From owner-chemistry@ccl.net Sat Feb 25 09:44:00 2023 From: "Cheng Fei Phung feiphung=-=hotmail.com" To: CCL Subject: CCL:G: Help with DFT convergence failure for Fe2CO2 in Gaussian software Message-Id: <-54852-230225050904-14640-fcywdRlMdpCJ1erHc125XQ|,|server.ccl.net> X-Original-From: "Cheng Fei Phung" Date: Sat, 25 Feb 2023 05:09:02 -0500 Sent to CCL by: "Cheng Fei Phung" [feiphung{:}hotmail.com] With the following gaussian16 gjf input file, I got some convergence failure issues. Could anyone help ? Gaussian input gjf file ``` %chk=step_000_DFT.chk # opt b3lyp/6-31g geom=connectivity Fe2CO2_OPT 0 1 Fe 2.74538330 8.28679554 5.00000000 O 4.55208397 8.06717607 5.00000000 C 5.30819317 9.07309328 5.00000000 O 5.97838127 9.96470142 5.00000000 1 2 1.0 2 3 2.0 3 4 3.0 4 ``` Gaussian log file ``` %chk=step_000_DFT.chk ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- Fe2CO2_OPT ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Fe 2.74538 8.2868 5. O 4.55208 8.06718 5. C 5.30819 9.07309 5. O 5.97838 9.9647 5. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.82 estimate D2E/DX2 ! ! R2 R(2,3) 1.2584 estimate D2E/DX2 ! ! R3 R(3,4) 1.1154 estimate D2E/DX2 ! ! A1 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A2 L(2,3,4,1,-1) 180.0 estimate D2E/DX2 ! ! A3 L(2,3,4,1,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 2.745383 8.286796 5.000000 2 8 0 4.552084 8.067176 5.000000 3 6 0 5.308193 9.073093 5.000000 4 8 0 5.978381 9.964701 5.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Fe 0.000000 2 O 1.820000 0.000000 3 C 2.680720 1.258400 0.000000 4 O 3.642478 2.373800 1.115400 0.000000 Stoichiometry CFeO2 Framework group CS[SG(CFeO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -1.018287 -0.652610 -0.000000 2 8 0 -0.000000 0.855864 0.000000 3 6 0 1.255302 0.767619 0.000000 4 8 0 2.367956 0.689403 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 37.1744583 2.4897380 2.3334561 Standard basis: 6-31G (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 56 basis functions, 160 primitive gaussians, 56 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 178.7145642873 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. 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. EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -1451.84990065 A.U. after 22 cycles NFock= 22 Conv=0.66D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') Virtual (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -256.04016 -29.99951 -25.87326 -25.85859 -25.85805 Alpha occ. eigenvalues -- -19.31120 -19.28742 -10.45249 -3.41064 -2.20510 Alpha occ. eigenvalues -- -2.17421 -2.16694 -1.26882 -1.17261 -0.64217 Alpha occ. eigenvalues -- -0.58881 -0.57965 -0.57594 -0.44473 -0.43175 Alpha occ. eigenvalues -- -0.22416 -0.22137 -0.20382 -0.15336 Alpha virt. eigenvalues -- -0.07558 -0.07420 -0.03518 -0.03067 -0.02764 Alpha virt. eigenvalues -- -0.00807 0.00082 0.10567 0.12952 0.29804 Alpha virt. eigenvalues -- 0.31948 0.36712 0.41870 0.45104 0.54770 Alpha virt. eigenvalues -- 0.63606 0.74556 0.85137 0.88355 0.92857 Alpha virt. eigenvalues -- 0.96917 1.00808 1.01595 1.25495 1.50958 Alpha virt. eigenvalues -- 1.51252 1.55992 1.59723 1.70732 1.86833 Alpha virt. eigenvalues -- 2.01356 20.37339 Condensed to atoms (all electrons): 1 2 3 4 1 Fe 26.065938 -0.058002 0.083106 -0.030239 2 O -0.058002 8.304619 0.168196 0.010116 3 C 0.083106 0.168196 4.724609 0.417125 4 O -0.030239 0.010116 0.417125 7.724230 Mulliken charges: 1 1 Fe -0.060803 2 O -0.424929 3 C 0.606964 4 O -0.121232 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -0.060803 2 O -0.424929 3 C 0.606964 4 O -0.121232 Electronic spatial extent (au): = 453.0609 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6708 Y= 1.8514 Z= -0.0000 Tot= 2.4938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0872 YY= -34.7815 ZZ= -32.5686 XY= 0.8912 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9415 YY= -0.6357 ZZ= 1.5772 XY= 0.8912 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.4875 YYY= 8.6001 ZZZ= -0.0000 XYY= 3.5470 XXY= 1.7153 XXZ= 0.0000 XZZ= 0.7336 YZZ= 1.9407 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -415.5041 YYYY= -171.1039 ZZZZ= -55.1637 XXXY= -84.4690 XXXZ= 0.0000 YYYX= -75.7822 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.7121 XXZZ= -70.9019 YYZZ= -36.9432 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -24.7602 N-N= 1.787145642873D+02 E-N=-3.807626875025D+03 KE= 1.449497603530D+03 Symmetry A' KE= 1.287179877057D+03 Symmetry A" KE= 1.623177264732D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 -0.048820174 0.005157682 0.000000000 2 8 0.068584660 0.015861998 0.000000000 3 6 -0.104728901 -0.126023309 0.000000000 4 8 0.084964415 0.105003629 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.126023309 RMS 0.066118707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134986320 RMS 0.059949734 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22791 R2 0.00000 0.80209 R3 0.00000 0.00000 1.62060 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.05456 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.05456 ITU= 0 Eigenvalues --- 0.05456 0.05456 0.22791 0.25000 0.80209 Eigenvalues --- 1.62060 RFO step: Lambda=-2.30438557D-02 EMin= 5.45649275D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10911805 RMS(Int)= 0.00403264 Iteration 2 RMS(Cart)= 0.00524126 RMS(Int)= 0.00001569 Iteration 3 RMS(Cart)= 0.00001737 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.67D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43930 0.04909 0.00000 0.19560 0.19560 3.63490 R2 2.37803 -0.02868 0.00000 -0.03476 -0.03476 2.34327 R3 2.10780 0.13499 0.00000 0.08213 0.08213 2.18993 A1 2.09440 0.00265 0.00000 0.00969 0.00969 2.10408 A2 3.14159 0.01018 0.00000 0.13112 0.13112 3.27271 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.134986 0.000450 NO RMS Force 0.059950 0.000300 NO Maximum Displacement 0.164913 0.001800 NO RMS Displacement 0.111408 0.001200 NO Predicted change in Energy=-1.225354D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 2.658115 8.232499 5.000000 2 8 0 4.576263 8.089032 5.000000 3 6 0 5.284531 9.106861 5.000000 4 8 0 6.065132 9.963375 5.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Fe 0.000000 2 O 1.923506 0.000000 3 C 2.768135 1.240008 0.000000 4 O 3.821478 2.393719 1.158859 0.000000 Stoichiometry CFeO2 Framework group CS[SG(CFeO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -1.022093 -0.757193 -0.000000 2 8 0 0.000000 0.872286 0.000000 3 6 0 1.239558 0.838897 0.000000 4 8 0 2.392133 0.959419 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 40.3135828 2.2660782 2.1454781 Standard basis: 6-31G (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 56 basis functions, 160 primitive gaussians, 56 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 172.3989508234 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 Initial guess from the checkpoint file: "step_000_DFT.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999288 -0.000000 -0.000000 -0.037733 Ang= -4.32 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') Virtual (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') ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. 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. SCF Done: E(RB3LYP) = -1451.86533909 A.U. after 18 cycles NFock= 18 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 -0.021775369 0.002114287 0.000000000 2 8 0.036955110 0.014737157 0.000000000 3 6 -0.039695691 -0.040384091 0.000000000 4 8 0.024515951 0.023532647 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.040384091 RMS 0.023135364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033908365 RMS 0.018980685 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.54D-02 DEPred=-1.23D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 5.0454D-01 7.5596D-01 Trust test= 1.26D+00 RLast= 2.52D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18668 R2 0.04604 0.76870 R3 -0.08608 0.12904 1.50110 A1 0.00316 0.00128 0.01538 0.25104 A2 -0.00501 0.00702 -0.00784 0.00077 0.05407 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A3 A3 0.05456 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05364 0.05456 0.17607 0.25109 0.75296 Eigenvalues --- 1.52783 RFO step: Lambda=-2.40357398D-03 EMin= 5.36398691D-02 Quartic linear search produced a step of 0.74433. Iteration 1 RMS(Cart)= 0.12055350 RMS(Int)= 0.00970928 Iteration 2 RMS(Cart)= 0.01171440 RMS(Int)= 0.00007671 Iteration 3 RMS(Cart)= 0.00008339 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.24D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63490 0.02187 0.14559 0.04745 0.19304 3.82794 R2 2.34327 -0.02250 -0.02587 -0.02538 -0.05125 2.29202 R3 2.18993 0.03391 0.06113 -0.01980 0.04133 2.23126 A1 2.10408 -0.00172 0.00721 -0.01780 -0.01059 2.09349 A2 3.27271 0.00495 0.09759 0.11009 0.20769 3.48040 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.033908 0.000450 NO RMS Force 0.018981 0.000300 NO Maximum Displacement 0.157853 0.001800 NO RMS Displacement 0.126480 0.001200 NO Predicted change in Energy=-2.644271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 2.586226 8.170844 5.000000 2 8 0 4.611490 8.130764 5.000000 3 6 0 5.237660 9.169515 5.000000 4 8 0 6.148665 9.920644 5.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Fe 0.000000 2 O 2.025661 0.000000 3 C 2.833275 1.212885 0.000000 4 O 3.968976 2.359359 1.180730 0.000000 Stoichiometry CFeO2 Framework group CS[SG(CFeO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.994550 -0.879340 -0.000000 2 8 0 -0.000000 0.885361 0.000000 3 6 0 1.212831 0.896868 0.000000 4 8 0 2.322666 1.299844 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.4271405 2.0987230 2.0097869 Standard basis: 6-31G (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 56 basis functions, 160 primitive gaussians, 56 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 168.0152669884 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 Initial guess from the checkpoint file: "step_000_DFT.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998838 -0.000000 -0.000000 -0.048193 Ang= -5.52 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') Virtual (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') ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. 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. SCF Done: E(RB3LYP) = -1451.86779894 A.U. after 19 cycles NFock= 19 Conv=0.32D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 -0.002475531 0.002170910 0.000000000 2 8 -0.009275511 -0.015400826 0.000000000 3 6 0.012873515 0.005174131 0.000000000 4 8 -0.001122473 0.008055785 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015400826 RMS 0.007028017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017401591 RMS 0.010265616 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.46D-03 DEPred=-2.64D-03 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 8.4853D-01 8.7386D-01 Trust test= 9.30D-01 RLast= 2.91D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14042 R2 0.04009 0.84593 R3 -0.15330 0.08559 1.42002 A1 0.01583 -0.02335 0.04566 0.25643 A2 0.00387 -0.03883 0.02611 0.01417 0.08070 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A3 A3 0.05456 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05456 0.07570 0.11658 0.25847 0.84223 Eigenvalues --- 1.45052 RFO step: Lambda=-2.28883397D-03 EMin= 5.45649275D-02 Quartic linear search produced a step of -0.27572. Iteration 1 RMS(Cart)= 0.11082651 RMS(Int)= 0.00968836 Iteration 2 RMS(Cart)= 0.01008655 RMS(Int)= 0.00002336 Iteration 3 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.37D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82794 0.00252 -0.05323 0.09099 0.03776 3.86570 R2 2.29202 0.01740 0.01413 -0.00542 0.00871 2.30074 R3 2.23126 0.00426 -0.01140 0.02206 0.01067 2.24192 A1 2.09349 -0.00809 0.00292 -0.02802 -0.02510 2.06839 A2 3.48040 -0.01548 -0.05726 -0.11944 -0.17670 3.30370 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.017402 0.000450 NO RMS Force 0.010266 0.000300 NO Maximum Displacement 0.128723 0.001800 NO RMS Displacement 0.114165 0.001200 NO Predicted change in Energy=-1.691720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 2.587635 8.230504 5.000000 2 8 0 4.627577 8.077882 5.000000 3 6 0 5.286906 9.101397 5.000000 4 8 0 6.081924 9.981983 5.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Fe 0.000000 2 O 2.045643 0.000000 3 C 2.836286 1.217497 0.000000 4 O 3.908674 2.395981 1.186375 0.000000 Stoichiometry CFeO2 Framework group CS[SG(CFeO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -1.016902 -0.832967 -0.000000 2 8 0 0.000000 0.942016 0.000000 3 6 0 1.217184 0.914423 0.000000 4 8 0 2.392045 1.079312 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 36.6647851 2.1527648 2.0333756 Standard basis: 6-31G (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 56 basis functions, 160 primitive gaussians, 56 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 167.4803273251 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 Initial guess from the checkpoint file: "step_000_DFT.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999651 0.000000 0.000000 0.026421 Ang= 3.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') Virtual (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') ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. 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. SCF Done: E(RB3LYP) = -1451.86993099 A.U. after 20 cycles NFock= 20 Conv=0.21D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 -0.010173453 0.000922091 0.000000000 2 8 0.011409240 0.005539559 0.000000000 3 6 0.011036141 0.003010680 0.000000000 4 8 -0.012271929 -0.009472330 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012271929 RMS 0.007282357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015252918 RMS 0.008296351 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.13D-03 DEPred=-1.69D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.4270D+00 5.4884D-01 Trust test= 1.26D+00 RLast= 1.83D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13140 R2 -0.02952 0.99443 R3 -0.23876 0.34060 1.90547 A1 0.05061 -0.06539 -0.04074 0.26467 A2 0.04857 -0.06039 -0.02384 0.01003 0.05698 A3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.05456 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02325 0.05456 0.11590 0.27228 0.89025 Eigenvalues --- 2.05128 RFO step: Lambda=-1.20946373D-02 EMin= 2.32527414D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15753061 RMS(Int)= 0.20973352 Iteration 2 RMS(Cart)= 0.13523802 RMS(Int)= 0.11137030 Iteration 3 RMS(Cart)= 0.13302814 RMS(Int)= 0.03128275 Iteration 4 RMS(Cart)= 0.05140568 RMS(Int)= 0.00161966 Iteration 5 RMS(Cart)= 0.00130705 RMS(Int)= 0.00000029 Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.64D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86570 0.01021 0.07552 0.32854 0.40406 4.26977 R2 2.30074 -0.00610 0.01743 -0.06888 -0.05145 2.24928 R3 2.24192 -0.01525 0.02133 0.02114 0.04247 2.28440 A1 2.06839 -0.00058 -0.05020 -0.01718 -0.06738 2.00101 A2 3.30370 -0.00621 -0.35341 -0.30291 -0.65631 2.64738 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015253 0.000450 NO RMS Force 0.008296 0.000300 NO Maximum Displacement 0.693437 0.001800 NO RMS Displacement 0.448339 0.001200 NO Predicted change in Energy=-8.001698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 2.579834 8.473124 5.000000 2 8 0 4.778043 7.950580 5.000000 3 6 0 5.511192 8.888255 5.000000 4 8 0 5.714973 10.079806 5.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Fe 0.000000 2 O 2.259464 0.000000 3 C 2.960607 1.190270 0.000000 4 O 3.522857 2.326251 1.208851 0.000000 Stoichiometry CFeO2 Framework group CS[SG(CFeO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.966237 -0.834438 0.000000 2 8 0 0.000000 1.208003 0.000000 3 6 0 1.190189 1.194115 0.000000 4 8 0 2.247629 0.608333 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2901624 2.4360723 2.1497469 Standard basis: 6-31G (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 56 basis functions, 160 primitive gaussians, 56 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 164.7531395730 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 Initial guess from the checkpoint file: "step_000_DFT.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999818 -0.000000 -0.000000 0.019085 Ang= 2.19 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') Virtual (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') ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. 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. SCF Done: E(RB3LYP) = -1451.86781785 A.U. after 29 cycles NFock= 29 Conv=0.68D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 -0.000106178 -0.001199482 0.000000000 2 8 -0.022429963 -0.045931231 0.000000000 3 6 0.012626790 0.068317076 -0.000000000 4 8 0.009909351 -0.021186363 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.068317076 RMS 0.025800431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051010880 RMS 0.025578300 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 2.11D-03 DEPred=-8.00D-04 R=-2.64D+00 Trust test=-2.64D+00 RLast= 7.77D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11669 R2 -0.02838 1.07683 R3 -0.21577 0.34457 2.09097 A1 0.05177 -0.05911 -0.07704 0.26881 A2 0.03897 0.01349 -0.02266 0.01257 0.07606 A3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.05456 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04560 0.05456 0.11036 0.27536 0.97425 Eigenvalues --- 2.22379 RFO step: Lambda=-1.61754693D-03 EMin= 4.55975139D-02 Quartic linear search produced a step of -0.47194. Iteration 1 RMS(Cart)= 0.15811510 RMS(Int)= 0.04467587 Iteration 2 RMS(Cart)= 0.06373588 RMS(Int)= 0.00306302 Iteration 3 RMS(Cart)= 0.00300025 RMS(Int)= 0.00000161 Iteration 4 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.80D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26977 -0.00018 -0.19069 0.09796 -0.09273 4.17703 R2 2.24928 0.05101 0.02428 0.02456 0.04884 2.29813 R3 2.28440 -0.01921 -0.02005 -0.00232 -0.02237 2.26203 A1 2.00101 0.00510 0.03180 -0.00841 0.02339 2.02439 A2 2.64738 0.03047 0.30974 -0.00753 0.30221 2.94959 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.051011 0.000450 NO RMS Force 0.025578 0.000300 NO Maximum Displacement 0.378753 0.001800 NO RMS Displacement 0.217004 0.001200 NO Predicted change in Energy=-5.780911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 2.534212 8.352795 5.000000 2 8 0 4.714518 7.989350 5.000000 3 6 0 5.419911 8.979987 5.000000 4 8 0 5.915400 10.069634 5.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Fe 0.000000 2 O 2.210391 0.000000 3 C 2.953071 1.216117 0.000000 4 O 3.792093 2.402020 1.197013 0.000000 Stoichiometry CFeO2 Framework group CS[SG(CFeO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -1.014471 -0.849253 0.000000 2 8 0 0.000000 1.114590 -0.000000 3 6 0 1.215789 1.086353 -0.000000 4 8 0 2.385187 0.830717 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 23.0469831 2.2019757 2.0099402 Standard basis: 6-31G (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 56 basis functions, 160 primitive gaussians, 56 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 162.9824772784 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 Lowest energy guess from the checkpoint file: "step_000_DFT.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999926 0.000000 0.000000 0.012166 Ang= 1.39 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999974 0.000000 0.000000 -0.007207 Ang= -0.83 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') Virtual (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") Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -1451.87361189 A.U. after 18 cycles NFock= 18 Conv=0.21D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 -0.006762521 -0.001014838 0.000000000 2 8 0.011220750 0.011788104 0.000000000 3 6 0.004974942 0.013029182 0.000000000 4 8 -0.009433172 -0.023802448 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023802448 RMS 0.009839026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025570291 RMS 0.012326163 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 DE= -3.68D-03 DEPred=-5.78D-03 R= 6.37D-01 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 7.1352D-01 1.4219D+00 Trust test= 6.37D-01 RLast= 4.74D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.07892 R2 -0.04213 1.06304 R3 -0.14729 0.43165 2.00869 A1 0.03635 -0.10299 -0.07973 0.28443 A2 0.04635 -0.02243 -0.03787 0.01948 0.06194 A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.05456 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02068 0.05456 0.10139 0.27689 0.90307 Eigenvalues --- 2.19500 RFO step: Lambda=-7.63600493D-04 EMin= 2.06752381D-02 Quartic linear search produced a step of 0.01078. Iteration 1 RMS(Cart)= 0.02970283 RMS(Int)= 0.00010846 Iteration 2 RMS(Cart)= 0.00018717 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.39D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17703 0.00650 0.00335 0.05881 0.06216 4.23919 R2 2.29813 -0.01136 -0.00003 -0.00366 -0.00369 2.29444 R3 2.26203 -0.02557 0.00022 -0.00697 -0.00675 2.25528 A1 2.02439 0.00885 -0.00047 0.02112 0.02064 2.04504 A2 2.94959 0.00285 -0.00382 -0.00633 -0.01014 2.93945 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.025570 0.000450 NO RMS Force 0.012326 0.000300 NO Maximum Displacement 0.057690 0.001800 NO RMS Displacement 0.029816 0.001200 NO Predicted change in Energy=-3.920710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 2.503684 8.341721 5.000000 2 8 0 4.720653 7.999117 5.000000 3 6 0 5.433581 8.981934 5.000000 4 8 0 5.926124 10.068995 5.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Fe 0.000000 2 O 2.243285 0.000000 3 C 2.999028 1.214164 0.000000 4 O 3.833611 2.395319 1.193441 0.000000 Stoichiometry CFeO2 Framework group CS[SG(CFeO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -1.013891 -0.880127 -0.000000 2 8 0 0.000000 1.120961 -0.000000 3 6 0 1.214147 1.127363 0.000000 4 8 0 2.384536 0.893928 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 23.3483867 2.1444291 1.9640420 Standard basis: 6-31G (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 56 basis functions, 160 primitive gaussians, 56 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 161.6461473076 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 Initial guess from the checkpoint file: "step_000_DFT.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999955 0.000000 0.000000 -0.009478 Ang= -1.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') Virtual (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') ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. 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. SCF Done: E(RB3LYP) = -1451.87429043 A.U. after 17 cycles NFock= 17 Conv=0.26D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 -0.005278832 -0.001002632 0.000000000 2 8 0.010131641 0.009759476 0.000000000 3 6 0.000804496 0.008975450 0.000000000 4 8 -0.005657306 -0.017732294 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017732294 RMS 0.007384748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018484645 RMS 0.009558264 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 7 DE= -6.79D-04 DEPred=-3.92D-04 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 1.2000D+00 2.0017D-01 Trust test= 1.73D+00 RLast= 6.67D-02 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.03412 R2 0.01695 0.68290 R3 0.00606 0.07558 1.40939 A1 -0.02715 0.02674 0.17851 0.19217 A2 0.00174 -0.00012 0.13342 -0.02294 0.07443 A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.05456 ITU= 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02621 0.05044 0.05456 0.18532 0.67598 Eigenvalues --- 1.45507 RFO step: Lambda=-2.40776496D-03 EMin= 2.62092646D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.22169776 RMS(Int)= 0.01828870 Iteration 2 RMS(Cart)= 0.01788500 RMS(Int)= 0.00011308 Iteration 3 RMS(Cart)= 0.00017225 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.46D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23919 0.00506 0.12432 0.04181 0.16613 4.40533 R2 2.29444 -0.00994 -0.00738 -0.01079 -0.01817 2.27627 R3 2.25528 -0.01848 -0.01350 -0.03180 -0.04531 2.20997 A1 2.04504 0.00764 0.04129 0.08208 0.12336 2.16840 A2 2.93945 0.00487 -0.02028 0.20096 0.18068 3.12013 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018485 0.000450 NO RMS Force 0.009558 0.000300 NO Maximum Displacement 0.327091 0.001800 NO RMS Displacement 0.228521 0.001200 NO Predicted change in Energy=-2.174380D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 2.368510 8.205953 5.000000 2 8 0 4.697382 8.101841 5.000000 3 6 0 5.418936 9.066363 5.000000 4 8 0 6.099214 10.017610 5.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Fe 0.000000 2 O 2.331198 0.000000 3 C 3.169448 1.204551 0.000000 4 O 4.147318 2.373879 1.169465 0.000000 Stoichiometry CFeO2 Framework group CS[SG(CFeO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.997386 -1.046195 -0.000000 2 8 0 0.000000 1.060866 0.000000 3 6 0 1.190017 1.247420 0.000000 4 8 0 2.348993 1.403703 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 33.0882712 1.8397115 1.7428111 Standard basis: 6-31G (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 56 basis functions, 160 primitive gaussians, 56 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 156.8749464765 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 Initial guess from the checkpoint file: "step_000_DFT.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998225 0.000000 0.000000 -0.059559 Ang= -6.83 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') Virtual (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') ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. 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. SCF Done: E(RB3LYP) = -1451.87602382 A.U. after 22 cycles NFock= 22 Conv=0.37D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 -0.003851077 -0.000715079 0.000000000 2 8 0.004238042 0.007739270 0.000000000 3 6 -0.011114390 -0.025897542 0.000000000 4 8 0.010727425 0.018873352 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025897542 RMS 0.010640696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021591506 RMS 0.009617902 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 7 8 DE= -1.73D-03 DEPred=-2.17D-03 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 1.2000D+00 8.3702D-01 Trust test= 7.97D-01 RLast= 2.79D-01 DXMaxT set to 8.37D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.02499 R2 0.02838 0.76975 R3 0.01936 -0.02384 1.62395 A1 -0.03853 0.02306 0.21921 0.19528 A2 0.01794 0.00701 0.01554 -0.01990 0.05621 A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.05456 ITU= 1 1 1 -1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00923 0.05320 0.05456 0.17878 0.77147 Eigenvalues --- 1.65748 RFO step: Lambda=-2.80845870D-03 EMin= 9.23414545D-03 Quartic linear search produced a step of -0.11821. Iteration 1 RMS(Cart)= 0.10197437 RMS(Int)= 0.08184751 Iteration 2 RMS(Cart)= 0.06677561 RMS(Int)= 0.00015179 Iteration 3 RMS(Cart)= 0.00033214 RMS(Int)= 0.00000004 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.97D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40533 0.00382 -0.01964 0.41990 0.40026 4.80558 R2 2.27627 -0.00586 0.00215 -0.02557 -0.02342 2.25285 R3 2.20997 0.02159 0.00536 -0.00725 -0.00190 2.20807 A1 2.16840 0.00390 -0.01458 0.10091 0.08633 2.25473 A2 3.12013 -0.00498 -0.02136 -0.14762 -0.16898 2.95115 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.021592 0.000450 NO RMS Force 0.009618 0.000300 NO Maximum Displacement 0.301262 0.001800 NO RMS Displacement 0.159710 0.001200 NO Predicted change in Energy=-1.641297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 2.209089 8.180011 5.000000 2 8 0 4.751527 8.126275 5.000000 3 6 0 5.524147 9.034181 5.000000 4 8 0 6.099278 10.051299 5.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Fe 0.000000 2 O 2.543006 0.000000 3 C 3.423334 1.192156 0.000000 4 O 4.316861 2.349926 1.168462 0.000000 Stoichiometry CFeO2 Framework group CS[SG(CFeO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.972541 -1.196519 -0.000000 2 8 0 0.000000 1.153171 0.000000 3 6 0 1.141863 1.495787 0.000000 4 8 0 2.304363 1.613674 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 30.8680433 1.6483805 1.5648178 Standard basis: 6-31G (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 56 basis functions, 160 primitive gaussians, 56 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 150.3516610546 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 Initial guess from the checkpoint file: "step_000_DFT.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999296 0.000000 0.000000 -0.037523 Ang= -4.30 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') Virtual (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') ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. 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. SCF Done: E(RB3LYP) = -1451.87603168 A.U. after 24 cycles NFock= 24 Conv=0.15D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 -0.000166064 -0.000329281 -0.000000000 2 8 -0.002800180 -0.013425669 0.000000000 3 6 -0.019899502 -0.011378783 0.000000000 4 8 0.022865747 0.025133733 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025133733 RMS 0.012477444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033134375 RMS 0.015972393 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -7.86D-06 DEPred=-1.64D-03 R= 4.79D-03 Trust test= 4.79D-03 RLast= 4.44D-01 DXMaxT set to 4.19D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.02358 R2 0.02417 0.81301 R3 -0.01528 0.06675 1.44726 A1 -0.04196 0.02548 0.17898 0.18981 A2 0.00958 0.06486 0.09808 -0.02143 0.12950 A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.05456 ITU= -1 1 1 1 -1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.01202 0.05456 0.09959 0.19320 0.81119 Eigenvalues --- 1.48717 RFO step: Lambda=-1.02751126D-03 EMin= 1.20161427D-02 Quartic linear search produced a step of -0.49108. Iteration 1 RMS(Cart)= 0.07191963 RMS(Int)= 0.00415878 Iteration 2 RMS(Cart)= 0.00363323 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.37D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.80558 0.00016 -0.19656 0.16388 -0.03267 4.77291 R2 2.25285 0.01240 0.01150 -0.00572 0.00578 2.25863 R3 2.20807 0.03313 0.00093 0.01347 0.01440 2.22248 A1 2.25473 0.00162 -0.04240 0.04251 0.00012 2.25485 A2 2.95115 0.01663 0.08298 0.03291 0.11589 3.06704 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.033134 0.000450 NO RMS Force 0.015972 0.000300 NO Maximum Displacement 0.117573 0.001800 NO RMS Displacement 0.071866 0.001200 NO Predicted change in Energy=-1.245542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 2.204892 8.146713 5.000000 2 8 0 4.730606 8.143603 5.000000 3 6 0 5.487049 9.068984 5.000000 4 8 0 6.161495 10.032467 5.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Fe 0.000000 2 O 2.525716 0.000000 3 C 3.409273 1.195214 0.000000 4 O 4.383010 2.369652 1.176085 0.000000 Stoichiometry CFeO2 Framework group CS[SG(CFeO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.970273 -1.210254 0.000000 2 8 0 0.000000 1.121657 -0.000000 3 6 0 1.145389 1.463154 -0.000000 4 8 0 2.294345 1.714305 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7215963 1.6176394 1.5456302 Standard basis: 6-31G (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 56 basis functions, 160 primitive gaussians, 56 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 150.0472248426 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 Initial guess from the checkpoint file: "step_000_DFT.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999977 -0.000000 -0.000000 -0.006797 Ang= -0.78 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') Virtual (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') ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. 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. SCF Done: E(RB3LYP) = -1451.87748801 A.U. after 22 cycles NFock= 22 Conv=0.34D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 -0.001245199 -0.000452148 -0.000000000 2 8 -0.000402016 -0.001845350 0.000000000 3 6 -0.007506517 -0.008743637 0.000000000 4 8 0.009153732 0.011041135 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011041135 RMS 0.005352712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014295234 RMS 0.006128079 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.46D-03 DEPred=-1.25D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 7.0385D-01 3.6420D-01 Trust test= 1.17D+00 RLast= 1.21D-01 DXMaxT set to 4.19D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.02116 R2 0.01860 0.80098 R3 -0.04207 0.00121 1.18423 A1 -0.04617 0.01742 0.13460 0.18267 A2 0.00094 0.04778 0.00331 -0.03562 0.11863 A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.05456 ITU= 1 -1 1 1 1 -1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00733 0.05456 0.09959 0.19176 0.80503 Eigenvalues --- 1.20395 RFO step: Lambda=-5.68618921D-04 EMin= 7.32934880D-03 Quartic linear search produced a step of 0.26195. Iteration 1 RMS(Cart)= 0.12595822 RMS(Int)= 0.01150147 Iteration 2 RMS(Cart)= 0.01077219 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.19D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77291 0.00124 -0.00856 0.23702 0.22846 5.00137 R2 2.25863 0.00282 0.00151 -0.00753 -0.00602 2.25261 R3 2.22248 0.01430 0.00377 0.00837 0.01214 2.23462 A1 2.25485 0.00218 0.00003 0.06996 0.06999 2.32484 A2 3.06704 0.00259 0.03036 0.01527 0.04563 3.11267 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014295 0.000450 NO RMS Force 0.006128 0.000300 NO Maximum Displacement 0.217577 0.001800 NO RMS Displacement 0.135852 0.001200 NO Predicted change in Energy=-3.753860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 2.089755 8.074196 5.000000 2 8 0 4.733580 8.195565 5.000000 3 6 0 5.508926 9.100977 5.000000 4 8 0 6.251781 10.021028 5.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Fe 0.000000 2 O 2.646610 0.000000 3 C 3.570015 1.192029 0.000000 4 O 4.594847 2.374289 1.182508 0.000000 Stoichiometry CFeO2 Framework group CS[SG(CFeO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.932574 -1.339030 -0.000000 2 8 0 -0.000000 1.137832 0.000000 3 6 0 1.100722 1.595372 0.000000 4 8 0 2.205324 2.017487 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 40.8689589 1.4655449 1.4148103 Standard basis: 6-31G (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 56 basis functions, 160 primitive gaussians, 56 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 145.7201198998 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 Initial guess from the checkpoint file: "step_000_DFT.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999288 0.000000 0.000000 -0.037728 Ang= -4.32 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') Virtual (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') ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. 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. SCF Done: E(RB3LYP) = -1451.87795625 A.U. after 28 cycles NFock= 28 Conv=0.34D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 -0.000677739 -0.000300409 -0.000000000 2 8 -0.002556724 -0.001617657 0.000000000 3 6 0.001405790 -0.001215669 0.000000000 4 8 0.001828673 0.003133735 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003133735 RMS 0.001481038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003590468 RMS 0.002224942 Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -4.68D-04 DEPred=-3.75D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 7.0385D-01 7.3089D-01 Trust test= 1.25D+00 RLast= 2.44D-01 DXMaxT set to 7.04D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.02048 R2 0.01458 0.77921 R3 -0.05236 -0.08123 1.11465 A1 -0.04795 0.00752 0.10310 0.17820 A2 -0.00092 0.02357 0.03139 -0.04336 0.14998 A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.05456 ITU= 1 1 -1 1 1 1 -1 Use linear search instead of GDIIS. Eigenvalues --- 0.00521 0.05456 0.11587 0.21116 0.76332 Eigenvalues --- 1.14695 RFO step: Lambda=-1.05433535D-04 EMin= 5.21447598D-03 Quartic linear search produced a step of 0.44310. Iteration 1 RMS(Cart)= 0.08670569 RMS(Int)= 0.00067864 Iteration 2 RMS(Cart)= 0.00120304 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.87D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.00137 0.00069 0.10123 0.06237 0.16360 5.16497 R2 2.25261 0.00357 -0.00267 0.00419 0.00153 2.25413 R3 2.23462 0.00359 0.00538 0.00089 0.00627 2.24089 A1 2.32484 0.00143 0.03101 0.01864 0.04965 2.37449 A2 3.11267 -0.00125 0.02022 -0.01476 0.00546 3.11813 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003590 0.000450 NO RMS Force 0.002225 0.000300 NO Maximum Displacement 0.149184 0.001800 NO RMS Displacement 0.087397 0.001200 NO Predicted change in Energy=-1.048087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 2.010810 8.029290 5.000000 2 8 0 4.736741 8.228249 5.000000 3 6 0 5.532950 9.116455 5.000000 4 8 0 6.303541 10.017773 5.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Fe 0.000000 2 O 2.733182 0.000000 3 C 3.686109 1.192837 0.000000 4 O 4.730920 2.378500 1.185827 0.000000 Stoichiometry CFeO2 Framework group CS[SG(CFeO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.903114 -1.423762 -0.000000 2 8 0 0.000000 1.155903 0.000000 3 6 0 1.065144 1.692864 0.000000 4 8 0 2.136263 2.201675 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 45.0139011 1.3761565 1.3353330 Standard basis: 6-31G (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 56 basis functions, 160 primitive gaussians, 56 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 142.8857459390 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 Initial guess from the checkpoint file: "step_000_DFT.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999722 0.000000 0.000000 -0.023597 Ang= -2.70 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') Virtual (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') ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. 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. SCF Done: E(RB3LYP) = -1451.87810679 A.U. after 37 cycles NFock= 37 Conv=0.58D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 -0.000294305 -0.000196444 -0.000000000 2 8 -0.000475934 0.000796809 0.000000000 3 6 0.002190581 0.000311672 0.000000000 4 8 -0.001420341 -0.000912037 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002190581 RMS 0.000853014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001612054 RMS 0.000912967 Search for a local minimum. Step number 12 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.51D-04 DEPred=-1.05D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.1837D+00 5.1353D-01 Trust test= 1.44D+00 RLast= 1.71D-01 DXMaxT set to 7.04D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.01955 R2 0.01287 0.82413 R3 -0.04869 0.01542 1.33141 A1 -0.05125 -0.00509 0.08906 0.17029 A2 0.00283 0.05203 0.06866 -0.03759 0.14149 A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.05456 ITU= 1 1 1 -1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.05456 0.10917 0.20270 0.82775 Eigenvalues --- 1.34442 RFO step: Lambda=-2.77139606D-05 EMin= 2.83036532D-03 Quartic linear search produced a step of 0.46138. Iteration 1 RMS(Cart)= 0.06144517 RMS(Int)= 0.00038742 Iteration 2 RMS(Cart)= 0.00061486 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.22D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16497 0.00030 0.07548 0.03675 0.11223 5.27720 R2 2.25413 0.00007 0.00070 -0.00217 -0.00147 2.25267 R3 2.24089 -0.00161 0.00289 -0.00266 0.00023 2.24112 A1 2.37449 0.00102 0.02291 0.01653 0.03944 2.41393 A2 3.11813 -0.00113 0.00252 -0.00187 0.00065 3.11878 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001612 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.101757 0.001800 NO RMS Displacement 0.061762 0.001200 NO Predicted change in Energy=-4.623576D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 1.956963 7.996578 5.000000 2 8 0 4.737531 8.255233 5.000000 3 6 0 5.550415 9.127144 5.000000 4 8 0 6.339132 10.012811 5.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Fe 0.000000 2 O 2.792573 0.000000 3 C 3.767105 1.192061 0.000000 4 O 4.823754 2.377857 1.185951 0.000000 Stoichiometry CFeO2 Framework group CS[SG(CFeO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.875699 -1.484383 -0.000000 2 8 0 0.000000 1.167336 0.000000 3 6 0 1.032014 1.763957 0.000000 4 8 0 2.072013 2.333941 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.9402574 1.3193049 1.2846734 Standard basis: 6-31G (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 56 basis functions, 160 primitive gaussians, 56 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 141.1154565000 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 Initial guess from the checkpoint file: "step_000_DFT.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999844 -0.000000 -0.000000 -0.017664 Ang= -2.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') Virtual (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') ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. 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. SCF Done: E(RB3LYP) = -1451.87817161 A.U. after 36 cycles NFock= 36 Conv=0.28D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 -0.000106299 -0.000132521 -0.000000000 2 8 -0.000642663 0.000289174 0.000000000 3 6 0.001783121 0.000601826 0.000000000 4 8 -0.001034159 -0.000758479 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001783121 RMS 0.000689927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001249763 RMS 0.000677158 Search for a local minimum. Step number 13 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -6.48D-05 DEPred=-4.62D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.1837D+00 3.5692D-01 Trust test= 1.40D+00 RLast= 1.19D-01 DXMaxT set to 7.04D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.02062 R2 0.01171 0.82359 R3 -0.04165 -0.00642 1.22018 A1 -0.05323 -0.01179 0.10171 0.15692 A2 0.00366 0.04508 0.00828 -0.02308 0.11865 A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.05456 ITU= 1 1 1 1 -1 1 1 Eigenvalues --- 0.00203 0.05456 0.10675 0.17264 0.82675 Eigenvalues --- 1.23179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-5.87676950D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.34773 -1.34773 Iteration 1 RMS(Cart)= 0.08463719 RMS(Int)= 0.00079034 Iteration 2 RMS(Cart)= 0.00120074 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.77D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.27720 0.00011 0.15126 -0.00113 0.15013 5.42733 R2 2.25267 0.00040 -0.00198 0.00106 -0.00092 2.25175 R3 2.24112 -0.00125 0.00032 -0.00093 -0.00061 2.24051 A1 2.41393 0.00078 0.05315 0.00325 0.05640 2.47033 A2 3.11878 -0.00064 0.00088 0.00046 0.00133 3.12011 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001250 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.135822 0.001800 NO RMS Displacement 0.085203 0.001200 NO Predicted change in Energy=-3.011805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 1.885089 7.950494 5.000000 2 8 0 4.736381 8.294922 5.000000 3 6 0 5.573815 9.142601 5.000000 4 8 0 6.388757 10.003749 5.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Fe 0.000000 2 O 2.872019 0.000000 3 C 3.876573 1.191577 0.000000 4 O 4.949635 2.377065 1.185626 0.000000 Stoichiometry CFeO2 Framework group CS[SG(CFeO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.831772 -1.566792 -0.000000 2 8 0 0.000000 1.182144 0.000000 3 6 0 0.979592 1.860565 0.000000 4 8 0 1.968566 2.514506 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.9056335 1.2478402 1.2205959 Standard basis: 6-31G (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 56 basis functions, 160 primitive gaussians, 56 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8453126274 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 Initial guess from the checkpoint file: "step_000_DFT.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999697 0.000000 0.000000 -0.024620 Ang= -2.82 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') Virtual (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') ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. 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. >>>>>>>>>> Convergence criterion not met. SCF Done: E(RB3LYP) = -1451.87820815 A.U. after 129 cycles NFock=128 Conv=0.89D-04 -V/T= 2.0020 Convergence failure -- run terminated. ``` From owner-chemistry@ccl.net Sat Feb 25 12:12:00 2023 From: "Marcel Swart marcel.swart+/-gmail.com" To: CCL Subject: CCL:G: Help with DFT convergence failure for Fe2CO2 in Gaussian software Message-Id: <-54853-230225121021-18976-81+17j4dScK9Hg7UX0c+Ew:_:server.ccl.net> X-Original-From: Marcel Swart Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Sat, 25 Feb 2023 18:10:01 +0100 Mime-Version: 1.0 (Mac OS X Mail 16.0 \(3731.400.51.1.1\)) Sent to CCL by: Marcel Swart [marcel.swart**gmail.com] Use more geometry cycles, or, preferably, use dispersion and a proper basis set. > Could anyone help ? > > > Gaussian input gjf file > > ``` > %chk=step_000_DFT.chk > # opt b3lyp/6-31g geom=connectivity > > Fe2CO2_OPT > > 0 1 > Fe 2.74538330 8.28679554 5.00000000 > O 4.55208397 8.06717607 5.00000000 > C 5.30819317 9.07309328 5.00000000 > O 5.97838127 9.96470142 5.00000000 Marcel Swart ICREA Professor at University of Girona (UdG) Director of Institut de Química Computacional i Catàlisi, UdG Univ. Girona, Campus Montilivi (Ciències) c/ M.A. Capmany i Farnés, 69 17003 Girona, Spain www.marcelswart.eu marcel.swart#gmail.com From owner-chemistry@ccl.net Sat Feb 25 13:54:01 2023 From: "David Shobe shobedavid!A!gmail.com" To: CCL Subject: CCL:G: Help with DFT convergence failure for Fe2CO2 in Gaussian software Message-Id: <-54854-230225110741-7416-xXLKI8zEHithmcvISwYwlA:+:server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="000000000000cf5eff05f588704b" Date: Sat, 25 Feb 2023 10:07:09 -0600 MIME-Version: 1.0 Sent to CCL by: David Shobe [shobedavid%x%gmail.com] --000000000000cf5eff05f588704b Content-Type: text/plain; charset="UTF-8" I often, in cases of nonconvergence, add scf(qc,maxcyc=999), *but* I have to ask if your molecule is really a singlet, and if so, does it have diradical nature? On Sat, Feb 25, 2023, 9:46 AM Cheng Fei Phung feiphung=-=hotmail.com < owner-chemistry ~~ ccl.net> wrote: > > Sent to CCL by: "Cheng Fei Phung" [feiphung{:}hotmail.com] > With the following gaussian16 gjf input file, I got some convergence > failure issues. > > Could anyone help ? > > > Gaussian input gjf file > > ``` > %chk=step_000_DFT.chk > # opt b3lyp/6-31g geom=connectivity > > Fe2CO2_OPT > > 0 1 > Fe 2.74538330 8.28679554 5.00000000 > O 4.55208397 8.06717607 5.00000000 > C 5.30819317 9.07309328 5.00000000 > O 5.97838127 9.96470142 5.00000000 > > 1 2 1.0 > 2 3 2.0 > 3 4 3.0 > 4 > ``` > > > Gaussian log file > > ``` > %chk=step_000_DFT.chk > ----------------------------------- > # opt b3lyp/6-31g geom=connectivity > ----------------------------------- > 1/18=20,19=15,26=3,38=1,57=2/1,3; > 2/9=110,12=2,17=6,18=5,40=1/2; > 3/5=1,6=6,11=2,25=1,30=1,71=1,74=-5/1,2,3; > 4//1; > 5/5=2,38=5/2; > 6/7=2,8=2,9=2,10=2,28=1/1; > 7//1,2,3,16; > 1/18=20,19=15,26=3/3(2); > 2/9=110/2; > 99//99; > 2/9=110/2; > 3/5=1,6=6,11=2,25=1,30=1,71=1,74=-5/1,2,3; > 4/5=5,16=3,69=1/1; > 5/5=2,38=5/2; > 7//1,2,3,16; > 1/18=20,19=15,26=3/3(-5); > 2/9=110/2; > 6/7=2,8=2,9=2,10=2,19=2,28=1/1; > 99/9=1/99; > ---------- > Fe2CO2_OPT > ---------- > Symbolic Z-matrix: > Charge = 0 Multiplicity = 1 > Fe 2.74538 8.2868 5. > O 4.55208 8.06718 5. > C 5.30819 9.07309 5. > O 5.97838 9.9647 5. > > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Initialization pass. > ---------------------------- > ! Initial Parameters ! > ! (Angstroms and Degrees) ! > -------------------------- > -------------------------- > ! Name Definition Value Derivative Info. > ! > > -------------------------------------------------------------------------------- > ! R1 R(1,2) 1.82 estimate D2E/DX2 > ! > ! R2 R(2,3) 1.2584 estimate D2E/DX2 > ! > ! R3 R(3,4) 1.1154 estimate D2E/DX2 > ! > ! A1 A(1,2,3) 120.0 estimate D2E/DX2 > ! > ! A2 L(2,3,4,1,-1) 180.0 estimate D2E/DX2 > ! > ! A3 L(2,3,4,1,-2) 180.0 estimate D2E/DX2 > ! > > -------------------------------------------------------------------------------- > Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 > EigMin=1.00D-04 > Number of steps in this run= 20 maximum allowed number of steps= > 100. > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > > Input orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 2.745383 8.286796 5.000000 > 2 8 0 4.552084 8.067176 5.000000 > 3 6 0 5.308193 9.073093 5.000000 > 4 8 0 5.978381 9.964701 5.000000 > --------------------------------------------------------------------- > Distance matrix (angstroms): > 1 2 3 4 > 1 Fe 0.000000 > 2 O 1.820000 0.000000 > 3 C 2.680720 1.258400 0.000000 > 4 O 3.642478 2.373800 1.115400 0.000000 > Stoichiometry CFeO2 > Framework group CS[SG(CFeO2)] > Deg. of freedom 5 > Full point group CS NOp 2 > Largest Abelian subgroup CS NOp 2 > Largest concise Abelian subgroup C1 NOp 1 > Standard orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 -1.018287 -0.652610 -0.000000 > 2 8 0 -0.000000 0.855864 0.000000 > 3 6 0 1.255302 0.767619 0.000000 > 4 8 0 2.367956 0.689403 0.000000 > --------------------------------------------------------------------- > Rotational constants (GHZ): 37.1744583 2.4897380 > 2.3334561 > Standard basis: 6-31G (6D, 7F) > There are 42 symmetry adapted cartesian basis functions of A' > symmetry. > There are 14 symmetry adapted cartesian basis functions of A" > symmetry. > There are 42 symmetry adapted basis functions of A' symmetry. > There are 14 symmetry adapted basis functions of A" symmetry. > 56 basis functions, 160 primitive gaussians, 56 cartesian basis > functions > 24 alpha electrons 24 beta electrons > nuclear repulsion energy 178.7145642873 Hartrees. > NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 > NAOKFM=F Big=F > Integral buffers will be 131072 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned on. > One-electron integrals computed using PRISM. > NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 > NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 > ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= > 5 AccDes= 0.00D+00 > Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for > initial guess. > HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F > ITyADJ=14 > ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 > FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 > NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T > wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 > NGrid= 0 > NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 > NMtDT0= 0 > Petite list used in FoFCou. > Initial guess orbital symmetries: > Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') > (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") > (A') (A') (A") (A') > Virtual (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') > The electronic state of the initial guess is 1-A'. > Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. > 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. > EnCoef did 3 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 2 forward-backward iterations > EnCoef did 2 forward-backward iterations > SCF Done: E(RB3LYP) = -1451.84990065 A.U. after 22 cycles > NFock= 22 Conv=0.66D-08 -V/T= 2.0016 > > ********************************************************************** > > Population analysis using the SCF Density. > > ********************************************************************** > > Orbital symmetries: > Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') > (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") > (A') (A') (A") (A') > Virtual (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') > The electronic state is 1-A'. > Alpha occ. eigenvalues -- -256.04016 -29.99951 -25.87326 -25.85859 > -25.85805 > Alpha occ. eigenvalues -- -19.31120 -19.28742 -10.45249 -3.41064 > -2.20510 > Alpha occ. eigenvalues -- -2.17421 -2.16694 -1.26882 -1.17261 > -0.64217 > Alpha occ. eigenvalues -- -0.58881 -0.57965 -0.57594 -0.44473 > -0.43175 > Alpha occ. eigenvalues -- -0.22416 -0.22137 -0.20382 -0.15336 > Alpha virt. eigenvalues -- -0.07558 -0.07420 -0.03518 -0.03067 > -0.02764 > Alpha virt. eigenvalues -- -0.00807 0.00082 0.10567 0.12952 > 0.29804 > Alpha virt. eigenvalues -- 0.31948 0.36712 0.41870 0.45104 > 0.54770 > Alpha virt. eigenvalues -- 0.63606 0.74556 0.85137 0.88355 > 0.92857 > Alpha virt. eigenvalues -- 0.96917 1.00808 1.01595 1.25495 > 1.50958 > Alpha virt. eigenvalues -- 1.51252 1.55992 1.59723 1.70732 > 1.86833 > Alpha virt. eigenvalues -- 2.01356 20.37339 > Condensed to atoms (all electrons): > 1 2 3 4 > 1 Fe 26.065938 -0.058002 0.083106 -0.030239 > 2 O -0.058002 8.304619 0.168196 0.010116 > 3 C 0.083106 0.168196 4.724609 0.417125 > 4 O -0.030239 0.010116 0.417125 7.724230 > Mulliken charges: > 1 > 1 Fe -0.060803 > 2 O -0.424929 > 3 C 0.606964 > 4 O -0.121232 > Sum of Mulliken charges = -0.00000 > Mulliken charges with hydrogens summed into heavy atoms: > 1 > 1 Fe -0.060803 > 2 O -0.424929 > 3 C 0.606964 > 4 O -0.121232 > Electronic spatial extent (au): = 453.0609 > Charge= -0.0000 electrons > Dipole moment (field-independent basis, Debye): > X= 1.6708 Y= 1.8514 Z= > -0.0000 Tot= 2.4938 > Quadrupole moment (field-independent basis, Debye-Ang): > XX= -35.0872 YY= -34.7815 ZZ= > -32.5686 > XY= 0.8912 XZ= 0.0000 YZ= > 0.0000 > Traceless Quadrupole moment (field-independent basis, Debye-Ang): > XX= -0.9415 YY= -0.6357 ZZ= > 1.5772 > XY= 0.8912 XZ= 0.0000 YZ= > 0.0000 > Octapole moment (field-independent basis, Debye-Ang**2): > XXX= -8.4875 YYY= 8.6001 ZZZ= > -0.0000 XYY= 3.5470 > XXY= 1.7153 XXZ= 0.0000 XZZ= > 0.7336 YZZ= 1.9407 > YYZ= -0.0000 XYZ= -0.0000 > Hexadecapole moment (field-independent basis, Debye-Ang**3): > XXXX= -415.5041 YYYY= -171.1039 ZZZZ= > -55.1637 XXXY= -84.4690 > XXXZ= 0.0000 YYYX= -75.7822 YYYZ= > 0.0000 ZZZX= 0.0000 > ZZZY= 0.0000 XXYY= -90.7121 XXZZ= > -70.9019 YYZZ= -36.9432 > XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= > -24.7602 > N-N= 1.787145642873D+02 E-N=-3.807626875025D+03 KE= 1.449497603530D+03 > Symmetry A' KE= 1.287179877057D+03 > Symmetry A" KE= 1.623177264732D+02 > Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 > NMat=1 NMatS=1 NMatT=0. > ***** Axes restored to original set ***** > ------------------------------------------------------------------- > Center Atomic Forces (Hartrees/Bohr) > Number Number X Y Z > ------------------------------------------------------------------- > 1 26 -0.048820174 0.005157682 0.000000000 > 2 8 0.068584660 0.015861998 0.000000000 > 3 6 -0.104728901 -0.126023309 0.000000000 > 4 8 0.084964415 0.105003629 -0.000000000 > ------------------------------------------------------------------- > Cartesian Forces: Max 0.126023309 RMS 0.066118707 > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. > Internal Forces: Max 0.134986320 RMS 0.059949734 > Search for a local minimum. > Step number 1 out of a maximum of 20 > All quantities printed in internal units (Hartrees-Bohrs-Radians) > Mixed Optimization -- RFO/linear search > Second derivative matrix not updated -- first step. > The second derivative matrix: > R1 R2 R3 A1 A2 > R1 0.22791 > R2 0.00000 0.80209 > R3 0.00000 0.00000 1.62060 > A1 0.00000 0.00000 0.00000 0.25000 > A2 0.00000 0.00000 0.00000 0.00000 0.05456 > A3 0.00000 0.00000 0.00000 0.00000 0.00000 > A3 > A3 0.05456 > ITU= 0 > Eigenvalues --- 0.05456 0.05456 0.22791 0.25000 0.80209 > Eigenvalues --- 1.62060 > RFO step: Lambda=-2.30438557D-02 EMin= 5.45649275D-02 > Linear search not attempted -- first point. > Iteration 1 RMS(Cart)= 0.10911805 RMS(Int)= 0.00403264 > Iteration 2 RMS(Cart)= 0.00524126 RMS(Int)= 0.00001569 > Iteration 3 RMS(Cart)= 0.00001737 RMS(Int)= 0.00000000 > Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 > ClnCor: largest displacement from symmetrization is 2.67D-10 for atom > 3. > Variable Old X -DE/DX Delta X Delta X Delta X New X > (Linear) (Quad) (Total) > R1 3.43930 0.04909 0.00000 0.19560 0.19560 3.63490 > R2 2.37803 -0.02868 0.00000 -0.03476 -0.03476 2.34327 > R3 2.10780 0.13499 0.00000 0.08213 0.08213 2.18993 > A1 2.09440 0.00265 0.00000 0.00969 0.00969 2.10408 > A2 3.14159 0.01018 0.00000 0.13112 0.13112 3.27271 > A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 > Item Value Threshold Converged? > Maximum Force 0.134986 0.000450 NO > RMS Force 0.059950 0.000300 NO > Maximum Displacement 0.164913 0.001800 NO > RMS Displacement 0.111408 0.001200 NO > Predicted change in Energy=-1.225354D-02 > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > > Input orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 2.658115 8.232499 5.000000 > 2 8 0 4.576263 8.089032 5.000000 > 3 6 0 5.284531 9.106861 5.000000 > 4 8 0 6.065132 9.963375 5.000000 > --------------------------------------------------------------------- > Distance matrix (angstroms): > 1 2 3 4 > 1 Fe 0.000000 > 2 O 1.923506 0.000000 > 3 C 2.768135 1.240008 0.000000 > 4 O 3.821478 2.393719 1.158859 0.000000 > Stoichiometry CFeO2 > Framework group CS[SG(CFeO2)] > Deg. of freedom 5 > Full point group CS NOp 2 > Largest Abelian subgroup CS NOp 2 > Largest concise Abelian subgroup C1 NOp 1 > Standard orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 -1.022093 -0.757193 -0.000000 > 2 8 0 0.000000 0.872286 0.000000 > 3 6 0 1.239558 0.838897 0.000000 > 4 8 0 2.392133 0.959419 0.000000 > --------------------------------------------------------------------- > Rotational constants (GHZ): 40.3135828 2.2660782 > 2.1454781 > Standard basis: 6-31G (6D, 7F) > There are 42 symmetry adapted cartesian basis functions of A' > symmetry. > There are 14 symmetry adapted cartesian basis functions of A" > symmetry. > There are 42 symmetry adapted basis functions of A' symmetry. > There are 14 symmetry adapted basis functions of A" symmetry. > 56 basis functions, 160 primitive gaussians, 56 cartesian basis > functions > 24 alpha electrons 24 beta electrons > nuclear repulsion energy 172.3989508234 Hartrees. > NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 > NAOKFM=F Big=F > Integral buffers will be 131072 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned on. > One-electron integrals computed using PRISM. > NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 > NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 > Initial guess from the checkpoint file: "step_000_DFT.chk" > B after Tr= 0.000000 0.000000 -0.000000 > Rot= 0.999288 -0.000000 -0.000000 -0.037733 Ang= -4.32 > deg. > Initial guess orbital symmetries: > Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') > (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") > (A') (A') (A") (A') > Virtual (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') > ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= > 5 AccDes= 0.00D+00 > Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for > initial guess. > HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F > ITyADJ=14 > ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 > FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 > NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T > wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 > NGrid= 0 > NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 > NMtDT0= 0 > Petite list used in FoFCou. > Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. > 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. > SCF Done: E(RB3LYP) = -1451.86533909 A.U. after 18 cycles > NFock= 18 Conv=0.23D-08 -V/T= 2.0018 > Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 > NMat=1 NMatS=1 NMatT=0. > ***** Axes restored to original set ***** > ------------------------------------------------------------------- > Center Atomic Forces (Hartrees/Bohr) > Number Number X Y Z > ------------------------------------------------------------------- > 1 26 -0.021775369 0.002114287 0.000000000 > 2 8 0.036955110 0.014737157 0.000000000 > 3 6 -0.039695691 -0.040384091 0.000000000 > 4 8 0.024515951 0.023532647 -0.000000000 > ------------------------------------------------------------------- > Cartesian Forces: Max 0.040384091 RMS 0.023135364 > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Using GEDIIS/GDIIS optimizer. > FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. > Internal Forces: Max 0.033908365 RMS 0.018980685 > Search for a local minimum. > Step number 2 out of a maximum of 20 > All quantities printed in internal units (Hartrees-Bohrs-Radians) > Mixed Optimization -- RFO/linear search > Update second derivatives using D2CorX and points 1 2 > DE= -1.54D-02 DEPred=-1.23D-02 R= 1.26D+00 > TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 5.0454D-01 7.5596D-01 > Trust test= 1.26D+00 RLast= 2.52D-01 DXMaxT set to 5.05D-01 > The second derivative matrix: > R1 R2 R3 A1 A2 > R1 0.18668 > R2 0.04604 0.76870 > R3 -0.08608 0.12904 1.50110 > A1 0.00316 0.00128 0.01538 0.25104 > A2 -0.00501 0.00702 -0.00784 0.00077 0.05407 > A3 0.00000 -0.00000 0.00000 0.00000 0.00000 > A3 > A3 0.05456 > ITU= 1 0 > Use linear search instead of GDIIS. > Eigenvalues --- 0.05364 0.05456 0.17607 0.25109 0.75296 > Eigenvalues --- 1.52783 > RFO step: Lambda=-2.40357398D-03 EMin= 5.36398691D-02 > Quartic linear search produced a step of 0.74433. > Iteration 1 RMS(Cart)= 0.12055350 RMS(Int)= 0.00970928 > Iteration 2 RMS(Cart)= 0.01171440 RMS(Int)= 0.00007671 > Iteration 3 RMS(Cart)= 0.00008339 RMS(Int)= 0.00000000 > Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 > ClnCor: largest displacement from symmetrization is 4.24D-12 for atom > 3. > Variable Old X -DE/DX Delta X Delta X Delta X New X > (Linear) (Quad) (Total) > R1 3.63490 0.02187 0.14559 0.04745 0.19304 3.82794 > R2 2.34327 -0.02250 -0.02587 -0.02538 -0.05125 2.29202 > R3 2.18993 0.03391 0.06113 -0.01980 0.04133 2.23126 > A1 2.10408 -0.00172 0.00721 -0.01780 -0.01059 2.09349 > A2 3.27271 0.00495 0.09759 0.11009 0.20769 3.48040 > A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 > Item Value Threshold Converged? > Maximum Force 0.033908 0.000450 NO > RMS Force 0.018981 0.000300 NO > Maximum Displacement 0.157853 0.001800 NO > RMS Displacement 0.126480 0.001200 NO > Predicted change in Energy=-2.644271D-03 > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > > Input orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 2.586226 8.170844 5.000000 > 2 8 0 4.611490 8.130764 5.000000 > 3 6 0 5.237660 9.169515 5.000000 > 4 8 0 6.148665 9.920644 5.000000 > --------------------------------------------------------------------- > Distance matrix (angstroms): > 1 2 3 4 > 1 Fe 0.000000 > 2 O 2.025661 0.000000 > 3 C 2.833275 1.212885 0.000000 > 4 O 3.968976 2.359359 1.180730 0.000000 > Stoichiometry CFeO2 > Framework group CS[SG(CFeO2)] > Deg. of freedom 5 > Full point group CS NOp 2 > Largest Abelian subgroup CS NOp 2 > Largest concise Abelian subgroup C1 NOp 1 > Standard orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 -0.994550 -0.879340 -0.000000 > 2 8 0 -0.000000 0.885361 0.000000 > 3 6 0 1.212831 0.896868 0.000000 > 4 8 0 2.322666 1.299844 0.000000 > --------------------------------------------------------------------- > Rotational constants (GHZ): 47.4271405 2.0987230 > 2.0097869 > Standard basis: 6-31G (6D, 7F) > There are 42 symmetry adapted cartesian basis functions of A' > symmetry. > There are 14 symmetry adapted cartesian basis functions of A" > symmetry. > There are 42 symmetry adapted basis functions of A' symmetry. > There are 14 symmetry adapted basis functions of A" symmetry. > 56 basis functions, 160 primitive gaussians, 56 cartesian basis > functions > 24 alpha electrons 24 beta electrons > nuclear repulsion energy 168.0152669884 Hartrees. > NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 > NAOKFM=F Big=F > Integral buffers will be 131072 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned on. > One-electron integrals computed using PRISM. > NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 > NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 > Initial guess from the checkpoint file: "step_000_DFT.chk" > B after Tr= 0.000000 -0.000000 -0.000000 > Rot= 0.998838 -0.000000 -0.000000 -0.048193 Ang= -5.52 > deg. > Initial guess orbital symmetries: > Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') > (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") > (A') (A') (A") (A') > Virtual (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') > ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= > 5 AccDes= 0.00D+00 > Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for > initial guess. > HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F > ITyADJ=14 > ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 > FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 > NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T > wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 > NGrid= 0 > NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 > NMtDT0= 0 > Petite list used in FoFCou. > Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. > 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. > SCF Done: E(RB3LYP) = -1451.86779894 A.U. after 19 cycles > NFock= 19 Conv=0.32D-08 -V/T= 2.0018 > Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 > NMat=1 NMatS=1 NMatT=0. > ***** Axes restored to original set ***** > ------------------------------------------------------------------- > Center Atomic Forces (Hartrees/Bohr) > Number Number X Y Z > ------------------------------------------------------------------- > 1 26 -0.002475531 0.002170910 0.000000000 > 2 8 -0.009275511 -0.015400826 0.000000000 > 3 6 0.012873515 0.005174131 0.000000000 > 4 8 -0.001122473 0.008055785 -0.000000000 > ------------------------------------------------------------------- > Cartesian Forces: Max 0.015400826 RMS 0.007028017 > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Using GEDIIS/GDIIS optimizer. > FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. > Internal Forces: Max 0.017401591 RMS 0.010265616 > Search for a local minimum. > Step number 3 out of a maximum of 20 > All quantities printed in internal units (Hartrees-Bohrs-Radians) > Mixed Optimization -- RFO/linear search > Update second derivatives using D2CorX and points 1 2 3 > DE= -2.46D-03 DEPred=-2.64D-03 R= 9.30D-01 > TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 8.4853D-01 8.7386D-01 > Trust test= 9.30D-01 RLast= 2.91D-01 DXMaxT set to 8.49D-01 > The second derivative matrix: > R1 R2 R3 A1 A2 > R1 0.14042 > R2 0.04009 0.84593 > R3 -0.15330 0.08559 1.42002 > A1 0.01583 -0.02335 0.04566 0.25643 > A2 0.00387 -0.03883 0.02611 0.01417 0.08070 > A3 0.00000 -0.00000 0.00000 0.00000 0.00000 > A3 > A3 0.05456 > ITU= 1 1 0 > Use linear search instead of GDIIS. > Eigenvalues --- 0.05456 0.07570 0.11658 0.25847 0.84223 > Eigenvalues --- 1.45052 > RFO step: Lambda=-2.28883397D-03 EMin= 5.45649275D-02 > Quartic linear search produced a step of -0.27572. > Iteration 1 RMS(Cart)= 0.11082651 RMS(Int)= 0.00968836 > Iteration 2 RMS(Cart)= 0.01008655 RMS(Int)= 0.00002336 > Iteration 3 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000 > Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 > ClnCor: largest displacement from symmetrization is 3.37D-09 for atom > 3. > Variable Old X -DE/DX Delta X Delta X Delta X New X > (Linear) (Quad) (Total) > R1 3.82794 0.00252 -0.05323 0.09099 0.03776 3.86570 > R2 2.29202 0.01740 0.01413 -0.00542 0.00871 2.30074 > R3 2.23126 0.00426 -0.01140 0.02206 0.01067 2.24192 > A1 2.09349 -0.00809 0.00292 -0.02802 -0.02510 2.06839 > A2 3.48040 -0.01548 -0.05726 -0.11944 -0.17670 3.30370 > A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 > Item Value Threshold Converged? > Maximum Force 0.017402 0.000450 NO > RMS Force 0.010266 0.000300 NO > Maximum Displacement 0.128723 0.001800 NO > RMS Displacement 0.114165 0.001200 NO > Predicted change in Energy=-1.691720D-03 > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > > Input orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 2.587635 8.230504 5.000000 > 2 8 0 4.627577 8.077882 5.000000 > 3 6 0 5.286906 9.101397 5.000000 > 4 8 0 6.081924 9.981983 5.000000 > --------------------------------------------------------------------- > Distance matrix (angstroms): > 1 2 3 4 > 1 Fe 0.000000 > 2 O 2.045643 0.000000 > 3 C 2.836286 1.217497 0.000000 > 4 O 3.908674 2.395981 1.186375 0.000000 > Stoichiometry CFeO2 > Framework group CS[SG(CFeO2)] > Deg. of freedom 5 > Full point group CS NOp 2 > Largest Abelian subgroup CS NOp 2 > Largest concise Abelian subgroup C1 NOp 1 > Standard orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 -1.016902 -0.832967 -0.000000 > 2 8 0 0.000000 0.942016 0.000000 > 3 6 0 1.217184 0.914423 0.000000 > 4 8 0 2.392045 1.079312 0.000000 > --------------------------------------------------------------------- > Rotational constants (GHZ): 36.6647851 2.1527648 > 2.0333756 > Standard basis: 6-31G (6D, 7F) > There are 42 symmetry adapted cartesian basis functions of A' > symmetry. > There are 14 symmetry adapted cartesian basis functions of A" > symmetry. > There are 42 symmetry adapted basis functions of A' symmetry. > There are 14 symmetry adapted basis functions of A" symmetry. > 56 basis functions, 160 primitive gaussians, 56 cartesian basis > functions > 24 alpha electrons 24 beta electrons > nuclear repulsion energy 167.4803273251 Hartrees. > NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 > NAOKFM=F Big=F > Integral buffers will be 131072 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned on. > One-electron integrals computed using PRISM. > NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 > NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 > Initial guess from the checkpoint file: "step_000_DFT.chk" > B after Tr= -0.000000 0.000000 -0.000000 > Rot= 0.999651 0.000000 0.000000 0.026421 Ang= 3.03 > deg. > Initial guess orbital symmetries: > Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') > (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") > (A') (A') (A") (A') > Virtual (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') > ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= > 5 AccDes= 0.00D+00 > Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for > initial guess. > HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F > ITyADJ=14 > ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 > FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 > NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T > wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 > NGrid= 0 > NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 > NMtDT0= 0 > Petite list used in FoFCou. > Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. > 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. > SCF Done: E(RB3LYP) = -1451.86993099 A.U. after 20 cycles > NFock= 20 Conv=0.21D-08 -V/T= 2.0019 > Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 > NMat=1 NMatS=1 NMatT=0. > ***** Axes restored to original set ***** > ------------------------------------------------------------------- > Center Atomic Forces (Hartrees/Bohr) > Number Number X Y Z > ------------------------------------------------------------------- > 1 26 -0.010173453 0.000922091 0.000000000 > 2 8 0.011409240 0.005539559 0.000000000 > 3 6 0.011036141 0.003010680 0.000000000 > 4 8 -0.012271929 -0.009472330 -0.000000000 > ------------------------------------------------------------------- > Cartesian Forces: Max 0.012271929 RMS 0.007282357 > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Using GEDIIS/GDIIS optimizer. > FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. > Internal Forces: Max 0.015252918 RMS 0.008296351 > Search for a local minimum. > Step number 4 out of a maximum of 20 > All quantities printed in internal units (Hartrees-Bohrs-Radians) > Mixed Optimization -- RFO/linear search > Update second derivatives using D2CorX and points 1 2 3 4 > DE= -2.13D-03 DEPred=-1.69D-03 R= 1.26D+00 > TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.4270D+00 5.4884D-01 > Trust test= 1.26D+00 RLast= 1.83D-01 DXMaxT set to 8.49D-01 > The second derivative matrix: > R1 R2 R3 A1 A2 > R1 0.13140 > R2 -0.02952 0.99443 > R3 -0.23876 0.34060 1.90547 > A1 0.05061 -0.06539 -0.04074 0.26467 > A2 0.04857 -0.06039 -0.02384 0.01003 0.05698 > A3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 > A3 > A3 0.05456 > ITU= 1 1 1 0 > Use linear search instead of GDIIS. > Eigenvalues --- 0.02325 0.05456 0.11590 0.27228 0.89025 > Eigenvalues --- 2.05128 > RFO step: Lambda=-1.20946373D-02 EMin= 2.32527414D-02 > Quartic linear search produced a step of 2.00000. > Iteration 1 RMS(Cart)= 0.15753061 RMS(Int)= 0.20973352 > Iteration 2 RMS(Cart)= 0.13523802 RMS(Int)= 0.11137030 > Iteration 3 RMS(Cart)= 0.13302814 RMS(Int)= 0.03128275 > Iteration 4 RMS(Cart)= 0.05140568 RMS(Int)= 0.00161966 > Iteration 5 RMS(Cart)= 0.00130705 RMS(Int)= 0.00000029 > Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 > ClnCor: largest displacement from symmetrization is 2.64D-09 for atom > 1. > Variable Old X -DE/DX Delta X Delta X Delta X New X > (Linear) (Quad) (Total) > R1 3.86570 0.01021 0.07552 0.32854 0.40406 4.26977 > R2 2.30074 -0.00610 0.01743 -0.06888 -0.05145 2.24928 > R3 2.24192 -0.01525 0.02133 0.02114 0.04247 2.28440 > A1 2.06839 -0.00058 -0.05020 -0.01718 -0.06738 2.00101 > A2 3.30370 -0.00621 -0.35341 -0.30291 -0.65631 2.64738 > A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 > Item Value Threshold Converged? > Maximum Force 0.015253 0.000450 NO > RMS Force 0.008296 0.000300 NO > Maximum Displacement 0.693437 0.001800 NO > RMS Displacement 0.448339 0.001200 NO > Predicted change in Energy=-8.001698D-04 > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > > Input orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 2.579834 8.473124 5.000000 > 2 8 0 4.778043 7.950580 5.000000 > 3 6 0 5.511192 8.888255 5.000000 > 4 8 0 5.714973 10.079806 5.000000 > --------------------------------------------------------------------- > Distance matrix (angstroms): > 1 2 3 4 > 1 Fe 0.000000 > 2 O 2.259464 0.000000 > 3 C 2.960607 1.190270 0.000000 > 4 O 3.522857 2.326251 1.208851 0.000000 > Stoichiometry CFeO2 > Framework group CS[SG(CFeO2)] > Deg. of freedom 5 > Full point group CS NOp 2 > Largest Abelian subgroup CS NOp 2 > Largest concise Abelian subgroup C1 NOp 1 > Standard orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 -0.966237 -0.834438 0.000000 > 2 8 0 0.000000 1.208003 0.000000 > 3 6 0 1.190189 1.194115 0.000000 > 4 8 0 2.247629 0.608333 0.000000 > --------------------------------------------------------------------- > Rotational constants (GHZ): 18.2901624 2.4360723 > 2.1497469 > Standard basis: 6-31G (6D, 7F) > There are 42 symmetry adapted cartesian basis functions of A' > symmetry. > There are 14 symmetry adapted cartesian basis functions of A" > symmetry. > There are 42 symmetry adapted basis functions of A' symmetry. > There are 14 symmetry adapted basis functions of A" symmetry. > 56 basis functions, 160 primitive gaussians, 56 cartesian basis > functions > 24 alpha electrons 24 beta electrons > nuclear repulsion energy 164.7531395730 Hartrees. > NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 > NAOKFM=F Big=F > Integral buffers will be 131072 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned on. > One-electron integrals computed using PRISM. > NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 > NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 > Initial guess from the checkpoint file: "step_000_DFT.chk" > B after Tr= -0.000000 0.000000 0.000000 > Rot= 0.999818 -0.000000 -0.000000 0.019085 Ang= 2.19 > deg. > Initial guess orbital symmetries: > Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') > (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") > (A') (A') (A") (A') > Virtual (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') > ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= > 5 AccDes= 0.00D+00 > Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for > initial guess. > HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F > ITyADJ=14 > ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 > FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 > NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T > wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 > NGrid= 0 > NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 > NMtDT0= 0 > Petite list used in FoFCou. > Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. > 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. > SCF Done: E(RB3LYP) = -1451.86781785 A.U. after 29 cycles > NFock= 29 Conv=0.68D-08 -V/T= 2.0019 > Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 > NMat=1 NMatS=1 NMatT=0. > ***** Axes restored to original set ***** > ------------------------------------------------------------------- > Center Atomic Forces (Hartrees/Bohr) > Number Number X Y Z > ------------------------------------------------------------------- > 1 26 -0.000106178 -0.001199482 0.000000000 > 2 8 -0.022429963 -0.045931231 0.000000000 > 3 6 0.012626790 0.068317076 -0.000000000 > 4 8 0.009909351 -0.021186363 -0.000000000 > ------------------------------------------------------------------- > Cartesian Forces: Max 0.068317076 RMS 0.025800431 > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Using GEDIIS/GDIIS optimizer. > FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. > Internal Forces: Max 0.051010880 RMS 0.025578300 > Search for a local minimum. > Step number 5 out of a maximum of 20 > All quantities printed in internal units (Hartrees-Bohrs-Radians) > Mixed Optimization -- RFO/linear search > Update second derivatives using D2CorX and points 1 2 3 5 4 > DE= 2.11D-03 DEPred=-8.00D-04 R=-2.64D+00 > Trust test=-2.64D+00 RLast= 7.77D-01 DXMaxT set to 4.24D-01 > The second derivative matrix: > R1 R2 R3 A1 A2 > R1 0.11669 > R2 -0.02838 1.07683 > R3 -0.21577 0.34457 2.09097 > A1 0.05177 -0.05911 -0.07704 0.26881 > A2 0.03897 0.01349 -0.02266 0.01257 0.07606 > A3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 > A3 > A3 0.05456 > ITU= -1 1 1 1 0 > Use linear search instead of GDIIS. > Eigenvalues --- 0.04560 0.05456 0.11036 0.27536 0.97425 > Eigenvalues --- 2.22379 > RFO step: Lambda=-1.61754693D-03 EMin= 4.55975139D-02 > Quartic linear search produced a step of -0.47194. > Iteration 1 RMS(Cart)= 0.15811510 RMS(Int)= 0.04467587 > Iteration 2 RMS(Cart)= 0.06373588 RMS(Int)= 0.00306302 > Iteration 3 RMS(Cart)= 0.00300025 RMS(Int)= 0.00000161 > Iteration 4 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000000 > Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 > ClnCor: largest displacement from symmetrization is 1.80D-09 for atom > 3. > Variable Old X -DE/DX Delta X Delta X Delta X New X > (Linear) (Quad) (Total) > R1 4.26977 -0.00018 -0.19069 0.09796 -0.09273 4.17703 > R2 2.24928 0.05101 0.02428 0.02456 0.04884 2.29813 > R3 2.28440 -0.01921 -0.02005 -0.00232 -0.02237 2.26203 > A1 2.00101 0.00510 0.03180 -0.00841 0.02339 2.02439 > A2 2.64738 0.03047 0.30974 -0.00753 0.30221 2.94959 > A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 > Item Value Threshold Converged? > Maximum Force 0.051011 0.000450 NO > RMS Force 0.025578 0.000300 NO > Maximum Displacement 0.378753 0.001800 NO > RMS Displacement 0.217004 0.001200 NO > Predicted change in Energy=-5.780911D-03 > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > > Input orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 2.534212 8.352795 5.000000 > 2 8 0 4.714518 7.989350 5.000000 > 3 6 0 5.419911 8.979987 5.000000 > 4 8 0 5.915400 10.069634 5.000000 > --------------------------------------------------------------------- > Distance matrix (angstroms): > 1 2 3 4 > 1 Fe 0.000000 > 2 O 2.210391 0.000000 > 3 C 2.953071 1.216117 0.000000 > 4 O 3.792093 2.402020 1.197013 0.000000 > Stoichiometry CFeO2 > Framework group CS[SG(CFeO2)] > Deg. of freedom 5 > Full point group CS NOp 2 > Largest Abelian subgroup CS NOp 2 > Largest concise Abelian subgroup C1 NOp 1 > Standard orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 -1.014471 -0.849253 0.000000 > 2 8 0 0.000000 1.114590 -0.000000 > 3 6 0 1.215789 1.086353 -0.000000 > 4 8 0 2.385187 0.830717 0.000000 > --------------------------------------------------------------------- > Rotational constants (GHZ): 23.0469831 2.2019757 > 2.0099402 > Standard basis: 6-31G (6D, 7F) > There are 42 symmetry adapted cartesian basis functions of A' > symmetry. > There are 14 symmetry adapted cartesian basis functions of A" > symmetry. > There are 42 symmetry adapted basis functions of A' symmetry. > There are 14 symmetry adapted basis functions of A" symmetry. > 56 basis functions, 160 primitive gaussians, 56 cartesian basis > functions > 24 alpha electrons 24 beta electrons > nuclear repulsion energy 162.9824772784 Hartrees. > NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 > NAOKFM=F Big=F > Integral buffers will be 131072 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned on. > One-electron integrals computed using PRISM. > NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 > NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 > Lowest energy guess from the checkpoint file: "step_000_DFT.chk" > B after Tr= 0.000000 -0.000000 -0.000000 > Rot= 0.999926 0.000000 0.000000 0.012166 Ang= 1.39 > deg. > B after Tr= 0.000000 -0.000000 0.000000 > Rot= 0.999974 0.000000 0.000000 -0.007207 Ang= -0.83 > deg. > Initial guess orbital symmetries: > Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') > (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') > (A') (A') (A") (A') > Virtual (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") > Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. > 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. > An orbital has undefined symmetry, so N**3 symmetry is turned off. > SCF Done: E(RB3LYP) = -1451.87361189 A.U. after 18 cycles > NFock= 18 Conv=0.21D-08 -V/T= 2.0020 > Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 > NMat=1 NMatS=1 NMatT=0. > ***** Axes restored to original set ***** > ------------------------------------------------------------------- > Center Atomic Forces (Hartrees/Bohr) > Number Number X Y Z > ------------------------------------------------------------------- > 1 26 -0.006762521 -0.001014838 0.000000000 > 2 8 0.011220750 0.011788104 0.000000000 > 3 6 0.004974942 0.013029182 0.000000000 > 4 8 -0.009433172 -0.023802448 -0.000000000 > ------------------------------------------------------------------- > Cartesian Forces: Max 0.023802448 RMS 0.009839026 > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Using GEDIIS/GDIIS optimizer. > FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. > Internal Forces: Max 0.025570291 RMS 0.012326163 > Search for a local minimum. > Step number 6 out of a maximum of 20 > All quantities printed in internal units (Hartrees-Bohrs-Radians) > Mixed Optimization -- RFO/linear search > Update second derivatives using D2CorX and points 5 4 6 > DE= -3.68D-03 DEPred=-5.78D-03 R= 6.37D-01 > TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 7.1352D-01 1.4219D+00 > Trust test= 6.37D-01 RLast= 4.74D-01 DXMaxT set to 7.14D-01 > The second derivative matrix: > R1 R2 R3 A1 A2 > R1 0.07892 > R2 -0.04213 1.06304 > R3 -0.14729 0.43165 2.00869 > A1 0.03635 -0.10299 -0.07973 0.28443 > A2 0.04635 -0.02243 -0.03787 0.01948 0.06194 > A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 > A3 > A3 0.05456 > ITU= 1 -1 1 1 1 0 > Use linear search instead of GDIIS. > Eigenvalues --- 0.02068 0.05456 0.10139 0.27689 0.90307 > Eigenvalues --- 2.19500 > RFO step: Lambda=-7.63600493D-04 EMin= 2.06752381D-02 > Quartic linear search produced a step of 0.01078. > Iteration 1 RMS(Cart)= 0.02970283 RMS(Int)= 0.00010846 > Iteration 2 RMS(Cart)= 0.00018717 RMS(Int)= 0.00000001 > Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 > ClnCor: largest displacement from symmetrization is 6.39D-13 for atom > 3. > Variable Old X -DE/DX Delta X Delta X Delta X New X > (Linear) (Quad) (Total) > R1 4.17703 0.00650 0.00335 0.05881 0.06216 4.23919 > R2 2.29813 -0.01136 -0.00003 -0.00366 -0.00369 2.29444 > R3 2.26203 -0.02557 0.00022 -0.00697 -0.00675 2.25528 > A1 2.02439 0.00885 -0.00047 0.02112 0.02064 2.04504 > A2 2.94959 0.00285 -0.00382 -0.00633 -0.01014 2.93945 > A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 > Item Value Threshold Converged? > Maximum Force 0.025570 0.000450 NO > RMS Force 0.012326 0.000300 NO > Maximum Displacement 0.057690 0.001800 NO > RMS Displacement 0.029816 0.001200 NO > Predicted change in Energy=-3.920710D-04 > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > > Input orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 2.503684 8.341721 5.000000 > 2 8 0 4.720653 7.999117 5.000000 > 3 6 0 5.433581 8.981934 5.000000 > 4 8 0 5.926124 10.068995 5.000000 > --------------------------------------------------------------------- > Distance matrix (angstroms): > 1 2 3 4 > 1 Fe 0.000000 > 2 O 2.243285 0.000000 > 3 C 2.999028 1.214164 0.000000 > 4 O 3.833611 2.395319 1.193441 0.000000 > Stoichiometry CFeO2 > Framework group CS[SG(CFeO2)] > Deg. of freedom 5 > Full point group CS NOp 2 > Largest Abelian subgroup CS NOp 2 > Largest concise Abelian subgroup C1 NOp 1 > Standard orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 -1.013891 -0.880127 -0.000000 > 2 8 0 0.000000 1.120961 -0.000000 > 3 6 0 1.214147 1.127363 0.000000 > 4 8 0 2.384536 0.893928 0.000000 > --------------------------------------------------------------------- > Rotational constants (GHZ): 23.3483867 2.1444291 > 1.9640420 > Standard basis: 6-31G (6D, 7F) > There are 42 symmetry adapted cartesian basis functions of A' > symmetry. > There are 14 symmetry adapted cartesian basis functions of A" > symmetry. > There are 42 symmetry adapted basis functions of A' symmetry. > There are 14 symmetry adapted basis functions of A" symmetry. > 56 basis functions, 160 primitive gaussians, 56 cartesian basis > functions > 24 alpha electrons 24 beta electrons > nuclear repulsion energy 161.6461473076 Hartrees. > NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 > NAOKFM=F Big=F > Integral buffers will be 131072 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned on. > One-electron integrals computed using PRISM. > NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 > NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 > Initial guess from the checkpoint file: "step_000_DFT.chk" > B after Tr= -0.000000 0.000000 -0.000000 > Rot= 0.999955 0.000000 0.000000 -0.009478 Ang= -1.09 > deg. > Initial guess orbital symmetries: > Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') > (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") > (A') (A') (A") (A') > Virtual (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') > ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= > 5 AccDes= 0.00D+00 > Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for > initial guess. > HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F > ITyADJ=14 > ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 > FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 > NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T > wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 > NGrid= 0 > NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 > NMtDT0= 0 > Petite list used in FoFCou. > Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. > 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. > SCF Done: E(RB3LYP) = -1451.87429043 A.U. after 17 cycles > NFock= 17 Conv=0.26D-08 -V/T= 2.0020 > Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 > NMat=1 NMatS=1 NMatT=0. > ***** Axes restored to original set ***** > ------------------------------------------------------------------- > Center Atomic Forces (Hartrees/Bohr) > Number Number X Y Z > ------------------------------------------------------------------- > 1 26 -0.005278832 -0.001002632 0.000000000 > 2 8 0.010131641 0.009759476 0.000000000 > 3 6 0.000804496 0.008975450 0.000000000 > 4 8 -0.005657306 -0.017732294 -0.000000000 > ------------------------------------------------------------------- > Cartesian Forces: Max 0.017732294 RMS 0.007384748 > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Using GEDIIS/GDIIS optimizer. > FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. > Internal Forces: Max 0.018484645 RMS 0.009558264 > Search for a local minimum. > Step number 7 out of a maximum of 20 > All quantities printed in internal units (Hartrees-Bohrs-Radians) > Mixed Optimization -- RFO/linear search > Update second derivatives using D2CorX and points 5 4 6 7 > DE= -6.79D-04 DEPred=-3.92D-04 R= 1.73D+00 > TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 1.2000D+00 2.0017D-01 > Trust test= 1.73D+00 RLast= 6.67D-02 DXMaxT set to 7.14D-01 > The second derivative matrix: > R1 R2 R3 A1 A2 > R1 0.03412 > R2 0.01695 0.68290 > R3 0.00606 0.07558 1.40939 > A1 -0.02715 0.02674 0.17851 0.19217 > A2 0.00174 -0.00012 0.13342 -0.02294 0.07443 > A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 > A3 > A3 0.05456 > ITU= 1 1 -1 1 1 1 0 > Use linear search instead of GDIIS. > Eigenvalues --- 0.02621 0.05044 0.05456 0.18532 0.67598 > Eigenvalues --- 1.45507 > RFO step: Lambda=-2.40776496D-03 EMin= 2.62092646D-02 > Quartic linear search produced a step of 2.00000. > Iteration 1 RMS(Cart)= 0.22169776 RMS(Int)= 0.01828870 > Iteration 2 RMS(Cart)= 0.01788500 RMS(Int)= 0.00011308 > Iteration 3 RMS(Cart)= 0.00017225 RMS(Int)= 0.00000001 > Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 > ClnCor: largest displacement from symmetrization is 3.46D-09 for atom > 3. > Variable Old X -DE/DX Delta X Delta X Delta X New X > (Linear) (Quad) (Total) > R1 4.23919 0.00506 0.12432 0.04181 0.16613 4.40533 > R2 2.29444 -0.00994 -0.00738 -0.01079 -0.01817 2.27627 > R3 2.25528 -0.01848 -0.01350 -0.03180 -0.04531 2.20997 > A1 2.04504 0.00764 0.04129 0.08208 0.12336 2.16840 > A2 2.93945 0.00487 -0.02028 0.20096 0.18068 3.12013 > A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 > Item Value Threshold Converged? > Maximum Force 0.018485 0.000450 NO > RMS Force 0.009558 0.000300 NO > Maximum Displacement 0.327091 0.001800 NO > RMS Displacement 0.228521 0.001200 NO > Predicted change in Energy=-2.174380D-03 > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > > Input orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 2.368510 8.205953 5.000000 > 2 8 0 4.697382 8.101841 5.000000 > 3 6 0 5.418936 9.066363 5.000000 > 4 8 0 6.099214 10.017610 5.000000 > --------------------------------------------------------------------- > Distance matrix (angstroms): > 1 2 3 4 > 1 Fe 0.000000 > 2 O 2.331198 0.000000 > 3 C 3.169448 1.204551 0.000000 > 4 O 4.147318 2.373879 1.169465 0.000000 > Stoichiometry CFeO2 > Framework group CS[SG(CFeO2)] > Deg. of freedom 5 > Full point group CS NOp 2 > Largest Abelian subgroup CS NOp 2 > Largest concise Abelian subgroup C1 NOp 1 > Standard orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 -0.997386 -1.046195 -0.000000 > 2 8 0 0.000000 1.060866 0.000000 > 3 6 0 1.190017 1.247420 0.000000 > 4 8 0 2.348993 1.403703 0.000000 > --------------------------------------------------------------------- > Rotational constants (GHZ): 33.0882712 1.8397115 > 1.7428111 > Standard basis: 6-31G (6D, 7F) > There are 42 symmetry adapted cartesian basis functions of A' > symmetry. > There are 14 symmetry adapted cartesian basis functions of A" > symmetry. > There are 42 symmetry adapted basis functions of A' symmetry. > There are 14 symmetry adapted basis functions of A" symmetry. > 56 basis functions, 160 primitive gaussians, 56 cartesian basis > functions > 24 alpha electrons 24 beta electrons > nuclear repulsion energy 156.8749464765 Hartrees. > NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 > NAOKFM=F Big=F > Integral buffers will be 131072 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned on. > One-electron integrals computed using PRISM. > NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 > NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 > Initial guess from the checkpoint file: "step_000_DFT.chk" > B after Tr= 0.000000 -0.000000 0.000000 > Rot= 0.998225 0.000000 0.000000 -0.059559 Ang= -6.83 > deg. > Initial guess orbital symmetries: > Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') > (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") > (A') (A') (A") (A') > Virtual (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') > ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= > 5 AccDes= 0.00D+00 > Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for > initial guess. > HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F > ITyADJ=14 > ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 > FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 > NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T > wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 > NGrid= 0 > NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 > NMtDT0= 0 > Petite list used in FoFCou. > Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. > 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. > SCF Done: E(RB3LYP) = -1451.87602382 A.U. after 22 cycles > NFock= 22 Conv=0.37D-08 -V/T= 2.0019 > Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 > NMat=1 NMatS=1 NMatT=0. > ***** Axes restored to original set ***** > ------------------------------------------------------------------- > Center Atomic Forces (Hartrees/Bohr) > Number Number X Y Z > ------------------------------------------------------------------- > 1 26 -0.003851077 -0.000715079 0.000000000 > 2 8 0.004238042 0.007739270 0.000000000 > 3 6 -0.011114390 -0.025897542 0.000000000 > 4 8 0.010727425 0.018873352 -0.000000000 > ------------------------------------------------------------------- > Cartesian Forces: Max 0.025897542 RMS 0.010640696 > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Using GEDIIS/GDIIS optimizer. > FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. > Internal Forces: Max 0.021591506 RMS 0.009617902 > Search for a local minimum. > Step number 8 out of a maximum of 20 > All quantities printed in internal units (Hartrees-Bohrs-Radians) > Mixed Optimization -- RFO/linear search > Update second derivatives using D2CorX and points 5 4 6 7 8 > DE= -1.73D-03 DEPred=-2.17D-03 R= 7.97D-01 > TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 1.2000D+00 8.3702D-01 > Trust test= 7.97D-01 RLast= 2.79D-01 DXMaxT set to 8.37D-01 > The second derivative matrix: > R1 R2 R3 A1 A2 > R1 0.02499 > R2 0.02838 0.76975 > R3 0.01936 -0.02384 1.62395 > A1 -0.03853 0.02306 0.21921 0.19528 > A2 0.01794 0.00701 0.01554 -0.01990 0.05621 > A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 > A3 > A3 0.05456 > ITU= 1 1 1 -1 1 1 1 > Use linear search instead of GDIIS. > Eigenvalues --- 0.00923 0.05320 0.05456 0.17878 0.77147 > Eigenvalues --- 1.65748 > RFO step: Lambda=-2.80845870D-03 EMin= 9.23414545D-03 > Quartic linear search produced a step of -0.11821. > Iteration 1 RMS(Cart)= 0.10197437 RMS(Int)= 0.08184751 > Iteration 2 RMS(Cart)= 0.06677561 RMS(Int)= 0.00015179 > Iteration 3 RMS(Cart)= 0.00033214 RMS(Int)= 0.00000004 > Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 > ClnCor: largest displacement from symmetrization is 3.97D-15 for atom > 4. > Variable Old X -DE/DX Delta X Delta X Delta X New X > (Linear) (Quad) (Total) > R1 4.40533 0.00382 -0.01964 0.41990 0.40026 4.80558 > R2 2.27627 -0.00586 0.00215 -0.02557 -0.02342 2.25285 > R3 2.20997 0.02159 0.00536 -0.00725 -0.00190 2.20807 > A1 2.16840 0.00390 -0.01458 0.10091 0.08633 2.25473 > A2 3.12013 -0.00498 -0.02136 -0.14762 -0.16898 2.95115 > A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 > Item Value Threshold Converged? > Maximum Force 0.021592 0.000450 NO > RMS Force 0.009618 0.000300 NO > Maximum Displacement 0.301262 0.001800 NO > RMS Displacement 0.159710 0.001200 NO > Predicted change in Energy=-1.641297D-03 > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > > Input orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 2.209089 8.180011 5.000000 > 2 8 0 4.751527 8.126275 5.000000 > 3 6 0 5.524147 9.034181 5.000000 > 4 8 0 6.099278 10.051299 5.000000 > --------------------------------------------------------------------- > Distance matrix (angstroms): > 1 2 3 4 > 1 Fe 0.000000 > 2 O 2.543006 0.000000 > 3 C 3.423334 1.192156 0.000000 > 4 O 4.316861 2.349926 1.168462 0.000000 > Stoichiometry CFeO2 > Framework group CS[SG(CFeO2)] > Deg. of freedom 5 > Full point group CS NOp 2 > Largest Abelian subgroup CS NOp 2 > Largest concise Abelian subgroup C1 NOp 1 > Standard orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 -0.972541 -1.196519 -0.000000 > 2 8 0 0.000000 1.153171 0.000000 > 3 6 0 1.141863 1.495787 0.000000 > 4 8 0 2.304363 1.613674 0.000000 > --------------------------------------------------------------------- > Rotational constants (GHZ): 30.8680433 1.6483805 > 1.5648178 > Standard basis: 6-31G (6D, 7F) > There are 42 symmetry adapted cartesian basis functions of A' > symmetry. > There are 14 symmetry adapted cartesian basis functions of A" > symmetry. > There are 42 symmetry adapted basis functions of A' symmetry. > There are 14 symmetry adapted basis functions of A" symmetry. > 56 basis functions, 160 primitive gaussians, 56 cartesian basis > functions > 24 alpha electrons 24 beta electrons > nuclear repulsion energy 150.3516610546 Hartrees. > NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 > NAOKFM=F Big=F > Integral buffers will be 131072 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned on. > One-electron integrals computed using PRISM. > NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 > NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 > Initial guess from the checkpoint file: "step_000_DFT.chk" > B after Tr= 0.000000 0.000000 -0.000000 > Rot= 0.999296 0.000000 0.000000 -0.037523 Ang= -4.30 > deg. > Initial guess orbital symmetries: > Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') > (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") > (A') (A') (A") (A') > Virtual (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') > ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= > 5 AccDes= 0.00D+00 > Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for > initial guess. > HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F > ITyADJ=14 > ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 > FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 > NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T > wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 > NGrid= 0 > NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 > NMtDT0= 0 > Petite list used in FoFCou. > Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. > 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. > SCF Done: E(RB3LYP) = -1451.87603168 A.U. after 24 cycles > NFock= 24 Conv=0.15D-08 -V/T= 2.0019 > Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 > NMat=1 NMatS=1 NMatT=0. > ***** Axes restored to original set ***** > ------------------------------------------------------------------- > Center Atomic Forces (Hartrees/Bohr) > Number Number X Y Z > ------------------------------------------------------------------- > 1 26 -0.000166064 -0.000329281 -0.000000000 > 2 8 -0.002800180 -0.013425669 0.000000000 > 3 6 -0.019899502 -0.011378783 0.000000000 > 4 8 0.022865747 0.025133733 -0.000000000 > ------------------------------------------------------------------- > Cartesian Forces: Max 0.025133733 RMS 0.012477444 > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Using GEDIIS/GDIIS optimizer. > FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. > Internal Forces: Max 0.033134375 RMS 0.015972393 > Search for a local minimum. > Step number 9 out of a maximum of 20 > All quantities printed in internal units (Hartrees-Bohrs-Radians) > Mixed Optimization -- RFO/linear search > Update second derivatives using D2CorX and points 8 9 > DE= -7.86D-06 DEPred=-1.64D-03 R= 4.79D-03 > Trust test= 4.79D-03 RLast= 4.44D-01 DXMaxT set to 4.19D-01 > The second derivative matrix: > R1 R2 R3 A1 A2 > R1 0.02358 > R2 0.02417 0.81301 > R3 -0.01528 0.06675 1.44726 > A1 -0.04196 0.02548 0.17898 0.18981 > A2 0.00958 0.06486 0.09808 -0.02143 0.12950 > A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 > A3 > A3 0.05456 > ITU= -1 1 1 1 -1 1 1 > Use linear search instead of GDIIS. > Eigenvalues --- 0.01202 0.05456 0.09959 0.19320 0.81119 > Eigenvalues --- 1.48717 > RFO step: Lambda=-1.02751126D-03 EMin= 1.20161427D-02 > Quartic linear search produced a step of -0.49108. > Iteration 1 RMS(Cart)= 0.07191963 RMS(Int)= 0.00415878 > Iteration 2 RMS(Cart)= 0.00363323 RMS(Int)= 0.00000226 > Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000 > Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 > ClnCor: largest displacement from symmetrization is 3.37D-11 for atom > 3. > Variable Old X -DE/DX Delta X Delta X Delta X New X > (Linear) (Quad) (Total) > R1 4.80558 0.00016 -0.19656 0.16388 -0.03267 4.77291 > R2 2.25285 0.01240 0.01150 -0.00572 0.00578 2.25863 > R3 2.20807 0.03313 0.00093 0.01347 0.01440 2.22248 > A1 2.25473 0.00162 -0.04240 0.04251 0.00012 2.25485 > A2 2.95115 0.01663 0.08298 0.03291 0.11589 3.06704 > A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 > Item Value Threshold Converged? > Maximum Force 0.033134 0.000450 NO > RMS Force 0.015972 0.000300 NO > Maximum Displacement 0.117573 0.001800 NO > RMS Displacement 0.071866 0.001200 NO > Predicted change in Energy=-1.245542D-03 > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > > Input orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 2.204892 8.146713 5.000000 > 2 8 0 4.730606 8.143603 5.000000 > 3 6 0 5.487049 9.068984 5.000000 > 4 8 0 6.161495 10.032467 5.000000 > --------------------------------------------------------------------- > Distance matrix (angstroms): > 1 2 3 4 > 1 Fe 0.000000 > 2 O 2.525716 0.000000 > 3 C 3.409273 1.195214 0.000000 > 4 O 4.383010 2.369652 1.176085 0.000000 > Stoichiometry CFeO2 > Framework group CS[SG(CFeO2)] > Deg. of freedom 5 > Full point group CS NOp 2 > Largest Abelian subgroup CS NOp 2 > Largest concise Abelian subgroup C1 NOp 1 > Standard orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 -0.970273 -1.210254 0.000000 > 2 8 0 0.000000 1.121657 -0.000000 > 3 6 0 1.145389 1.463154 -0.000000 > 4 8 0 2.294345 1.714305 0.000000 > --------------------------------------------------------------------- > Rotational constants (GHZ): 34.7215963 1.6176394 > 1.5456302 > Standard basis: 6-31G (6D, 7F) > There are 42 symmetry adapted cartesian basis functions of A' > symmetry. > There are 14 symmetry adapted cartesian basis functions of A" > symmetry. > There are 42 symmetry adapted basis functions of A' symmetry. > There are 14 symmetry adapted basis functions of A" symmetry. > 56 basis functions, 160 primitive gaussians, 56 cartesian basis > functions > 24 alpha electrons 24 beta electrons > nuclear repulsion energy 150.0472248426 Hartrees. > NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 > NAOKFM=F Big=F > Integral buffers will be 131072 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned on. > One-electron integrals computed using PRISM. > NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 > NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 > Initial guess from the checkpoint file: "step_000_DFT.chk" > B after Tr= -0.000000 0.000000 0.000000 > Rot= 0.999977 -0.000000 -0.000000 -0.006797 Ang= -0.78 > deg. > Initial guess orbital symmetries: > Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') > (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") > (A') (A') (A") (A') > Virtual (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') > ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= > 5 AccDes= 0.00D+00 > Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for > initial guess. > HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F > ITyADJ=14 > ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 > FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 > NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T > wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 > NGrid= 0 > NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 > NMtDT0= 0 > Petite list used in FoFCou. > Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. > 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. > SCF Done: E(RB3LYP) = -1451.87748801 A.U. after 22 cycles > NFock= 22 Conv=0.34D-08 -V/T= 2.0020 > Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 > NMat=1 NMatS=1 NMatT=0. > ***** Axes restored to original set ***** > ------------------------------------------------------------------- > Center Atomic Forces (Hartrees/Bohr) > Number Number X Y Z > ------------------------------------------------------------------- > 1 26 -0.001245199 -0.000452148 -0.000000000 > 2 8 -0.000402016 -0.001845350 0.000000000 > 3 6 -0.007506517 -0.008743637 0.000000000 > 4 8 0.009153732 0.011041135 -0.000000000 > ------------------------------------------------------------------- > Cartesian Forces: Max 0.011041135 RMS 0.005352712 > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Using GEDIIS/GDIIS optimizer. > FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. > Internal Forces: Max 0.014295234 RMS 0.006128079 > Search for a local minimum. > Step number 10 out of a maximum of 20 > All quantities printed in internal units (Hartrees-Bohrs-Radians) > Mixed Optimization -- RFO/linear search > Update second derivatives using D2CorX and points 7 8 9 10 > DE= -1.46D-03 DEPred=-1.25D-03 R= 1.17D+00 > TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 7.0385D-01 3.6420D-01 > Trust test= 1.17D+00 RLast= 1.21D-01 DXMaxT set to 4.19D-01 > The second derivative matrix: > R1 R2 R3 A1 A2 > R1 0.02116 > R2 0.01860 0.80098 > R3 -0.04207 0.00121 1.18423 > A1 -0.04617 0.01742 0.13460 0.18267 > A2 0.00094 0.04778 0.00331 -0.03562 0.11863 > A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 > A3 > A3 0.05456 > ITU= 1 -1 1 1 1 -1 1 > Use linear search instead of GDIIS. > Eigenvalues --- 0.00733 0.05456 0.09959 0.19176 0.80503 > Eigenvalues --- 1.20395 > RFO step: Lambda=-5.68618921D-04 EMin= 7.32934880D-03 > Quartic linear search produced a step of 0.26195. > Iteration 1 RMS(Cart)= 0.12595822 RMS(Int)= 0.01150147 > Iteration 2 RMS(Cart)= 0.01077219 RMS(Int)= 0.00000729 > Iteration 3 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 > Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 > ClnCor: largest displacement from symmetrization is 6.19D-11 for atom > 3. > Variable Old X -DE/DX Delta X Delta X Delta X New X > (Linear) (Quad) (Total) > R1 4.77291 0.00124 -0.00856 0.23702 0.22846 5.00137 > R2 2.25863 0.00282 0.00151 -0.00753 -0.00602 2.25261 > R3 2.22248 0.01430 0.00377 0.00837 0.01214 2.23462 > A1 2.25485 0.00218 0.00003 0.06996 0.06999 2.32484 > A2 3.06704 0.00259 0.03036 0.01527 0.04563 3.11267 > A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 > Item Value Threshold Converged? > Maximum Force 0.014295 0.000450 NO > RMS Force 0.006128 0.000300 NO > Maximum Displacement 0.217577 0.001800 NO > RMS Displacement 0.135852 0.001200 NO > Predicted change in Energy=-3.753860D-04 > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > > Input orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 2.089755 8.074196 5.000000 > 2 8 0 4.733580 8.195565 5.000000 > 3 6 0 5.508926 9.100977 5.000000 > 4 8 0 6.251781 10.021028 5.000000 > --------------------------------------------------------------------- > Distance matrix (angstroms): > 1 2 3 4 > 1 Fe 0.000000 > 2 O 2.646610 0.000000 > 3 C 3.570015 1.192029 0.000000 > 4 O 4.594847 2.374289 1.182508 0.000000 > Stoichiometry CFeO2 > Framework group CS[SG(CFeO2)] > Deg. of freedom 5 > Full point group CS NOp 2 > Largest Abelian subgroup CS NOp 2 > Largest concise Abelian subgroup C1 NOp 1 > Standard orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 26 0 -0.932574 -1.339030 -0.000000 > 2 8 0 -0.000000 1.137832 0.000000 > 3 6 0 1.100722 1.595372 0.000000 > 4 8 0 2.205324 2.017487 0.000000 > --------------------------------------------------------------------- > Rotational constants (GHZ): 40.8689589 1.4655449 > 1.4148103 > Standard basis: 6-31G (6D, 7F) > There are 42 symmetry adapted cartesian basis functions of A' > symmetry. > There are 14 symmetry adapted cartesian basis functions of A" > symmetry. > There are 42 symmetry adapted basis functions of A' symmetry. > There are 14 symmetry adapted basis functions of A" symmetry. > 56 basis functions, 160 primitive gaussians, 56 cartesian basis > functions > 24 alpha electrons 24 beta electrons > nuclear repulsion energy 145.7201198998 Hartrees. > NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 > NAOKFM=F Big=F > Integral buffers will be 131072 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned on. > One-electron integrals computed using PRISM. > NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 > NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 > Initial guess from the checkpoint file: "step_000_DFT.chk" > B after Tr= 0.000000 -0.000000 0.000000 > Rot= 0.999288 0.000000 0.000000 -0.037728 Ang= -4.32 > deg. > Initial guess orbital symmetries: > Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') > (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") > (A') (A') (A") (A') > Virtual (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') > ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= > 5 AccDes= 0.00D+00 > Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for > initial guess. > HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F > ITyADJ=14 > ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 > FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 > NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T > wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 > NGrid= 0 > NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 > NMtDT0= 0 > Petite list used in FoFCou. > Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. > Requested convergence on RMS density matrix=1.00 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wqAgwqAgwqB3U2Nybj3CoCAwLjAwMDAwMCBJQ250cmw9wqAgwqAgwqAgwqA1MDAgSU9wQ2w9wqAg MCBJMUNlbnQ9wqAgwqAyMDAwMDAwMDQgTkdyaWQ9wqAgwqAgwqAgwqAgwqAgwqAwPGJyPg0KwqAg wqAgwqAgwqAgwqBOTWF0MD3CoCDCoCAxIE5NYXRTMD3CoCDCoCDCoCAxIE5NYXRUMD3CoCDCoCAw IE5NYXREMD3CoCDCoCAxIE5NdERTMD3CoCDCoCAwIE5NdERUMD3CoCDCoCAwPGJyPg0KwqBQZXRp dGUgbGlzdCB1c2VkIGluIEZvRkNvdS48YnI+DQrCoEtlZXAgUjEgaW50cyBpbiBtZW1vcnkgaW4g c3ltbWV0cnktYmxvY2tlZCBmb3JtLCBOUmVxPTIxNTk3OTkuPGJyPg0KwqBSZXF1ZXN0ZWQgY29u dmVyZ2VuY2Ugb24gUk1TIGRlbnNpdHkgbWF0cml4PTEuMDA8L2Jsb2NrcXVvdGU+PC9kaXY+DQo= --000000000000cf5eff05f588704b-- From owner-chemistry@ccl.net Sat Feb 25 19:31:00 2023 From: "David Shobe shobedavid..gmail.com" To: CCL Subject: CCL:G: Help with DFT convergence failure for Fe2CO2 in Gaussian software Message-Id: <-54855-230225145057-8023-hfsz911jPg31braMcv7jXA-*-server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="00000000000035aefc05f58b8f9b" Date: Sat, 25 Feb 2023 13:50:23 -0600 MIME-Version: 1.0 Sent to CCL by: David Shobe [shobedavid],[gmail.com] --00000000000035aefc05f58b8f9b Content-Type: text/plain; charset="UTF-8" Also: one Fe or two? And how much experience do you have with transition metals? --David On Sat, Feb 25, 2023, 1:44 PM David Shobe shobedavid!A!gmail.com < owner-chemistry . ccl.net> wrote: > I often, in cases of nonconvergence, add scf(qc,maxcyc=999), *but* I have > to ask if your molecule is really a singlet, and if so, does it have > diradical nature? > > > On Sat, Feb 25, 2023, 9:46 AM Cheng Fei Phung feiphung=-=hotmail.com < > owner-chemistry . ccl.net> wrote: > >> >> Sent to CCL by: "Cheng Fei Phung" [feiphung{:}hotmail.com] >> With the following gaussian16 gjf input file, I got some convergence >> failure issues. >> >> Could anyone help ? >> >> >> Gaussian input gjf file >> >> ``` >> %chk=step_000_DFT.chk >> # opt b3lyp/6-31g geom=connectivity >> >> Fe2CO2_OPT >> >> 0 1 >> Fe 2.74538330 8.28679554 5.00000000 >> O 4.55208397 8.06717607 5.00000000 >> C 5.30819317 9.07309328 5.00000000 >> O 5.97838127 9.96470142 5.00000000 >> >> 1 2 1.0 >> 2 3 2.0 >> 3 4 3.0 >> 4 >> ``` >> >> >> Gaussian log file >> >> ``` >> %chk=step_000_DFT.chk >> ----------------------------------- >> # opt b3lyp/6-31g geom=connectivity >> ----------------------------------- >> 1/18=20,19=15,26=3,38=1,57=2/1,3; >> 2/9=110,12=2,17=6,18=5,40=1/2; >> 3/5=1,6=6,11=2,25=1,30=1,71=1,74=-5/1,2,3; >> 4//1; >> 5/5=2,38=5/2; >> 6/7=2,8=2,9=2,10=2,28=1/1; >> 7//1,2,3,16; >> 1/18=20,19=15,26=3/3(2); >> 2/9=110/2; >> 99//99; >> 2/9=110/2; >> 3/5=1,6=6,11=2,25=1,30=1,71=1,74=-5/1,2,3; >> 4/5=5,16=3,69=1/1; >> 5/5=2,38=5/2; >> 7//1,2,3,16; >> 1/18=20,19=15,26=3/3(-5); >> 2/9=110/2; >> 6/7=2,8=2,9=2,10=2,19=2,28=1/1; >> 99/9=1/99; >> ---------- >> Fe2CO2_OPT >> ---------- >> Symbolic Z-matrix: >> Charge = 0 Multiplicity = 1 >> Fe 2.74538 8.2868 5. >> O 4.55208 8.06718 5. >> C 5.30819 9.07309 5. >> O 5.97838 9.9647 5. >> >> >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> Berny optimization. >> Initialization pass. >> ---------------------------- >> ! Initial Parameters ! >> ! (Angstroms and Degrees) ! >> -------------------------- >> -------------------------- >> ! Name Definition Value Derivative Info. >> ! >> >> -------------------------------------------------------------------------------- >> ! R1 R(1,2) 1.82 estimate D2E/DX2 >> ! >> ! R2 R(2,3) 1.2584 estimate D2E/DX2 >> ! >> ! R3 R(3,4) 1.1154 estimate D2E/DX2 >> ! >> ! A1 A(1,2,3) 120.0 estimate D2E/DX2 >> ! >> ! A2 L(2,3,4,1,-1) 180.0 estimate D2E/DX2 >> ! >> ! A3 L(2,3,4,1,-2) 180.0 estimate D2E/DX2 >> ! >> >> -------------------------------------------------------------------------------- >> Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 >> EigMin=1.00D-04 >> Number of steps in this run= 20 maximum allowed number of steps= >> 100. >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> >> Input orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 2.745383 8.286796 5.000000 >> 2 8 0 4.552084 8.067176 5.000000 >> 3 6 0 5.308193 9.073093 5.000000 >> 4 8 0 5.978381 9.964701 5.000000 >> --------------------------------------------------------------------- >> Distance matrix (angstroms): >> 1 2 3 4 >> 1 Fe 0.000000 >> 2 O 1.820000 0.000000 >> 3 C 2.680720 1.258400 0.000000 >> 4 O 3.642478 2.373800 1.115400 0.000000 >> Stoichiometry CFeO2 >> Framework group CS[SG(CFeO2)] >> Deg. of freedom 5 >> Full point group CS NOp 2 >> Largest Abelian subgroup CS NOp 2 >> Largest concise Abelian subgroup C1 NOp 1 >> Standard orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 -1.018287 -0.652610 -0.000000 >> 2 8 0 -0.000000 0.855864 0.000000 >> 3 6 0 1.255302 0.767619 0.000000 >> 4 8 0 2.367956 0.689403 0.000000 >> --------------------------------------------------------------------- >> Rotational constants (GHZ): 37.1744583 2.4897380 >> 2.3334561 >> Standard basis: 6-31G (6D, 7F) >> There are 42 symmetry adapted cartesian basis functions of A' >> symmetry. >> There are 14 symmetry adapted cartesian basis functions of A" >> symmetry. >> There are 42 symmetry adapted basis functions of A' symmetry. >> There are 14 symmetry adapted basis functions of A" symmetry. >> 56 basis functions, 160 primitive gaussians, 56 cartesian basis >> functions >> 24 alpha electrons 24 beta electrons >> nuclear repulsion energy 178.7145642873 Hartrees. >> NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 >> NAOKFM=F Big=F >> Integral buffers will be 131072 words long. >> Raffenetti 2 integral format. >> Two-electron integral symmetry is turned on. >> One-electron integrals computed using PRISM. >> NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 >> NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 >> ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= >> 5 AccDes= 0.00D+00 >> Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for >> initial guess. >> HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F >> ITyADJ=14 >> ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 >> FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 >> NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T >> wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 >> NGrid= 0 >> NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= >> 0 NMtDT0= 0 >> Petite list used in FoFCou. >> Initial guess orbital symmetries: >> Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') >> (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") >> (A') (A') (A") (A') >> Virtual (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') >> The electronic state of the initial guess is 1-A'. >> Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. >> 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. >> EnCoef did 3 forward-backward iterations >> EnCoef did 100 forward-backward iterations >> EnCoef did 2 forward-backward iterations >> EnCoef did 2 forward-backward iterations >> SCF Done: E(RB3LYP) = -1451.84990065 A.U. after 22 cycles >> NFock= 22 Conv=0.66D-08 -V/T= 2.0016 >> >> ********************************************************************** >> >> Population analysis using the SCF Density. >> >> ********************************************************************** >> >> Orbital symmetries: >> Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') >> (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") >> (A') (A') (A") (A') >> Virtual (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') >> The electronic state is 1-A'. >> Alpha occ. eigenvalues -- -256.04016 -29.99951 -25.87326 -25.85859 >> -25.85805 >> Alpha occ. eigenvalues -- -19.31120 -19.28742 -10.45249 -3.41064 >> -2.20510 >> Alpha occ. eigenvalues -- -2.17421 -2.16694 -1.26882 -1.17261 >> -0.64217 >> Alpha occ. eigenvalues -- -0.58881 -0.57965 -0.57594 -0.44473 >> -0.43175 >> Alpha occ. eigenvalues -- -0.22416 -0.22137 -0.20382 -0.15336 >> Alpha virt. eigenvalues -- -0.07558 -0.07420 -0.03518 -0.03067 >> -0.02764 >> Alpha virt. eigenvalues -- -0.00807 0.00082 0.10567 0.12952 >> 0.29804 >> Alpha virt. eigenvalues -- 0.31948 0.36712 0.41870 0.45104 >> 0.54770 >> Alpha virt. eigenvalues -- 0.63606 0.74556 0.85137 0.88355 >> 0.92857 >> Alpha virt. eigenvalues -- 0.96917 1.00808 1.01595 1.25495 >> 1.50958 >> Alpha virt. eigenvalues -- 1.51252 1.55992 1.59723 1.70732 >> 1.86833 >> Alpha virt. eigenvalues -- 2.01356 20.37339 >> Condensed to atoms (all electrons): >> 1 2 3 4 >> 1 Fe 26.065938 -0.058002 0.083106 -0.030239 >> 2 O -0.058002 8.304619 0.168196 0.010116 >> 3 C 0.083106 0.168196 4.724609 0.417125 >> 4 O -0.030239 0.010116 0.417125 7.724230 >> Mulliken charges: >> 1 >> 1 Fe -0.060803 >> 2 O -0.424929 >> 3 C 0.606964 >> 4 O -0.121232 >> Sum of Mulliken charges = -0.00000 >> Mulliken charges with hydrogens summed into heavy atoms: >> 1 >> 1 Fe -0.060803 >> 2 O -0.424929 >> 3 C 0.606964 >> 4 O -0.121232 >> Electronic spatial extent (au): = 453.0609 >> Charge= -0.0000 electrons >> Dipole moment (field-independent basis, Debye): >> X= 1.6708 Y= 1.8514 Z= >> -0.0000 Tot= 2.4938 >> Quadrupole moment (field-independent basis, Debye-Ang): >> XX= -35.0872 YY= -34.7815 ZZ= >> -32.5686 >> XY= 0.8912 XZ= 0.0000 YZ= >> 0.0000 >> Traceless Quadrupole moment (field-independent basis, Debye-Ang): >> XX= -0.9415 YY= -0.6357 ZZ= >> 1.5772 >> XY= 0.8912 XZ= 0.0000 YZ= >> 0.0000 >> Octapole moment (field-independent basis, Debye-Ang**2): >> XXX= -8.4875 YYY= 8.6001 ZZZ= >> -0.0000 XYY= 3.5470 >> XXY= 1.7153 XXZ= 0.0000 XZZ= >> 0.7336 YZZ= 1.9407 >> YYZ= -0.0000 XYZ= -0.0000 >> Hexadecapole moment (field-independent basis, Debye-Ang**3): >> XXXX= -415.5041 YYYY= -171.1039 ZZZZ= >> -55.1637 XXXY= -84.4690 >> XXXZ= 0.0000 YYYX= -75.7822 YYYZ= >> 0.0000 ZZZX= 0.0000 >> ZZZY= 0.0000 XXYY= -90.7121 XXZZ= >> -70.9019 YYZZ= -36.9432 >> XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= >> -24.7602 >> N-N= 1.787145642873D+02 E-N=-3.807626875025D+03 KE= 1.449497603530D+03 >> Symmetry A' KE= 1.287179877057D+03 >> Symmetry A" KE= 1.623177264732D+02 >> Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 >> NMat=1 NMatS=1 NMatT=0. >> ***** Axes restored to original set ***** >> ------------------------------------------------------------------- >> Center Atomic Forces (Hartrees/Bohr) >> Number Number X Y Z >> ------------------------------------------------------------------- >> 1 26 -0.048820174 0.005157682 0.000000000 >> 2 8 0.068584660 0.015861998 0.000000000 >> 3 6 -0.104728901 -0.126023309 0.000000000 >> 4 8 0.084964415 0.105003629 -0.000000000 >> ------------------------------------------------------------------- >> Cartesian Forces: Max 0.126023309 RMS 0.066118707 >> >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> Berny optimization. >> FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. >> Internal Forces: Max 0.134986320 RMS 0.059949734 >> Search for a local minimum. >> Step number 1 out of a maximum of 20 >> All quantities printed in internal units (Hartrees-Bohrs-Radians) >> Mixed Optimization -- RFO/linear search >> Second derivative matrix not updated -- first step. >> The second derivative matrix: >> R1 R2 R3 A1 A2 >> R1 0.22791 >> R2 0.00000 0.80209 >> R3 0.00000 0.00000 1.62060 >> A1 0.00000 0.00000 0.00000 0.25000 >> A2 0.00000 0.00000 0.00000 0.00000 0.05456 >> A3 0.00000 0.00000 0.00000 0.00000 0.00000 >> A3 >> A3 0.05456 >> ITU= 0 >> Eigenvalues --- 0.05456 0.05456 0.22791 0.25000 0.80209 >> Eigenvalues --- 1.62060 >> RFO step: Lambda=-2.30438557D-02 EMin= 5.45649275D-02 >> Linear search not attempted -- first point. >> Iteration 1 RMS(Cart)= 0.10911805 RMS(Int)= 0.00403264 >> Iteration 2 RMS(Cart)= 0.00524126 RMS(Int)= 0.00001569 >> Iteration 3 RMS(Cart)= 0.00001737 RMS(Int)= 0.00000000 >> Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 >> ClnCor: largest displacement from symmetrization is 2.67D-10 for atom >> 3. >> Variable Old X -DE/DX Delta X Delta X Delta X New X >> (Linear) (Quad) (Total) >> R1 3.43930 0.04909 0.00000 0.19560 0.19560 3.63490 >> R2 2.37803 -0.02868 0.00000 -0.03476 -0.03476 2.34327 >> R3 2.10780 0.13499 0.00000 0.08213 0.08213 2.18993 >> A1 2.09440 0.00265 0.00000 0.00969 0.00969 2.10408 >> A2 3.14159 0.01018 0.00000 0.13112 0.13112 3.27271 >> A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 >> Item Value Threshold Converged? >> Maximum Force 0.134986 0.000450 NO >> RMS Force 0.059950 0.000300 NO >> Maximum Displacement 0.164913 0.001800 NO >> RMS Displacement 0.111408 0.001200 NO >> Predicted change in Energy=-1.225354D-02 >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> >> Input orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 2.658115 8.232499 5.000000 >> 2 8 0 4.576263 8.089032 5.000000 >> 3 6 0 5.284531 9.106861 5.000000 >> 4 8 0 6.065132 9.963375 5.000000 >> --------------------------------------------------------------------- >> Distance matrix (angstroms): >> 1 2 3 4 >> 1 Fe 0.000000 >> 2 O 1.923506 0.000000 >> 3 C 2.768135 1.240008 0.000000 >> 4 O 3.821478 2.393719 1.158859 0.000000 >> Stoichiometry CFeO2 >> Framework group CS[SG(CFeO2)] >> Deg. of freedom 5 >> Full point group CS NOp 2 >> Largest Abelian subgroup CS NOp 2 >> Largest concise Abelian subgroup C1 NOp 1 >> Standard orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 -1.022093 -0.757193 -0.000000 >> 2 8 0 0.000000 0.872286 0.000000 >> 3 6 0 1.239558 0.838897 0.000000 >> 4 8 0 2.392133 0.959419 0.000000 >> --------------------------------------------------------------------- >> Rotational constants (GHZ): 40.3135828 2.2660782 >> 2.1454781 >> Standard basis: 6-31G (6D, 7F) >> There are 42 symmetry adapted cartesian basis functions of A' >> symmetry. >> There are 14 symmetry adapted cartesian basis functions of A" >> symmetry. >> There are 42 symmetry adapted basis functions of A' symmetry. >> There are 14 symmetry adapted basis functions of A" symmetry. >> 56 basis functions, 160 primitive gaussians, 56 cartesian basis >> functions >> 24 alpha electrons 24 beta electrons >> nuclear repulsion energy 172.3989508234 Hartrees. >> NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 >> NAOKFM=F Big=F >> Integral buffers will be 131072 words long. >> Raffenetti 2 integral format. >> Two-electron integral symmetry is turned on. >> One-electron integrals computed using PRISM. >> NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 >> NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 >> Initial guess from the checkpoint file: "step_000_DFT.chk" >> B after Tr= 0.000000 0.000000 -0.000000 >> Rot= 0.999288 -0.000000 -0.000000 -0.037733 Ang= -4.32 >> deg. >> Initial guess orbital symmetries: >> Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') >> (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") >> (A') (A') (A") (A') >> Virtual (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') >> ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= >> 5 AccDes= 0.00D+00 >> Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for >> initial guess. >> HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F >> ITyADJ=14 >> ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 >> FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 >> NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T >> wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 >> NGrid= 0 >> NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= >> 0 NMtDT0= 0 >> Petite list used in FoFCou. >> Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. >> 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. >> SCF Done: E(RB3LYP) = -1451.86533909 A.U. after 18 cycles >> NFock= 18 Conv=0.23D-08 -V/T= 2.0018 >> Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 >> NMat=1 NMatS=1 NMatT=0. >> ***** Axes restored to original set ***** >> ------------------------------------------------------------------- >> Center Atomic Forces (Hartrees/Bohr) >> Number Number X Y Z >> ------------------------------------------------------------------- >> 1 26 -0.021775369 0.002114287 0.000000000 >> 2 8 0.036955110 0.014737157 0.000000000 >> 3 6 -0.039695691 -0.040384091 0.000000000 >> 4 8 0.024515951 0.023532647 -0.000000000 >> ------------------------------------------------------------------- >> Cartesian Forces: Max 0.040384091 RMS 0.023135364 >> >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> Berny optimization. >> Using GEDIIS/GDIIS optimizer. >> FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. >> Internal Forces: Max 0.033908365 RMS 0.018980685 >> Search for a local minimum. >> Step number 2 out of a maximum of 20 >> All quantities printed in internal units (Hartrees-Bohrs-Radians) >> Mixed Optimization -- RFO/linear search >> Update second derivatives using D2CorX and points 1 2 >> DE= -1.54D-02 DEPred=-1.23D-02 R= 1.26D+00 >> TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 5.0454D-01 7.5596D-01 >> Trust test= 1.26D+00 RLast= 2.52D-01 DXMaxT set to 5.05D-01 >> The second derivative matrix: >> R1 R2 R3 A1 A2 >> R1 0.18668 >> R2 0.04604 0.76870 >> R3 -0.08608 0.12904 1.50110 >> A1 0.00316 0.00128 0.01538 0.25104 >> A2 -0.00501 0.00702 -0.00784 0.00077 0.05407 >> A3 0.00000 -0.00000 0.00000 0.00000 0.00000 >> A3 >> A3 0.05456 >> ITU= 1 0 >> Use linear search instead of GDIIS. >> Eigenvalues --- 0.05364 0.05456 0.17607 0.25109 0.75296 >> Eigenvalues --- 1.52783 >> RFO step: Lambda=-2.40357398D-03 EMin= 5.36398691D-02 >> Quartic linear search produced a step of 0.74433. >> Iteration 1 RMS(Cart)= 0.12055350 RMS(Int)= 0.00970928 >> Iteration 2 RMS(Cart)= 0.01171440 RMS(Int)= 0.00007671 >> Iteration 3 RMS(Cart)= 0.00008339 RMS(Int)= 0.00000000 >> Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 >> ClnCor: largest displacement from symmetrization is 4.24D-12 for atom >> 3. >> Variable Old X -DE/DX Delta X Delta X Delta X New X >> (Linear) (Quad) (Total) >> R1 3.63490 0.02187 0.14559 0.04745 0.19304 3.82794 >> R2 2.34327 -0.02250 -0.02587 -0.02538 -0.05125 2.29202 >> R3 2.18993 0.03391 0.06113 -0.01980 0.04133 2.23126 >> A1 2.10408 -0.00172 0.00721 -0.01780 -0.01059 2.09349 >> A2 3.27271 0.00495 0.09759 0.11009 0.20769 3.48040 >> A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 >> Item Value Threshold Converged? >> Maximum Force 0.033908 0.000450 NO >> RMS Force 0.018981 0.000300 NO >> Maximum Displacement 0.157853 0.001800 NO >> RMS Displacement 0.126480 0.001200 NO >> Predicted change in Energy=-2.644271D-03 >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> >> Input orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 2.586226 8.170844 5.000000 >> 2 8 0 4.611490 8.130764 5.000000 >> 3 6 0 5.237660 9.169515 5.000000 >> 4 8 0 6.148665 9.920644 5.000000 >> --------------------------------------------------------------------- >> Distance matrix (angstroms): >> 1 2 3 4 >> 1 Fe 0.000000 >> 2 O 2.025661 0.000000 >> 3 C 2.833275 1.212885 0.000000 >> 4 O 3.968976 2.359359 1.180730 0.000000 >> Stoichiometry CFeO2 >> Framework group CS[SG(CFeO2)] >> Deg. of freedom 5 >> Full point group CS NOp 2 >> Largest Abelian subgroup CS NOp 2 >> Largest concise Abelian subgroup C1 NOp 1 >> Standard orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 -0.994550 -0.879340 -0.000000 >> 2 8 0 -0.000000 0.885361 0.000000 >> 3 6 0 1.212831 0.896868 0.000000 >> 4 8 0 2.322666 1.299844 0.000000 >> --------------------------------------------------------------------- >> Rotational constants (GHZ): 47.4271405 2.0987230 >> 2.0097869 >> Standard basis: 6-31G (6D, 7F) >> There are 42 symmetry adapted cartesian basis functions of A' >> symmetry. >> There are 14 symmetry adapted cartesian basis functions of A" >> symmetry. >> There are 42 symmetry adapted basis functions of A' symmetry. >> There are 14 symmetry adapted basis functions of A" symmetry. >> 56 basis functions, 160 primitive gaussians, 56 cartesian basis >> functions >> 24 alpha electrons 24 beta electrons >> nuclear repulsion energy 168.0152669884 Hartrees. >> NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 >> NAOKFM=F Big=F >> Integral buffers will be 131072 words long. >> Raffenetti 2 integral format. >> Two-electron integral symmetry is turned on. >> One-electron integrals computed using PRISM. >> NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 >> NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 >> Initial guess from the checkpoint file: "step_000_DFT.chk" >> B after Tr= 0.000000 -0.000000 -0.000000 >> Rot= 0.998838 -0.000000 -0.000000 -0.048193 Ang= -5.52 >> deg. >> Initial guess orbital symmetries: >> Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') >> (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") >> (A') (A') (A") (A') >> Virtual (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') >> ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= >> 5 AccDes= 0.00D+00 >> Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for >> initial guess. >> HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F >> ITyADJ=14 >> ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 >> FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 >> NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T >> wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 >> NGrid= 0 >> NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= >> 0 NMtDT0= 0 >> Petite list used in FoFCou. >> Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. >> 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. >> SCF Done: E(RB3LYP) = -1451.86779894 A.U. after 19 cycles >> NFock= 19 Conv=0.32D-08 -V/T= 2.0018 >> Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 >> NMat=1 NMatS=1 NMatT=0. >> ***** Axes restored to original set ***** >> ------------------------------------------------------------------- >> Center Atomic Forces (Hartrees/Bohr) >> Number Number X Y Z >> ------------------------------------------------------------------- >> 1 26 -0.002475531 0.002170910 0.000000000 >> 2 8 -0.009275511 -0.015400826 0.000000000 >> 3 6 0.012873515 0.005174131 0.000000000 >> 4 8 -0.001122473 0.008055785 -0.000000000 >> ------------------------------------------------------------------- >> Cartesian Forces: Max 0.015400826 RMS 0.007028017 >> >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> Berny optimization. >> Using GEDIIS/GDIIS optimizer. >> FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. >> Internal Forces: Max 0.017401591 RMS 0.010265616 >> Search for a local minimum. >> Step number 3 out of a maximum of 20 >> All quantities printed in internal units (Hartrees-Bohrs-Radians) >> Mixed Optimization -- RFO/linear search >> Update second derivatives using D2CorX and points 1 2 3 >> DE= -2.46D-03 DEPred=-2.64D-03 R= 9.30D-01 >> TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 8.4853D-01 8.7386D-01 >> Trust test= 9.30D-01 RLast= 2.91D-01 DXMaxT set to 8.49D-01 >> The second derivative matrix: >> R1 R2 R3 A1 A2 >> R1 0.14042 >> R2 0.04009 0.84593 >> R3 -0.15330 0.08559 1.42002 >> A1 0.01583 -0.02335 0.04566 0.25643 >> A2 0.00387 -0.03883 0.02611 0.01417 0.08070 >> A3 0.00000 -0.00000 0.00000 0.00000 0.00000 >> A3 >> A3 0.05456 >> ITU= 1 1 0 >> Use linear search instead of GDIIS. >> Eigenvalues --- 0.05456 0.07570 0.11658 0.25847 0.84223 >> Eigenvalues --- 1.45052 >> RFO step: Lambda=-2.28883397D-03 EMin= 5.45649275D-02 >> Quartic linear search produced a step of -0.27572. >> Iteration 1 RMS(Cart)= 0.11082651 RMS(Int)= 0.00968836 >> Iteration 2 RMS(Cart)= 0.01008655 RMS(Int)= 0.00002336 >> Iteration 3 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000 >> Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 >> ClnCor: largest displacement from symmetrization is 3.37D-09 for atom >> 3. >> Variable Old X -DE/DX Delta X Delta X Delta X New X >> (Linear) (Quad) (Total) >> R1 3.82794 0.00252 -0.05323 0.09099 0.03776 3.86570 >> R2 2.29202 0.01740 0.01413 -0.00542 0.00871 2.30074 >> R3 2.23126 0.00426 -0.01140 0.02206 0.01067 2.24192 >> A1 2.09349 -0.00809 0.00292 -0.02802 -0.02510 2.06839 >> A2 3.48040 -0.01548 -0.05726 -0.11944 -0.17670 3.30370 >> A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 >> Item Value Threshold Converged? >> Maximum Force 0.017402 0.000450 NO >> RMS Force 0.010266 0.000300 NO >> Maximum Displacement 0.128723 0.001800 NO >> RMS Displacement 0.114165 0.001200 NO >> Predicted change in Energy=-1.691720D-03 >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> >> Input orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 2.587635 8.230504 5.000000 >> 2 8 0 4.627577 8.077882 5.000000 >> 3 6 0 5.286906 9.101397 5.000000 >> 4 8 0 6.081924 9.981983 5.000000 >> --------------------------------------------------------------------- >> Distance matrix (angstroms): >> 1 2 3 4 >> 1 Fe 0.000000 >> 2 O 2.045643 0.000000 >> 3 C 2.836286 1.217497 0.000000 >> 4 O 3.908674 2.395981 1.186375 0.000000 >> Stoichiometry CFeO2 >> Framework group CS[SG(CFeO2)] >> Deg. of freedom 5 >> Full point group CS NOp 2 >> Largest Abelian subgroup CS NOp 2 >> Largest concise Abelian subgroup C1 NOp 1 >> Standard orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 -1.016902 -0.832967 -0.000000 >> 2 8 0 0.000000 0.942016 0.000000 >> 3 6 0 1.217184 0.914423 0.000000 >> 4 8 0 2.392045 1.079312 0.000000 >> --------------------------------------------------------------------- >> Rotational constants (GHZ): 36.6647851 2.1527648 >> 2.0333756 >> Standard basis: 6-31G (6D, 7F) >> There are 42 symmetry adapted cartesian basis functions of A' >> symmetry. >> There are 14 symmetry adapted cartesian basis functions of A" >> symmetry. >> There are 42 symmetry adapted basis functions of A' symmetry. >> There are 14 symmetry adapted basis functions of A" symmetry. >> 56 basis functions, 160 primitive gaussians, 56 cartesian basis >> functions >> 24 alpha electrons 24 beta electrons >> nuclear repulsion energy 167.4803273251 Hartrees. >> NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 >> NAOKFM=F Big=F >> Integral buffers will be 131072 words long. >> Raffenetti 2 integral format. >> Two-electron integral symmetry is turned on. >> One-electron integrals computed using PRISM. >> NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 >> NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 >> Initial guess from the checkpoint file: "step_000_DFT.chk" >> B after Tr= -0.000000 0.000000 -0.000000 >> Rot= 0.999651 0.000000 0.000000 0.026421 Ang= 3.03 >> deg. >> Initial guess orbital symmetries: >> Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') >> (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") >> (A') (A') (A") (A') >> Virtual (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') >> ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= >> 5 AccDes= 0.00D+00 >> Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for >> initial guess. >> HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F >> ITyADJ=14 >> ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 >> FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 >> NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T >> wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 >> NGrid= 0 >> NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= >> 0 NMtDT0= 0 >> Petite list used in FoFCou. >> Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. >> 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. >> SCF Done: E(RB3LYP) = -1451.86993099 A.U. after 20 cycles >> NFock= 20 Conv=0.21D-08 -V/T= 2.0019 >> Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 >> NMat=1 NMatS=1 NMatT=0. >> ***** Axes restored to original set ***** >> ------------------------------------------------------------------- >> Center Atomic Forces (Hartrees/Bohr) >> Number Number X Y Z >> ------------------------------------------------------------------- >> 1 26 -0.010173453 0.000922091 0.000000000 >> 2 8 0.011409240 0.005539559 0.000000000 >> 3 6 0.011036141 0.003010680 0.000000000 >> 4 8 -0.012271929 -0.009472330 -0.000000000 >> ------------------------------------------------------------------- >> Cartesian Forces: Max 0.012271929 RMS 0.007282357 >> >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> Berny optimization. >> Using GEDIIS/GDIIS optimizer. >> FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. >> Internal Forces: Max 0.015252918 RMS 0.008296351 >> Search for a local minimum. >> Step number 4 out of a maximum of 20 >> All quantities printed in internal units (Hartrees-Bohrs-Radians) >> Mixed Optimization -- RFO/linear search >> Update second derivatives using D2CorX and points 1 2 3 4 >> DE= -2.13D-03 DEPred=-1.69D-03 R= 1.26D+00 >> TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.4270D+00 5.4884D-01 >> Trust test= 1.26D+00 RLast= 1.83D-01 DXMaxT set to 8.49D-01 >> The second derivative matrix: >> R1 R2 R3 A1 A2 >> R1 0.13140 >> R2 -0.02952 0.99443 >> R3 -0.23876 0.34060 1.90547 >> A1 0.05061 -0.06539 -0.04074 0.26467 >> A2 0.04857 -0.06039 -0.02384 0.01003 0.05698 >> A3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 >> A3 >> A3 0.05456 >> ITU= 1 1 1 0 >> Use linear search instead of GDIIS. >> Eigenvalues --- 0.02325 0.05456 0.11590 0.27228 0.89025 >> Eigenvalues --- 2.05128 >> RFO step: Lambda=-1.20946373D-02 EMin= 2.32527414D-02 >> Quartic linear search produced a step of 2.00000. >> Iteration 1 RMS(Cart)= 0.15753061 RMS(Int)= 0.20973352 >> Iteration 2 RMS(Cart)= 0.13523802 RMS(Int)= 0.11137030 >> Iteration 3 RMS(Cart)= 0.13302814 RMS(Int)= 0.03128275 >> Iteration 4 RMS(Cart)= 0.05140568 RMS(Int)= 0.00161966 >> Iteration 5 RMS(Cart)= 0.00130705 RMS(Int)= 0.00000029 >> Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 >> ClnCor: largest displacement from symmetrization is 2.64D-09 for atom >> 1. >> Variable Old X -DE/DX Delta X Delta X Delta X New X >> (Linear) (Quad) (Total) >> R1 3.86570 0.01021 0.07552 0.32854 0.40406 4.26977 >> R2 2.30074 -0.00610 0.01743 -0.06888 -0.05145 2.24928 >> R3 2.24192 -0.01525 0.02133 0.02114 0.04247 2.28440 >> A1 2.06839 -0.00058 -0.05020 -0.01718 -0.06738 2.00101 >> A2 3.30370 -0.00621 -0.35341 -0.30291 -0.65631 2.64738 >> A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 >> Item Value Threshold Converged? >> Maximum Force 0.015253 0.000450 NO >> RMS Force 0.008296 0.000300 NO >> Maximum Displacement 0.693437 0.001800 NO >> RMS Displacement 0.448339 0.001200 NO >> Predicted change in Energy=-8.001698D-04 >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> >> Input orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 2.579834 8.473124 5.000000 >> 2 8 0 4.778043 7.950580 5.000000 >> 3 6 0 5.511192 8.888255 5.000000 >> 4 8 0 5.714973 10.079806 5.000000 >> --------------------------------------------------------------------- >> Distance matrix (angstroms): >> 1 2 3 4 >> 1 Fe 0.000000 >> 2 O 2.259464 0.000000 >> 3 C 2.960607 1.190270 0.000000 >> 4 O 3.522857 2.326251 1.208851 0.000000 >> Stoichiometry CFeO2 >> Framework group CS[SG(CFeO2)] >> Deg. of freedom 5 >> Full point group CS NOp 2 >> Largest Abelian subgroup CS NOp 2 >> Largest concise Abelian subgroup C1 NOp 1 >> Standard orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 -0.966237 -0.834438 0.000000 >> 2 8 0 0.000000 1.208003 0.000000 >> 3 6 0 1.190189 1.194115 0.000000 >> 4 8 0 2.247629 0.608333 0.000000 >> --------------------------------------------------------------------- >> Rotational constants (GHZ): 18.2901624 2.4360723 >> 2.1497469 >> Standard basis: 6-31G (6D, 7F) >> There are 42 symmetry adapted cartesian basis functions of A' >> symmetry. >> There are 14 symmetry adapted cartesian basis functions of A" >> symmetry. >> There are 42 symmetry adapted basis functions of A' symmetry. >> There are 14 symmetry adapted basis functions of A" symmetry. >> 56 basis functions, 160 primitive gaussians, 56 cartesian basis >> functions >> 24 alpha electrons 24 beta electrons >> nuclear repulsion energy 164.7531395730 Hartrees. >> NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 >> NAOKFM=F Big=F >> Integral buffers will be 131072 words long. >> Raffenetti 2 integral format. >> Two-electron integral symmetry is turned on. >> One-electron integrals computed using PRISM. >> NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 >> NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 >> Initial guess from the checkpoint file: "step_000_DFT.chk" >> B after Tr= -0.000000 0.000000 0.000000 >> Rot= 0.999818 -0.000000 -0.000000 0.019085 Ang= 2.19 >> deg. >> Initial guess orbital symmetries: >> Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') >> (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") >> (A') (A') (A") (A') >> Virtual (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') >> ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= >> 5 AccDes= 0.00D+00 >> Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for >> initial guess. >> HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F >> ITyADJ=14 >> ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 >> FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 >> NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T >> wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 >> NGrid= 0 >> NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= >> 0 NMtDT0= 0 >> Petite list used in FoFCou. >> Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. >> 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. >> SCF Done: E(RB3LYP) = -1451.86781785 A.U. after 29 cycles >> NFock= 29 Conv=0.68D-08 -V/T= 2.0019 >> Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 >> NMat=1 NMatS=1 NMatT=0. >> ***** Axes restored to original set ***** >> ------------------------------------------------------------------- >> Center Atomic Forces (Hartrees/Bohr) >> Number Number X Y Z >> ------------------------------------------------------------------- >> 1 26 -0.000106178 -0.001199482 0.000000000 >> 2 8 -0.022429963 -0.045931231 0.000000000 >> 3 6 0.012626790 0.068317076 -0.000000000 >> 4 8 0.009909351 -0.021186363 -0.000000000 >> ------------------------------------------------------------------- >> Cartesian Forces: Max 0.068317076 RMS 0.025800431 >> >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> Berny optimization. >> Using GEDIIS/GDIIS optimizer. >> FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. >> Internal Forces: Max 0.051010880 RMS 0.025578300 >> Search for a local minimum. >> Step number 5 out of a maximum of 20 >> All quantities printed in internal units (Hartrees-Bohrs-Radians) >> Mixed Optimization -- RFO/linear search >> Update second derivatives using D2CorX and points 1 2 3 5 >> 4 >> DE= 2.11D-03 DEPred=-8.00D-04 R=-2.64D+00 >> Trust test=-2.64D+00 RLast= 7.77D-01 DXMaxT set to 4.24D-01 >> The second derivative matrix: >> R1 R2 R3 A1 A2 >> R1 0.11669 >> R2 -0.02838 1.07683 >> R3 -0.21577 0.34457 2.09097 >> A1 0.05177 -0.05911 -0.07704 0.26881 >> A2 0.03897 0.01349 -0.02266 0.01257 0.07606 >> A3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 >> A3 >> A3 0.05456 >> ITU= -1 1 1 1 0 >> Use linear search instead of GDIIS. >> Eigenvalues --- 0.04560 0.05456 0.11036 0.27536 0.97425 >> Eigenvalues --- 2.22379 >> RFO step: Lambda=-1.61754693D-03 EMin= 4.55975139D-02 >> Quartic linear search produced a step of -0.47194. >> Iteration 1 RMS(Cart)= 0.15811510 RMS(Int)= 0.04467587 >> Iteration 2 RMS(Cart)= 0.06373588 RMS(Int)= 0.00306302 >> Iteration 3 RMS(Cart)= 0.00300025 RMS(Int)= 0.00000161 >> Iteration 4 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000000 >> Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 >> ClnCor: largest displacement from symmetrization is 1.80D-09 for atom >> 3. >> Variable Old X -DE/DX Delta X Delta X Delta X New X >> (Linear) (Quad) (Total) >> R1 4.26977 -0.00018 -0.19069 0.09796 -0.09273 4.17703 >> R2 2.24928 0.05101 0.02428 0.02456 0.04884 2.29813 >> R3 2.28440 -0.01921 -0.02005 -0.00232 -0.02237 2.26203 >> A1 2.00101 0.00510 0.03180 -0.00841 0.02339 2.02439 >> A2 2.64738 0.03047 0.30974 -0.00753 0.30221 2.94959 >> A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 >> Item Value Threshold Converged? >> Maximum Force 0.051011 0.000450 NO >> RMS Force 0.025578 0.000300 NO >> Maximum Displacement 0.378753 0.001800 NO >> RMS Displacement 0.217004 0.001200 NO >> Predicted change in Energy=-5.780911D-03 >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> >> Input orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 2.534212 8.352795 5.000000 >> 2 8 0 4.714518 7.989350 5.000000 >> 3 6 0 5.419911 8.979987 5.000000 >> 4 8 0 5.915400 10.069634 5.000000 >> --------------------------------------------------------------------- >> Distance matrix (angstroms): >> 1 2 3 4 >> 1 Fe 0.000000 >> 2 O 2.210391 0.000000 >> 3 C 2.953071 1.216117 0.000000 >> 4 O 3.792093 2.402020 1.197013 0.000000 >> Stoichiometry CFeO2 >> Framework group CS[SG(CFeO2)] >> Deg. of freedom 5 >> Full point group CS NOp 2 >> Largest Abelian subgroup CS NOp 2 >> Largest concise Abelian subgroup C1 NOp 1 >> Standard orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 -1.014471 -0.849253 0.000000 >> 2 8 0 0.000000 1.114590 -0.000000 >> 3 6 0 1.215789 1.086353 -0.000000 >> 4 8 0 2.385187 0.830717 0.000000 >> --------------------------------------------------------------------- >> Rotational constants (GHZ): 23.0469831 2.2019757 >> 2.0099402 >> Standard basis: 6-31G (6D, 7F) >> There are 42 symmetry adapted cartesian basis functions of A' >> symmetry. >> There are 14 symmetry adapted cartesian basis functions of A" >> symmetry. >> There are 42 symmetry adapted basis functions of A' symmetry. >> There are 14 symmetry adapted basis functions of A" symmetry. >> 56 basis functions, 160 primitive gaussians, 56 cartesian basis >> functions >> 24 alpha electrons 24 beta electrons >> nuclear repulsion energy 162.9824772784 Hartrees. >> NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 >> NAOKFM=F Big=F >> Integral buffers will be 131072 words long. >> Raffenetti 2 integral format. >> Two-electron integral symmetry is turned on. >> One-electron integrals computed using PRISM. >> NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 >> NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 >> Lowest energy guess from the checkpoint file: "step_000_DFT.chk" >> B after Tr= 0.000000 -0.000000 -0.000000 >> Rot= 0.999926 0.000000 0.000000 0.012166 Ang= 1.39 >> deg. >> B after Tr= 0.000000 -0.000000 0.000000 >> Rot= 0.999974 0.000000 0.000000 -0.007207 Ang= -0.83 >> deg. >> Initial guess orbital symmetries: >> Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') >> (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') >> (A') (A') (A") (A') >> Virtual (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") >> Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. >> 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. >> An orbital has undefined symmetry, so N**3 symmetry is turned off. >> SCF Done: E(RB3LYP) = -1451.87361189 A.U. after 18 cycles >> NFock= 18 Conv=0.21D-08 -V/T= 2.0020 >> Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 >> NMat=1 NMatS=1 NMatT=0. >> ***** Axes restored to original set ***** >> ------------------------------------------------------------------- >> Center Atomic Forces (Hartrees/Bohr) >> Number Number X Y Z >> ------------------------------------------------------------------- >> 1 26 -0.006762521 -0.001014838 0.000000000 >> 2 8 0.011220750 0.011788104 0.000000000 >> 3 6 0.004974942 0.013029182 0.000000000 >> 4 8 -0.009433172 -0.023802448 -0.000000000 >> ------------------------------------------------------------------- >> Cartesian Forces: Max 0.023802448 RMS 0.009839026 >> >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> Berny optimization. >> Using GEDIIS/GDIIS optimizer. >> FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. >> Internal Forces: Max 0.025570291 RMS 0.012326163 >> Search for a local minimum. >> Step number 6 out of a maximum of 20 >> All quantities printed in internal units (Hartrees-Bohrs-Radians) >> Mixed Optimization -- RFO/linear search >> Update second derivatives using D2CorX and points 5 4 6 >> DE= -3.68D-03 DEPred=-5.78D-03 R= 6.37D-01 >> TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 7.1352D-01 1.4219D+00 >> Trust test= 6.37D-01 RLast= 4.74D-01 DXMaxT set to 7.14D-01 >> The second derivative matrix: >> R1 R2 R3 A1 A2 >> R1 0.07892 >> R2 -0.04213 1.06304 >> R3 -0.14729 0.43165 2.00869 >> A1 0.03635 -0.10299 -0.07973 0.28443 >> A2 0.04635 -0.02243 -0.03787 0.01948 0.06194 >> A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 >> A3 >> A3 0.05456 >> ITU= 1 -1 1 1 1 0 >> Use linear search instead of GDIIS. >> Eigenvalues --- 0.02068 0.05456 0.10139 0.27689 0.90307 >> Eigenvalues --- 2.19500 >> RFO step: Lambda=-7.63600493D-04 EMin= 2.06752381D-02 >> Quartic linear search produced a step of 0.01078. >> Iteration 1 RMS(Cart)= 0.02970283 RMS(Int)= 0.00010846 >> Iteration 2 RMS(Cart)= 0.00018717 RMS(Int)= 0.00000001 >> Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 >> ClnCor: largest displacement from symmetrization is 6.39D-13 for atom >> 3. >> Variable Old X -DE/DX Delta X Delta X Delta X New X >> (Linear) (Quad) (Total) >> R1 4.17703 0.00650 0.00335 0.05881 0.06216 4.23919 >> R2 2.29813 -0.01136 -0.00003 -0.00366 -0.00369 2.29444 >> R3 2.26203 -0.02557 0.00022 -0.00697 -0.00675 2.25528 >> A1 2.02439 0.00885 -0.00047 0.02112 0.02064 2.04504 >> A2 2.94959 0.00285 -0.00382 -0.00633 -0.01014 2.93945 >> A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 >> Item Value Threshold Converged? >> Maximum Force 0.025570 0.000450 NO >> RMS Force 0.012326 0.000300 NO >> Maximum Displacement 0.057690 0.001800 NO >> RMS Displacement 0.029816 0.001200 NO >> Predicted change in Energy=-3.920710D-04 >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> >> Input orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 2.503684 8.341721 5.000000 >> 2 8 0 4.720653 7.999117 5.000000 >> 3 6 0 5.433581 8.981934 5.000000 >> 4 8 0 5.926124 10.068995 5.000000 >> --------------------------------------------------------------------- >> Distance matrix (angstroms): >> 1 2 3 4 >> 1 Fe 0.000000 >> 2 O 2.243285 0.000000 >> 3 C 2.999028 1.214164 0.000000 >> 4 O 3.833611 2.395319 1.193441 0.000000 >> Stoichiometry CFeO2 >> Framework group CS[SG(CFeO2)] >> Deg. of freedom 5 >> Full point group CS NOp 2 >> Largest Abelian subgroup CS NOp 2 >> Largest concise Abelian subgroup C1 NOp 1 >> Standard orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 -1.013891 -0.880127 -0.000000 >> 2 8 0 0.000000 1.120961 -0.000000 >> 3 6 0 1.214147 1.127363 0.000000 >> 4 8 0 2.384536 0.893928 0.000000 >> --------------------------------------------------------------------- >> Rotational constants (GHZ): 23.3483867 2.1444291 >> 1.9640420 >> Standard basis: 6-31G (6D, 7F) >> There are 42 symmetry adapted cartesian basis functions of A' >> symmetry. >> There are 14 symmetry adapted cartesian basis functions of A" >> symmetry. >> There are 42 symmetry adapted basis functions of A' symmetry. >> There are 14 symmetry adapted basis functions of A" symmetry. >> 56 basis functions, 160 primitive gaussians, 56 cartesian basis >> functions >> 24 alpha electrons 24 beta electrons >> nuclear repulsion energy 161.6461473076 Hartrees. >> NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 >> NAOKFM=F Big=F >> Integral buffers will be 131072 words long. >> Raffenetti 2 integral format. >> Two-electron integral symmetry is turned on. >> One-electron integrals computed using PRISM. >> NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 >> NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 >> Initial guess from the checkpoint file: "step_000_DFT.chk" >> B after Tr= -0.000000 0.000000 -0.000000 >> Rot= 0.999955 0.000000 0.000000 -0.009478 Ang= -1.09 >> deg. >> Initial guess orbital symmetries: >> Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') >> (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") >> (A') (A') (A") (A') >> Virtual (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') >> ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= >> 5 AccDes= 0.00D+00 >> Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for >> initial guess. >> HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F >> ITyADJ=14 >> ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 >> FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 >> NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T >> wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 >> NGrid= 0 >> NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= >> 0 NMtDT0= 0 >> Petite list used in FoFCou. >> Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. >> 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. >> SCF Done: E(RB3LYP) = -1451.87429043 A.U. after 17 cycles >> NFock= 17 Conv=0.26D-08 -V/T= 2.0020 >> Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 >> NMat=1 NMatS=1 NMatT=0. >> ***** Axes restored to original set ***** >> ------------------------------------------------------------------- >> Center Atomic Forces (Hartrees/Bohr) >> Number Number X Y Z >> ------------------------------------------------------------------- >> 1 26 -0.005278832 -0.001002632 0.000000000 >> 2 8 0.010131641 0.009759476 0.000000000 >> 3 6 0.000804496 0.008975450 0.000000000 >> 4 8 -0.005657306 -0.017732294 -0.000000000 >> ------------------------------------------------------------------- >> Cartesian Forces: Max 0.017732294 RMS 0.007384748 >> >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> Berny optimization. >> Using GEDIIS/GDIIS optimizer. >> FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. >> Internal Forces: Max 0.018484645 RMS 0.009558264 >> Search for a local minimum. >> Step number 7 out of a maximum of 20 >> All quantities printed in internal units (Hartrees-Bohrs-Radians) >> Mixed Optimization -- RFO/linear search >> Update second derivatives using D2CorX and points 5 4 6 7 >> DE= -6.79D-04 DEPred=-3.92D-04 R= 1.73D+00 >> TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 1.2000D+00 2.0017D-01 >> Trust test= 1.73D+00 RLast= 6.67D-02 DXMaxT set to 7.14D-01 >> The second derivative matrix: >> R1 R2 R3 A1 A2 >> R1 0.03412 >> R2 0.01695 0.68290 >> R3 0.00606 0.07558 1.40939 >> A1 -0.02715 0.02674 0.17851 0.19217 >> A2 0.00174 -0.00012 0.13342 -0.02294 0.07443 >> A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 >> A3 >> A3 0.05456 >> ITU= 1 1 -1 1 1 1 0 >> Use linear search instead of GDIIS. >> Eigenvalues --- 0.02621 0.05044 0.05456 0.18532 0.67598 >> Eigenvalues --- 1.45507 >> RFO step: Lambda=-2.40776496D-03 EMin= 2.62092646D-02 >> Quartic linear search produced a step of 2.00000. >> Iteration 1 RMS(Cart)= 0.22169776 RMS(Int)= 0.01828870 >> Iteration 2 RMS(Cart)= 0.01788500 RMS(Int)= 0.00011308 >> Iteration 3 RMS(Cart)= 0.00017225 RMS(Int)= 0.00000001 >> Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 >> ClnCor: largest displacement from symmetrization is 3.46D-09 for atom >> 3. >> Variable Old X -DE/DX Delta X Delta X Delta X New X >> (Linear) (Quad) (Total) >> R1 4.23919 0.00506 0.12432 0.04181 0.16613 4.40533 >> R2 2.29444 -0.00994 -0.00738 -0.01079 -0.01817 2.27627 >> R3 2.25528 -0.01848 -0.01350 -0.03180 -0.04531 2.20997 >> A1 2.04504 0.00764 0.04129 0.08208 0.12336 2.16840 >> A2 2.93945 0.00487 -0.02028 0.20096 0.18068 3.12013 >> A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 >> Item Value Threshold Converged? >> Maximum Force 0.018485 0.000450 NO >> RMS Force 0.009558 0.000300 NO >> Maximum Displacement 0.327091 0.001800 NO >> RMS Displacement 0.228521 0.001200 NO >> Predicted change in Energy=-2.174380D-03 >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> >> Input orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 2.368510 8.205953 5.000000 >> 2 8 0 4.697382 8.101841 5.000000 >> 3 6 0 5.418936 9.066363 5.000000 >> 4 8 0 6.099214 10.017610 5.000000 >> --------------------------------------------------------------------- >> Distance matrix (angstroms): >> 1 2 3 4 >> 1 Fe 0.000000 >> 2 O 2.331198 0.000000 >> 3 C 3.169448 1.204551 0.000000 >> 4 O 4.147318 2.373879 1.169465 0.000000 >> Stoichiometry CFeO2 >> Framework group CS[SG(CFeO2)] >> Deg. of freedom 5 >> Full point group CS NOp 2 >> Largest Abelian subgroup CS NOp 2 >> Largest concise Abelian subgroup C1 NOp 1 >> Standard orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 -0.997386 -1.046195 -0.000000 >> 2 8 0 0.000000 1.060866 0.000000 >> 3 6 0 1.190017 1.247420 0.000000 >> 4 8 0 2.348993 1.403703 0.000000 >> --------------------------------------------------------------------- >> Rotational constants (GHZ): 33.0882712 1.8397115 >> 1.7428111 >> Standard basis: 6-31G (6D, 7F) >> There are 42 symmetry adapted cartesian basis functions of A' >> symmetry. >> There are 14 symmetry adapted cartesian basis functions of A" >> symmetry. >> There are 42 symmetry adapted basis functions of A' symmetry. >> There are 14 symmetry adapted basis functions of A" symmetry. >> 56 basis functions, 160 primitive gaussians, 56 cartesian basis >> functions >> 24 alpha electrons 24 beta electrons >> nuclear repulsion energy 156.8749464765 Hartrees. >> NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 >> NAOKFM=F Big=F >> Integral buffers will be 131072 words long. >> Raffenetti 2 integral format. >> Two-electron integral symmetry is turned on. >> One-electron integrals computed using PRISM. >> NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 >> NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 >> Initial guess from the checkpoint file: "step_000_DFT.chk" >> B after Tr= 0.000000 -0.000000 0.000000 >> Rot= 0.998225 0.000000 0.000000 -0.059559 Ang= -6.83 >> deg. >> Initial guess orbital symmetries: >> Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') >> (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") >> (A') (A') (A") (A') >> Virtual (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') >> ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= >> 5 AccDes= 0.00D+00 >> Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for >> initial guess. >> HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F >> ITyADJ=14 >> ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 >> FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 >> NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T >> wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 >> NGrid= 0 >> NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= >> 0 NMtDT0= 0 >> Petite list used in FoFCou. >> Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. >> 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. >> SCF Done: E(RB3LYP) = -1451.87602382 A.U. after 22 cycles >> NFock= 22 Conv=0.37D-08 -V/T= 2.0019 >> Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 >> NMat=1 NMatS=1 NMatT=0. >> ***** Axes restored to original set ***** >> ------------------------------------------------------------------- >> Center Atomic Forces (Hartrees/Bohr) >> Number Number X Y Z >> ------------------------------------------------------------------- >> 1 26 -0.003851077 -0.000715079 0.000000000 >> 2 8 0.004238042 0.007739270 0.000000000 >> 3 6 -0.011114390 -0.025897542 0.000000000 >> 4 8 0.010727425 0.018873352 -0.000000000 >> ------------------------------------------------------------------- >> Cartesian Forces: Max 0.025897542 RMS 0.010640696 >> >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> Berny optimization. >> Using GEDIIS/GDIIS optimizer. >> FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. >> Internal Forces: Max 0.021591506 RMS 0.009617902 >> Search for a local minimum. >> Step number 8 out of a maximum of 20 >> All quantities printed in internal units (Hartrees-Bohrs-Radians) >> Mixed Optimization -- RFO/linear search >> Update second derivatives using D2CorX and points 5 4 6 7 >> 8 >> DE= -1.73D-03 DEPred=-2.17D-03 R= 7.97D-01 >> TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 1.2000D+00 8.3702D-01 >> Trust test= 7.97D-01 RLast= 2.79D-01 DXMaxT set to 8.37D-01 >> The second derivative matrix: >> R1 R2 R3 A1 A2 >> R1 0.02499 >> R2 0.02838 0.76975 >> R3 0.01936 -0.02384 1.62395 >> A1 -0.03853 0.02306 0.21921 0.19528 >> A2 0.01794 0.00701 0.01554 -0.01990 0.05621 >> A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 >> A3 >> A3 0.05456 >> ITU= 1 1 1 -1 1 1 1 >> Use linear search instead of GDIIS. >> Eigenvalues --- 0.00923 0.05320 0.05456 0.17878 0.77147 >> Eigenvalues --- 1.65748 >> RFO step: Lambda=-2.80845870D-03 EMin= 9.23414545D-03 >> Quartic linear search produced a step of -0.11821. >> Iteration 1 RMS(Cart)= 0.10197437 RMS(Int)= 0.08184751 >> Iteration 2 RMS(Cart)= 0.06677561 RMS(Int)= 0.00015179 >> Iteration 3 RMS(Cart)= 0.00033214 RMS(Int)= 0.00000004 >> Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 >> ClnCor: largest displacement from symmetrization is 3.97D-15 for atom >> 4. >> Variable Old X -DE/DX Delta X Delta X Delta X New X >> (Linear) (Quad) (Total) >> R1 4.40533 0.00382 -0.01964 0.41990 0.40026 4.80558 >> R2 2.27627 -0.00586 0.00215 -0.02557 -0.02342 2.25285 >> R3 2.20997 0.02159 0.00536 -0.00725 -0.00190 2.20807 >> A1 2.16840 0.00390 -0.01458 0.10091 0.08633 2.25473 >> A2 3.12013 -0.00498 -0.02136 -0.14762 -0.16898 2.95115 >> A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 >> Item Value Threshold Converged? >> Maximum Force 0.021592 0.000450 NO >> RMS Force 0.009618 0.000300 NO >> Maximum Displacement 0.301262 0.001800 NO >> RMS Displacement 0.159710 0.001200 NO >> Predicted change in Energy=-1.641297D-03 >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> >> Input orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 2.209089 8.180011 5.000000 >> 2 8 0 4.751527 8.126275 5.000000 >> 3 6 0 5.524147 9.034181 5.000000 >> 4 8 0 6.099278 10.051299 5.000000 >> --------------------------------------------------------------------- >> Distance matrix (angstroms): >> 1 2 3 4 >> 1 Fe 0.000000 >> 2 O 2.543006 0.000000 >> 3 C 3.423334 1.192156 0.000000 >> 4 O 4.316861 2.349926 1.168462 0.000000 >> Stoichiometry CFeO2 >> Framework group CS[SG(CFeO2)] >> Deg. of freedom 5 >> Full point group CS NOp 2 >> Largest Abelian subgroup CS NOp 2 >> Largest concise Abelian subgroup C1 NOp 1 >> Standard orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 -0.972541 -1.196519 -0.000000 >> 2 8 0 0.000000 1.153171 0.000000 >> 3 6 0 1.141863 1.495787 0.000000 >> 4 8 0 2.304363 1.613674 0.000000 >> --------------------------------------------------------------------- >> Rotational constants (GHZ): 30.8680433 1.6483805 >> 1.5648178 >> Standard basis: 6-31G (6D, 7F) >> There are 42 symmetry adapted cartesian basis functions of A' >> symmetry. >> There are 14 symmetry adapted cartesian basis functions of A" >> symmetry. >> There are 42 symmetry adapted basis functions of A' symmetry. >> There are 14 symmetry adapted basis functions of A" symmetry. >> 56 basis functions, 160 primitive gaussians, 56 cartesian basis >> functions >> 24 alpha electrons 24 beta electrons >> nuclear repulsion energy 150.3516610546 Hartrees. >> NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 >> NAOKFM=F Big=F >> Integral buffers will be 131072 words long. >> Raffenetti 2 integral format. >> Two-electron integral symmetry is turned on. >> One-electron integrals computed using PRISM. >> NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 >> NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 >> Initial guess from the checkpoint file: "step_000_DFT.chk" >> B after Tr= 0.000000 0.000000 -0.000000 >> Rot= 0.999296 0.000000 0.000000 -0.037523 Ang= -4.30 >> deg. >> Initial guess orbital symmetries: >> Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') >> (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") >> (A') (A') (A") (A') >> Virtual (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') >> ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= >> 5 AccDes= 0.00D+00 >> Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for >> initial guess. >> HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F >> ITyADJ=14 >> ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 >> FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 >> NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T >> wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 >> NGrid= 0 >> NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= >> 0 NMtDT0= 0 >> Petite list used in FoFCou. >> Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. >> 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. >> SCF Done: E(RB3LYP) = -1451.87603168 A.U. after 24 cycles >> NFock= 24 Conv=0.15D-08 -V/T= 2.0019 >> Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 >> NMat=1 NMatS=1 NMatT=0. >> ***** Axes restored to original set ***** >> ------------------------------------------------------------------- >> Center Atomic Forces (Hartrees/Bohr) >> Number Number X Y Z >> ------------------------------------------------------------------- >> 1 26 -0.000166064 -0.000329281 -0.000000000 >> 2 8 -0.002800180 -0.013425669 0.000000000 >> 3 6 -0.019899502 -0.011378783 0.000000000 >> 4 8 0.022865747 0.025133733 -0.000000000 >> ------------------------------------------------------------------- >> Cartesian Forces: Max 0.025133733 RMS 0.012477444 >> >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> Berny optimization. >> Using GEDIIS/GDIIS optimizer. >> FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. >> Internal Forces: Max 0.033134375 RMS 0.015972393 >> Search for a local minimum. >> Step number 9 out of a maximum of 20 >> All quantities printed in internal units (Hartrees-Bohrs-Radians) >> Mixed Optimization -- RFO/linear search >> Update second derivatives using D2CorX and points 8 9 >> DE= -7.86D-06 DEPred=-1.64D-03 R= 4.79D-03 >> Trust test= 4.79D-03 RLast= 4.44D-01 DXMaxT set to 4.19D-01 >> The second derivative matrix: >> R1 R2 R3 A1 A2 >> R1 0.02358 >> R2 0.02417 0.81301 >> R3 -0.01528 0.06675 1.44726 >> A1 -0.04196 0.02548 0.17898 0.18981 >> A2 0.00958 0.06486 0.09808 -0.02143 0.12950 >> A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 >> A3 >> A3 0.05456 >> ITU= -1 1 1 1 -1 1 1 >> Use linear search instead of GDIIS. >> Eigenvalues --- 0.01202 0.05456 0.09959 0.19320 0.81119 >> Eigenvalues --- 1.48717 >> RFO step: Lambda=-1.02751126D-03 EMin= 1.20161427D-02 >> Quartic linear search produced a step of -0.49108. >> Iteration 1 RMS(Cart)= 0.07191963 RMS(Int)= 0.00415878 >> Iteration 2 RMS(Cart)= 0.00363323 RMS(Int)= 0.00000226 >> Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000 >> Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 >> ClnCor: largest displacement from symmetrization is 3.37D-11 for atom >> 3. >> Variable Old X -DE/DX Delta X Delta X Delta X New X >> (Linear) (Quad) (Total) >> R1 4.80558 0.00016 -0.19656 0.16388 -0.03267 4.77291 >> R2 2.25285 0.01240 0.01150 -0.00572 0.00578 2.25863 >> R3 2.20807 0.03313 0.00093 0.01347 0.01440 2.22248 >> A1 2.25473 0.00162 -0.04240 0.04251 0.00012 2.25485 >> A2 2.95115 0.01663 0.08298 0.03291 0.11589 3.06704 >> A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 >> Item Value Threshold Converged? >> Maximum Force 0.033134 0.000450 NO >> RMS Force 0.015972 0.000300 NO >> Maximum Displacement 0.117573 0.001800 NO >> RMS Displacement 0.071866 0.001200 NO >> Predicted change in Energy=-1.245542D-03 >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> >> Input orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 2.204892 8.146713 5.000000 >> 2 8 0 4.730606 8.143603 5.000000 >> 3 6 0 5.487049 9.068984 5.000000 >> 4 8 0 6.161495 10.032467 5.000000 >> --------------------------------------------------------------------- >> Distance matrix (angstroms): >> 1 2 3 4 >> 1 Fe 0.000000 >> 2 O 2.525716 0.000000 >> 3 C 3.409273 1.195214 0.000000 >> 4 O 4.383010 2.369652 1.176085 0.000000 >> Stoichiometry CFeO2 >> Framework group CS[SG(CFeO2)] >> Deg. of freedom 5 >> Full point group CS NOp 2 >> Largest Abelian subgroup CS NOp 2 >> Largest concise Abelian subgroup C1 NOp 1 >> Standard orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 -0.970273 -1.210254 0.000000 >> 2 8 0 0.000000 1.121657 -0.000000 >> 3 6 0 1.145389 1.463154 -0.000000 >> 4 8 0 2.294345 1.714305 0.000000 >> --------------------------------------------------------------------- >> Rotational constants (GHZ): 34.7215963 1.6176394 >> 1.5456302 >> Standard basis: 6-31G (6D, 7F) >> There are 42 symmetry adapted cartesian basis functions of A' >> symmetry. >> There are 14 symmetry adapted cartesian basis functions of A" >> symmetry. >> There are 42 symmetry adapted basis functions of A' symmetry. >> There are 14 symmetry adapted basis functions of A" symmetry. >> 56 basis functions, 160 primitive gaussians, 56 cartesian basis >> functions >> 24 alpha electrons 24 beta electrons >> nuclear repulsion energy 150.0472248426 Hartrees. >> NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 >> NAOKFM=F Big=F >> Integral buffers will be 131072 words long. >> Raffenetti 2 integral format. >> Two-electron integral symmetry is turned on. >> One-electron integrals computed using PRISM. >> NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 >> NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 >> Initial guess from the checkpoint file: "step_000_DFT.chk" >> B after Tr= -0.000000 0.000000 0.000000 >> Rot= 0.999977 -0.000000 -0.000000 -0.006797 Ang= -0.78 >> deg. >> Initial guess orbital symmetries: >> Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') >> (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") >> (A') (A') (A") (A') >> Virtual (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') >> ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= >> 5 AccDes= 0.00D+00 >> Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for >> initial guess. >> HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F >> ITyADJ=14 >> ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 >> FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 >> NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T >> wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 >> NGrid= 0 >> NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= >> 0 NMtDT0= 0 >> Petite list used in FoFCou. >> Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. >> 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. >> SCF Done: E(RB3LYP) = -1451.87748801 A.U. after 22 cycles >> NFock= 22 Conv=0.34D-08 -V/T= 2.0020 >> Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 >> NMat=1 NMatS=1 NMatT=0. >> ***** Axes restored to original set ***** >> ------------------------------------------------------------------- >> Center Atomic Forces (Hartrees/Bohr) >> Number Number X Y Z >> ------------------------------------------------------------------- >> 1 26 -0.001245199 -0.000452148 -0.000000000 >> 2 8 -0.000402016 -0.001845350 0.000000000 >> 3 6 -0.007506517 -0.008743637 0.000000000 >> 4 8 0.009153732 0.011041135 -0.000000000 >> ------------------------------------------------------------------- >> Cartesian Forces: Max 0.011041135 RMS 0.005352712 >> >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> Berny optimization. >> Using GEDIIS/GDIIS optimizer. >> FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. >> Internal Forces: Max 0.014295234 RMS 0.006128079 >> Search for a local minimum. >> Step number 10 out of a maximum of 20 >> All quantities printed in internal units (Hartrees-Bohrs-Radians) >> Mixed Optimization -- RFO/linear search >> Update second derivatives using D2CorX and points 7 8 9 10 >> DE= -1.46D-03 DEPred=-1.25D-03 R= 1.17D+00 >> TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 7.0385D-01 3.6420D-01 >> Trust test= 1.17D+00 RLast= 1.21D-01 DXMaxT set to 4.19D-01 >> The second derivative matrix: >> R1 R2 R3 A1 A2 >> R1 0.02116 >> R2 0.01860 0.80098 >> R3 -0.04207 0.00121 1.18423 >> A1 -0.04617 0.01742 0.13460 0.18267 >> A2 0.00094 0.04778 0.00331 -0.03562 0.11863 >> A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 >> A3 >> A3 0.05456 >> ITU= 1 -1 1 1 1 -1 1 >> Use linear search instead of GDIIS. >> Eigenvalues --- 0.00733 0.05456 0.09959 0.19176 0.80503 >> Eigenvalues --- 1.20395 >> RFO step: Lambda=-5.68618921D-04 EMin= 7.32934880D-03 >> Quartic linear search produced a step of 0.26195. >> Iteration 1 RMS(Cart)= 0.12595822 RMS(Int)= 0.01150147 >> Iteration 2 RMS(Cart)= 0.01077219 RMS(Int)= 0.00000729 >> Iteration 3 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 >> Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 >> ClnCor: largest displacement from symmetrization is 6.19D-11 for atom >> 3. >> Variable Old X -DE/DX Delta X Delta X Delta X New X >> (Linear) (Quad) (Total) >> R1 4.77291 0.00124 -0.00856 0.23702 0.22846 5.00137 >> R2 2.25863 0.00282 0.00151 -0.00753 -0.00602 2.25261 >> R3 2.22248 0.01430 0.00377 0.00837 0.01214 2.23462 >> A1 2.25485 0.00218 0.00003 0.06996 0.06999 2.32484 >> A2 3.06704 0.00259 0.03036 0.01527 0.04563 3.11267 >> A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 >> Item Value Threshold Converged? >> Maximum Force 0.014295 0.000450 NO >> RMS Force 0.006128 0.000300 NO >> Maximum Displacement 0.217577 0.001800 NO >> RMS Displacement 0.135852 0.001200 NO >> Predicted change in Energy=-3.753860D-04 >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> >> Input orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 2.089755 8.074196 5.000000 >> 2 8 0 4.733580 8.195565 5.000000 >> 3 6 0 5.508926 9.100977 5.000000 >> 4 8 0 6.251781 10.021028 5.000000 >> --------------------------------------------------------------------- >> Distance matrix (angstroms): >> 1 2 3 4 >> 1 Fe 0.000000 >> 2 O 2.646610 0.000000 >> 3 C 3.570015 1.192029 0.000000 >> 4 O 4.594847 2.374289 1.182508 0.000000 >> Stoichiometry CFeO2 >> Framework group CS[SG(CFeO2)] >> Deg. of freedom 5 >> Full point group CS NOp 2 >> Largest Abelian subgroup CS NOp 2 >> Largest concise Abelian subgroup C1 NOp 1 >> Standard orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 26 0 -0.932574 -1.339030 -0.000000 >> 2 8 0 -0.000000 1.137832 0.000000 >> 3 6 0 1.100722 1.595372 0.000000 >> 4 8 0 2.205324 2.017487 0.000000 >> --------------------------------------------------------------------- >> Rotational constants (GHZ): 40.8689589 1.4655449 >> 1.4148103 >> Standard basis: 6-31G (6D, 7F) >> There are 42 symmetry adapted cartesian basis functions of A' >> symmetry. >> There are 14 symmetry adapted cartesian basis functions of A" >> symmetry. >> There are 42 symmetry adapted basis functions of A' symmetry. >> There are 14 symmetry adapted basis functions of A" symmetry. >> 56 basis functions, 160 primitive gaussians, 56 cartesian basis >> functions >> 24 alpha electrons 24 beta electrons >> nuclear repulsion energy 145.7201198998 Hartrees. >> NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 >> NAOKFM=F Big=F >> Integral buffers will be 131072 words long. >> Raffenetti 2 integral format. >> Two-electron integral symmetry is turned on. >> One-electron integrals computed using PRISM. >> NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14 >> NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14 >> Initial guess from the checkpoint file: "step_000_DFT.chk" >> B after Tr= 0.000000 -0.000000 0.000000 >> Rot= 0.999288 0.000000 0.000000 -0.037728 Ang= -4.32 >> deg. >> Initial guess orbital symmetries: >> Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') >> (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") >> (A') (A') (A") (A') >> Virtual (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') >> ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= >> 5 AccDes= 0.00D+00 >> Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for >> initial guess. >> HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F >> ITyADJ=14 >> ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 >> FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 >> NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T >> wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 >> NGrid= 0 >> NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= >> 0 NMtDT0= 0 >> Petite list used in FoFCou. >> Keep R1 ints in memory in symmetry-blocked form, NReq=2159799. >> Requested convergence on RMS density matrix=1.00 > > --00000000000035aefc05f58b8f9b Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: base64 PGRpdiBkaXI9ImF1dG8iPjxkaXY+QWxzbzogb25lIEZlIG9yIHR3bz8gQW5kIGhvdyBtdWNoIGV4 cGVyaWVuY2XCoGRvIHlvdSBoYXZlIHdpdGggdHJhbnNpdGlvbiBtZXRhbHM/PC9kaXY+PGRpdiBk aXI9ImF1dG8iPjxicj48L2Rpdj48ZGl2IGRpcj0iYXV0byI+LS1EYXZpZDwvZGl2PjxkaXYgZGly PSJhdXRvIj48YnI+PGJyPjxkaXYgY2xhc3M9ImdtYWlsX3F1b3RlIiBkaXI9ImF1dG8iPjxkaXYg ZGlyPSJsdHIiIGNsYXNzPSJnbWFpbF9hdHRyIj5PbiBTYXQsIEZlYiAyNSwgMjAyMywgMTo0NCBQ 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