Gaussian 09 GINC-ALMANZOR MANU Title Card Required AM64L-G09RevD.01 31-Oct-2025 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 48 C1[X(C7H8O3)] RM062X Gen Freq #p freq=noraman gen integral=grid=ultrafine m062x scrf(solvent=acetonitrile,SMD) 132.07309999999998 0 1 AuxInfo=1/0/N:3,2,4,1,5,13,6,17,12,16/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:18nC3C3C3C3C3C3HHHHHOCHHOOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;s12;s13;s13;s13;s16;s17;/rC:1.633,-1.244,-.1486;2.8527,-.5818,-.2183;2.914,.8039,-.0631;1.7409,1.5188,.1563;.5066,.8705,.2218;.4648,-.515,.0754;1.567,-2.3213,-.2622;3.7594,-1.1527,-.392;3.867,1.3193,-.1171;1.7737,2.5977,.2716;-.3986,1.4475,.3719;-.6926,-1.2614,.1345;-1.8648,-.6357,.5272;-2.5841,-1.4175,.7795;-1.7121,.0474,1.3715;-2.3345,.0978,-.6071;-3.5359,.7293,-.1856;-3.2517,1.6523,-.0616; g16 Output=acn-opt-m062x-anisyl-OOH-conf1-freq.log nprocshared=12 mem=24GB #p freq=noraman gen integral=grid=ultrafine m062x scrf(solvent=acetoni 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,25=1,30=1,70=32201,71=2,72=2,74=-55,75=-5,140=1/1,2,3 4//1 5/5=2,38=5,53=2,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 1 1 1 1 1 16 12 1 1 16 16 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 0 1 1 0 0 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 (Enter /home/prog/g09/l101.exe) Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 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. NBasis= 192 RedAO= T EigKep= 4.59D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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. 0.00031 0.00065 0.00311 0.00526 0.00911 0.01199 0.01592 0.02379 0.02903 0.03039 0.03907 0.04878 0.05147 0.05535 0.05973 0.07164 0.07861 0.08801 0.09649 0.10128 0.10794 0.12484 0.14986 0.18336 0.18599 0.19663 0.20120 0.21846 0.23038 0.27827 0.28681 0.37083 0.44757 0.47056 0.62352 0.66154 0.69863 0.71866 0.81052 0.89095 0.92485 0.95905 1.01156 1.04404 1.12706 1.17325 1.33014 1.36964 Angle between quadratic step and forces= 85.38 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.003849 0.001141 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.821639e-09 (5D, 7F) 12 16 17 6-31+G(d,p) 1 2 3 4 5 6 13 7 8 9 10 11 14 15 18 6-31G(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 18 18 18 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07309999999998 AuxInfo=1/0/N:3,2,4,1,5,13,6,17,12,16/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:18nC3C3C3C3C3C3HHHHHOCHHOOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;s12;s13;s13;s13;s16;s17;/rC:1.633,-1.244,-.1486;2.8526,-.5818,-.2183;2.914,.8039,-.0631;1.7409,1.5188,.1564;.5066,.8705,.2219;.4648,-.515,.0754;1.567,-2.3214,-.2622;3.7594,-1.1527,-.392;3.867,1.3193,-.1171;1.7737,2.5977,.2716;-.3986,1.4475,.3719;-.6926,-1.2614,.1345;-1.8649,-.6357,.5272;-2.5841,-1.4175,.7795;-1.7121,.0474,1.3715;-2.3345,.0978,-.6071;-3.5359,.7293,-.1856;-3.2517,1.6523,-.0616; 0.000000 1.389549 0.000000 2.417049 1.395717 0.000000 2.781667 2.405978 1.391144 0.000000 2.424252 2.794040 2.425102 1.395773 0.000000 1.395086 2.406729 2.785158 2.402362 1.393819 0.000000 1.085368 2.163540 3.409021 3.866836 3.398046 2.142851 0.000000 2.142184 1.085472 2.156642 3.392872 3.879487 3.388079 2.487785 0.000000 3.400324 2.157156 1.084807 2.152872 3.407162 3.869964 4.308773 2.489535 0.000000 3.867136 3.393097 2.151715 1.085503 2.142704 3.382356 4.952244 4.295165 2.483432 0.000000 3.412113 3.877756 3.402475 2.151575 1.083928 2.164439 4.297693 4.963195 4.295507 2.460073 0.000000 2.342875 3.627012 4.160792 3.694879 2.447572 1.378509 2.527248 4.484337 5.245343 4.581901 2.735093 0.000000 3.614108 4.776338 5.025780 4.216792 2.825912 2.376161 3.904139 5.722240 6.090302 4.874354 2.552209 1.385552 0.000000 4.321523 5.590362 5.989475 5.264624 3.885666 3.256732 4.374235 6.456169 7.064778 5.947275 3.626388 2.004517 1.091858 0.000000 3.894668 4.874462 4.902185 3.945279 2.630955 2.595260 4.362687 5.872595 5.912744 4.456957 2.164411 2.069431 1.096773 1.804677 0.000000 4.213285 5.245892 5.323624 4.383054 3.058763 2.945766 4.603610 6.224560 6.339634 4.888621 2.554929 2.256794 1.430161 2.069141 2.074829 0.000000 5.532878 6.521753 6.451462 5.346496 4.065421 4.197863 5.945764 7.536920 7.426702 5.647249 3.266335 3.485590 2.272379 2.538924 2.493107 1.421207 0.000000 5.679448 6.502174 6.223748 4.999141 3.849183 4.304443 6.249001 7.558551 7.126703 5.124359 2.893045 3.882857 2.739521 3.252201 2.645668 1.885529 0.973680 0.000000 C7H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07309999999998 AuxInfo=1/0/N:3,2,4,1,5,13,6,17,12,16/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:18nC3C3C3C3C3C3HHHHHOCHHOOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;s12;s13;s13;s13;s16;s17;/rC:1.633,-1.244,-.1486;2.8526,-.5818,-.2183;2.914,.8039,-.0631;1.7409,1.5188,.1564;.5066,.8705,.2219;.4648,-.515,.0754;1.567,-2.3214,-.2622;3.7594,-1.1527,-.392;3.867,1.3193,-.1171;1.7737,2.5977,.2716;-.3986,1.4475,.3719;-.6926,-1.2614,.1345;-1.8649,-.6357,.5272;-2.5841,-1.4175,.7795;-1.7121,.0474,1.3715;-2.3345,.0978,-.6071;-3.5359,.7293,-.1856;-3.2517,1.6523,-.0616; 3.4550390 0.7427952 0.6340301 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= 202 202 202 202 202 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -496.770873410491 -496.858935553311 -0.088062142820 -496.935591269483 -0.076655716172 -496.941149950871 -0.005558681388 -496.942056170986 -0.000906220115 -496.942078800506 -0.000022629520 -496.942082577726 -0.000003777220 -496.942082831264 -0.000000253537 -496.942082881643 -0.000000050379 -496.942082884813 -0.000000003170 -496.942082885486 -0.000000000673 -496.942082885540 -0.000000000053 -496.942082885538 0.000000000001 -496.942082886 13 4.937448289214e+02 -2.181813161425e+03 6.809446496772e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=177230425. IVT= 144893 IEndB= 144893 NGot= 3221225472 MDV= 3049427924 LenX= 3049427924 LenY= 3049386679 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. MDV= 3221225096 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=177851922. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.01D-14 1.75D-09 XBig12= 6.72D+01 4.42D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.01D-14 1.75D-09 XBig12= 5.51D+00 3.02D-01. 54 vectors produced by pass 2 Test12= 1.01D-14 1.75D-09 XBig12= 1.02D-01 4.98D-02. 54 vectors produced by pass 3 Test12= 1.01D-14 1.75D-09 XBig12= 8.50D-04 4.24D-03. 54 vectors produced by pass 4 Test12= 1.01D-14 1.75D-09 XBig12= 3.66D-06 2.58D-04. 54 vectors produced by pass 5 Test12= 1.01D-14 1.75D-09 XBig12= 1.21D-08 1.48D-05. 35 vectors produced by pass 6 Test12= 1.01D-14 1.75D-09 XBig12= 3.47D-11 8.83D-07. 3 vectors produced by pass 7 Test12= 1.01D-14 1.75D-09 XBig12= 8.75D-14 3.55D-08. 1 vectors produced by pass 8 Test12= 1.01D-14 1.75D-09 XBig12= 2.30D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 363 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.864 -1.181 129.524 -10.587 7.642 56.819 130.694 -0.365 120.431 -8.713 7.349 56.820 (Enter /home/prog/g09/l716.exe) PT6767.400S 2025-10-31T08:29:12.000 -19.70957 -19.70851 -19.68512 -10.64984 -10.61298 -10.54943 -10.54882 -10.54806 -10.54516 -10.54146 -1.27771 -1.20668 -1.02634 -0.95659 -0.85040 -0.84263 -0.77220 -0.69479 -0.67480 -0.63247 -0.62293 -0.58684 -0.56257 -0.55334 -0.51832 -0.50268 -0.49261 -0.48473 -0.47380 -0.44021 -0.41813 -0.41154 -0.39540 -0.38367 -0.35780 -0.30776 -0.28363 0.02869 0.04177 0.06364 0.10488 0.12958 0.14159 0.14395 0.15623 0.17654 0.18782 0.18818 0.20237 0.21663 0.21828 0.22820 0.23309 0.23788 0.25362 0.25984 0.27729 0.28197 0.29110 0.30947 0.32685 0.35274 0.36789 0.37818 0.39703 0.40866 0.43483 0.46258 0.55352 0.58440 0.59401 0.62965 0.64093 0.65080 0.65673 0.66350 0.66957 0.67538 0.70569 0.74493 0.75969 0.77279 0.80414 0.82204 0.86379 0.88692 0.89595 0.90219 0.92021 0.93554 0.96055 0.96502 0.97892 1.00586 1.04009 1.05406 1.07714 1.08912 1.11892 1.14201 1.16361 1.16917 1.18232 1.21068 1.22590 1.24575 1.25997 1.28753 1.29680 1.30940 1.31532 1.38337 1.39639 1.42370 1.44894 1.45752 1.47395 1.47626 1.48954 1.50188 1.53301 1.55727 1.64810 1.67624 1.72091 1.77447 1.80726 1.83928 1.85951 1.88340 1.91715 1.93943 1.94917 1.97889 1.97985 1.99343 2.00319 2.01686 2.04043 2.05804 2.06664 2.08777 2.10153 2.13438 2.14544 2.17787 2.21172 2.23060 2.26464 2.31599 2.34426 2.38683 2.40682 2.41210 2.42208 2.44445 2.46744 2.48827 2.49110 2.51687 2.55341 2.57937 2.58568 2.60812 2.61843 2.62805 2.65587 2.66869 2.68113 2.69866 2.75460 2.78868 2.79988 2.82782 2.85538 2.88760 2.94602 2.99607 3.06217 3.07640 3.17457 3.19976 3.22476 3.24350 3.25921 3.32424 3.39050 3.44437 3.46904 3.49355 3.53646 3.92998 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H O C H H O O H -0.173534 -0.156424 -0.151064 -0.160570 -0.167038 0.324061 0.169647 0.158833 0.152072 0.158522 0.169397 -0.563723 0.265247 0.164669 0.149301 -0.268430 -0.489995 0.419027 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 16 17 C C C C C C O C O O -0.003887 0.002409 0.001009 -0.002047 0.002359 0.324061 -0.563723 0.579218 -0.268430 -0.070969 0.00000 4.69305162e-01 9.52771527e-01 9.38611051e-01 1.51863561e+02 -1.18110323e+00 1.29524005e+02 -1.05873052e+01 7.64248143e+00 5.68185047e+01 -27.0739 -13.6637 0.0007 0.0010 0.0013 19.0080 44.8927 57.1108 149.9229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.6239 56.3846 149.5240 212.8370 264.9574 305.3361 348.4651 366.2573 425.8562 523.3824 545.8092 606.8529 636.3776 708.6714 779.4344 809.7208 853.0979 926.4794 998.2227 1013.6966 1020.2457 1034.1849 1063.1197 1095.1365 1115.1060 1157.2626 1167.8334 1178.6542 1200.2572 1275.6556 1308.6206 1345.4996 1361.6547 1403.7824 1460.4546 1507.0337 1545.7600 1548.8466 1679.5945 1689.5483 3082.1730 3167.9382 3224.6779 3230.1816 3238.6100 3247.1120 3255.9680 3760.6531 5.3444 5.3296 4.8369 4.2506 1.2482 2.5839 7.5516 4.2673 3.0208 3.2221 5.4205 5.6526 6.2392 2.2381 1.6206 5.0204 1.2490 1.4124 1.3460 5.2350 1.2841 12.6923 2.1456 7.8998 1.4628 2.7044 1.1556 1.5825 1.2076 1.6787 2.1398 1.7414 2.5116 1.1298 1.2284 2.4896 1.2417 1.9422 6.5110 6.5362 1.0598 1.1090 1.0866 1.0902 1.0944 1.0982 1.0945 1.0687 0.0052 0.0100 0.0637 0.1134 0.0516 0.1419 0.5403 0.3373 0.3228 0.5200 0.9514 1.2265 1.4887 0.6623 0.5801 1.9393 0.5356 0.7143 0.7902 3.1694 0.7875 7.9981 1.4288 5.5822 1.0717 2.1339 0.9286 1.2953 1.0250 1.6095 2.1590 1.8575 2.7437 1.3117 1.5437 3.3313 1.7480 2.7451 10.8219 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