Gaussian 09 GINC-ALMANZOR MANU Title Card Required AM64L-G09RevD.01 31-Oct-2025 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 39 C1[X(C7H6O2)] RM062X Gen Freq #p freq=noraman gen integral=grid=ultrafine m062x scrf(solvent=acetonitrile,SMD) 116.07369999999999 0 1 AuxInfo=1/0/N:3,2,4,1,5,13,6,15,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1/rA:15nC3C3C3C3C3C3HHHHHOC3HO1/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;s12;s13;s13;/rC:-.5972,-1.2913,-.0417;-1.9317,-1.0813,.3026;-2.4677,.2047,.2831;-1.6707,1.2886,-.0851;-.3373,1.0935,-.436;.1749,-.1974,-.4047;-.1575,-2.2833,-.0363;-2.5502,-1.9268,.585;-3.5069,.3632,.5519;-2.0868,2.2906,-.103;.2987,1.9224,-.7303;1.495,-.4282,-.8105;2.4855,-.0531,.0192;3.4542,-.2762,-.4424;2.3317,.4441,1.1043; g16 Output=acn-opt-m062x-ph-formate-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 12 12 12 12 12 12 1 1 1 1 1 16 12 1 16 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 15.9949146 0 0 0 0 0 0 1 1 1 1 1 0 0 1 0 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= 164 RedAO= T EigKep= 4.65D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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. 0.00053 0.00355 0.00446 0.01493 0.01557 0.03006 0.03434 0.04630 0.04850 0.05156 0.05643 0.06488 0.07490 0.08305 0.09804 0.10137 0.12575 0.18286 0.18630 0.20051 0.20098 0.23041 0.26146 0.26502 0.29717 0.42093 0.45578 0.56206 0.66280 0.70129 0.80869 0.90001 0.91532 1.04980 1.12642 1.17524 1.32669 1.37931 1.81795 Angle between quadratic step and forces= 74.78 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000009 0.018913 0.004066 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.481762e-07 (5D, 7F) 12 15 6-31+G(d,p) 1 2 3 4 5 6 13 7 8 9 10 11 14 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 15 15 15 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 0 116.07369999999999 AuxInfo=1/0/N:3,2,4,1,5,13,6,15,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1/rA:15nC3C3C3C3C3C3HHHHHOC3HO1/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;s12;s13;s13;/rC:-.5972,-1.2913,-.0417;-1.9317,-1.0813,.3026;-2.4677,.2047,.2831;-1.6707,1.2886,-.0851;-.3373,1.0935,-.436;.1749,-.1974,-.4047;-.1575,-2.2833,-.0363;-2.5502,-1.9269,.585;-3.5069,.3632,.5519;-2.0868,2.2906,-.103;.2987,1.9224,-.7303;1.495,-.4282,-.8105;2.4856,-.0531,.0192;3.4542,-.2762,-.4424;2.3317,.4441,1.1043; 0.000000 1.394039 0.000000 2.417034 1.393373 0.000000 2.794643 2.415535 1.394834 0.000000 2.431123 2.795929 2.417726 1.392483 0.000000 1.387238 2.391447 2.760060 2.390955 1.389236 0.000000 1.085099 2.169633 3.410136 3.879493 3.405129 2.144033 0.000000 2.147284 1.085060 2.154440 3.400273 3.880983 3.375881 2.497623 0.000000 3.399353 2.151732 1.085019 2.152576 3.399276 3.845078 4.309069 2.482086 0.000000 3.879722 3.399706 2.155209 1.085079 2.145783 3.375865 4.964544 4.298242 2.481961 0.000000 3.406573 3.881173 3.410289 2.167104 1.085438 2.148301 4.286914 4.966198 4.307787 2.493874 0.000000 2.390274 3.661628 4.159235 3.673572 2.411081 1.400209 2.602201 4.533997 5.244127 4.552076 2.638755 0.000000 3.322690 4.544135 4.966945 4.368699 3.080701 2.353643 3.458661 5.402773 6.030426 5.139470 3.040912 1.345430 0.000000 4.195799 5.496383 5.985452 5.370318 4.031324 3.280423 4.151791 6.311318 7.060672 6.116003 3.856684 1.999213 1.095907 0.000000 3.592091 4.598395 4.874950 4.259891 3.149233 2.709270 3.864629 5.451950 5.865142 4.938576 3.111967 2.264305 1.203461 2.042305 0.000000 C7H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.07369999999999 AuxInfo=1/0/N:3,2,4,1,5,13,6,15,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1/rA:15nC3C3C3C3C3C3HHHHHOC3HO1/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;s12;s13;s13;/rC:-.5972,-1.2913,-.0417;-1.9317,-1.0813,.3026;-2.4677,.2047,.2831;-1.6707,1.2886,-.0851;-.3373,1.0935,-.436;.1749,-.1974,-.4047;-.1575,-2.2833,-.0363;-2.5502,-1.9269,.585;-3.5069,.3632,.5519;-2.0868,2.2906,-.103;.2987,1.9224,-.7303;1.495,-.4282,-.8105;2.4856,-.0531,.0192;3.4542,-.2762,-.4424;2.3317,.4441,1.1043; 3.8466973 1.1828727 1.0456849 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= 173 173 173 173 173 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -420.462143306073 -420.549702745853 -0.087559439779 -420.637360471640 -0.087657725787 -420.646952283923 -0.009591812283 -420.648107655291 -0.001155371368 -420.648153049849 -0.000045394559 -420.648156875892 -0.000003826043 -420.648157207644 -0.000000331752 -420.648157268506 -0.000000060862 -420.648157271868 -0.000000003362 -420.648157272512 -0.000000000644 -420.648157272534 -0.000000000022 -420.648157272538 -0.000000000004 -420.648157273 13 4.179131951497e+02 -1.798204675453e+03 5.511737926113e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=96505309. IVT= 111701 IEndB= 111701 NGot= 3221225472 MDV= 3129576557 LenX= 3129576557 LenY= 3129546187 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 3221225154 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=96666074. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 8.80D-15 2.08D-09 XBig12= 5.74D+01 4.16D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.80D-15 2.08D-09 XBig12= 4.71D+00 4.00D-01. 45 vectors produced by pass 2 Test12= 8.80D-15 2.08D-09 XBig12= 5.42D-02 4.10D-02. 45 vectors produced by pass 3 Test12= 8.80D-15 2.08D-09 XBig12= 4.77D-04 3.16D-03. 45 vectors produced by pass 4 Test12= 8.80D-15 2.08D-09 XBig12= 2.49D-06 2.01D-04. 45 vectors produced by pass 5 Test12= 8.80D-15 2.08D-09 XBig12= 9.15D-09 1.64D-05. 29 vectors produced by pass 6 Test12= 8.80D-15 2.08D-09 XBig12= 2.90D-11 5.82D-07. 3 vectors produced by pass 7 Test12= 8.80D-15 2.08D-09 XBig12= 7.91D-14 2.97D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 302 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.798 -1.605 113.640 -15.190 -3.590 58.976 111.621 -1.625 106.383 -14.330 -1.245 62.723 (Enter /home/prog/g09/l716.exe) PT4465.600S 2025-10-31T12:05:39.000 -19.70536 -19.65233 -10.69141 -10.61504 -10.55395 -10.55348 -10.55241 -10.55224 -10.54829 -1.25215 -1.16138 -0.96439 -0.85647 -0.84852 -0.75513 -0.69997 -0.65773 -0.61636 -0.59237 -0.56469 -0.55877 -0.51569 -0.50173 -0.48872 -0.48389 -0.43727 -0.42137 -0.41787 -0.38641 -0.37194 -0.31141 -0.30387 0.02601 0.02752 0.04849 0.12547 0.13438 0.14232 0.15425 0.15978 0.19256 0.20040 0.20529 0.21103 0.21951 0.22384 0.24569 0.25665 0.27934 0.28558 0.31496 0.34748 0.36876 0.38224 0.39519 0.41708 0.48262 0.54958 0.58155 0.58845 0.63307 0.64017 0.64894 0.65468 0.66851 0.67326 0.69649 0.69788 0.72863 0.74532 0.75420 0.79569 0.80988 0.83634 0.87090 0.89074 0.89518 0.91465 0.93954 0.95358 0.95891 1.00149 1.02959 1.04723 1.08144 1.10647 1.13421 1.15218 1.19313 1.20416 1.21739 1.23555 1.24902 1.27745 1.29689 1.31548 1.35981 1.40409 1.43284 1.45591 1.46520 1.47073 1.47497 1.48810 1.56821 1.63460 1.70168 1.73628 1.80329 1.81270 1.84120 1.85826 1.88653 1.93079 1.93829 1.95774 1.96826 1.98567 1.99716 2.02934 2.03661 2.05421 2.06898 2.11259 2.14175 2.22980 2.25522 2.27457 2.30944 2.33459 2.35560 2.40511 2.41262 2.41472 2.43833 2.46845 2.49327 2.52637 2.53323 2.54534 2.55622 2.58096 2.62235 2.64549 2.68101 2.71654 2.74280 2.76875 2.80129 2.83984 2.90760 2.94098 3.05104 3.05984 3.11290 3.19914 3.21924 3.24051 3.24883 3.38101 3.43394 3.51555 3.53951 3.92674 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C H H H H H O C H O -0.145436 -0.160071 -0.137498 -0.160970 -0.137729 0.294296 0.176179 0.164683 0.159107 0.164788 0.175785 -0.511181 0.498093 0.181320 -0.561367 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 15 C C C C C C O C O 0.030743 0.004613 0.021609 0.003818 0.038056 0.294296 -0.511181 0.679412 -0.561367 0.00000 -4.77294205e-01 -2.68615742e-01 -6.82022358e-01 1.28797585e+02 -1.60537725e+00 1.13639958e+02 -1.51897869e+01 -3.59049906e+00 5.89762266e+01 -16.2221 -0.0013 -0.0011 0.0003 5.9341 23.8501 40.2746 119.6745 214.6566 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.4708 119.6218 214.5553 275.3122 422.7639 453.0305 499.6183 523.0571 623.9074 706.9047 752.0245 789.4836 864.0402 865.1370 955.2539 1005.5493 1018.0042 1030.1623 1056.9637 1059.7028 1103.0302 1163.7247 1168.3258 1185.1471 1246.4255 1329.2672 1349.4304 1423.5938 1503.7031 1539.3263 1680.5332 1688.8079 1835.4743 3157.3279 3226.5379 3232.7624 3238.3909 3243.3628 3249.3517 6.4070 6.6105 2.5376 5.0527 2.9658 5.2326 5.6487 3.8929 6.4313 2.6305 1.8628 3.9597 2.4559 1.4899 1.5691 1.3539 5.8855 1.2887 2.0719 1.6267 1.3868 2.3148 1.1058 1.4253 5.8395 1.7420 3.1627 1.1559 2.4711 2.4802 6.3977 7.0240 9.3988 1.0963 1.0869 1.0899 1.0935 1.0971 1.0999 0.0056 0.0557 0.0688 0.2256 0.3123 0.6327 0.8308 0.6275 1.4750 0.7745 0.6207 1.4541 1.0803 0.6570 0.8436 0.8066 3.5936 0.8058 1.3637 1.0763 0.9942 1.8470 0.8893 1.1795 5.3451 1.8135 3.3932 1.3802 3.2920 3.4625 10.6456 11.8031 18.6561 6.4391 6.6670 6.7110 6.7566 6.7999 6.8423 1.9731 6.1052 26.7343 6.9853 0.0189 22.5805 15.1039 7.5671 0.0347 24.7808 75.3413 10.3758 34.3619 11.9964 15.8663 0.1095 10.7377 0.1230 6.6988 0.4766 17.4084 122.7644 0.0496 90.2995 645.0249 1.4812 0.7641 6.7413 6.4816 105.7857 33.1900 13.3311 518.8715 30.5680 0.4847 4.6122 7.6903 4.3459 4.4791 0.13 0.09 0.13 0.13 0.02 0.19 0.02 -0.03 0.04 -0.10 -0.01 -0.16 -0.10 0.06 -0.21 0.01 0.10 -0.07 0.21 0.12 0.24 0.22 0.01 0.35 0.02 -0.08 0.08 -0.19 -0.05 -0.26 -0.19 0.07 -0.35 0.01 0.20 -0.12 -0.02 -0.04 0.02 0.00 0.11 -0.01 -0.07 -0.35 0.16 0.02 -0.05 -0.14 0.08 0.02 0.06 0.17 0.06 0.22 0.16 0.02 0.09 0.09 -0.05 -0.12 0.03 -0.08 -0.19 -0.03 -0.07 -0.20 0.07 0.06 0.14 0.23 0.12 0.42 0.22 0.05 0.19 0.12 -0.09 -0.16 0.06 -0.07 -0.09 -0.13 0.05 0.09 -0.01 0.14 0.30 -0.41 0.08 0.04 -0.04 -0.05 0.07 -0.05 0.02 0.00 0.00 0.04 -0.06 0.06 0.01 -0.02 0.06 -0.07 0.05 0.01 -0.09 0.06 -0.09 -0.08 0.11 -0.10 0.06 -0.01 -0.01 0.08 -0.13 0.11 0.03 -0.05 0.12 -0.11 0.06 0.00 -0.02 -0.01 -0.01 0.25 -0.12 0.01 0.80 -0.35 -0.03 -0.11 0.04 0.14 0.05 0.22 0.08 -0.01 0.02 0.00 -0.05 -0.22 0.04 0.01 0.04 0.10 0.07 0.24 0.06 0.05 0.10 0.20 0.08 0.31 0.08 -0.02 -0.02 -0.09 -0.11 -0.51 0.01 0.00 0.03 0.12 0.09 0.36 -0.03 0.00 -0.13 -0.07 -0.11 -0.06 -0.02 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