Gaussian 09 GINC-KIMIK6008 EGARCIA opt freq EM64L-G09RevD.01 30-Aug-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 4 4 (6D, 7F) 6-31+G(d,p) RB3LYP 6-31+G(d,p) FOpt #p opt freq=noraman b3lyp 6-31+G(d,p) scrf=(solvent=acetonitrile,pcm)nosymm empiricaldispersion=gd3 scf=(maxcycle=1024,xqc) 87.96897059999999 0 1 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:4nPFFF/rB:s1;s1;s1;/rC:0,0,-.3493;.7684,-1.3309,.1941;-1.5368,0,.1941;.7684,1.3309,.1941; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-116547.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB chk=pf3 #p opt freq=noraman b3lyp 6-31+G(d,p) scrf=(solvent=acetonitrile,pcm) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,71=1,72=2,74=-5,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=2205,71=1,72=2,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-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 opt freq 1 2 3 4 31 19 19 19 30.9737634 18.9984033 18.9984033 18.9984033 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 1 1 1 2 3 4 1.63 1.63 1.63 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 2 2 3 1 1 1 3 4 4 109.4712 109.4713 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 2 1 4 3 -120.0 estimate|D2E/DX2 3.00e-01 1.00e-07 1.00e-06 20 100 0.10000e-02 0.10000e-05 F 4 1.00e+00 60 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 80 RedAO= T EigKep= 1.78D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Berny optimization. local minimum Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.14255 0.25000 0.32255 0.40579 0.45828 0.46369 R1 R2 R3 A1 A2 A3 D1 3.05461 3.05425 3.05633 1.68963 1.68870 1.68863 -1.70544 0.00011 0.00009 -0.00030 -0.00006 0.00010 0.00011 0.00003 -0.00008 -0.00008 -0.00006 -0.00046 0.00031 0.00032 0.00039 0.00029 0.00025 -0.00066 0.00000 0.00007 0.00010 -0.00002 0.00021 0.00017 -0.00072 -0.00046 0.00038 0.00042 0.00036 3.05482 3.05442 3.05561 1.68917 1.68908 1.68904 -1.70508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000302 0.000141 0.000632 0.000442 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.896851e-07 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 1 2 3 4 1.6164 1.6162 1.6173 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003 A1 A2 A3 2 2 3 1 1 1 3 4 4 96.8086 96.7554 96.7513 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 1 Grimme-D3 -0.0010534793 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 87.96897059999999 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:4nPFFF/rB:s1;s1;s1;/rC:0,0,-.3493;.7684,-1.3309,.194;-1.5368,0,.194;.7684,1.3309,.194; 0.000000 1.630000 0.000000 1.630000 2.661779 0.000000 1.630000 2.661779 2.661779 0.000000 6.9015647 6.9015597 3.7545351 -4.89142 -4.89142 -4.88478 -1.26935 -1.23905 -1.23905 -0.68747 -0.57050 -0.57050 -0.52036 -0.49284 -0.49284 -0.47214 -0.47214 -0.45821 -0.30180 -0.04487 -0.00747 -0.00744 0.02572 0.05306 0.07176 0.07176 0.19821 0.19826 0.20237 0.20669 0.20673 0.25773 0.29751 0.30115 0.30117 0.30364 0.37908 0.37909 0.39812 0.41132 0.41137 0.51509 0.61142 0.61145 0.83940 0.89105 0.89107 1.44034 1.46981 1.46982 1.50344 1.50351 1.50545 1.53815 1.53816 1.59399 1.75717 1.75722 1.76184 1.78068 1.78072 1.78336 1.79962 1.85857 1.85857 1.92035 1.96433 1.96436 2.03530 2.11553 2.11554 2.51185 2.78768 2.78768 3.52048 5.08171 5.08186 5.09869 0.0004 0.0000 -0.1619 0.1619 -29.6807 -29.6821 -27.7043 0.0000 0.0001 0.0000 -0.6583 -0.6597 1.3181 0.0000 0.0001 0.0000 3.3259 0.0000 6.7948 -3.3252 0.0000 0.0611 0.0003 0.0000 0.0611 0.0000 -136.9381 -136.9451 -44.0763 0.0000 0.4111 0.0000 0.0000 0.0001 0.0000 -45.6469 -28.8881 -28.8890 0.0000 -0.4107 0.0000 0 0 0 0 87.96897059999999 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:4nPFFF/rB:s1;s1;s1;/rC:-.0011,-.0018,-.5537;.6983,-1.2081,.2639;-1.3953,.0007,.2638;.6981,1.2092,.2589; 0.000000 1.616429 0.000000 1.616239 2.417544 0.000000 1.617338 2.417369 2.417151 0.000000 7.3392944 7.3370665 4.5521786 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 80 80 80 80 80 MxSgAt= 4 MxSgA2= 4. 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. NBasis= 80 RedAO= T EigKep= 9.90D-04 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 80 80 80 80 80 MxSgAt= 4 MxSgA2= 4. 1 1.38744000e-04 1.11555210e-12 -6.37013344e-02 1 2 3 4 15 9 9 9 0.000127354 0.000000000 -0.085638085 -0.007241299 0.012495974 0.028562520 0.014355244 0.000000000 0.028513045 -0.007241299 -0.012495974 0.028562520 0.085638085 0.029441710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -640.992414879128 -640.992468381524 -0.000053502395 -640.992468375794 0.000000005730 -640.992469170117 -0.000000794323 -640.992469181402 -0.000000011285 -640.992469183151 -0.000000001749 -640.992469183477 -0.000000000326 -640.992469183473 0.000000000005 -640.992469183 8 6.372757350645e+02 -1.895695827787e+03 4.316671209397e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=8832723. IVT= 39838 IEndB= 39838 NGot= 5502926848 MDV= 5497636591 LenX= 5497636591 LenY= 5497629750 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= 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT262S 2022-08-30T11:35:12.000 Mulliken charges: 1 1 2 3 4 P F F F 1.014322 -0.338114 -0.338093 -0.338114 0.00000 -4.89127 -4.89127 -4.88437 -1.27609 -1.22955 -1.22920 -0.68409 -0.56370 -0.56353 -0.52677 -0.48986 -0.48982 -0.45373 -0.45355 -0.44161 -0.34226 -0.03355 -0.03338 0.01520 0.03004 0.06472 0.06477 0.10984 0.20459 0.20461 0.20858 0.21501 0.21508 0.25346 0.29965 0.29965 0.30469 0.30800 0.37803 0.37822 0.38895 0.42540 0.42553 0.60283 0.60293 0.62776 0.77926 0.92147 0.92205 1.45938 1.45948 1.50379 1.50396 1.51581 1.51898 1.57691 1.57702 1.61263 1.76360 1.77914 1.79061 1.79071 1.80105 1.80125 1.85481 1.85503 1.87375 1.96353 1.99542 1.99550 2.03970 2.04006 2.12749 2.60844 2.82255 2.82401 3.55248 5.06624 5.20766 5.20833 Mulliken charges: 1 1 2 3 4 P F F F 1.386240 -0.461894 -0.461769 -0.462576 0.00000 -2.98560057e-03 -4.51316323e-03 -7.97590993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0076 -0.0115 -2.0273 2.0273 -28.9757 -28.9812 -26.8191 -0.0023 0.0021 0.0037 -0.7170 -0.7226 1.4396 -0.0023 0.0021 0.0037 2.8774 0.0073 8.9181 -2.8750 0.0024 0.7521 0.0107 0.0196 0.7579 0.0055 -116.5322 -116.5629 -57.9793 0.0009 0.0119 0.0011 0.0567 0.0159 0.0302 -38.8494 -27.2170 -27.2218 0.0189 0.0293 0.0003 0 -640.9924692 5.61E-9 1.566E-4 -0.5330675,-0.537212,1.0702795,-0.0017372,0.001554,0.0027346 C01 [X(F3P1)] -0.0029856 -0.0045132 -0.797591 0.000198355 0.000361187 0.000095242 0.000004687 -0.000106198 0.000066244 -0.000082655 -0.000047658 0.000019554 -0.000120387 -0.000207331 -0.000181040 87.96897059999999 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:4nPFFF/rB:s1;s1;s1;/rC:-.0011,-.0018,-.5537;.6983,-1.2081,.2639;-1.3953,.0007,.2638;.6981,1.2092,.2589; Gaussian 09 GINC-KIMIK6008 EGARCIA opt freq EM64L-G09RevD.01 RB3LYP 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) Freq 0 0 0 0 87.96897059999999 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:4nPFFF/rB:s1;s1;s1;/rC:-.0011,-.0018,-.5537;.6983,-1.2081,.2639;-1.3953,.0007,.2638;.6981,1.2092,.2589; opt freq Redundant internal coordinates found in file. 1 2 3 4 31 19 19 19 30.9737634 18.9984033 18.9984033 18.9984033 1 1 1 1 -12.9400000 -6.7500000 -6.7500000 -6.7500000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "pf3.chk" Berny optimization. R1 R2 R3 1 1 1 2 3 4 1.6164 1.6162 1.6173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 2 2 3 1 1 1 3 4 4 96.8086 96.7554 96.7513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 2 1 4 3 -97.7146 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. 0.13619 0.22385 0.25429 0.27867 0.29389 0.36275 Angle between quadratic step and forces= 14.27 degrees. 1 2 0.00051583 0.00000016 0.00000018 0.00000004 R1 R2 R3 A1 A2 A3 D1 3.05461 3.05425 3.05633 1.68963 1.68870 1.68863 -1.70544 0.00011 0.00009 -0.00030 -0.00006 0.00010 0.00011 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00048 0.00039 -0.00124 -0.00053 0.00042 0.00046 0.00042 0.00048 0.00039 -0.00124 -0.00053 0.00042 0.00046 0.00042 3.05508 3.05464 3.05509 1.68910 1.68912 1.68909 -1.70502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000302 0.000141 0.000888 0.000516 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.988981e-07 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 1 2 3 4 1.6164 1.6162 1.6173 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003 A1 A2 A3 2 2 3 1 1 1 3 4 4 96.8086 96.7554 96.7513 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 1 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 4 4 4 1.00e+00 60 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0009429356 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.616429 0.000000 1.616239 2.417544 0.000000 1.617338 2.417369 2.417151 0.000000 7.3392944 7.3370665 4.5521786 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. NBasis= 80 RedAO= T EigKep= 9.90D-04 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 80 80 80 80 80 MxSgAt= 4 MxSgA2= 4. 1 Closed 1 1 1 -640.992469183482 -640.992469183 1 6.372757352628e+02 -1.895695825316e+03 4.316671182700e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=8832723. IVT= 39838 IEndB= 39838 NGot= 5502926848 MDV= 5497636591 LenX= 5497636591 LenY= 5497629750 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= 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. MDV= 5502926724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=8005332. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 8.26D-15 6.67D-09 XBig12= 1.98D+01 3.05D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.26D-15 6.67D-09 XBig12= 3.32D+00 4.31D-01. 12 vectors produced by pass 2 Test12= 8.26D-15 6.67D-09 XBig12= 5.64D-02 9.41D-02. 12 vectors produced by pass 3 Test12= 8.26D-15 6.67D-09 XBig12= 3.62D-04 5.91D-03. 12 vectors produced by pass 4 Test12= 8.26D-15 6.67D-09 XBig12= 3.88D-06 6.39D-04. 12 vectors produced by pass 5 Test12= 8.26D-15 6.67D-09 XBig12= 2.03D-08 3.70D-05. 6 vectors produced by pass 6 Test12= 8.26D-15 6.67D-09 XBig12= 3.50D-11 1.27D-06. 3 vectors produced by pass 7 Test12= 8.26D-15 6.67D-09 XBig12= 3.72D-14 4.58D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 81 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 29.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 30.934 0.003 30.935 -0.007 -0.003 25.432 36.184 0.004 36.195 -0.003 -0.008 27.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT114.500S 2022-08-30T11:35:18.000 -4.89127 -4.89127 -4.88437 -1.27609 -1.22955 -1.22920 -0.68409 -0.56370 -0.56353 -0.52677 -0.48986 -0.48982 -0.45373 -0.45355 -0.44161 -0.34226 -0.03355 -0.03338 0.01520 0.03004 0.06472 0.06477 0.10984 0.20459 0.20461 0.20858 0.21501 0.21508 0.25346 0.29965 0.29965 0.30469 0.30800 0.37803 0.37822 0.38895 0.42540 0.42553 0.60283 0.60293 0.62776 0.77926 0.92147 0.92205 1.45938 1.45948 1.50379 1.50396 1.51581 1.51898 1.57691 1.57702 1.61263 1.76360 1.77914 1.79061 1.79071 1.80105 1.80125 1.85481 1.85503 1.87375 1.96353 1.99542 1.99550 2.03970 2.04006 2.12749 2.60844 2.82255 2.82401 3.55248 5.06624 5.20766 5.20833 Mulliken charges: 1 1 2 3 4 P F F F 1.386240 -0.461894 -0.461769 -0.462576 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 P F F F 1.386240 -0.461894 -0.461769 -0.462576 0.00000 -2.98557483e-03 -4.51312841e-03 -7.97590899e-01 3.09344063e+01 3.20798192e-03 3.09345549e+01 -6.79890747e-03 -2.95495640e-03 2.54319761e+01 -23.1912 -20.0389 -14.5580 -0.0039 -0.0038 -0.0029 310.4011 310.8827 434.6029 1 2 3 4 5 6 A|A|A|A|A|A 310.3990 310.8819 434.6023 771.4977 773.3734 815.9091 19.8209 19.8188 21.1636 22.6280 22.6309 22.3036 1.1252 1.1285 2.3552 7.9353 7.9750 8.7480 8.8667 8.8790 43.3232 308.8130 309.1997 208.1551 -0.10 -0.24 0.00 0.58 0.07 -0.10 -0.15 0.62 -0.07 -0.26 -0.29 0.17 -0.24 0.10 0.00 0.20 0.47 0.13 -0.35 -0.26 -0.15 0.55 -0.37 0.02 0.00 0.00 0.43 0.23 -0.41 -0.23 -0.47 0.00 -0.23 0.23 0.41 -0.23 0.22 0.50 0.01 0.16 -0.30 0.20 -0.23 -0.01 0.14 -0.29 -0.51 -0.35 0.50 -0.22 0.00 -0.24 0.40 -0.28 -0.53 0.01 0.32 -0.04 -0.04 -0.04 0.00 -0.01 0.53 -0.20 0.35 -0.29 0.40 0.00 -0.29 -0.19 -0.34 -0.28 15 9 9 9 298.150 1.00000 1 2 3 4 15 9 9 9 30.97376 18.99840 18.99840 18.99840 87.96897 245.90119 245.97585 396.45659 -0.68444 0.72907 9.7E-4 0.72907 0.68444 0.00175 -6.1E-4 -0.0019 1.0 asymmetric 1 0.35223 0.35212 0.21847 7.33929 7.33707 4.55218 20436.2 446.59 447.29 625.30 1110.01 1112.71 1173.91 0.007784 0.011955 0.012899 -0.019524 -640.984685 -640.980514 -640.979570 -641.011994 7.502 12.683 68.241 0.000 0.000 0.000 0.889 2.981 39.336 0.889 2.981 24.687 5.724 6.721 4.218 1 0.699 1.654 1.360 2 0.700 1.653 1.358 3 0.795 1.395 0.844 0.956310e+09 8.980599 20.678593 0.363797e+13 12.560859 28.922447 0.531959e-03 -3.274122 -7.538944 1 0.609052e+00 -0.215346 -0.495851 2 0.607935e+00 -0.216143 -0.497687 3 0.399472e+00 -0.398514 -0.917612 0.202367e+01 0.306139 0.704911 1 0.128800e+01 0.109916 0.253091 2 0.128714e+01 0.109625 0.252421 3 0.113998e+01 0.056898 0.131013 0.100000e+01 0.000000 0.000000 0.324302e+08 7.510949 17.294600 0.554333e+05 4.743771 10.922936 opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0076 -0.0115 -2.0273 2.0273 -28.9757 -28.9812 -26.8191 -0.0023 0.0021 0.0037 -0.7170 -0.7226 1.4396 -0.0023 0.0021 0.0037 2.8774 0.0073 8.9181 -2.8750 0.0024 0.7521 0.0107 0.0196 0.7579 0.0055 -116.5322 -116.5629 -57.9793 0.0009 0.0119 0.0011 0.0567 0.0159 0.0302 -38.8494 -27.2170 -27.2218 0.0189 0.0293 0.0003 0 -640.9924692 1.307E-9 1.566E-4 0.0077837 0.0119549 C01 [X(F3P1)] -0.0029856 -0.0045131 -0.7975909 2.2928372 -0.0007064 -0.0000303 -0.000698 2.2924266 0.000163 -0.0022136 -0.0002184 2.1955082 -0.5508943 0.3712573 -0.1685396 0.3702572 -0.9759398 0.290351 -0.3469168 0.59904 -0.7330428 -1.1906884 0.0008652 0.3353453 0.0020277 -0.336027 -0.0010596 0.6942002 -0.0009937 -0.7329271 -0.5512544 -0.3714161 -0.1667754 -0.3715869 -0.9804598 -0.2894544 -0.3450698 -0.5978278 -0.7295382 30.9344063|0.003208|30.9345549|-0.0067989|-0.002955|25.4319761 0.000198359 0.000361192 0.000095235 0.000004694 -0.000106208 0.000066249 -0.000082669 -0.000047657 0.000019559 -0.000120385 -0.000207327 -0.000181043 87.96897059999999 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:4nPFFF/rB:s1;s1;s1;/rC:-.0011,-.0018,-.5537;.6983,-1.2081,.2639;-1.3953,.0007,.2638;.6981,1.2092,.2589; Gaussian 09 30-Aug-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RPBE1PBE Gen SP #p nmrgeom=checkpoint guess=read pbe1pbe gen scrf=(solvent=acetonitrile,pcm)nosymm empiricaldispersion=gd3 scf=(maxcycle=1024,xqc) 0 0 0 0 87.96897059999999 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:4nPFFF/rB:s1;s1;s1;/rC:-.0011,-.0018,-.5537;.6983,-1.2081,.2639;-1.3953,.0007,.2638;.6981,1.2092,.2589; nprocshared=20 mem=41GB chk=pf3 #p nmr geom=checkpoint guess=read pbe1pbe gen scrf=(solvent=acetonitri 1/29=2,38=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,25=1,30=1,70=2201,72=2,74=-13,116=-2,124=31/1,2,8,3 4/5=1/1 5/5=2,7=1024,8=3,13=1,38=6,53=2/2,8 8/6=1,10=90,11=11/1 10/13=100,31=1,45=16/2 6/7=2,8=2,9=2,10=2,28=1/1 99/9=1/99 nmr Redundant internal coordinates found in file. 1 2 3 4 31 19 19 19 30.9737634 18.9984033 18.9984033 18.9984033 1 1 1 1 -12.9400000 -6.7500000 -6.7500000 -6.7500000 (Enter /mnt/data/applications/G09/g09/l101.exe) (5D, 7F) 2 3 4 6-31G(d) 1 S 11 1.00 8.6608400000e+05 1.2972400000e+05 2.9529900000e+04 8.3680600000e+03 2.7313000000e+03 9.8641800000e+02 3.8499900000e+02 1.5895000000e+02 6.8825700000e+01 3.0782700000e+01 1.3797400000e+01 2.3486300000e-05 1.8255000000e-04 9.5881800000e-04 4.0331500000e-03 1.4522900000e-02 4.5881600000e-02 1.2573000000e-01 2.8769100000e-01 4.8813200000e-01 5.0000000000e-01 2.0150000000e-01 S 5 1.00 2.3323900000e+02 7.3149400000e+01 2.7830100000e+01 5.5831000000e+00 2.5058500000e+00 -5.1878200000e-03 -3.8746500000e-02 -1.0562900000e-01 3.3137500000e-01 5.0000000000e-01 S 2 1.00 3.5320600000e+00 1.2470700000e+00 1.8014300000e-01 5.0000000000e-01 S 1 1.00 6.6588400000e-01 1.0000000000e+00 S 1 1.00 2.5197300000e-01 1.0000000000e+00 S 1 1.00 9.6640900000e-02 1.0000000000e+00 P 6 1.00 1.8341600000e+04 2.8217900000e+03 6.6887700000e+02 2.1690200000e+02 8.1412900000e+01 3.3997700000e+01 3.6930700000e-05 7.5012100000e-04 6.8630900000e-03 3.8142600000e-02 1.6398800000e-01 5.0000000000e-01 P 1 1.00 1.5230900000e+01 1.0000000000e+00 P 1 1.00 7.0599300000e+00 1.0000000000e+00 P 1 1.00 3.3147400000e+00 1.0000000000e+00 P 1 1.00 1.5350100000e+00 1.0000000000e+00 P 1 1.00 6.6784900000e-01 1.0000000000e+00 P 1 1.00 3.0040400000e-01 1.0000000000e+00 P 1 1.00 1.2861100000e-01 1.0000000000e+00 P 1 1.00 5.1180100000e-02 1.0000000000e+00 D 1 1.00 7.7100000000e+00 1.0000000000e+00 D 1 1.00 2.0300000000e+00 1.0000000000e+00 D 1 1.00 6.0000000000e-01 1.0000000000e+00 D 1 1.00 2.2000000000e-01 1.0000000000e+00 F 1 1.00 1.3400000000e+00 1.0000000000e+00 F 1 1.00 4.5000000000e-01 1.0000000000e+00 G 1 1.00 7.2000000000e-01 1.0000000000e+00 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 4 4 4 1.00e+00 60 F Grimme-D3 -0.0005202719 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.616429 0.000000 1.616239 2.417544 0.000000 1.617338 2.417369 2.417151 0.000000 7.3392944 7.3370665 4.5521786 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. NBasis= 118 RedAO= T EigKep= 1.50D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 137 137 137 137 MxSgAt= 4 MxSgA2= 4. 1 Closed 1 1 1 -640.522675728778 -640.602552886192 -0.079877157414 -640.600026174655 0.002526711537 -640.606078704210 -0.006052529555 -640.606129781559 -0.000051077348 -640.606130188833 -0.000000407274 -640.606130201511 -0.000000012678 -640.606130201599 -0.000000000088 -640.606130201722 -0.000000000123 -640.606130201727 -0.000000000006 -640.606130202 10 6.386253108193e+02 -1.898290500458e+03 4.332981341741e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=34576627. IVT= 78427 IEndB= 78427 NGot= 5502926848 MDV= 5478197691 LenX= 5478197691 LenY= 5478178481 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= 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Minotr: Closed shell wavefunction. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 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. MDV= 5502926694 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R3 ints in memory in canonical form, NReq=33899116. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 6.79D-14 3.33D-08 XBig12= 1.73D+00 9.33D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.79D-14 3.33D-08 XBig12= 5.04D-03 2.75D-02. 3 vectors produced by pass 2 Test12= 6.79D-14 3.33D-08 XBig12= 1.16D-05 8.65D-04. 3 vectors produced by pass 3 Test12= 6.79D-14 3.33D-08 XBig12= 3.12D-08 4.23D-05. 3 vectors produced by pass 4 Test12= 6.79D-14 3.33D-08 XBig12= 1.24D-10 2.44D-06. 3 vectors produced by pass 5 Test12= 6.79D-14 3.33D-08 XBig12= 3.27D-13 1.60D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 165.2404 Anisotropy = 276.8193 XX= 72.8236 YX= 0.1500 ZX= 0.3431 XY= 0.1516 YY= 73.1123 ZY= 0.5364 XZ= 0.3263 YZ= 0.5158 ZZ= 349.7852 Eigenvalues: 72.7592 73.1753 349.7866 2 F Isotropic = 204.5779 Anisotropy = 231.8008 XX= 198.4570 YX= -13.8912 ZX= 68.6944 XY= -13.8733 YY= 213.5587 ZY= -118.7814 XZ= 78.4707 YZ= -135.7497 ZZ= 201.7180 Eigenvalues: 64.4123 190.2097 359.1118 3 F Isotropic = 204.6493 Anisotropy = 231.5754 XX= 221.7800 YX= -0.3782 ZX= -137.0984 XY= -0.4018 YY= 190.3479 ZY= 0.0778 XZ= -156.6888 YZ= 0.0725 ZZ= 201.8201 Eigenvalues: 64.5674 190.3476 359.0329 4 F Isotropic = 204.4152 Anisotropy = 232.3213 XX= 198.0987 YX= 14.4489 ZX= 68.6860 XY= 14.4563 YY= 214.7636 ZY= 118.9198 XZ= 78.4537 YZ= 135.8632 ZZ= 200.3834 Eigenvalues: 64.2010 189.7486 359.2961 End of Minotr F.D. properties file 721 does not exist. PT185.400S 2022-08-30T11:35:28.000 -4.87621 -4.87621 -4.87018 -1.28365 -1.23825 -1.23790 -0.67918 -0.55826 -0.55809 -0.52328 -0.48579 -0.48574 -0.44926 -0.44906 -0.43646 -0.33351 -0.00794 -0.00778 0.06544 0.12186 0.12193 0.16650 0.21140 0.34083 0.35289 0.35290 0.49478 0.49505 0.53550 0.55736 0.55745 0.99893 0.99905 1.05588 1.06523 1.06527 1.08166 1.17143 1.19169 1.19196 1.23489 1.23506 1.24623 1.32925 1.35668 1.35684 1.42379 1.42388 1.42446 1.56663 1.60532 1.60576 1.71559 1.81096 1.81126 1.86777 1.86786 1.87849 1.93717 1.93736 1.96479 2.07883 2.21222 2.21483 2.21547 2.30069 2.34341 2.34401 2.51292 2.66000 2.66071 3.02669 3.02713 3.21772 3.21811 3.31863 3.35535 3.35566 3.36537 3.66949 3.73669 3.73684 3.98734 4.21780 4.21797 4.34207 4.66746 4.86781 4.86825 4.90306 4.97353 4.97404 5.03645 5.06007 5.06073 5.55670 5.61759 5.61809 15.10970 15.41699 15.41730 15.49759 17.41468 17.41472 17.44548 17.77550 17.77601 40.81550 40.84312 40.84345 123.46807 123.49767 123.49798 Mulliken charges: 1 1 2 3 4 P F F F 0.931610 -0.310388 -0.310268 -0.310954 0.00000 -0.0061 -0.0089 -1.3952 1.3953 -27.4675 -27.4720 -26.0936 -0.0019 0.0013 0.0023 -0.4565 -0.4609 0.9174 -0.0019 0.0013 0.0023 2.1901 0.0192 10.5046 -2.1778 0.0064 1.6941 0.0113 0.0205 1.6988 0.0041 -107.0617 -107.0810 -54.9407 0.0029 -0.0660 0.0039 0.0497 0.0139 0.0262 -35.6903 -25.3518 -25.3553 0.0166 0.1019 0.0008 GINC-KIMIK6008 EGARCIA 2022-08-30T00:00:00.000 0 nmr 0 1 Version=EM64L-G09RevD.01 HF=-640.6061302 RMSD=2.271e-09 Dipole=-0.0024152,-0.0035182,-0.5489281 Quadrupole=-0.3393772,-0.3427014,0.6820786,-0.0014167,0.000998,0.0016964 PG=C01 [X(F3P1)] 0 -0.0010757041 -0.0018019227 -0.5537336916 0 0.6983007143 -1.2081468816 0.2638526263 0 -1.395292619 0.0007318492 0.2638127077 0 0.6980674789 1.2092169551 0.2589255177