60868 1.61768 1.63594 1.64792 1.65134 1.65674 1.66209 1.67465 1.68642 1.69211 1.69743 1.70517 1.70638 1.72890 1.74528 1.75035 1.76148 1.77202 1.77544 1.79964 1.81297 1.81916 1.83766 1.86048 1.86912 1.87412 1.88201 1.89454 1.90944 1.93219 1.94716 1.96017 1.99492 1.99808 2.00689 2.01547 2.02989 2.04786 2.06198 2.06861 2.07129 2.09248 2.11293 2.12453 2.13266 2.13748 2.14251 2.16624 2.17180 2.18454 2.18647 2.20106 2.21563 2.24431 2.25287 2.27464 2.28801 2.29731 2.31533 2.32465 2.33699 2.34639 2.36784 2.38795 2.40021 2.41442 2.43040 2.44609 2.45501 2.46797 2.49357 2.50346 2.51427 2.53524 2.54988 2.55767 2.56360 2.57266 2.60798 2.62250 2.62507 2.63482 2.65663 2.67062 2.67974 2.68437 2.68812 2.70777 2.71362 2.71855 2.73018 2.74083 2.74239 2.74893 2.76613 2.77087 2.78571 2.78759 2.79668 2.80427 2.81238 2.81861 2.83145 2.83749 2.84291 2.84943 2.85202 2.85622 2.87545 2.87991 2.88746 2.89098 2.90429 2.90781 2.91164 2.91848 2.93859 2.94225 2.94422 2.95799 2.96865 2.98168 2.99067 3.00213 3.00580 3.01942 3.02551 3.03321 3.03578 3.04215 3.04558 3.05058 3.06133 3.06615 3.07245 3.08385 3.08559 3.08786 3.09697 3.10511 3.11041 3.11663 3.11967 3.12816 3.13244 3.14858 3.15181 3.16653 3.17188 3.18151 3.18478 3.19330 3.20405 3.20876 3.21447 3.21899 3.22324 3.22667 3.23251 3.24222 3.25750 3.26053 3.26772 3.27696 3.28262 3.29293 3.29498 3.30678 3.31306 3.32241 3.33143 3.34391 3.34840 3.36320 3.37194 3.38006 3.38731 3.39057 3.39886 3.40830 3.41947 3.43076 3.43414 3.43975 3.44998 3.45570 3.46404 3.46894 3.47866 3.48198 3.49126 3.50099 3.51310 3.51625 3.52270 3.53159 3.54531 3.55120 3.56351 3.56516 3.57106 3.57954 3.58108 3.59306 3.60076 3.60567 3.60813 3.61230 3.62580 3.63369 3.64505 3.64958 3.65891 3.66296 3.67439 3.68086 3.69250 3.69744 3.72187 3.72579 3.73210 3.73308 3.74702 3.76261 3.76827 3.78022 3.79245 3.81230 3.81734 3.82500 3.84117 3.85641 3.86481 3.87165 3.88322 3.88679 3.89264 3.89606 3.90151 3.91047 3.91240 3.92342 3.92382 3.93825 3.94149 3.94685 3.95171 3.96517 3.97176 3.98079 3.99465 3.99891 4.00410 4.01391 4.02164 4.02614 4.04006 4.05486 4.05708 4.06303 4.06598 4.06876 4.08410 4.09841 4.10325 4.11771 4.13000 4.13363 4.14390 4.15477 4.16532 4.17488 4.18923 4.20170 4.20550 4.22617 4.23116 4.23817 4.24197 4.25086 4.25443 4.25565 4.27433 4.28807 4.29022 4.29789 4.30967 4.31843 4.33908 4.34445 4.34899 4.35615 4.36642 4.37187 4.37313 4.38003 4.38394 4.39568 4.40065 4.40513 4.41021 4.42815 4.43345 4.43549 4.44695 4.46068 4.47147 4.47985 4.48700 4.50012 4.50236 4.51798 4.52756 4.53481 4.54876 4.56205 4.58114 4.59390 4.60354 4.61047 4.63371 4.63717 4.64233 4.66477 4.67438 4.69987 4.70829 4.72237 4.72344 4.73175 4.73553 4.74790 4.75624 4.76399 4.77875 4.80421 4.80893 4.82268 4.83325 4.84199 4.85264 4.85488 4.87406 4.88887 4.89372 4.89927 4.90646 4.91548 4.91952 4.93010 4.93831 4.94325 4.95375 4.96834 4.98344 4.99292 5.00439 5.01019 5.02864 5.03948 5.05600 5.07931 5.08375 5.09258 5.10549 5.11810 5.12955 5.14116 5.15560 5.18085 5.19580 5.21474 5.21870 5.23645 5.25587 5.26092 5.27541 5.30353 5.33007 5.33443 5.34536 5.35302 5.37454 5.38325 5.38817 5.39290 5.39757 5.41415 5.42416 5.43963 5.45283 5.45420 5.47174 5.47743 5.49737 5.50910 5.52261 5.53352 5.54652 5.55670 5.57121 5.59385 5.62049 5.64976 5.66988 5.69404 5.71768 5.73668 5.76343 5.77478 5.78546 5.82040 5.83426 5.84427 5.85727 5.87203 5.90561 5.91689 5.94416 5.95783 6.00597 6.01196 6.09528 6.14168 6.20386 6.30767 6.32488 6.35230 6.47534 6.54763 6.70662 6.82530 6.93320 6.99237 7.21505 7.24642 22.76627 22.87226 23.02508 23.20412 23.28368 23.29335 23.31373 23.37783 23.42868 23.48004 23.53594 23.67287 23.72645 23.77919 24.16916 44.11201 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 0.188125 -0.536432 0.195011 0.202519 0.278410 0.139087 -0.351968 -0.385114 -0.231117 0.230898 -0.222233 0.247576 -0.229225 0.230336 0.232451 0.232204 -0.172895 -0.164736 -0.391647 0.132670 0.140153 0.142581 0.079492 0.125519 -0.243595 0.136787 0.272627 0.149416 -0.539470 -0.456322 0.135390 0.142413 0.137999 0.153090 -0.00000 2.5377 -1.7366 -2.8629 4.2014 -99.1476 -99.4894 -90.7740 9.7428 -0.9772 -8.6652 -2.6773 -3.0191 5.6964 9.7428 -0.9772 -8.6652 750.1516 -396.6082 8.9661 242.6748 -156.8268 22.3426 213.4707 -124.4240 -19.7629 4.5613 -5963.8610 -2267.7722 -1678.2050 825.4699 336.5289 664.9318 95.2851 354.9347 140.1632 -1263.1037 -1137.0336 -671.6600 54.7739 133.9105 200.1842 GINC-NODO02 AIMARA 2025-12-03T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 HF=-657.7791546 RMSD=2.640e-09 Dipole=0.9984132,-0.6832505,-1.1263457 Quadrupole=-1.9905002,-2.2446227,4.2351229,7.2435285,-0.7265013,-6.442395 PG=C01 [X(C15H18O1)] 0 -3.0874877751 2.8264510448 -2.726300595 0 -3.573975964 3.5661836516 -0.116616688 0 -4.3827053798 3.8751850122 0.5524698622 0 -3.0760514914 4.3466069215 -0.6984965555 0 -3.2010988869 2.2808006267 -0.2157799468 0 -3.8411902972 1.2361008749 0.6373339841 0 -4.0283997876 1.4389996788 2.0121264529 0 -4.2762945996 0.0274541462 0.0729598465 0 -4.6431734426 0.4652948673 2.7992258556 0 -3.6711863135 2.3649013551 2.4697148968 0 -4.8936397414 -0.9449826464 0.8580421489 0 -4.1390657596 -0.1450409829 -0.9977413889 0 -5.0785630891 -0.7294583735 2.2248329225 0 -4.7759072152 0.6387635173 3.8699923246 0 -5.2337665492 -1.8766752395 0.3993098006 0 -5.557533109 -1.4935820824 2.8417920929 0 -2.1355307403 1.8358345591 -1.1647107279 0 -2.2094177759 2.2300937175 -2.4499566626 0 -1.2657783832 1.9702296099 -3.5837159779 0 -0.3473434992 1.4458185848 -3.2954296864 0 -1.7639255546 1.3755183978 -4.3679208607 0 -0.9778506731 2.9240654036 -4.0560811118 0 -1.0292873116 0.9587215343 -0.5691609045 0 -1.2973435199 0.7931667038 0.4856029641 0 0.3261278032 1.6752041038 -0.5441776366 0 0.6237333359 2.0682974814 -1.5296891901 0 0.4422638221 2.7942287034 0.4488738637 0 1.3795446977 3.3970116226 0.3557399481 0 -0.3577253098 3.0447415053 1.3169173758 0 -0.924499999 -0.4261325141 -1.2172636407 0 -0.5972897255 -0.3764063395 -2.2658088098 0 -0.1981715472 -1.0481630852 -0.6705640717 0 -1.8945392358 -0.9437596441 -1.1924276742 0 1.1317822974 0.9673441639 -0.2693844002 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:-3.0875,2.8265,-2.7263;-3.574,3.5662,-.1166;-4.3827,3.8752,.5525;-3.0761,4.3466,-.6985;-3.2011,2.2808,-.2158;-3.8412,1.2361,.6373;-4.0284,1.439,2.0121;-4.2763,.0275,.073;-4.6432,.4653,2.7992;-3.6712,2.3649,2.4697;-4.8936,-.945,.858;-4.1391,-.145,-.9977;-5.0786,-.7295,2.2248;-4.7759,.6388,3.87;-5.2338,-1.8767,.3993;-5.5575,-1.4936,2.8418;-2.1355,1.8358,-1.1647;-2.2094,2.2301,-2.45;-1.2658,1.9702,-3.5837;-.3473,1.4458,-3.2954;-1.7639,1.3755,-4.3679;-.9779,2.9241,-4.0561;-1.0293,.9587,-.5692;-1.2973,.7932,.4856;.3261,1.6752,-.5442;.6237,2.0683,-1.5297;.4423,2.7942,.4489;1.3795,3.397,.3557;-.3577,3.0447,1.3169;-.9245,-.4261,-1.2173;-.5973,-.3764,-2.2658;-.1982,-1.0482,-.6706;-1.8945,-.9438,-1.1924;1.1318,.9673,-.2694; chk=5_anti_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_anti_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 2.755780 0.000000 3.678011 1.094167 0.000000 2.534363 1.093423 1.869358 0.000000 2.571645 1.342043 2.128019 2.125137 0.000000 3.796224 2.463561 2.695405 3.470609 1.492956 0.000000 5.026234 3.043511 2.862015 4.087618 2.521234 1.402237 0.000000 4.133220 3.612727 3.878954 4.548715 2.513362 1.403090 2.411282 0.000000 6.206985 4.388716 4.091834 5.454770 3.803406 2.431274 1.394838 2.785468 0.000000 5.249029 2.853356 2.542252 3.784033 2.727625 2.158868 1.092832 3.402095 2.159130 0.000000 5.507578 4.800218 4.856794 5.807526 3.797824 2.431766 2.786382 1.393952 2.412428 3.879074 0.000000 3.594927 3.856021 4.315638 4.625413 2.715871 2.160961 3.403048 1.093155 3.878607 4.306039 2.157133 0.000000 6.412690 5.118467 4.948106 6.190505 4.306173 2.813302 2.418739 2.418080 1.395323 3.408187 1.395982 3.407225 0.000000 7.151770 5.089939 4.651343 6.124435 4.676520 3.417687 2.156574 3.878243 1.092818 2.482083 3.404990 4.971393 2.161060 0.000000 6.041138 5.713650 5.816499 6.677586 4.668477 3.418377 3.879148 2.156146 3.404882 4.971841 1.092782 2.479653 2.161650 4.310766 0.000000 7.467762 6.187723 5.953560 7.266306 5.398842 3.905975 3.409784 3.409040 2.162190 4.310991 2.162633 4.309597 1.092674 2.492997 2.493452 0.000000 2.079929 2.482284 3.486754 2.721381 1.494624 2.552708 3.719237 3.063485 4.886660 3.980854 4.408133 2.822392 5.170220 5.809716 5.082121 6.232751 0.000000 1.096820 3.015233 4.055129 2.880676 2.444902 3.630712 4.883105 3.935570 6.049099 5.134015 5.313098 3.387290 6.232544 7.004353 5.842136 7.285482 1.346387 0.000000 2.187899 4.460451 5.518344 4.153161 3.896782 4.998895 6.263205 5.119459 7.376556 6.525778 6.433433 4.406520 7.454186 8.345752 6.812349 8.467839 2.574125 1.497797 0.000000 3.120648 5.001196 6.082129 4.754417 4.280813 5.264749 6.459131 5.366047 7.520665 6.717852 6.605760 4.710346 7.588779 8.462079 6.969017 8.570393 2.808859 2.190259 1.096193 0.000000 2.559676 5.113598 6.108730 4.900379 4.486121 5.420982 6.770294 5.277376 7.777311 7.167272 6.518476 4.394485 7.673471 8.802162 6.733725 8.637312 3.257382 2.146474 1.103091 1.778169 0.000000 2.495679 4.761466 5.808305 4.207071 4.483808 5.751181 6.952296 6.026530 8.153243 7.081860 7.379129 5.363407 8.343498 9.081326 7.810918 9.384549 3.299165 2.139624 1.102649 1.778017 1.764414 0.000000 3.518217 3.671389 4.583582 3.960270 2.567009 3.072355 3.986024 3.438406 4.964844 4.265177 4.538085 3.327566 5.201249 5.817698 5.162853 6.176844 1.532247 2.558611 3.188514 2.852166 3.891528 4.002978 0.000000 4.201807 3.638042 4.361510 4.146424 2.515805 2.586575 3.194690 3.103343 4.081045 3.470184 4.011636 3.340049 4.431809 4.855753 4.757198 5.378667 2.124441 3.393251 4.236252 3.952804 4.910552 5.026898 1.100813 0.000000 4.211864 4.355390 5.311842 4.328398 3.593873 4.353771 5.054938 4.927294 6.110334 5.053489 6.006461 4.843239 6.531501 6.825677 6.664716 7.491559 2.543743 3.220076 3.443835 2.841755 4.367968 3.948858 1.533337 2.115206 0.000000 3.972384 4.675596 5.715300 4.423797 4.049797 5.032304 5.880716 5.544709 7.003530 5.876184 6.724769 5.278834 7.378351 7.768928 7.320803 8.366892 2.792989 2.983256 2.792651 2.109102 3.773118 3.111280 2.210487 3.062335 1.101964 0.000000 4.747833 4.128665 4.945657 4.013089 3.738912 4.561936 4.926179 5.482805 6.067105 4.603107 6.528475 5.632103 6.786010 6.601469 7.350995 7.752996 3.188605 3.968990 4.456250 4.057277 5.484662 4.725273 2.563385 2.651760 1.500618 2.115330 0.000000 5.457004 4.978866 5.785402 4.676054 4.749195 5.657288 5.985256 6.589568 7.130128 5.571717 7.645787 6.695753 7.888499 7.605754 8.458697 8.844287 4.135795 4.702583 4.955074 4.485570 6.023356 5.024456 3.550095 3.736657 2.210014 2.427257 1.118265 0.000000 4.883325 3.559662 4.180249 3.625747 3.319268 3.983408 4.066396 5.099670 5.216881 3.573534 6.058299 5.461766 6.111890 5.641565 6.988428 7.068212 3.283371 4.275717 5.098563 4.881640 6.089424 5.410012 2.891326 2.577509 2.409764 3.165418 1.206747 2.016448 0.000000 4.187482 4.916272 5.795901 5.260925 3.676052 3.835314 4.851997 3.620075 5.545752 5.378473 4.508899 3.234291 5.403358 6.468965 4.825677 6.251430 2.566292 3.197825 3.385132 2.855886 3.725214 4.391532 1.532592 2.127312 2.536283 2.952426 3.874891 4.732800 4.334775 0.000000 4.083067 5.387365 6.352015 5.559459 4.247728 4.642339 5.776586 4.378130 6.536988 6.276049 5.342317 3.769045 6.353922 7.492628 5.554330 7.206919 2.910775 3.070295 2.773167 2.107865 2.974753 3.773992 2.201773 3.070544 2.832988 2.830079 4.301523 5.001907 4.959594 1.099539 0.000000 5.252317 5.744137 6.576130 6.114451 4.506262 4.494446 5.296551 4.282624 5.838496 5.794152 4.939100 4.056269 5.683583 6.664686 5.214238 6.423224 3.509271 4.237725 4.328618 3.623826 4.690018 5.277142 2.174539 2.436267 2.776255 3.335558 4.053057 4.827221 4.552736 1.101524 1.776333 0.000000 4.241507 4.931274 5.697181 5.443153 3.613686 3.448082 4.527700 2.866569 5.047150 5.245474 3.633047 2.390346 4.675639 6.036121 3.815023 5.476747 2.790159 3.428392 3.821640 3.539282 3.934446 4.899071 2.180953 2.487839 3.494361 3.940549 4.703943 5.653207 4.956486 1.099787 1.776765 1.777893 0.000000 5.224457 5.377868 6.288128 5.413817 4.527902 5.062097 5.661734 5.499808 6.558852 5.703011 6.421355 5.435968 6.904249 7.221025 7.003985 7.777051 3.497316 4.184860 4.211754 3.402014 5.034852 4.755879 2.181780 2.549705 1.107094 1.748880 2.080586 2.521002 3.008416 2.658674 2.963286 2.447855 3.696343 0.000000 0.7681244 0.3702987 0.3362000 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= 841 841 841 841 841 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -657.352703780058 -657.374280621525 -0.021576841466 -657.373297936629 0.000982684895 -657.375029413563 -0.001731476934 -657.375044361550 -0.000014947987 -657.375052025997 -0.000007664447 -657.375052232308 -0.000000206311 -657.375052295283 -0.000000062975 -657.375052297523 -0.000000002241 -657.375052298790 -0.000000001267 -657.375052298787 0.000000000004 -657.375052298795 -0.000000000008 -657.375052299 12 6.535926046240e+02 -3.659416347444e+03 1.282728833556e+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. PT4182S Wed Dec 3 17:53:25 2025 -10.24122 -10.24097 -10.24070 -10.23987 -10.23977 -10.23958 -10.23866 -10.23462 -10.22628 -10.22400 -10.22101 -1.06834 -0.87407 -0.84213 -0.79935 -0.77221 -0.75513 -0.73503 -0.72473 -0.68738 -0.63090 -0.62014 -0.60982 -0.57728 -0.55544 -0.52710 -0.51783 -0.49029 -0.48249 -0.46427 -0.46362 -0.45279 -0.44769 -0.43364 -0.42742 -0.41946 -0.41485 -0.40998 -0.40649 -0.39498 -0.38261 -0.37860 -0.37679 -0.36840 -0.35061 -0.34831 -0.32861 -0.32321 -0.30008 -0.26942 -0.26752 -0.26101 -0.23533 -0.02690 -0.01375 -0.01159 0.00323 0.04230 0.05381 0.06067 0.06923 0.07426 0.07597 0.08598 0.09442 0.09787 0.10514 0.10731 0.10999 0.11369 0.11637 0.12115 0.12750 0.13302 0.14100 0.14813 0.15587 0.15686 0.16124 0.17018 0.18278 0.18356 0.18924 0.20329 0.21015 0.21567 0.21903 0.22614 0.23168 0.23824 0.24581 0.24640 0.25010 0.25728 0.25972 0.26719 0.26960 0.27609 0.28102 0.28944 0.29393 0.29743 0.29818 0.30876 0.31830 0.32265 0.32691 0.33448 0.34054 0.34296 0.34989 0.35353 0.35484 0.35911 0.36549 0.37390 0.37719 0.38155 0.38483 0.38739 0.39429 0.39633 0.39842 0.40336 0.40515 0.40755 0.41208 0.41970 0.42350 0.42436 0.42751 0.43554 0.43980 0.44360 0.44808 0.45381 0.45901 0.46215 0.47237 0.47347 0.47829 0.48413 0.48846 0.49418 0.50016 0.50858 0.51246 0.52132 0.53175 0.53912 0.54941 0.55127 0.56250 0.56707 0.57390 0.58608 0.58981 0.59897 0.60442 0.60545 0.61932 0.62236 0.63023 0.64229 0.64703 0.65088 0.66103 0.66724 0.67440 0.68219 0.68545 0.68863 0.70740 0.71305 0.72069 0.72967 0.73755 0.75212 0.76189 0.76581 0.77700 0.78011 0.78796 0.79698 0.80244 0.81972 0.82876 0.83427 0.84008 0.85404 0.85950 0.86795 0.87703 0.88717 0.89098 0.90058 0.90484 0.91421 0.92044 0.92492 0.92857 0.94529 0.94971 0.95570 0.95940 0.96299 0.96563 0.98055 0.99054 0.99712 1.00352 1.00993 1.01779 1.02527 1.03192 1.03756 1.04143 1.05091 1.05310 1.06449 1.07018 1.07496 1.08116 1.09045 1.09673 1.10224 1.10522 1.12214 1.12780 1.13297 1.14442 1.15486 1.16397 1.16989 1.18212 1.18630 1.19248 1.19547 1.19908 1.20686 1.21105 1.21634 1.22261 1.23318 1.24442 1.25005 1.25289 1.26285 1.26747 1.27163 1.27693 1.28253 1.28299 1.29526 1.30354 1.30725 1.31467 1.32011 1.32423 1.32939 1.33917 1.35009 1.36066 1.36670 1.36974 1.38140 1.39577 1.40059 1.40277 1.40750 1.40907 1.41520 1.42217 1.42623 1.43443 1.44447 1.44838 1.45842 1.46046 1.47071 1.48291 1.48711 1.49126 1.50444 1.51697 1.52322 1.53467 1.53560 1.54564 1.54857 1.56264 1.56557 1.57475 1.59337 1.60357 1.60539 1.60805 1.61716 1.63121 1.63980 1.64706 1.65457 1.66132 1.66454 1.68394 1.69645 1.70043 1.71327 1.72490 1.72985 1.75056 1.76425 1.76874 1.78460 1.80858 1.81272 1.82031 1.82640 1.84332 1.85991 1.88018 1.89888 1.91332 1.93552 1.94071 1.95333 1.96082 1.98160 1.99397 2.00430 2.01228 2.02313 2.03765 2.06021 2.07394 2.07977 2.08155 2.09734 2.10744 2.11639 2.12924 2.13577 2.15211 2.16656 2.18642 2.19120 2.22538 2.23183 2.24047 2.26036 2.26819 2.27408 2.28948 2.31178 2.33005 2.34063 2.35555 2.37270 2.38850 2.39898 2.41038 2.43684 2.44979 2.46101 2.47632 2.49384 2.49843 2.50271 2.51058 2.54797 2.56383 2.56555 2.57057 2.59783 2.60727 2.61680 2.62146 2.62682 2.63772 2.64721 2.65364 2.66063 2.66457 2.67390 2.67976 2.69651 2.70024 2.71463 2.72126 2.72784 2.73163 2.73949 2.74627 2.75783 2.76566 2.77140 2.77510 2.77818 2.78280 2.79983 2.80063 2.81550 2.81656 2.83066 2.83246 2.83684 2.84801 2.85993 2.86676 2.86912 2.88295 2.89128 2.90484 2.91509 2.92695 2.93436 2.93775 2.94767 2.95183 2.95618 2.96169 2.97101 2.97770 2.98133 2.98431 2.98893 2.99421 2.99844 3.00732 3.01613 3.02336 3.02850 3.03327 3.03446 3.04379 3.04818 3.06457 3.06513 3.08197 3.09096 3.09490 3.09775 3.10727 3.11635 3.11895 3.12669 3.13243 3.13712 3.13980 3.14416 3.15396 3.16404 3.16691 3.17993 3.18406 3.18853 3.19727 3.20151 3.21315 3.21491 3.22745 3.24036 3.24671 3.24983 3.26579 3.26893 3.28059 3.28473 3.29586 3.30020 3.30452 3.31142 3.32342 3.32720 3.33249 3.34224 3.34724 3.35483 3.36097 3.36310 3.37138 3.38311 3.38968 3.40025 3.40378 3.41056 3.42040 3.43120 3.43759 3.44818 3.45102 3.45467 3.46391 3.46670 3.47668 3.48132 3.48954 3.49435 3.50019 3.50852 3.51694 3.52674 3.53407 3.53858 3.54168 3.55293 3.56153 3.57194 3.57737 3.59835 3.60271 3.60475 3.60764 3.62701 3.63421 3.64505 3.64897 3.66617 3.67781 3.68694 3.69380 3.71146 3.72508 3.72913 3.73560 3.74393 3.74553 3.75380 3.75654 3.76278 3.76632 3.77213 3.78433 3.78578 3.79768 3.79943 3.80843 3.81433 3.82251 3.82904 3.83582 3.85181 3.85498 3.86118 3.87004 3.87124 3.88244 3.89412 3.90558 3.90964 3.91427 3.91993 3.92440 3.93918 3.94171 3.95409 3.96644 3.97922 3.98021 3.99441 3.99993 4.01410 4.02140 4.04022 4.04488 4.04822 4.06890 4.06980 4.07775 4.07964 4.08986 4.09380 4.09669 4.11503 4.12509 4.13066 4.13425 4.14493 4.15206 4.17090 4.17639 4.18104 4.18883 4.19768 4.20379 4.20928 4.21073 4.21780 4.22548 4.23144 4.23566 4.24234 4.25717 4.26326 4.26527 4.27693 4.28817 4.30129 4.30339 4.31913 4.32163 4.32865 4.34364 4.35833 4.36045 4.37734 4.38669 4.40266 4.41463 4.43292 4.43666 4.44998 4.45750 4.46539 4.47686 4.48670 4.51271 4.51704 4.52660 4.53237 4.54618 4.55185 4.56807 4.56971 4.57992 4.59589 4.61322 4.61638 4.63075 4.64375 4.64938 4.66536 4.66918 4.68642 4.69262 4.70382 4.70674 4.70756 4.72055 4.72473 4.73272 4.74434 4.74683 4.75858 4.77535 4.78088 4.80059 4.80484 4.81842 4.83126 4.84023 4.85224 4.87292 4.88632 4.89420 4.90631 4.91170 4.92430 4.94746 4.96366 4.97830 4.99571 5.02130 5.02464 5.03252 5.03988 5.06046 5.06614 5.09320 5.12311 5.13390 5.13761 5.15704 5.16368 5.17885 5.18373 5.19137 5.20795 5.20953 5.22996 5.23503 5.23657 5.24985 5.25704 5.27214 5.28299 5.29422 5.30587 5.31194 5.32611 5.34465 5.35364 5.37018 5.40240 5.42349 5.45177 5.48030 5.50322 5.51922 5.54791 5.57189 5.58124 5.60120 5.60962 5.63405 5.64129 5.65813 5.68884 5.70143 5.73448 5.76864 5.77927 5.79370 5.85714 5.90764 5.96211 6.05319 6.07486 6.21219 6.33505 6.48523 6.53952 6.62451 6.77506 6.86639 7.07969 7.10723 22.64270 22.75043 22.90152 23.07850 23.15665 23.16822 23.18805 23.25067 23.29636 23.35305 23.40712 23.54257 23.59637 23.64871 24.03303 43.89630 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 0.208834 -0.452183 0.192905 0.195205 0.149262 0.000630 -0.299926 -0.343091 -0.252266 0.251585 -0.231640 0.277542 -0.239737 0.246916 0.248766 0.248284 -0.171282 -0.152596 -0.485868 0.162793 0.182186 0.181280 -0.154789 0.222946 -0.309730 0.201975 0.135971 0.183825 -0.413055 -0.534441 0.184049 0.181932 0.185636 0.198084 -0.00000 2.6040 -1.6903 -2.9333 4.2711 -99.7303 -99.4685 -91.1452 10.1111 -1.1981 -8.9214 -2.9489 -2.6872 5.6361 10.1111 -1.1981 -8.9214 757.7298 -396.5670 10.0061 242.7029 -158.4523 24.2885 213.0406 -125.0310 -20.2892 5.0876 -6035.7612 -2274.8333 -1688.3972 843.1194 331.7949 664.2657 94.4117 350.2527 140.3487 -1259.6549 -1137.8637 -677.1739 53.1597 135.2042 200.6138 GINC-NODO02 AIMARA 2025-12-03T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 HF=-657.3750523 RMSD=3.015e-09 Dipole=1.0245094,-0.6650157,-1.1540625 Quadrupole=-2.1924579,-1.9978442,4.1903021,7.5173442,-0.8907212,-6.6328345 PG=C01 [X(C15H18O1)] 0 -3.0874877751 2.8264510448 -2.726300595 0 -3.573975964 3.5661836516 -0.116616688 0 -4.3827053798 3.8751850122 0.5524698622 0 -3.0760514914 4.3466069215 -0.6984965555 0 -3.2010988869 2.2808006267 -0.2157799468 0 -3.8411902972 1.2361008749 0.6373339841 0 -4.0283997876 1.4389996788 2.0121264529 0 -4.2762945996 0.0274541462 0.0729598465 0 -4.6431734426 0.4652948673 2.7992258556 0 -3.6711863135 2.3649013551 2.4697148968 0 -4.8936397414 -0.9449826464 0.8580421489 0 -4.1390657596 -0.1450409829 -0.9977413889 0 -5.0785630891 -0.7294583735 2.2248329225 0 -4.7759072152 0.6387635173 3.8699923246 0 -5.2337665492 -1.8766752395 0.3993098006 0 -5.557533109 -1.4935820824 2.8417920929 0 -2.1355307403 1.8358345591 -1.1647107279 0 -2.2094177759 2.2300937175 -2.4499566626 0 -1.2657783832 1.9702296099 -3.5837159779 0 -0.3473434992 1.4458185848 -3.2954296864 0 -1.7639255546 1.3755183978 -4.3679208607 0 -0.9778506731 2.9240654036 -4.0560811118 0 -1.0292873116 0.9587215343 -0.5691609045 0 -1.2973435199 0.7931667038 0.4856029641 0 0.3261278032 1.6752041038 -0.5441776366 0 0.6237333359 2.0682974814 -1.5296891901 0 0.4422638221 2.7942287034 0.4488738637 0 1.3795446977 3.3970116226 0.3557399481 0 -0.3577253098 3.0447415053 1.3169173758 0 -0.924499999 -0.4261325141 -1.2172636407 0 -0.5972897255 -0.3764063395 -2.2658088098 0 -0.1981715472 -1.0481630852 -0.6705640717 0 -1.8945392358 -0.9437596441 -1.1924276742 0 1.1317822974 0.9673441639 -0.2693844002 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:-3.0875,2.8265,-2.7263;-3.574,3.5662,-.1166;-4.3827,3.8752,.5525;-3.0761,4.3466,-.6985;-3.2011,2.2808,-.2158;-3.8412,1.2361,.6373;-4.0284,1.439,2.0121;-4.2763,.0275,.073;-4.6432,.4653,2.7992;-3.6712,2.3649,2.4697;-4.8936,-.945,.858;-4.1391,-.145,-.9977;-5.0786,-.7295,2.2248;-4.7759,.6388,3.87;-5.2338,-1.8767,.3993;-5.5575,-1.4936,2.8418;-2.1355,1.8358,-1.1647;-2.2094,2.2301,-2.45;-1.2658,1.9702,-3.5837;-.3473,1.4458,-3.2954;-1.7639,1.3755,-4.3679;-.9779,2.9241,-4.0561;-1.0293,.9587,-.5692;-1.2973,.7932,.4856;.3261,1.6752,-.5442;.6237,2.0683,-1.5297;.4423,2.7942,.4489;1.3795,3.397,.3557;-.3577,3.0447,1.3169;-.9245,-.4261,-1.2173;-.5973,-.3764,-2.2658;-.1982,-1.0482,-.6706;-1.8945,-.9438,-1.1924;1.1318,.9673,-.2694; chk=5_anti_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_anti_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) -0.0379336356 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.755780 0.000000 3.678011 1.094167 0.000000 2.534363 1.093423 1.869358 0.000000 2.571645 1.342043 2.128019 2.125137 0.000000 3.796224 2.463561 2.695405 3.470609 1.492956 0.000000 5.026234 3.043511 2.862015 4.087618 2.521234 1.402237 0.000000 4.133220 3.612727 3.878954 4.548715 2.513362 1.403090 2.411282 0.000000 6.206985 4.388716 4.091834 5.454770 3.803406 2.431274 1.394838 2.785468 0.000000 5.249029 2.853356 2.542252 3.784033 2.727625 2.158868 1.092832 3.402095 2.159130 0.000000 5.507578 4.800218 4.856794 5.807526 3.797824 2.431766 2.786382 1.393952 2.412428 3.879074 0.000000 3.594927 3.856021 4.315638 4.625413 2.715871 2.160961 3.403048 1.093155 3.878607 4.306039 2.157133 0.000000 6.412690 5.118467 4.948106 6.190505 4.306173 2.813302 2.418739 2.418080 1.395323 3.408187 1.395982 3.407225 0.000000 7.151770 5.089939 4.651343 6.124435 4.676520 3.417687 2.156574 3.878243 1.092818 2.482083 3.404990 4.971393 2.161060 0.000000 6.041138 5.713650 5.816499 6.677586 4.668477 3.418377 3.879148 2.156146 3.404882 4.971841 1.092782 2.479653 2.161650 4.310766 0.000000 7.467762 6.187723 5.953560 7.266306 5.398842 3.905975 3.409784 3.409040 2.162190 4.310991 2.162633 4.309597 1.092674 2.492997 2.493452 0.000000 2.079929 2.482284 3.486754 2.721381 1.494624 2.552708 3.719237 3.063485 4.886660 3.980854 4.408133 2.822392 5.170220 5.809716 5.082121 6.232751 0.000000 1.096820 3.015233 4.055129 2.880676 2.444902 3.630712 4.883105 3.935570 6.049099 5.134015 5.313098 3.387290 6.232544 7.004353 5.842136 7.285482 1.346387 0.000000 2.187899 4.460451 5.518344 4.153161 3.896782 4.998895 6.263205 5.119459 7.376556 6.525778 6.433433 4.406520 7.454186 8.345752 6.812349 8.467839 2.574125 1.497797 0.000000 3.120648 5.001196 6.082129 4.754417 4.280813 5.264749 6.459131 5.366047 7.520665 6.717852 6.605760 4.710346 7.588779 8.462079 6.969017 8.570393 2.808859 2.190259 1.096193 0.000000 2.559676 5.113598 6.108730 4.900379 4.486121 5.420982 6.770294 5.277376 7.777311 7.167272 6.518476 4.394485 7.673471 8.802162 6.733725 8.637312 3.257382 2.146474 1.103091 1.778169 0.000000 2.495679 4.761466 5.808305 4.207071 4.483808 5.751181 6.952296 6.026530 8.153243 7.081860 7.379129 5.363407 8.343498 9.081326 7.810918 9.384549 3.299165 2.139624 1.102649 1.778017 1.764414 0.000000 3.518217 3.671389 4.583582 3.960270 2.567009 3.072355 3.986024 3.438406 4.964844 4.265177 4.538085 3.327566 5.201249 5.817698 5.162853 6.176844 1.532247 2.558611 3.188514 2.852166 3.891528 4.002978 0.000000 4.201807 3.638042 4.361510 4.146424 2.515805 2.586575 3.194690 3.103343 4.081045 3.470184 4.011636 3.340049 4.431809 4.855753 4.757198 5.378667 2.124441 3.393251 4.236252 3.952804 4.910552 5.026898 1.100813 0.000000 4.211864 4.355390 5.311842 4.328398 3.593873 4.353771 5.054938 4.927294 6.110334 5.053489 6.006461 4.843239 6.531501 6.825677 6.664716 7.491559 2.543743 3.220076 3.443835 2.841755 4.367968 3.948858 1.533337 2.115206 0.000000 3.972384 4.675596 5.715300 4.423797 4.049797 5.032304 5.880716 5.544709 7.003530 5.876184 6.724769 5.278834 7.378351 7.768928 7.320803 8.366892 2.792989 2.983256 2.792651 2.109102 3.773118 3.111280 2.210487 3.062335 1.101964 0.000000 4.747833 4.128665 4.945657 4.013089 3.738912 4.561936 4.926179 5.482805 6.067105 4.603107 6.528475 5.632103 6.786010 6.601469 7.350995 7.752996 3.188605 3.968990 4.456250 4.057277 5.484662 4.725273 2.563385 2.651760 1.500618 2.115330 0.000000 5.457004 4.978866 5.785402 4.676054 4.749195 5.657288 5.985256 6.589568 7.130128 5.571717 7.645787 6.695753 7.888499 7.605754 8.458697 8.844287 4.135795 4.702583 4.955074 4.485570 6.023356 5.024456 3.550095 3.736657 2.210014 2.427257 1.118265 0.000000 4.883325 3.559662 4.180249 3.625747 3.319268 3.983408 4.066396 5.099670 5.216881 3.573534 6.058299 5.461766 6.111890 5.641565 6.988428 7.068212 3.283371 4.275717 5.098563 4.881640 6.089424 5.410012 2.891326 2.577509 2.409764 3.165418 1.206747 2.016448 0.000000 4.187482 4.916272 5.795901 5.260925 3.676052 3.835314 4.851997 3.620075 5.545752 5.378473 4.508899 3.234291 5.403358 6.468965 4.825677 6.251430 2.566292 3.197825 3.385132 2.855886 3.725214 4.391532 1.532592 2.127312 2.536283 2.952426 3.874891 4.732800 4.334775 0.000000 4.083067 5.387365 6.352015 5.559459 4.247728 4.642339 5.776586 4.378130 6.536988 6.276049 5.342317 3.769045 6.353922 7.492628 5.554330 7.206919 2.910775 3.070295 2.773167 2.107865 2.974753 3.773992 2.201773 3.070544 2.832988 2.830079 4.301523 5.001907 4.959594 1.099539 0.000000 5.252317 5.744137 6.576130 6.114451 4.506262 4.494446 5.296551 4.282624 5.838496 5.794152 4.939100 4.056269 5.683583 6.664686 5.214238 6.423224 3.509271 4.237725 4.328618 3.623826 4.690018 5.277142 2.174539 2.436267 2.776255 3.335558 4.053057 4.827221 4.552736 1.101524 1.776333 0.000000 4.241507 4.931274 5.697181 5.443153 3.613686 3.448082 4.527700 2.866569 5.047150 5.245474 3.633047 2.390346 4.675639 6.036121 3.815023 5.476747 2.790159 3.428392 3.821640 3.539282 3.934446 4.899071 2.180953 2.487839 3.494361 3.940549 4.703943 5.653207 4.956486 1.099787 1.776765 1.777893 0.000000 5.224457 5.377868 6.288128 5.413817 4.527902 5.062097 5.661734 5.499808 6.558852 5.703011 6.421355 5.435968 6.904249 7.221025 7.003985 7.777051 3.497316 4.184860 4.211754 3.402014 5.034852 4.755879 2.181780 2.549705 1.107094 1.748880 2.080586 2.521002 3.008416 2.658674 2.963286 2.447855 3.696343 0.000000 0.7681244 0.3702987 0.3362000 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= 841 841 841 841 841 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -657.101027288495 -657.115700776832 -0.014673488337 -657.114527128465 0.001173648367 -657.116235495742 -0.001708367277 -657.116271367612 -0.000035871870 -657.116272329210 -0.000000961598 -657.116272384529 -0.000000055319 -657.116272396157 -0.000000011629 -657.116272397504 -0.000000001347 -657.116272397617 -0.000000000114 -657.116272398 10 6.533714404902e+02 -3.659068652073e+03 1.282899015855e+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. PT3199.100S Wed Dec 3 17:56:53 2025 -10.22828 -10.22771 -10.22748 -10.22683 -10.22671 -10.22651 -10.22308 -10.22076 -10.21085 -10.21054 -10.20441 -1.07575 -0.88898 -0.85592 -0.81179 -0.78410 -0.76744 -0.74670 -0.73373 -0.69730 -0.63930 -0.62784 -0.61804 -0.58389 -0.56108 -0.53195 -0.52234 -0.49299 -0.48527 -0.46711 -0.46570 -0.45469 -0.45101 -0.43543 -0.42951 -0.42080 -0.41557 -0.41063 -0.40748 -0.39539 -0.38406 -0.37994 -0.37517 -0.36654 -0.35050 -0.34761 -0.32653 -0.32125 -0.30019 -0.26879 -0.26689 -0.25956 -0.23376 -0.02781 -0.01393 -0.01131 0.00336 0.05049 0.05662 0.07144 0.07941 0.08471 0.08674 0.09871 0.10961 0.11214 0.11742 0.12097 0.12688 0.12840 0.13245 0.13517 0.14474 0.14920 0.15181 0.16007 0.16649 0.16906 0.17305 0.18016 0.19288 0.19612 0.20136 0.21454 0.22024 0.22321 0.23039 0.23691 0.24492 0.25383 0.25444 0.25958 0.26060 0.27071 0.27393 0.28139 0.28428 0.29143 0.29475 0.30223 0.31046 0.31219 0.31343 0.32645 0.33618 0.33874 0.34830 0.35270 0.35589 0.36601 0.36891 0.37412 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23.45560 23.50880 23.64567 23.69852 23.75247 24.13264 44.01697 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 0.108662 -0.302032 0.117489 0.113718 0.118168 0.054231 -0.201999 -0.181670 -0.167710 0.139127 -0.176065 0.146802 -0.142877 0.151363 0.151522 0.153210 -0.112181 -0.121401 -0.248849 0.081443 0.102450 0.102308 0.149152 0.046144 -0.104428 0.093180 0.116380 0.077400 -0.337457 -0.302808 0.087365 0.092980 0.090699 0.105686 -0.00000 2.6468 -1.6357 -2.9699 4.3013 -99.8477 -98.7244 -90.5095 10.1587 -1.3594 -8.8869 -3.4872 -2.3638 5.8511 10.1587 -1.3594 -8.8869 759.3456 -393.8847 10.9017 240.0872 -159.0548 24.5111 210.6160 -124.4593 -20.0887 4.6021 -6049.5979 -2264.1925 -1681.2730 850.6102 330.5031 657.7834 92.6289 342.2589 140.8228 -1246.9168 -1127.0118 -674.8995 52.5339 132.2155 199.2353 GINC-NODO02 AIMARA 2025-12-03T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 HF=-657.1162724 RMSD=7.224e-09 Dipole=1.0413218,-0.6435262,-1.1684306 Quadrupole=-2.5926532,-1.7574614,4.3501145,7.5527359,-1.0107144,-6.6071875 PG=C01 [X(C15H18O1)] 0 -3.0874877751 2.8264510448 -2.726300595 0 -3.573975964 3.5661836516 -0.116616688 0 -4.3827053798 3.8751850122 0.5524698622 0 -3.0760514914 4.3466069215 -0.6984965555 0 -3.2010988869 2.2808006267 -0.2157799468 0 -3.8411902972 1.2361008749 0.6373339841 0 -4.0283997876 1.4389996788 2.0121264529 0 -4.2762945996 0.0274541462 0.0729598465 0 -4.6431734426 0.4652948673 2.7992258556 0 -3.6711863135 2.3649013551 2.4697148968 0 -4.8936397414 -0.9449826464 0.8580421489 0 -4.1390657596 -0.1450409829 -0.9977413889 0 -5.0785630891 -0.7294583735 2.2248329225 0 -4.7759072152 0.6387635173 3.8699923246 0 -5.2337665492 -1.8766752395 0.3993098006 0 -5.557533109 -1.4935820824 2.8417920929 0 -2.1355307403 1.8358345591 -1.1647107279 0 -2.2094177759 2.2300937175 -2.4499566626 0 -1.2657783832 1.9702296099 -3.5837159779 0 -0.3473434992 1.4458185848 -3.2954296864 0 -1.7639255546 1.3755183978 -4.3679208607 0 -0.9778506731 2.9240654036 -4.0560811118 0 -1.0292873116 0.9587215343 -0.5691609045 0 -1.2973435199 0.7931667038 0.4856029641 0 0.3261278032 1.6752041038 -0.5441776366 0 0.6237333359 2.0682974814 -1.5296891901 0 0.4422638221 2.7942287034 0.4488738637 0 1.3795446977 3.3970116226 0.3557399481 0 -0.3577253098 3.0447415053 1.3169173758 0 -0.924499999 -0.4261325141 -1.2172636407 0 -0.5972897255 -0.3764063395 -2.2658088098 0 -0.1981715472 -1.0481630852 -0.6705640717 0 -1.8945392358 -0.9437596441 -1.1924276742 0 1.1317822974 0.9673441639 -0.2693844002