Gaussian 09 GINC-G1NODEN16 G1JESUS Title Card Required ES64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen FOpt #p optfreq b3lyp/gen pseudo=cards scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine,NoXCTest) 151.90385320000001 0 1 AuxInfo=1/1/N:1;2/rA:2nCsF/rB:s1;/rC:.8021,-2.0505,0;-2.1279,-2.0505,0; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/1244343.1.iqtc04.q/Gau-10139.inp" -scrdir="/scratch/1244343.1.iqtc04.q/" mem=15000MB nprocshared=6 #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=1,4-dioxane) nosy 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,47=8,70=32201,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,47=8,70=32205,71=1,72=31,74=-5,75=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 133 19 132.9054290 18.9984033 0 1 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. R1 1 2 2.93 estimate|D2E/DX2 3.00e-01 1.00e-07 1.00e-06 20 100 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. Berny optimization. local minimum Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.04046 -1.20973681e-08 R1 4.91524 0.00005 0.00122 0.00000 0.00122 4.91646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000049 0.000610 0.000862 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.007165e-08 Optimization completed. -- Stationary point found. 1 (5D, 7F) 2 TZVP 1 Def2SVP P 1 1.00 3.3986441258e-03 1.0000000000e+00 1 55 9 F and up 2 3.1232690 -28.88430900 0.00000000 S - F 2 2 2 4.0797500 2.4174060 3.1232690 84.54773000 16.65417300 28.88430900 0.00000000 0.00000000 0.00000000 P - F 2 2 2 5.5140800 2.1603160 3.1232690 157.04905900 26.42330700 28.88430900 0.00000000 0.00000000 0.00000000 D - F 2 2 2 1.8074100 0.8581820 3.1232690 13.17275300 3.34283300 28.88430900 0.00000000 0.00000000 0.00000000 2 9 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 2 2 2 1.00e+00 60 F Grimme-D3 -0.0009301249 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 151.90385320000001 AuxInfo=1/1/N:1;2/rA:2nCsF/rB:s1;/rC:.8021,-2.0505,0;-2.1279,-2.0505,0; 0.0000000 3.5415295 3.5415295 -0.50843 -0.21701 -0.21512 -0.21512 -0.03177 -0.00079 -0.00079 0.00276 0.01715 0.01715 0.02058 0.03391 0.04311 0.04311 0.05627 0.05627 0.07233 0.16873 0.16873 0.17348 0.17348 0.18506 0.29052 0.29052 0.34300 0.49372 0.68394 0.68394 0.70751 0.89769 3.27392 3.27408 3.27408 3.27490 3.27490 3.34428 3.34428 3.41183 3.81082 19.53799 56.56590 12.3147 0.0000 0.0000 12.3147 -41.5751 -24.0545 -24.0545 -25.2508 0.0000 0.0000 -11.6804 5.8402 5.8402 -25.2508 0.0000 0.0000 41.2148 147.9680 0.0000 52.5030 85.2478 0.0000 0.7274 49.3227 0.0000 0.0000 -364.5125 -643.4882 -36.6855 -84.5090 0.0000 -110.6382 0.0000 0.0000 0.0000 -227.9270 -53.1305 -113.3623 0.0000 0.0000 -1.4916 0 0 151.90385320000001 AuxInfo=1/1/N:1;2/rA:2nCsF/rB:s1;/rC:.6376,-2.0505,0;-1.9634,-2.0505,0; 0.0000000 4.4940131 4.4940131 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 48 48 48 49 49 MxSgAt= 2 MxSgA2= 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 49 49 49 49 49 MxSgAt= 2 MxSgA2= 2. 1 4.84499524e+00 -3.82271992e-12 -3.08369151e-12 1 2 55 9 -0.013821524 0.000000000 0.000000000 0.013821524 0.000000000 0.000000000 0.013821524 0.007979861 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -120.121888871535 -120.121892615861 -0.000003744326 -120.121892457856 0.000000158005 -120.121892774192 -0.000000316337 -120.121892775498 -0.000000001306 -120.121892775523 -0.000000000025 -120.121892775524 0.000000000000 -120.121892776 7 1.052568107830e+02 -3.133661150675e+02 7.150564655299e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3824945. IVT= 26345 IEndB= 26345 NGot= 1966080000 MDV= 1965468835 LenX= 1965468835 LenY= 1965465993 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= 8 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT102.700S Sat Jan 20 11:48:00 2018 Mulliken charges: 1 1 2 Cs F 0.838353 -0.838353 0.00000 -0.49581 -0.23276 -0.23276 -0.23022 -0.02830 0.00010 0.00010 0.00341 0.01861 0.01861 0.02227 0.03621 0.04642 0.04642 0.06071 0.06071 0.07396 0.17457 0.17457 0.18074 0.18074 0.19786 0.29854 0.29854 0.35733 0.51705 0.68783 0.68783 0.70793 0.94209 3.25399 3.25627 3.25627 3.25710 3.25710 3.34229 3.34229 3.40861 3.85218 19.57200 56.61406 Mulliken charges: 1 1 2 Cs F 0.804930 -0.804930 0.00000 4.09974060e+00 -3.46744855e-12 1.27691469e-12 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.4205 0.0000 0.0000 10.4205 -40.0683 -24.0449 -24.0449 -21.3667 0.0000 0.0000 -10.6823 5.3411 5.3411 -21.3667 0.0000 0.0000 35.8585 147.9087 0.0000 45.9275 82.1582 0.0000 2.1161 49.3029 0.0000 0.0000 -294.9465 -641.9546 -35.3948 -73.5261 0.0000 -102.8500 0.0000 0.0000 0.0000 -213.4354 -44.9739 -112.8916 0.0000 0.0000 -4.3389 0 -120.1218928 3.25E-9 2.848E-5 -7.9420173,3.9710086,3.9710086,-15.8856509,0.,0. C*V [C*(F1Cs1)] 4.0997406 0. 0. 0.000049328 0.000000000 0.000000000 -0.000049328 0.000000000 0.000000000 151.90385320000001 AuxInfo=1/1/N:1;2/rA:2nCsF/rB:s1;/rC:.6376,-2.0505,0;-1.9634,-2.0505,0; Gaussian 09 GINC-G1NODEN16 G1JESUS Title Card Required ES64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 151.90385320000001 AuxInfo=1/1/N:1;2/rA:2nCsF/rB:s1;/rC:.6376,-2.0505,0;-1.9634,-2.0505,0; Title Card Required Redundant internal coordinates found in file. 1 2 133 19 132.9054290 18.9984033 0 1 0.0000000 -6.7500000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/1244343.1.iqtc04.q/Gau-10140.chk" Berny optimization. R1 1 2 2.601 calculate|D2E/DX2|analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.04169 R1 4.91524 0.00005 0.00000 0.00118 0.00118 4.91642 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000049 0.000592 0.000837 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.918091e-08 Optimization completed. -- Stationary point found. 1 Grimme-D3 -0.0003926895 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.0000000 4.4940131 4.4940131 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 49 49 49 49 49 MxSgAt= 2 MxSgA2= 2. 1 Closed 1 1 1 -120.121892775523 -120.121892776 1 1.052568107385e+02 -3.133661154189e+02 7.150564694896e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3824945. IVT= 26345 IEndB= 26345 NGot= 1966080000 MDV= 1965468835 LenX= 1965468835 LenY= 1965465993 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= 8 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 2. Will process 3 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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-07 RMS, and 1.0D-06 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= 1966079930 using IRadAn= 1. Defaulting to unpruned grid for atomic number 55. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2736217. FoFCou: FMM=F IPFlag= 8 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 3.70D-13 1.11D-07 XBig12= 2.23D+01 1.96D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.70D-13 1.11D-07 XBig12= 3.18D+00 6.28D-01. 6 vectors produced by pass 2 Test12= 3.70D-13 1.11D-07 XBig12= 1.82D-01 1.43D-01. 6 vectors produced by pass 3 Test12= 3.70D-13 1.11D-07 XBig12= 5.81D-03 2.39D-02. 6 vectors produced by pass 4 Test12= 3.70D-13 1.11D-07 XBig12= 1.19D-05 9.31D-04. 4 vectors produced by pass 5 Test12= 3.70D-13 1.11D-07 XBig12= 4.08D-08 7.19D-05. 1 vectors produced by pass 6 Test12= 3.70D-13 1.11D-07 XBig12= 1.64D-10 6.63D-06. 1 vectors produced by pass 7 Test12= 3.70D-13 1.11D-07 XBig12= 3.38D-13 2.18D-07. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 36 with 6 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 26.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 33.834 0.000 23.504 0.000 0.000 23.504 37.444 0.000 26.562 0.000 0.000 26.562 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT47.700S Sat Jan 20 11:48:10 2018 -0.49581 -0.23276 -0.23276 -0.23022 -0.02830 0.00010 0.00010 0.00341 0.01861 0.01861 0.02227 0.03621 0.04642 0.04642 0.06071 0.06071 0.07396 0.17457 0.17457 0.18074 0.18074 0.19786 0.29854 0.29854 0.35733 0.51705 0.68783 0.68783 0.70793 0.94209 3.25399 3.25627 3.25627 3.25710 3.25710 3.34229 3.34229 3.40861 3.85218 19.57200 56.61406 Mulliken charges: 1 1 2 Cs F 0.804930 -0.804930 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 Cs F 0.804930 -0.804930 0.00000 4.09974060e+00 -3.51008111e-12 1.28682314e-12 3.38341856e+01 -1.16319848e-10 2.35039978e+01 -6.73279971e-10 9.97420485e-11 2.35039978e+01 -0.0004 0.0006 0.0006 34.4683 34.4683 257.4475 1 A 257.4475 21.2793 0.8310 91.9650 0.14 0.00 0.00 -0.99 0.00 0.00 55 9 298.150 1.00000 1 2 55 9 132.90543 18.99840 151.90383 0.00000 401.58788 401.58788 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 1 0.21568 1539.9 370.41 0.000587 0.003423 0.004367 -0.023666 -120.121306 -120.118470 -120.117526 -120.145559 2.148 6.718 59.001 0.000 0.000 0.000 0.889 2.981 40.964 0.592 1.987 16.358 0.667 1.750 1.679 1 0.667 1.750 1.679 0.768441e+11 10.885611 25.065045 0.143016e+12 11.155385 25.686224 0.755395e+00 -0.121826 -0.280515 1 0.755395e+00 -0.121826 -0.280515 0.140588e+01 0.147949 0.340665 1 0.140588e+01 0.147949 0.340665 0.100000e+01 0.000000 0.000000 0.735882e+08 7.866808 18.113996 0.138238e+04 3.140628 7.231564 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.4205 0.0000 0.0000 10.4205 -40.0683 -24.0449 -24.0449 -21.3667 0.0000 0.0000 -10.6823 5.3411 5.3411 -21.3667 0.0000 0.0000 35.8585 147.9087 0.0000 45.9275 82.1582 0.0000 2.1161 49.3029 0.0000 0.0000 -294.9465 -641.9546 -35.3948 -73.5261 0.0000 -102.8500 0.0000 0.0000 0.0000 -213.4354 -44.9739 -112.8916 0.0000 0.0000 -4.3389 0 -120.1218928 1.784E-10 2.848E-5 0.0034231 C*V [C*(F1Cs1)] 4.0997406 0. 0. 1.2522215 0. 0. 0. 0.8355293 0. 0. 0. 0.8355293 -1.2522215 0. 0. 0. -0.8355293 0. 0. 0. -0.8355293 33.8341856|0.|23.5039978|0.|0.|23.5039978 0.000049328 0.000000000 0.000000000 -0.000049328 0.000000000 0.000000000 151.90385320000001 AuxInfo=1/1/N:1;2/rA:2nCsF/rB:s1;/rC:.6376,-2.0505,0;-1.9634,-2.0505,0;