Gaussian 09 16-Mar-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 15 C1[X(H5PPd)] C1[X(H5PPd)] RB3LYP GenECP FOpt #popt=(maxcycles=500,z-matrix) freq=noraman b3lyp/genecp 5d 7f empiricaldispersion=gd3 scf=(xqc,maxcyc=1000,conver=8,nosym) 137.393761 0 1 AuxInfo=1/0/N:2;1/rA:5PdP4HHH/rB:s1;s2;s2;s2;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31513.inp" -scrdir="/scratch/" mem=20000MB nprocshared=12 #p opt=(maxcycles=500,z-matrix) freq=noraman b3lyp/genecp 5d 7f empiri 1/6=500,10=7,14=-1,18=40,26=3,38=1/1,3 2/12=2,17=6,18=5,29=3,40=1/2 3/5=7,8=11,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/9=2/1 5/5=2,6=8,7=1000,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/29=1/1,2,3,16 1/6=500,10=7,14=-1,18=40,26=3/3(2) 2/29=3/2 99//99 2/29=3/2 3/5=7,6=1,8=11,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,124=31/1,2,3 4/5=5,9=2,16=3,69=1/1 5/5=2,6=8,7=1000,8=3,13=1,38=5/2,8 7//1,2,3,16 1/6=500,14=-1,18=40,26=3/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 H2_eta1_PdPH3 complex optimization vacuum 1 2 3 4 5 6 7 106 31 1 1 1 1 1 105.9032000 30.9737634 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. 3.00e-01 1.00e-07 1.00e-06 100 100 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 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00689 0.01885 0.15997 0.37355 1000.00000 (5D, 7F) 3 4 5 6 7 2 6-31+g* 1 sdd 1 46 18 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 12.4300000 6.1707590 240.22904000 35.17194300 0.00000000 0.00000000 P - G 2 2 11.0800000 5.8295540 170.41727600 28.47213300 0.00000000 0.00000000 D - G 2 2 9.5100000 4.1397810 69.01384500 11.75086200 0.00000000 0.00000000 F - G 2 2 13.2700000 6.6300000 -31.92955400 -5.39821700 0.00000000 0.00000000 2 15 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 7 7 7 1.00e+00 60 F Grimme-D3 -0.0026000457 0.000000 2.250538 0.000000 3.208643 1.416474 0.000000 3.198972 1.416430 2.116697 0.000000 3.218550 1.416508 2.116345 2.116161 0.000000 2.000000 4.250450 5.119441 5.097486 5.127802 0.000000 2.749841 5.000354 5.848428 5.830473 5.858712 0.750000 0.000000 H5PPd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 137.393761 AuxInfo=1/0/N:2;1;6;7/rA:7PdP4HHHH0H0/rB:s1;s2;s2;s2;;;/rC:;;;;;;; 111.9343290 3.1798878 3.1798446 -77.09629 -6.58090 -4.74217 -4.74217 -4.73907 -3.38695 -2.08011 -2.05841 -2.05836 -0.66897 -0.47737 -0.40898 -0.40894 -0.35074 -0.22762 -0.22751 -0.20496 -0.20495 -0.19655 -0.04917 -0.01248 -0.01222 -0.00141 0.01984 0.03975 0.03980 0.05087 0.06280 0.06336 0.06853 0.12070 0.12123 0.13953 0.14009 0.15921 0.17195 0.17339 0.22417 0.24251 0.25917 0.35332 0.39117 0.41759 0.41820 0.56473 0.56545 0.57014 0.65822 0.65824 0.72925 0.72947 0.79426 0.81204 0.81432 0.84731 0.98375 0.98396 1.00436 1.13563 1.19080 1.19231 1.22576 1.34094 2.44760 39.56122 39.56146 39.86677 51.25855 1-A. -0.4066 -0.0053 -0.0100 0.4067 -29.4758 -37.6719 -37.6716 -0.0019 -0.0207 -0.0005 5.4640 -2.7321 -2.7319 -0.0019 -0.0207 -0.0005 43.7808 0.0921 0.0582 8.3304 0.0631 0.0603 8.3323 0.0204 -0.0519 0.0010 -431.8133 -64.1838 -64.1767 -0.0742 -0.2609 0.0668 0.0047 -0.2768 -0.0033 -89.7624 -89.7291 -21.3805 -0.0149 0.2893 0.0776 0.000000 2.250538 0.000000 3.208643 1.416474 0.000000 3.198972 1.416430 2.116697 0.000000 3.218550 1.416508 2.116345 2.116161 0.000000 1.894130 4.144573 5.016747 4.994709 5.025028 0.000000 2.647978 4.898489 5.749142 5.730915 5.758829 0.754005 0.000000 H5PPd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 137.393761 AuxInfo=1/0/N:2;1;6;7/rA:7PdP4HHHHH0/rB:s1;s2;s2;s2;s1;;/rC:;;;;;;; 111.9342237 3.2038363 3.2037919 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 72 72 72 72 72 MxSgAt= 7 MxSgA2= 7. 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= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 72 72 72 72 72 MxSgAt= 7 MxSgA2= 7. 1 -1.59964416e-01 -2.09199141e-03 -3.95115820e-03 1 2 3 4 5 6 7 46 15 1 1 1 1 1 0.004216848 -0.000135171 0.000236954 -0.009280020 0.000189560 -0.000345174 0.000820743 -0.000329749 -0.000148737 0.001010545 0.000295451 -0.000166494 0.000579485 -0.000037257 0.000431886 0.003893478 0.000153469 -0.000025199 -0.001241079 -0.000136304 0.000016765 0.009280020 0.002423466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -472.266871629994 -472.266871640297 -0.000000010303 -472.266871640495 -0.000000000198 -472.266871640731 -0.000000000236 -472.266871640836 -0.000000000106 -472.266871640837 -0.000000000001 -472.266871640842 -0.000000000005 -472.266871641 7 3.919559389466e+02 -1.299763678498e+03 3.321336721768e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=3682453. IVT= 35510 IEndB= 35510 NGot= 2621440000 MDV= 2618651460 LenX= 2618651460 LenY= 2618645835 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT635.900S 2022-03-16T18:14:53.000 Mulliken charges: 1 1 2 3 4 5 6 7 Pd P H H H H H 0.183156 -0.341681 0.045330 0.045554 0.045185 -0.094266 0.116723 0.00000 -77.09636 -6.58102 -4.74229 -4.74228 -4.73916 -3.38833 -2.08199 -2.05951 -2.05947 -0.66931 -0.48327 -0.40929 -0.40925 -0.35018 -0.22917 -0.22906 -0.20577 -0.20577 -0.19760 -0.04650 -0.01288 -0.01262 -0.00062 0.01938 0.03954 0.03959 0.05055 0.06264 0.06319 0.06847 0.12033 0.12086 0.13905 0.13961 0.16286 0.17178 0.17319 0.22424 0.23877 0.25941 0.36521 0.38776 0.41733 0.41795 0.56375 0.56450 0.57410 0.65784 0.65787 0.72896 0.72918 0.79271 0.81055 0.81284 0.85939 0.98306 0.98328 1.00638 1.16312 1.19050 1.19196 1.21738 1.34344 2.47472 39.56004 39.56028 39.86712 51.27272 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 Pd P H H H H H 0.186329 -0.344160 0.045701 0.045938 0.045564 -0.108161 0.128788 0.00000 -1.78181027e-01 -2.21456623e-03 -3.75191915e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4529 -0.0056 -0.0095 0.4530 -29.5614 -37.6846 -37.6843 -0.0040 -0.0190 -0.0004 5.4154 -2.7078 -2.7076 -0.0040 -0.0190 -0.0004 43.4101 0.0950 0.0574 8.2873 0.0523 0.0674 8.2891 0.0195 -0.0547 0.0009 -428.0597 -64.2416 -64.2343 -0.1072 -0.2336 0.0593 0.0047 -0.2873 -0.0029 -88.7249 -88.6916 -21.3995 -0.0149 0.2958 0.0844 (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)|(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)|(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) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-KIMIK2147 LMORAN 2022-03-16T00:00:00.000 1 H2_eta1_PdPH3 complex optimization vacuum 0 1 B5=1.89412953 A4=179.22164272 D3=-18.39911158 B6=0.75400546 D4=164.8885841 A5=178.61752 Version=EM64L-G09RevD.01 State=1-A HF=-472.2668716 RMSD=3.531e-09 RMSF=2.191e-03 Dipole=0.1781789,0.002518,-0.0036626 Quadrupole=4.0262145,-2.0132368,-2.0129778,-0.0001551,0.0127737,0.0003244 PG=C01 [X(H5P1Pd1)] 0 -0.558505 -0.001997 0.000595 0 1.69203 0.001863 0.000392 0 2.410069 -1.051009 -0.617896 0 2.392699 1.065616 -0.619098 0 2.422543 0.008702 1.213981 1 B5 2 A4 4 D3 0 6 B6 1 A5 4 D4 0 Gaussian 09 15 C1[X(H5PPd)] RB3LYP GenECP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 0 0 0 0 0 0 0 137.393761 AuxInfo=1/0/N:2;1;6;7/rA:7PdP4HHHHH0/rB:s1;s2;s2;s2;s1;;/rC:;;;;;;; H2_eta1_PdPH3 complex optimization vacuum 1 2 3 4 5 6 7 106 31 1 1 1 1 1 105.9032000 30.9737634 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 -237.3600000 -12.9400000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-31514.chk" Berny optimization. 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. 0.00000 0.00000 0.00997 0.01921 0.34127 1000.00000 Angle between NR and scaled steps= 40.21 degrees. Angle between quadratic step and forces= 89.07 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000025 0.298721 0.122881 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.898421e-07 Grimme-D3 -0.0025246802 0.000000 2.250538 0.000000 3.208643 1.416474 0.000000 3.198972 1.416430 2.116697 0.000000 3.218550 1.416508 2.116345 2.116161 0.000000 1.894130 4.144573 5.016747 4.994709 5.025028 0.000000 2.647978 4.898489 5.749142 5.730915 5.758829 0.754005 0.000000 H5PPd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 137.393761 AuxInfo=1/0/N:2;1;6;7/rA:7PdP4HHHHH0/rB:s1;s2;s2;s2;s1;;/rC:;;;;;;; 111.9342237 3.2038363 3.2037919 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= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 72 72 72 72 72 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 1 1 -472.266871640841 -472.266871641 1 3.919559390324e+02 -1.299763677154e+03 3.321336707461e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=3682453. IVT= 35510 IEndB= 35510 NGot= 2621440000 MDV= 2618651460 LenX= 2618651460 LenY= 2618645835 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 7. Will process 8 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 2621439858 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=3647701. 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= 2346 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 22 vectors produced by pass 0 Test12= 3.88D-15 4.17D-09 XBig12= 9.87D+01 5.90D+00. AX will form 22 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.88D-15 4.17D-09 XBig12= 2.62D+01 1.66D+00. 21 vectors produced by pass 2 Test12= 3.88D-15 4.17D-09 XBig12= 5.74D-01 2.28D-01. 21 vectors produced by pass 3 Test12= 3.88D-15 4.17D-09 XBig12= 3.52D-03 1.70D-02. 21 vectors produced by pass 4 Test12= 3.88D-15 4.17D-09 XBig12= 2.15D-05 1.50D-03. 17 vectors produced by pass 5 Test12= 3.88D-15 4.17D-09 XBig12= 7.50D-08 8.72D-05. 5 vectors produced by pass 6 Test12= 3.88D-15 4.17D-09 XBig12= 1.28D-10 2.31D-06. 3 vectors produced by pass 7 Test12= 3.88D-15 4.17D-09 XBig12= 1.32D-13 6.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 131 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.899 0.033 55.123 0.007 -0.028 55.256 113.771 0.040 79.753 -0.032 -0.010 79.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT128.100S 2022-03-16T18:15:04.000 -77.09636 -6.58102 -4.74229 -4.74228 -4.73916 -3.38833 -2.08199 -2.05951 -2.05947 -0.66931 -0.48327 -0.40929 -0.40925 -0.35018 -0.22917 -0.22906 -0.20577 -0.20577 -0.19760 -0.04650 -0.01288 -0.01262 -0.00062 0.01938 0.03954 0.03959 0.05055 0.06264 0.06319 0.06847 0.12033 0.12086 0.13905 0.13961 0.16286 0.17178 0.17319 0.22424 0.23877 0.25941 0.36521 0.38776 0.41733 0.41795 0.56375 0.56450 0.57410 0.65784 0.65787 0.72896 0.72918 0.79271 0.81055 0.81284 0.85939 0.98306 0.98328 1.00638 1.16312 1.19050 1.19196 1.21738 1.34344 2.47472 39.56004 39.56028 39.86712 51.27272 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 Pd P H H H H H 0.186329 -0.344160 0.045701 0.045938 0.045564 -0.108161 0.128788 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 Pd P 0.206956 -0.206956 0.00000 -1.78181068e-01 -2.21461009e-03 -3.75180632e-03 8.88993409e+01 3.34804201e-02 5.51230516e+01 7.36520640e-03 -2.81515028e-02 5.52559857e+01 -551.3867 -550.8516 -62.5267 -0.0008 0.0017 0.0021 29.0094 30.3328 89.6278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -551.3859 -550.8431 89.6271 89.8319 310.7659 415.6366 417.2869 508.3401 1041.3491 1155.0599 1155.8176 2447.7004 2448.6165 2451.3603 4209.2725 1.0092 1.0092 1.1129 1.1128 10.7476 1.1363 1.1361 1.0224 1.0804 1.0261 1.0260 1.0406 1.0364 1.0343 1.0078 0.1808 0.1804 0.0053 0.0053 0.6115 0.1157 0.1166 0.1557 0.6903 0.8066 0.8076 3.6733 3.6613 3.6620 10.5209 4.0570 4.0038 1.3103 1.3143 22.7664 6.7323 6.7235 6.5867 188.5341 13.3935 13.5241 60.9763 91.6313 104.1230 20.9043 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.84 0.05 0.02 -0.54 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.84 -0.01 -0.03 0.54 0.00 0.02 -0.01 0.00 -0.03 0.02 -0.06 -0.06 0.04 0.03 -0.06 0.03 0.03 -0.07 0.03 0.00 -0.47 0.25 0.00 -0.73 0.40 0.00 0.01 0.02 0.00 -0.02 -0.03 0.00 -0.04 -0.07 0.06 -0.04 -0.06 -0.05 -0.03 -0.06 -0.01 -0.25 -0.47 0.00 -0.40 -0.73 0.16 0.00 0.00 -0.49 0.00 0.00 -0.49 -0.01 -0.01 -0.47 0.00 -0.01 -0.51 -0.01 -0.02 -0.10 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.06 0.04 -0.14 -0.32 0.56 -0.12 -0.30 -0.58 -0.15 -0.31 0.00 0.01 0.02 0.00 0.02 0.04 0.00 -0.01 0.00 0.00 0.06 -0.03 -0.66 -0.30 0.13 0.36 -0.30 0.15 0.30 -0.32 0.14 0.00 0.02 -0.01 0.00 0.04 -0.02 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.70 0.02 0.01 -0.71 -0.01 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.50 -0.26 0.12 -0.50 0.24 0.16 -0.49 0.01 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.22 0.36 0.41 0.09 -0.42 0.55 -0.32 -0.16 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.25 0.09 0.50 0.32 -0.05 -0.27 -0.08 0.70 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.45 0.71 -0.36 0.02 0.02 0.03 0.21 0.01 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 0.18 -0.30 0.17 -0.11 -0.15 -0.09 0.45 0.05 -0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.05 -0.11 0.04 0.47 0.72 0.47 0.08 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.71 0.01 0.00 -0.71 -0.01 0.00 46 15 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 46 15 1 1 1 1 1 105.90320 30.97376 1.00783 1.00783 1.00783 1.00783 1.00783 141.91609 16.12323 563.30631 563.31411 1.0 -4.9E-4 1.0E-5 4.9E-4 0.99998 -0.0068 -1.0E-5 0.0068 0.99998 asymmetric 1 5.37199 0.15376 0.15376 111.93422 3.20384 3.20379 100131.4 128.95 129.25 447.12 598.01 600.38 731.39 1498.27 1661.87 1662.96 3521.69 3523.01 3526.96 6056.20 0.038138 0.043763 0.044708 0.008964 -472.228734 -472.223108 -472.222164 -472.257908 27.462 16.440 75.229 0.000 0.000 0.000 0.889 2.981 40.762 0.889 2.981 23.152 25.685 10.478 11.315 1 0.602 1.957 3.668 2 0.602 1.956 3.664 3 0.700 1.653 1.358 4 0.779 1.436 0.907 5 0.780 1.433 0.901 6 0.864 1.232 0.638 0.752999e-04 -4.123206 -9.494032 0.262445e+14 13.419038 30.898476 0.442559e-16 -16.354028 -37.656542 1 0.229416e+01 0.360623 0.830365 2 0.228884e+01 0.359616 0.828046 3 0.608203e+00 -0.215951 -0.497246 4 0.423863e+00 -0.372774 -0.858344 5 0.421659e+00 -0.375039 -0.863558 6 0.320912e+00 -0.493613 -1.136587 0.154246e+02 1.188215 2.735966 1 0.284801e+01 0.454541 1.046620 2 0.284282e+01 0.453749 1.044796 3 0.128734e+01 0.109695 0.252582 4 0.115548e+01 0.062764 0.144520 5 0.115406e+01 0.062229 0.143287 6 0.109413e+01 0.039067 0.089955 0.100000e+01 0.000000 0.000000 0.664512e+08 7.822503 18.011978 0.256047e+05 4.408320 10.150532 vacuum ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4529 -0.0056 -0.0095 0.4530 -29.5614 -37.6846 -37.6843 -0.0040 -0.0190 -0.0004 5.4154 -2.7078 -2.7076 -0.0040 -0.0190 -0.0004 43.4101 0.0950 0.0574 8.2873 0.0523 0.0674 8.2891 0.0195 -0.0547 0.0009 -428.0597 -64.2416 -64.2343 -0.1072 -0.2336 0.0593 0.0047 -0.2873 -0.0029 -88.7249 -88.6916 -21.3995 -0.0149 0.2958 0.0844 (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)|(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) GINC-KIMIK2147 LMORAN 2022-03-16T00:00:00.000 1 H2_eta1_PdPH3 complex optimization vacuum 0 1 B5=1.89412953 A4=179.22164272 D3=-18.39911158 B6=0.75400546 D4=164.8885841 A5=178.61752 Version=EM64L-G09RevD.01 State=1-A HF=-472.2668716 RMSD=8.962e-10 RMSF=2.191e-03 ZeroPoint=0.038138 Thermal=0.0437635 Dipole=0.1781789,0.0025181,-0.0036625 DipoleDeriv=-0.8499779,-0.0006025,-0.0007251,-0.0034383,-0.0226964,0.0000163,-0.0001717,0.0000196,-0.0229215,1.6183127,0.0018401,-0.000203,0.005464,0.242182,0.0005093,-0.0041492,0.0002235,0.2431021,-0.2968933,0.1626219,0.0947377,0.0637234,-0.0937609,-0.0261397,0.0381881,-0.0281073,-0.0659111,-0.29216,-0.1633782,0.0943816,-0.0660654,-0.0966097,0.0273472,0.0385316,0.0284154,-0.0657454,-0.2994614,-0.0009917,-0.1886316,-0.0010098,-0.049778,-0.0016547,-0.0722062,-0.0004709,-0.1090018,0.1640277,-0.0007549,0.0006418,0.0056661,-0.0381152,-0.000112,-0.0009577,-0.0000992,-0.038166,-0.0438478,0.0012654,-0.0002016,-0.0043399,0.0587783,0.0000335,0.0007651,0.0000189,0.0586437 Polar=88.8992859,0.0536992,55.1204631,-0.0122271,0.0208328,55.2586293 PG=C01 [X(H5P1Pd1)] NImag=2 0 -0.558505 -0.001997 0.000595 0 1.69203 0.001863 0.000392 0 2.410069 -1.051009 -0.617896 0 2.392699 1.065616 -0.619098 0 2.422543 0.008702 1.213981 1 B5 2 A4 4 D3 0 6 B6 1 A5 4 D4 0