Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 26-Jan-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 1 1 18 18 32 (5D, 7F) def2SVP RM062X def2SVP Freq #freq scrf=(smd,solvent=tetrahydrofuran) def2svp m062x 79.904 -1 1 AuxInfo=1/0/N:1/rA:1Br0/rB:/rC:; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Zweifei/Thiophene/Br.log chk=Br.chk # freq scrf=(smd,solvent=tetrahydrofuran) def2svp m062x 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=20,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=20,98=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 Title Card Required Berny optimization. 14 3 3 3 0 4 4 4 AG B1G B2G B3G AU B1U B2U B3U 11 3 3 3 0 4 4 4 AG B1G B2G B3G AU B1U B2U B3U 80 35 0.0000000000 1 1.00e+00 60 F 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. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -0.000000e+00 Optimization completed. -- Stationary point found. 1 = 1.30D-01 ExpMax= 1.13D+05 ExpMxC= 1.70D+04 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 (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(A1G)|(T1U)|(T1U)|(T1U) (A1G)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(T1U)|(T1U)|(T1U)|(T2G)|(T2G)|(T2G)|(EG)|(EG) 7 -2574.02294397 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=44859756. CalDSu exits because no D1Ps are significant. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 3 vectors produced by pass 0 Test12= 4.20D-15 1.67D-08 XBig12= 4.41D+00 1.19D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.20D-15 1.67D-08 XBig12= 4.10D-01 4.88D-01. 3 vectors produced by pass 2 Test12= 4.20D-15 1.67D-08 XBig12= 1.10D-03 2.38D-02. 3 vectors produced by pass 3 Test12= 4.20D-15 1.67D-08 XBig12= 1.90D-06 7.92D-04. 3 vectors produced by pass 4 Test12= 4.20D-15 1.67D-08 XBig12= 6.30D-10 1.03D-05. 3 vectors produced by pass 5 Test12= 4.20D-15 1.67D-08 XBig12= 1.30D-13 1.47D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 18 with 3 vectors. Isotropic polarizability for W= 0.000000 12.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1246.700S 2022-01-26T14:38:33.000 1-A1G. -485.07194 -63.10314 -56.93990 -56.93990 -56.93990 -8.80536 -6.62580 -6.62580 -6.62580 -2.65871 -2.65871 -2.65871 -2.65871 -2.65871 -0.63510 -0.18022 -0.18022 -0.18022 0.48303 0.75952 0.75952 0.75952 0.75952 0.75952 0.81674 0.81674 0.81674 3.71506 3.71506 3.71506 3.71506 3.71506 1-A1G. Mulliken charges: 1 1 Br -1.000000 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -1.000000 -1.00000 12.740 -0.000 12.740 0.000 -0.000 12.740 15.107 -0.000 15.107 -0.000 -0.000 15.107 -0.0006 -0.0006 -0.0005 298.150 1.00000 1 35 78.91834 78.91834 0.0 0.000000 0.001416 0.002360 -0.016176 -2574.022944 -2574.021528 -2574.020584 -2574.039119 0.889 2.981 39.012 0.000 0.000 0.000 0.889 2.981 39.012 0.000 0.000 0.000 0.000 0.000 0.000 0.275563e+08 7.440221 17.131741 0.275563e+08 7.440221 17.131741 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.275563e+08 7.440221 17.131741 0.100000e+01 0.000000 0.000000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -21.5108 -21.5108 -21.5108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -26.2456 -26.2456 -26.2456 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -8.7485 -8.7485 -8.7485 0.0000 0.0000 0.0000 (A1G)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(T1U)|(T1U)|(T1U)|(EG)|(EG)|(T2G)|(T2G)|(T2G) (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(A1G)|(T1U)|(T1U)|(T1U) 0 1-A1G -2574.022944 2.788E-9 4.334E-16 0.0014163 0.,0.,0.,0.,0.,0. OH [O(Br1)] 0. 0. 0. -1. 0. 0. 0. -1. 0. 0. 0. -1. 12.739838|0.|12.739838|0.|0.|12.739838 -0.000000000 -0.000000000 -0.000000000 79.904 AuxInfo=1/0/N:1/rA:1Br0/rB:/rC:;