Gaussian 16 GINC-PRECISION-3680 MANUEL Optimizacion agua EM64L-G16RevC.01 10-Sep-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 2 C2V[C2(O),SGV(H2)] RM06L Gen Freq #p M06L gen integral=grid=ultrafine freq=noraman 15.9994 0 1 AuxInfo=1/0/N:1;2;3/rA:3nO0H0H0/rB:;;/rC:0,0,.1203;0,.7512,-.4811;0,-.7512,-.4811; g16 Output=agua-freq.log mem=2GB nprocshared=2 #p M06L gen integral=grid=ultrafine freq=noraman 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,71=2,74=-53,75=-5,140=1/1,2,3 4//1 5/5=2,38=5,98=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=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 Optimizacion agua 1 2 3 16 1 1 15.9949146 1.0078250 1.0078250 0 1 1 -0.0000000 -0.0000000 -0.0000000 (Enter /home/manuel/bin/g16_C01-legacy/l101.exe) Berny optimization. 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. One-electron integral symmetry used in STVInt NBasis= 24 RedAO= T EigKep= 3.75D-02 NBF= 11 2 4 7 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 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. 0.15659 0.81212 0.99275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000082 0.000178 0.000096 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.288088e-08 Optimization completed. -- Stationary point found. 1 (5D, 7F) 1 2 3 Def2SVP 0.10000e-02 0.10000e-05 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 3 3 2 2.25e+00 60 F 0 0 0 15.9994 AuxInfo=1/0/N:1;2;3/rA:3nO0H0H0/rB:;;/rC:0,0,.1203;0,.7512,-.4811;0,-.7512,-.4811; 0.000000 0.962287 0.000000 0.962287 1.502486 0.000000 H2O C2V 4 C2V 4 C2 2 0 0 0 15.9994 AuxInfo=1/0/N:1;2;3/rA:3nO0H0H0/rB:;;/rC:0,0,.1203;0,.7512,-.4811;0,-.7512,-.4811; 780.6973819 444.2640631 283.1401693 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= 25 25 25 25 25 MxSgAt= 3 MxSgA2= 3. 1 = 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1)|(A1)|(B2)|(A1)|(B1)|Virtual|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(A2)|(A1)|(A1)|(B2) Closed 1 0 1 -76.2787343856823 -76.2990740740036 -0.020339688321 -76.3499661907914 -0.050892116788 -76.3500331926172 -0.000067001826 -76.3500347043934 -0.000001511776 -76.3500218304724 0.000012873921 -76.3500218456023 -0.000000015130 -76.3500218456739 -0.000000000072 -76.3500218456949 -0.000000000021 -76.3500218457042 -0.000000000009 -76.3500218457 10 7.586443147040e+01 -1.988675753887e+02 3.750226184702e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 268435456 LenX= 268419660 LenY= 268418594 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 3. Will process 4 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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. 874 words used for storage of precomputed grid. Keep J ints in memory in symmetry-blocked form, NReq=1771088. 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= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 268435456 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.06D-15 1.11D-08 XBig12= 3.62D+00 1.34D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.06D-15 1.11D-08 XBig12= 4.88D-01 3.49D-01. 9 vectors produced by pass 2 Test12= 1.06D-15 1.11D-08 XBig12= 2.01D-03 1.71D-02. 9 vectors produced by pass 3 Test12= 1.06D-15 1.11D-08 XBig12= 1.81D-06 5.26D-04. 6 vectors produced by pass 4 Test12= 1.06D-15 1.11D-08 XBig12= 2.16D-09 2.55D-05. 3 vectors produced by pass 5 Test12= 1.06D-15 1.11D-08 XBig12= 4.36D-13 3.48D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 45 with 9 vectors. FullF1: Do perturbations 1 to 9. Isotropic polarizability for W= 0.000000 5.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 3.097 -0.000 6.935 -0.000 -0.000 5.339 3.497 0.000 9.372 0.000 0.000 7.310 (Enter /home/manuel/bin/g16_C01-legacy/l716.exe) PT3S 2025-09-10T15:41:59.000 -18.95766 -0.95537 -0.47521 -0.33325 -0.25132 0.05326 0.12619 0.54577 0.61165 0.91690 0.92387 1.00842 1.09289 1.35301 1.39458 1.55039 1.81797 2.22462 2.27364 2.98705 3.01436 3.21427 3.53499 3.89170 1-A1. Mulliken charges: 1 1 2 3 O H H -0.330357 0.165179 0.165179 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 -0.00000 1-A1. -2.92187821e-17 2.81892565e-18 -7.92959127e-01 3.09693753e+00 -1.03688632e-12 6.93491643e+00 -1.12057778e-12 -7.34547839e-14 5.33857831e+00 -89.5747 -70.1188 -67.2719 -0.0029 -0.0022 -0.0021 1683.5948 3859.6616 3971.7430 1 2 3 A1 A1 B2 1683.5948 3859.6616 3971.7430 1.0805 1.0472 1.0800 1.8044 9.1916 10.0378 59.3113 10.7838 46.8689 -0.00 -0.00 -0.07 0.00 0.44 0.55 0.00 -0.44 0.55 0.00 0.00 0.05 0.00 0.58 -0.41 -0.00 -0.58 -0.41 -0.00 -0.07 0.00 -0.00 0.55 -0.44 0.00 0.55 0.44 8 1 1 298.150 1.00000 1 2 3 8 1 1 15.99491 1.00783 1.00783 18.01056 2.31170 4.06232 6.37402 0.0 0.0 1.0 1.0 0.0 -0.0 0.0 1.0 0.0 asymmetric 2 37.46757 21.32131 13.58859 780.69738 444.26406 283.14017 56912.3 2422.32 5553.19 5714.45 0.021677 0.024512 0.025456 0.004025 -76.328345 -76.325510 -76.324566 -76.345997 15.381 6.000 45.105 0.000 0.000 0.000 0.889 2.981 34.608 0.889 2.981 10.491 13.604 0.039 0.005 0.140812e-01 -1.851361 -4.262917 0.131598e+09 8.119249 18.695261 0.107033e-09 -9.970482 -22.957882 0.100030e+01 0.000129 0.000296 0.100000e+01 0.000000 0.000000 0.300431e+07 6.477745 14.915559 0.437900e+02 1.641375 3.779406 Optimizacion agua ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 -2.0155 2.0155 -7.0025 -4.2951 -5.8918 0.0000 0.0000 0.0000 -1.2727 1.4347 -0.1620 0.0000 0.0000 0.0000 0.0000 0.0000 -1.1505 -0.0000 0.0000 -0.3027 0.0000 -0.0000 -1.1591 -0.0000 -4.8197 -5.8049 -6.0172 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -2.0235 -1.8620 -1.6287 0.0000 0.0000 -0.0000 (A1)|(A1)|(B2)|(A1)|(B1)|Virtual|(A1)|(B2)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(A2)|(A1)|(A1)|(B2) 0 1-A1 -76.3500218 8.021E-9 8.216E-5 0.0216768 0.0245116 -76.3255103 -76.3245661 -76.3459969 -0.9462418,1.0666903,-0.1204486,0.,0.,0. C02V [C2(O1),SGV(H2)] 0. 0. -0.7929591 -0.6981381 0. 0. 0. -0.4874935 0. 0. 0. -0.3485415 0.349069 0. 0. 0. 0.2437468 0.0451048 0. 0.0844172 0.1742708 0.349069 0. 0. 0. 0.2437468 -0.0451048 0. -0.0844172 0.1742708 3.0969375|0.|6.9349164|0.|0.|5.3385783 -0.000000000 -0.000000000 0.000158181 -0.000000000 0.000107741 -0.000079091 0.000000000 -0.000107741 -0.000079091 15.9994 AuxInfo=1/0/N:1;2;3/rA:3nO0H0H0/rB:;;/rC:0,0,.1203;0,.7512,-.4811;0,-.7512,-.4811;