Gaussian 16 GINC-C205-11 USCCQMOM Title Card Required ES64L-G16RevC.01 3-Jun-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 3 C1[X(H2O)] RM06L Gen Freq #p freq=noraman gen integral=grid=ultrafine m06l scf=(intrep,xqc,maxconventionalcycles=150) 15.9994 0 1 AuxInfo=1/0/N:1;2;3/rA:3nO0H0H0/rB:;;/rC:0,.1203,0;.7512,-.4811,0;-.7512,-.4811,0; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/7482108/usccqmom.JrBSynmt9U/Gau-150316.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/7482108/usccqmom.JrBSynmt9U/" #p freq=noraman gen integral=grid=ultrafine m06l scf=(intrep,xqc,maxco 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=2,8=3,13=1,17=20,38=5,85=150,98=1/2,8 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 Title Card Required 1 2 3 16 1 1 15.9949146 1.0078250 1.0078250 0 1 1 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/cesga/2020/software/Core/g16/c1/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= 24 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 24 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| 0.000157 0.000082 0.000176 0.000095 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.247516e-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 3 1.00e+00 60 F 0 0 0 15.9994 AuxInfo=1/0/N:1;2;3/rA:3nO0H0H0/rB:;;/rC:0,.1203,0;.7512,-.4811,0;-.7512,-.4811,0; 0.000000 0.962288 0.000000 0.962288 1.502488 0.000000 H2O C1 1 C1 1 C1 1 0 0 0 15.9994 AuxInfo=1/0/N:1;2;3/rA:3nO0H0H0/rB:;;/rC:0,.1203,0;.7512,-.4811,0;-.7512,-.4811,0; 780.6973818 444.2628801 283.1396888 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 Closed 1 0 1 -76.2787344394153 -76.2990740560321 -0.020339616617 -76.3499661910624 -0.050892135030 -76.3500331932071 -0.000067002145 -76.3500347049926 -0.000001511785 -76.3500218308783 0.000012874114 -76.3500218460079 -0.000000015130 -76.3500218460796 -0.000000000072 -76.3500218461005 -0.000000000021 -76.3500218461099 -0.000000000009 -76.3500218461 10 7.586442884734e+01 -1.988675595789e+02 3.750225626830e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 805306368 LenX= 805259266 LenY= 805258200 Requested convergence on RMS density matrix=1.00D-08 within 150 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. 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 canonical form, NReq=6933210. 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 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 805306368 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 7.92D-16 8.33D-09 XBig12= 3.62D+00 1.34D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.92D-16 8.33D-09 XBig12= 4.88D-01 3.49D-01. 9 vectors produced by pass 2 Test12= 7.92D-16 8.33D-09 XBig12= 2.01D-03 1.71D-02. 9 vectors produced by pass 3 Test12= 7.92D-16 8.33D-09 XBig12= 1.81D-06 5.26D-04. 6 vectors produced by pass 4 Test12= 7.92D-16 8.33D-09 XBig12= 2.16D-09 2.55D-05. 4 vectors produced by pass 5 Test12= 7.92D-16 8.33D-09 XBig12= 4.36D-13 3.48D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 46 with 9 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 5.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 6.935 0.000 5.339 0.000 -0.000 3.097 9.372 0.000 7.310 0.000 -0.000 3.497 (Enter /opt/cesga/2020/software/Core/g16/c1/l716.exe) PT8.700S Mon Jun 3 07:42:54 2024 -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-A. Mulliken charges: 1 1 2 3 O H H -0.330358 0.165179 0.165179 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 0.00000 2.19483094e-10 -7.92958956e-01 7.25334856e-06 6.93493312e+00 5.45115818e-10 5.33858213e+00 7.91468039e-05 -2.05266275e-05 3.09693716e+00 -89.5189 -70.0278 -67.1680 0.0018 0.0026 0.0027 1683.5958 3859.6505 3971.7326 1 2 3 A A A 1683.5958 3859.6505 3971.7325 1.0805 1.0472 1.0800 1.8044 9.1916 10.0377 59.3114 10.7838 46.8690 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 0.00 8 1 1 298.150 1.00000 1 2 3 8 1 1 15.99491 1.00783 1.00783 18.01056 2.31170 4.06233 6.37403 1.0 -0.0 -2.0E-5 0.0 1.0 1.0E-5 2.0E-5 -1.0E-5 1.0 asymmetric 1 37.46757 21.32126 13.58856 780.69738 444.26288 283.13969 56912.2 2422.32 5553.18 5714.44 0.021677 0.024512 0.025456 0.003370 -76.328345 -76.325510 -76.324566 -76.346651 15.381 6.000 46.482 0.000 0.000 0.000 0.889 2.981 34.608 0.889 2.981 11.869 13.604 0.039 0.005 0.281638e-01 -1.550309 -3.569718 0.263196e+09 8.420280 19.388411 0.107038e-09 -9.970460 -22.957833 0.100030e+01 0.000129 0.000296 0.100000e+01 0.000000 0.000000 0.300431e+07 6.477745 14.915559 0.875803e+02 1.942406 4.472556 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -2.0155 0.0000 2.0155 -4.2951 -5.8918 -7.0025 0.0000 0.0001 -0.0000 1.4347 -0.1620 -1.2727 0.0000 0.0001 -0.0000 0.0000 -1.1505 0.0000 -0.0000 -1.1591 0.0000 0.0000 -0.3027 0.0000 -0.0000 -5.8049 -6.0172 -4.8197 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -1.6287 -2.0235 -1.8620 -0.0000 0.0000 -0.0000 (A)|(A)|(A)|(A)|(A)|Virtual|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -76.3500218 8.021E-9 8.168E-5 0.0216767 0.0245115 -76.3255103 -76.3245661 -76.3466514 1.0666935,-0.1204502,-0.9462432,0.,0.0000415,-0.0000076 C01 [X(H2O1)] 0. -0.792959 0.0000073 -0.4874934 0. 0.0000043 0. -0.3485414 -0.0000032 0.0000045 -0.0000032 -0.6981379 0.2437467 0.0451049 -0.0000026 0.084417 0.1742707 0.0000033 -0.000003 0.0000025 0.349069 0.2437467 -0.0451049 -0.0000017 -0.084417 0.1742707 -0.0000002 -0.0000015 0.0000007 0.349069 6.9349331|0.|5.3385821|0.0000791|-0.0000205|3.0969372 0.000000000 0.000157395 -0.000000004 0.000106978 -0.000078698 0.000000009 -0.000106979 -0.000078698 -0.000000005 15.9994 AuxInfo=1/0/N:1;2;3/rA:3nO0H0H0/rB:;;/rC:0,.1203,0;.7512,-.4811,0;-.7512,-.4811,0;