Gaussian 16 GINC-C203-17 USCCQTLE Title Card Required ES64L-G16RevC.01 5-May-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 12 C1[X(CH4O)] RM06 Gen Freq #p freq=noraman M06/gen integral=grid=ultrafine scf=(intrep,xqc,maxconventionalcycles=150) 28.0101 0 1 AuxInfo=1/0/N:1,5/rA:6CHHHOH/rB:s1;s1;s1;s1;s5;/rC:;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/130897/usccqtle.22D32zKj7f/Gau-1157010.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/130897/usccqtle.22D32zKj7f/" #p freq=noraman M06/gen integral=grid=ultrafine scf=(intrep,xqc,maxcon 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=-54,75=-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 4 5 6 12 1 1 1 16 1 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 1 1 1 0 1 -0.0000000 -0.0000000 -0.0000000 -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= 48 RedAO= T EigKep= 1.18D-02 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 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. 0.00542 0.04994 0.08426 0.08847 0.11877 0.12254 0.16851 0.34225 0.70598 0.70972 0.76736 1.02284 Angle between quadratic step and forces= 46.66 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.000045 0.000017 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.825316e-10 Optimization completed. -- Stationary point found. 1 (5D, 7F) 5 1 2 3 4 6 Def2SVP 0.10000e-02 0.10000e-05 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 6 6 6 1.00e+00 60 F 0 0 0 0 0 0 28.0101 AuxInfo=1/0/N:1,5/rA:6CHHHOH/rB:s1;s1;s1;s1;s5;/rC:;;;;;; 0.000000 1.108666 0.000000 1.108665 1.788364 0.000000 1.100988 1.775509 1.775508 0.000000 1.393989 2.099335 2.099335 2.025366 0.000000 1.929107 2.361117 2.361118 2.828232 0.962155 0.000000 CH4O C1 1 C1 1 C1 1 0 0 0 0 0 0 28.0101 AuxInfo=1/0/N:1,5/rA:6CHHHOH/rB:s1;s1;s1;s1;s5;/rC:;;;;;; 127.8053576 25.3059507 24.4123551 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= 50 50 50 50 50 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -115.496512212280 -115.523916701400 -0.027404489120 -115.560280109778 -0.036363408378 -115.560797024409 -0.000516914631 -115.560929510574 -0.000132486165 -115.560931135312 -0.000001624738 -115.560951576084 -0.000020440772 -115.560951602733 -0.000000026649 -115.560951603456 -0.000000000723 -115.560951604490 -0.000000001033 -115.560951604504 -0.000000000014 -115.560951604507 -0.000000000003 -115.560951605 12 1.145640929309e+02 -3.519164663759e+02 8.126197194263e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025832302 LenY= 4025829361 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= 6. Will process 7 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111 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. 1782 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=28538760. 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4026531840 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 1.67D-15 4.76D-09 XBig12= 8.20D+00 1.33D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.67D-15 4.76D-09 XBig12= 4.97D-01 2.40D-01. 18 vectors produced by pass 2 Test12= 1.67D-15 4.76D-09 XBig12= 4.46D-03 1.58D-02. 18 vectors produced by pass 3 Test12= 1.67D-15 4.76D-09 XBig12= 9.96D-06 8.31D-04. 18 vectors produced by pass 4 Test12= 1.67D-15 4.76D-09 XBig12= 1.70D-08 3.95D-05. 12 vectors produced by pass 5 Test12= 1.67D-15 4.76D-09 XBig12= 1.36D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 1.67D-15 4.76D-09 XBig12= 8.24D-15 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 105 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 15.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 17.126 -1.018 15.767 0.000 -0.000 14.058 20.826 -0.814 20.180 -0.000 -0.000 17.296 (Enter /opt/cesga/2020/software/Core/g16/c1/l716.exe) PT81.300S Thu May 5 13:15:40 2022 -19.20525 -10.28765 -1.03192 -0.67934 -0.52005 -0.44566 -0.43510 -0.34007 -0.28328 0.05409 0.09791 0.13405 0.13772 0.20625 0.45460 0.47056 0.48437 0.57638 0.60363 0.62576 0.64754 0.70824 0.94270 0.97029 1.01205 1.19457 1.30179 1.41299 1.46798 1.50890 1.57988 1.69544 1.73727 1.78981 1.85229 1.94064 2.17631 2.25340 2.31472 2.36366 2.61126 2.72271 2.74668 2.95829 3.07739 3.14325 3.32610 3.74404 1-A. Mulliken charges: 1 1 2 3 4 5 6 C H H H O H 0.092357 0.022464 0.022463 0.042810 -0.366256 0.186162 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 C O 0.180094 -0.180094 -0.00000 -2.53153050e-01 -5.95195684e-01 2.50619529e-06 1.71264894e+01 -1.01848508e+00 1.57668576e+01 7.56840262e-07 -1.42247010e-05 1.40579581e+01 -22.3050 0.0008 0.0012 0.0013 12.5901 12.8860 318.1295 1058.8382 1153.1680 1 2 3 4 5 6 7 8 9 10 11 12 A|A|A|A|A|A|A|A|A|A|A|A 317.8304 1058.8379 1153.1680 1165.2459 1341.0293 1436.1935 1446.9429 1477.8629 2960.8026 3031.8134 3111.4134 3897.0653 1.0689 1.1088 5.6373 1.3018 1.3048 1.0373 1.0647 1.1390 1.0385 1.1054 1.0996 1.0667 0.0636 0.7324 4.4168 1.0414 1.3825 1.2606 1.3133 1.4657 5.3636 5.9867 6.2720 9.5452 129.3252 60.6269 80.8061 1.0458 30.0161 3.2195 5.9071 10.1151 65.8250 65.7280 27.9244 48.2067 0.00 -0.00 0.00 0.07 -0.22 -0.10 -0.07 0.22 -0.10 0.00 0.00 0.30 -0.00 -0.00 -0.06 0.00 0.00 0.89 0.02 -0.07 0.00 -0.27 0.22 0.05 -0.27 0.22 -0.05 0.53 0.16 -0.00 -0.05 -0.00 0.00 0.59 0.29 -0.00 -0.45 -0.08 -0.00 -0.51 0.05 0.01 -0.51 0.05 -0.01 -0.20 0.02 0.00 0.40 0.05 0.00 0.25 -0.04 -0.00 0.00 -0.00 -0.15 0.61 0.14 0.20 -0.61 -0.14 0.20 -0.00 0.00 0.32 -0.00 0.00 0.06 -0.00 -0.00 -0.01 -0.03 0.13 -0.00 0.12 -0.25 -0.16 0.12 -0.25 0.16 -0.39 -0.03 0.00 -0.01 -0.08 0.00 0.73 0.27 -0.00 -0.00 -0.00 -0.05 -0.34 0.36 0.04 0.34 -0.36 0.04 0.00 0.00 0.70 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.06 0.02 0.00 0.13 -0.44 -0.18 0.13 -0.44 0.18 0.64 0.31 -0.00 -0.00 0.02 0.00 -0.11 -0.03 0.00 -0.11 -0.02 -0.00 0.54 0.19 0.38 0.54 0.19 -0.38 0.13 0.09 -0.00 -0.01 -0.02 0.00 0.13 0.05 -0.00 0.04 0.03 -0.00 -0.22 -0.31 0.55 -0.22 -0.31 -0.55 -0.13 0.29 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.09 -0.23 -0.35 0.57 0.23 0.35 0.57 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.09 -0.00 0.07 0.09 -0.18 0.07 0.09 0.18 -0.37 0.87 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.03 -0.06 0.00 -0.42 0.90 -0.00 6 1 1 1 8 1 298.150 1.00000 1 2 3 4 5 6 6 1 1 1 8 1 12.00000 1.00783 1.00783 1.00783 15.99491 1.00783 32.02621 14.12101 71.31687 73.92737 0.99893 -0.04632 0.0 0.04632 0.99893 1.0E-5 -0.0 -1.0E-5 1.0 asymmetric 1 6.13369 1.21449 1.17161 127.80536 25.30595 24.41236 133971.0 457.29 1523.43 1659.15 1676.53 1929.44 2066.36 2081.83 2126.32 4259.93 4362.10 4476.63 5607.01 0.051027 0.054354 0.055298 0.028295 -115.509925 -115.506598 -115.505654 -115.532656 34.108 8.779 56.832 0.000 0.000 0.000 0.889 2.981 36.324 0.889 2.981 18.949 32.330 2.817 1.559 1 0.704 1.640 1.321 0.966119e-13 -13.014970 -29.968075 0.285587e+11 10.455739 24.075229 0.439077e-23 -23.357459 -53.782537 1 0.592220e+00 -0.227517 -0.523878 0.129792e+01 0.113249 0.260766 1 0.127506e+01 0.105532 0.242996 0.100000e+01 0.000000 0.000000 0.712381e+07 6.852712 15.778953 0.308871e+04 3.489777 8.035509 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6435 -1.5128 0.0000 1.6440 -12.5161 -12.0330 -13.4819 -2.1972 0.0000 -0.0000 0.1609 0.6440 -0.8049 -2.1972 0.0000 -0.0000 4.7193 -0.5691 0.0000 2.0163 -2.1821 0.0000 0.7883 -0.4233 -0.0000 -0.0000 -58.2331 -19.3128 -19.0172 -3.5262 0.0000 -2.6321 0.0000 0.0000 0.0000 -11.9492 -13.4840 -6.5489 -0.0000 0.0000 0.0083 (A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -115.5609516 7.974E-9 7.334E-6 0.0510269 0.0543539 -115.5065977 -115.5056535 -115.5326562 0.1196482,0.4787653,-0.5984135,-1.6335708,0.0000084,-0.0000045 C01 [X(C1H4O1)] -0.2531532 -0.5951956 0.0000025 0.9435496 0.0610177 -0.0000012 0.0512324 0.2475811 0.0000001 -0.0000008 0.0000003 0.3833528 -0.081885 -0.0230143 0.0487004 -0.0711076 -0.0068077 0.0954771 0.0878099 0.0961612 -0.1309166 -0.081885 -0.0230147 -0.0487001 -0.0711083 -0.0068092 -0.0954777 -0.0878089 -0.096162 -0.1309145 -0.0206236 0.0444091 -0.0000001 0.0889601 -0.1065537 0.0000007 -0.0000003 0.0000008 0.0696663 -1.0452069 -0.0392497 0.0000008 0.0008578 -0.2970374 -0.0000012 0.0000002 -0.0000012 -0.5613629 0.286051 -0.0201481 0.0000001 0.0011656 0.1696269 0.0000009 0. 0.0000009 0.3701749 17.1264887|-1.0184855|15.7668582|0.0000008|-0.0000142|14.0579581 -0.000020903 -0.000000212 0.000000614 -0.000000946 -0.000000357 0.000000075 -0.000001110 -0.000000718 -0.000000657 -0.000002162 0.000000211 0.000000019 0.000022666 -0.000000589 -0.000000047 0.000002455 0.000001665 -0.000000003 28.0101 AuxInfo=1/0/N:1,5/rA:6CHHHOH/rB:s1;s1;s1;s1;s5;/rC:;;;;;;