Gaussian 09 GINC-KIMIK6005 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) nosymm empiricaldispersion=gd3scf=(maxcycle=1024,xqc) 30.973761 0 1 AuxInfo=1/0/N:1/rA:4nPHHH/rB:s1;s1;s1;/rC:0,0,-.075;-1.2728,0,.375;.6364,1.1023,.375;.6364,-1.1023,.375; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-36406.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB chk=ph3 #p opt freq=noraman b3lyp 6-31+G(d,p) nosymm empiricaldispersion=gd3 s 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 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 1 1 1 30.9737634 1.0078250 1.0078250 1.0078250 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 1.35 1.35 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 2 2 3 1 1 1 3 4 4 109.4712 109.4712 109.4713 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= 38 RedAO= T EigKep= 1.12D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Berny optimization. local minimum Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.08110 0.15061 0.16000 0.21591 0.25638 0.25670 0.00000000e+00 R1 R2 R3 A1 A2 A3 D1 2.69141 2.69140 2.69147 1.63536 1.63544 1.63542 -1.63983 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00002 0.00013 0.00013 0.00010 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00020 0.00015 0.00015 -0.00022 0.00013 0.00014 0.00007 0.00019 0.00013 0.00013 -0.00021 2.69154 2.69153 2.69154 1.63556 1.63557 1.63556 -1.64005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000023 0.000287 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.087069e-08 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 1 2 3 4 1.4242 1.4242 1.4243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 2 2 3 1 1 1 3 4 4 93.6994 93.7035 93.7028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0003599827 0 0 0 0 30.973761 AuxInfo=1/0/N:1/rA:4nPHHH/rB:s1;s1;s1;/rC:0,0,-.075;-1.2728,0,.375;.6364,1.1023,.375;.6364,-1.1023,.375; 0.000000 1.350000 0.000000 1.350000 2.204541 0.000000 1.350000 2.204541 2.204541 0.000000 168.0776793 168.0775695 103.1800646 -0.66341 -0.42742 -0.42742 -0.23571 -0.00664 0.03752 0.03752 0.05447 0.05957 0.05957 0.11888 0.38324 0.38875 0.38876 0.44557 0.62527 0.62527 0.68381 0.68381 0.74086 0.96169 1.22901 1.22901 1.91693 2.03153 2.03153 2.18922 2.24867 2.24867 2.60613 2.91103 2.91103 3.52791 0.0000 0.0000 1.2030 1.2030 -14.0267 -14.0267 -18.7149 0.0000 0.0000 0.0000 1.5627 1.5627 -3.1254 0.0000 0.0000 0.0000 -0.2954 0.0000 2.5289 0.2954 0.0000 0.5466 0.0000 0.0000 0.5466 0.0000 -30.5223 -30.5223 -39.0066 0.0000 -0.3247 0.0000 0.0000 0.0000 0.0000 -10.1741 -11.7493 -11.7494 0.0000 0.3247 0.0000 0 0 0 0 30.973761 AuxInfo=1/0/N:1/rA:4nPHHH/rB:s1;s1;s1;/rC:-.0006,.001,-.313;-1.1996,-.0003,.4555;.6001,1.0388,.4555;.6001,-1.0394,.452; 0.000000 1.424231 0.000000 1.424226 2.078126 0.000000 1.424265 2.078225 2.078208 0.000000 133.0569868 133.0480069 116.1082384 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= 38 38 38 38 38 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= 38 RedAO= T EigKep= 1.05D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 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= 38 38 38 38 38 MxSgAt= 4 MxSgA2= 4. 1 -2.46671940e-06 6.21724894e-15 4.73297745e-01 1 2 3 4 15 1 1 1 -0.000004457 0.000000000 -0.075191049 -0.021255900 0.000000000 0.025065459 0.010630178 0.018408681 0.025062795 0.010630178 -0.018408681 0.025062795 0.075191049 0.027224120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -343.147161263124 -343.147161550012 -0.000000286888 -343.147161571644 -0.000000021631 -343.147161574746 -0.000000003102 -343.147161574884 -0.000000000138 -343.147161574890 -0.000000000006 -343.147161575 6 3.418674377437e+02 -8.501228473830e+02 1.476248257073e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1159229. IVT= 23878 IEndB= 23878 NGot= 5502926848 MDV= 5502628060 LenX= 5502628060 LenY= 5502626175 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT141.600S 2022-08-30T10:41:21.000 Mulliken charges: 1 1 2 3 4 P H H H -0.054863 0.018288 0.018288 0.018288 0.00000 -0.65104 -0.39063 -0.39063 -0.27881 -0.00748 0.02717 0.02718 0.04733 0.04734 0.05159 0.20644 0.39888 0.39888 0.41350 0.45715 0.63073 0.63074 0.66304 0.67265 0.67265 0.99202 1.14576 1.14578 1.95974 2.01525 2.01526 2.16560 2.16561 2.22632 2.62048 2.77069 2.77070 3.57488 Mulliken charges: 1 1 2 3 4 P H H H 0.013590 -0.004528 -0.004532 -0.004530 0.00000 3.30072958e-04 -5.92304580e-04 3.48304414e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0008 -0.0015 0.8853 0.8853 -14.8469 -14.8469 -17.7326 -0.0001 -0.0031 0.0054 0.9619 0.9619 -1.9238 -0.0001 -0.0031 0.0054 0.1618 -0.0350 11.5625 -0.1348 -0.0117 2.9315 0.0102 -0.0177 2.9318 -0.0003 -32.2700 -32.2690 -43.6167 0.0010 -0.3644 -0.0017 0.0111 -0.0103 0.0177 -10.7555 -12.1262 -12.1278 0.0037 0.3558 0.0013 0 -343.1471616 8.856E-9 1.601E-5 0.7151503,0.7151527,-1.4303031,-0.0000436,-0.0023162,0.004016 C01 [X(H3P1)] 0.0003301 -0.0005923 0.3483044 0.000004585 -0.000007982 -0.000012149 -0.000034085 -0.000003484 0.000002774 0.000020105 0.000028551 0.000007681 0.000009395 -0.000017085 0.000001694 30.973761 AuxInfo=1/0/N:1/rA:4nPHHH/rB:s1;s1;s1;/rC:-.0006,.001,-.313;-1.1996,-.0003,.4555;.6001,1.0388,.4555;.6001,-1.0394,.452; Gaussian 09 GINC-KIMIK6005 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 30.973761 AuxInfo=1/0/N:1/rA:4nPHHH/rB:s1;s1;s1;/rC:-.0006,.001,-.313;-1.1996,-.0003,.4555;.6001,1.0388,.4555;.6001,-1.0394,.452; opt freq Redundant internal coordinates found in file. 1 2 3 4 31 1 1 1 30.9737634 1.0078250 1.0078250 1.0078250 1 1 1 1 -12.9400000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "ph3.chk" Berny optimization. R1 R2 R3 1 1 1 2 3 4 1.4242 1.4242 1.4243 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 2 2 3 1 1 1 3 4 4 93.6994 93.7035 93.7028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 2 1 4 3 -93.9555 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. 0.07896 0.15683 0.17287 0.21308 0.21387 0.21633 Angle between quadratic step and forces= 26.15 degrees. 1 2 0.00018418 0.00000001 0.00000001 0.00000001 R1 R2 R3 A1 A2 A3 D1 2.69141 2.69140 2.69147 1.63536 1.63544 1.63542 -1.63983 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00014 0.00007 0.00020 0.00013 0.00013 -0.00022 0.00013 0.00014 0.00007 0.00020 0.00013 0.00013 -0.00022 2.69154 2.69154 2.69154 1.63556 1.63556 1.63555 -1.64005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000023 0.000287 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.080731e-08 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 1 2 3 4 1.4242 1.4242 1.4243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 2 2 3 1 1 1 3 4 4 93.6994 93.7035 93.7028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 -0.0002503737 0.000000 1.424231 0.000000 1.424226 2.078126 0.000000 1.424265 2.078225 2.078208 0.000000 133.0569868 133.0480069 116.1082384 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= 38 RedAO= T EigKep= 1.05D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 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= 38 38 38 38 38 MxSgAt= 4 MxSgA2= 4. 1 Closed 1 1 1 -343.147161574887 -343.147161575 1 3.418674376854e+02 -8.501228483266e+02 1.476248267092e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1159229. IVT= 23878 IEndB= 23878 NGot= 5502926848 MDV= 5502628060 LenX= 5502628060 LenY= 5502626175 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= 741 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 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= 5502926766 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1135090. 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= 741 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= 1.74D-15 6.67D-09 XBig12= 2.11D+01 3.02D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.74D-15 6.67D-09 XBig12= 2.21D+00 6.78D-01. 12 vectors produced by pass 2 Test12= 1.74D-15 6.67D-09 XBig12= 2.06D-02 8.19D-02. 12 vectors produced by pass 3 Test12= 1.74D-15 6.67D-09 XBig12= 5.18D-05 3.24D-03. 9 vectors produced by pass 4 Test12= 1.74D-15 6.67D-09 XBig12= 8.71D-08 8.81D-05. 4 vectors produced by pass 5 Test12= 1.74D-15 6.67D-09 XBig12= 2.69D-11 1.84D-06. 1 vectors produced by pass 6 Test12= 1.74D-15 6.67D-09 XBig12= 1.46D-14 3.28D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 62 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 23.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 23.475 -0.001 23.477 0.002 0.000 23.404 33.051 -0.001 33.052 -0.004 0.007 29.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT80.400S 2022-08-30T10:41:25.000 -0.65104 -0.39063 -0.39063 -0.27881 -0.00748 0.02717 0.02718 0.04733 0.04734 0.05159 0.20644 0.39888 0.39888 0.41350 0.45715 0.63073 0.63074 0.66304 0.67265 0.67265 0.99202 1.14576 1.14578 1.95974 2.01525 2.01526 2.16560 2.16561 2.22632 2.62048 2.77069 2.77070 3.57488 Mulliken charges: 1 1 2 3 4 P H H H 0.013590 -0.004528 -0.004532 -0.004530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 0.00000 3.30406628e-04 -5.92863648e-04 3.48304360e-01 2.34750623e+01 -7.22687303e-04 2.34772808e+01 1.59113871e-03 -6.14243203e-05 2.34037981e+01 -23.7424 -19.7334 -10.4698 -0.0052 -0.0029 -0.0019 1029.5637 1150.0210 1150.0455 1 2 3 4 5 6 A|A|A|A|A|A 1029.5637 1150.0210 1150.0454 2389.1816 2402.6424 2405.1732 1.0758 1.0256 1.0256 1.0316 1.0411 1.0410 0.6718 0.7992 0.7992 3.4693 3.5410 3.5481 21.0675 12.3370 12.3401 63.7952 99.2105 98.7757 0.00 0.00 0.05 -0.31 0.00 -0.49 0.15 0.27 -0.49 0.15 -0.27 -0.49 0.00 -0.02 0.00 -0.04 0.71 -0.05 -0.32 -0.05 0.30 0.48 0.08 -0.25 0.02 0.00 0.00 0.22 0.12 0.32 -0.54 0.40 -0.11 -0.41 -0.40 -0.20 0.00 0.00 -0.03 -0.42 0.00 0.24 0.27 0.46 0.31 0.27 -0.47 0.31 0.00 0.03 0.00 0.01 0.01 -0.01 -0.30 -0.51 -0.38 0.30 -0.52 0.38 0.03 0.00 0.00 -0.74 0.00 0.47 -0.14 -0.26 -0.19 -0.14 0.25 -0.18 15 1 1 1 298.150 1.00000 1 2 3 4 15 1 1 1 30.97376 1.00783 1.00783 1.00783 33.99724 13.56367 13.56459 15.54361 -0.56763 0.82328 0.001 0.82328 0.56763 -0.00174 0.002 1.7E-4 1.0 asymmetric 1 6.38572 6.38529 5.57231 133.05699 133.04801 116.10824 62963.2 1481.31 1654.62 1654.66 3437.50 3456.86 3460.50 0.023981 0.026888 0.027832 0.002936 -343.123180 -343.120274 -343.119329 -343.144225 16.873 6.795 52.398 0.000 0.000 0.000 0.889 2.981 36.502 0.889 2.981 15.711 15.095 0.833 0.185 0.446065e-01 -1.350602 -3.109877 0.478699e+10 9.680062 22.289167 0.945721e-11 -11.024237 -25.384244 0.101491e+01 0.006427 0.014800 0.100000e+01 0.000000 0.000000 0.779149e+07 6.891621 15.868543 0.605361e+03 2.782014 6.405825 opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0008 -0.0015 0.8853 0.8853 -14.8469 -14.8469 -17.7326 -0.0001 -0.0031 0.0054 0.9619 0.9619 -1.9238 -0.0001 -0.0031 0.0054 0.1618 -0.0350 11.5625 -0.1348 -0.0117 2.9315 0.0102 -0.0177 2.9318 -0.0003 -32.2700 -32.2690 -43.6167 0.0010 -0.3644 -0.0018 0.0111 -0.0103 0.0177 -10.7555 -12.1262 -12.1278 0.0037 0.3558 0.0013 0 -343.1471616 4.455E-9 1.601E-5 0.0239814 0.0268881 C01 [X(H3P1)] 0.0003304 -0.0005929 0.3483044 0.3039814 -0.0000054 0.0000285 -0.0000062 0.3039437 -0.0002159 0.0001455 -0.0002222 0.4272787 -0.1581085 -0.0001492 0.0826877 -0.0003901 -0.0442534 0.0001668 0.232019 0.000175 -0.1427228 -0.0729385 -0.0495245 -0.0414403 -0.0492951 -0.1293768 -0.0714957 -0.1161701 -0.2008971 -0.1427427 -0.0729344 0.049679 -0.0412759 0.0496915 -0.1303135 0.0715448 -0.1159944 0.2009443 -0.1418132 23.4750623|-0.0007227|23.4772808|0.0015911|-0.0000614|23.4037981 0.000004607 -0.000008018 -0.000012151 -0.000034099 -0.000003481 0.000002786 0.000020109 0.000028563 0.000007692 0.000009383 -0.000017064 0.000001673 30.973761 AuxInfo=1/0/N:1/rA:4nPHHH/rB:s1;s1;s1;/rC:-.0006,.001,-.313;-1.1996,-.0003,.4555;.6001,1.0388,.4555;.6001,-1.0394,.452; Gaussian 09 30-Aug-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RPBE1PBE Gen SP #p nmrgeom=checkpoint guess=read pbe1pbe gen nosymm empiricaldispersion=gd3scf=(maxcycle=1024,xqc) 0 0 0 0 30.973761 AuxInfo=1/0/N:1/rA:4nPHHH/rB:s1;s1;s1;/rC:-.0006,.001,-.313;-1.1996,-.0003,.4555;.6001,1.0388,.4555;.6001,-1.0394,.452; nprocshared=20 mem=41GB chk=ph3 #p nmr geom=checkpoint guess=read pbe1pbe gen nosymm empiricaldispersi 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=1,74=-13,116=-2,124=31/1,2,8,3 4/5=1/1 5/5=2,7=1024,8=3,13=1,38=6/2,8 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 1 1 1 30.9737634 1.0078250 1.0078250 1.0078250 1 1 1 1 -12.9400000 -1.0000000 -1.0000000 -1.0000000 (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 -0.0001381570 0.000000 1.424231 0.000000 1.424226 2.078126 0.000000 1.424265 2.078225 2.078208 0.000000 133.0569868 133.0480069 116.1082384 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= 82 RedAO= T EigKep= 3.23D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 98 98 98 98 98 MxSgAt= 4 MxSgA2= 4. 1 Closed 1 1 1 -343.000395033369 -343.011861266891 -0.011466233522 -343.023531308480 -0.011670041589 -343.023539427072 -0.000008118592 -343.023539975695 -0.000000548623 -343.023540032692 -0.000000056996 -343.023540038887 -0.000000006196 -343.023540038902 -0.000000000015 -343.023540039 8 3.424846717554e+02 -8.510068452265e+02 1.480150988585e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=10396884. IVT= 49918 IEndB= 49918 NGot= 5502926848 MDV= 5497085025 LenX= 5497085025 LenY= 5497074980 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Minotr: Closed shell wavefunction. 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= 5502926730 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R3 ints in memory in canonical form, NReq=15040105. 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= 3403 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= 2.19D-14 3.33D-08 XBig12= 5.25D-01 4.42D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.19D-14 3.33D-08 XBig12= 1.18D-03 1.31D-02. 3 vectors produced by pass 2 Test12= 2.19D-14 3.33D-08 XBig12= 1.19D-06 3.50D-04. 3 vectors produced by pass 3 Test12= 2.19D-14 3.33D-08 XBig12= 1.24D-09 1.66D-05. 3 vectors produced by pass 4 Test12= 2.19D-14 3.33D-08 XBig12= 2.15D-12 5.12D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-16 Solved reduced A of dimension 15 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 572.0657 Anisotropy = 31.6315 XX= 593.1513 YX= -0.0069 ZX= -0.0677 XY= -0.0068 YY= 593.1287 ZY= 0.0917 XZ= -0.0960 YZ= 0.0893 ZZ= 529.9172 Eigenvalues: 529.9169 593.1268 593.1534 2 H Isotropic = 29.6115 Anisotropy = 10.2089 XX= 34.0284 YX= 0.0071 ZX= -4.3812 XY= 0.0077 YY= 26.8110 ZY= -0.0020 XZ= -4.5902 YZ= -0.0018 ZZ= 27.9952 Eigenvalues: 25.6061 26.8110 36.4174 3 H Isotropic = 29.6113 Anisotropy = 10.2082 XX= 28.6213 YX= 3.1295 ZX= 2.1924 XY= 3.1284 YY= 32.2174 ZY= 3.7931 XZ= 2.2963 YZ= 3.9732 ZZ= 27.9953 Eigenvalues: 25.6067 26.8106 36.4168 4 H Isotropic = 29.6107 Anisotropy = 10.2081 XX= 28.6209 YX= -3.1369 ZX= 2.1816 XY= -3.1365 YY= 32.2431 ZY= -3.7783 XZ= 2.2859 YZ= -3.9588 ZZ= 27.9682 Eigenvalues: 25.6061 26.8100 36.4161 End of Minotr F.D. properties file 721 does not exist. PT113.800S 2022-08-30T10:41:31.000 -0.66208 -0.39687 -0.39687 -0.28793 0.03436 0.03437 0.08780 0.08780 0.08782 0.11857 0.24566 0.25347 0.25348 0.35365 0.43278 0.43278 0.53565 0.53565 0.54462 0.89401 0.93965 0.93967 1.16286 1.16286 1.17577 1.27730 1.29073 1.29074 1.29753 1.29753 1.32273 1.56730 1.75130 1.75133 1.81229 2.02593 2.03694 2.03698 3.04070 3.04578 3.04579 3.07790 3.07790 3.08371 3.29500 3.29501 3.51686 4.21735 4.21735 4.22770 4.34244 4.34245 4.67490 4.68600 4.68601 4.69145 4.88946 4.88950 4.89358 5.57121 5.57122 5.58733 13.56100 15.45270 15.45282 15.46890 17.50101 17.50104 17.50625 17.58181 17.58182 40.90665 40.90666 40.91464 123.57745 123.57746 123.58304 Mulliken charges: 1 1 2 3 4 P H H H -0.444820 0.148276 0.148276 0.148268 0.00000 0.0007 -0.0013 0.7515 0.7515 -14.6653 -14.6653 -17.3227 -0.0001 -0.0029 0.0049 0.8858 0.8858 -1.7716 -0.0001 -0.0029 0.0049 -0.1963 -0.0367 11.1828 0.2246 -0.0122 3.2904 0.0091 -0.0157 3.2900 0.0003 -30.8959 -30.8941 -41.3574 0.0012 -0.6430 -0.0027 0.0110 -0.0096 0.0166 -10.2968 -11.5636 -11.5663 0.0037 0.6345 0.0023 GINC-KIMIK6005 EGARCIA 2022-08-30T00:00:00.000 0 nmr 0 1 Version=EM64L-G09RevD.01 HF=-343.02354 RMSD=8.533e-09 Dipole=0.0002935,-0.0005064,0.2956729 Quadrupole=0.6585636,0.6585888,-1.3171525,-0.0000544,-0.0021198,0.0036793 PG=C01 [X(H3P1)] 0 -0.0005723798 0.0009867114 -0.3130188705 0 -1.199637803 -0.00029665 0.4555343194 0 0.6000772316 1.038757533 0.4555317578 0 0.6001322011 -1.0394475944 0.4519528932