Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385403/Gau-1438.inp" -scrdir="/scratch/webmo-1704971/385403/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1439. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; -- CO -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 Variables: B1 1.17 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.17 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 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.170000 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.668571 2 8 0 0.000000 0.000000 0.501429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 53.8469924 53.8469924 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 21.7098342942 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 54 RedAO= T EigKep= 1.51D-03 NBF= 26 4 12 12 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=15203041. 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) = -113.347995362 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0048 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.23959 -10.30972 -1.15345 -0.58652 -0.47202 Alpha occ. eigenvalues -- -0.47202 -0.39179 Alpha virt. eigenvalues -- -0.05667 -0.05667 0.02714 0.05652 0.06832 Alpha virt. eigenvalues -- 0.06832 0.17373 0.20458 0.20458 0.25699 Alpha virt. eigenvalues -- 0.36475 0.51828 0.51828 0.59173 0.62154 Alpha virt. eigenvalues -- 0.62154 0.81372 0.82608 0.82608 0.93228 Alpha virt. eigenvalues -- 1.01909 1.01909 1.30296 1.40356 1.50220 Alpha virt. eigenvalues -- 1.50220 1.88628 1.88628 2.41815 2.68472 Alpha virt. eigenvalues -- 2.68472 3.05635 3.17377 3.17377 3.31484 Alpha virt. eigenvalues -- 3.31484 3.62244 4.92451 4.92451 5.80050 Alpha virt. eigenvalues -- 6.64296 6.64296 6.88995 6.88995 7.07839 Alpha virt. eigenvalues -- 23.82551 49.76990 Condensed to atoms (all electrons): 1 2 1 C 5.545709 0.364606 2 O 0.364606 7.725078 Mulliken charges: 1 1 C 0.089684 2 O -0.089684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089684 2 O -0.089684 Electronic spatial extent (au): = 41.4516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0654 Tot= 0.0654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4353 YY= -10.4353 ZZ= -12.3400 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6349 YY= 0.6349 ZZ= -1.2698 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.3139 XYY= 0.0000 XXY= 0.0000 XXZ= 1.2319 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2319 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.8166 YYYY= -9.8166 ZZZZ= -39.3020 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2722 XXZZ= -7.6260 YYZZ= -7.6260 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.170983429415D+01 E-N=-3.096126647143D+02 KE= 1.128076222663D+02 Symmetry A1 KE= 1.046152465722D+02 Symmetry A2 KE= 5.271591515484D-51 Symmetry B1 KE= 4.096187847056D+00 Symmetry B2 KE= 4.096187847056D+00 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 6 -0.000000000 -0.000000000 0.090997715 2 8 -0.000000000 -0.000000000 -0.090997715 ------------------------------------------------------------------- Cartesian Forces: Max 0.090997715 RMS 0.052537555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090997715 RMS 0.090997715 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 R1 1.21467 ITU= 0 Eigenvalues --- 1.21467 RFO step: Lambda=-6.77932196D-03 EMin= 1.21466793D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05267939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21098 -0.09100 0.00000 -0.07450 -0.07450 2.13648 Item Value Threshold Converged? Maximum Force 0.090998 0.000450 NO RMS Force 0.090998 0.000300 NO Maximum Displacement 0.037250 0.001800 NO RMS Displacement 0.052679 0.001200 NO Predicted change in Energy=-3.408474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.019712 2 8 0 0.000000 0.000000 1.150288 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.646044 2 8 0 0.000000 0.000000 0.484533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 57.6678004 57.6678004 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.4668650413 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 54 RedAO= T EigKep= 1.30D-03 NBF= 26 4 12 12 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385403/Gau-1439.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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=15203041. 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) = -113.351957593 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0033 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 6 -0.000000000 -0.000000000 0.011575776 2 8 -0.000000000 -0.000000000 -0.011575776 ------------------------------------------------------------------- Cartesian Forces: Max 0.011575776 RMS 0.006683277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011575776 RMS 0.011575776 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= -3.96D-03 DEPred=-3.41D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.45D-02 DXNew= 5.0454D-01 2.2350D-01 Trust test= 1.16D+00 RLast= 7.45D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.06607 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.06607 RFO step: Lambda= 0.00000000D+00 EMin= 1.06606753D+00 Quartic linear search produced a step of 0.12499. Iteration 1 RMS(Cart)= 0.00658437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13648 -0.01158 -0.00931 -0.00000 -0.00931 2.12717 Item Value Threshold Converged? Maximum Force 0.011576 0.000450 NO RMS Force 0.011576 0.000300 NO Maximum Displacement 0.004656 0.001800 NO RMS Displacement 0.006584 0.001200 NO Predicted change in Energy=-6.157201D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.022176 2 8 0 0.000000 0.000000 1.147824 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.643228 2 8 0 0.000000 0.000000 0.482421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 58.1737888 58.1737888 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.5652140713 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 54 RedAO= T EigKep= 1.28D-03 NBF= 26 4 12 12 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385403/Gau-1439.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=15203041. 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) = -113.352011655 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0030 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 6 -0.000000000 -0.000000000 -0.000031691 2 8 -0.000000000 -0.000000000 0.000031691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031691 RMS 0.000018297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031691 RMS 0.000031691 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -5.41D-05 DEPred=-6.16D-05 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 9.31D-03 DXNew= 5.0454D-01 2.7935D-02 Trust test= 8.78D-01 RLast= 9.31D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.24655 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.24655 RFO step: Lambda= 0.00000000D+00 EMin= 1.24654529D+00 Quartic linear search produced a step of -0.00268. Iteration 1 RMS(Cart)= 0.00001767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12717 0.00003 0.00002 -0.00000 0.00002 2.12719 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-4.027158D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.022176 2 8 0 0.000000 0.000000 1.147824 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.643228 2 8 0 0.000000 0.000000 0.482421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 58.1737888 58.1737888 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.23773 -10.29408 -1.17789 -0.58670 -0.48677 Alpha occ. eigenvalues -- -0.48677 -0.38779 Alpha virt. eigenvalues -- -0.04117 -0.04117 0.02707 0.05801 0.06944 Alpha virt. eigenvalues -- 0.06944 0.17432 0.20531 0.20531 0.25615 Alpha virt. eigenvalues -- 0.37783 0.52064 0.52064 0.62177 0.62177 Alpha virt. eigenvalues -- 0.62419 0.83737 0.84195 0.84195 0.93268 Alpha virt. eigenvalues -- 1.01578 1.01578 1.34048 1.40010 1.50905 Alpha virt. eigenvalues -- 1.50905 1.91529 1.91529 2.43092 2.69000 Alpha virt. eigenvalues -- 2.69000 3.07772 3.17739 3.17739 3.34864 Alpha virt. eigenvalues -- 3.34864 3.71376 4.93710 4.93710 5.88131 Alpha virt. eigenvalues -- 6.64402 6.64402 6.89908 6.89908 7.10813 Alpha virt. eigenvalues -- 23.91314 49.81156 Condensed to atoms (all electrons): 1 2 1 C 5.578355 0.362611 2 O 0.362611 7.696424 Mulliken charges: 1 1 C 0.059035 2 O -0.059035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059035 2 O -0.059035 Electronic spatial extent (au): = 40.0578 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0975 Tot= 0.0975 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3316 YY= -10.3316 ZZ= -12.3493 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6726 YY= 0.6726 ZZ= -1.3451 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.3401 XYY= 0.0000 XXY= 0.0000 XXZ= 1.2671 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2671 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6595 YYYY= -9.6595 ZZZZ= -37.5775 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2198 XXZZ= -7.3389 YYZZ= -7.3389 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.256521407135D+01 E-N=-3.114423352739D+02 KE= 1.130081158166D+02 Symmetry A1 KE= 1.047570039207D+02 Symmetry A2 KE= 2.797535769676D-52 Symmetry B1 KE= 4.125555947934D+00 Symmetry B2 KE= 4.125555947934D+00 B after Tr= 0.000000 0.000000 0.005987 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 Variables: B1=1.1256488 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1O1\ESSELMAN\04-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CO\\0,1\C,0.,0.,0.0221756004\O, 0.,0.,1.1478243996\\Version=ES64L-G16RevC.01\State=1-SG\HF=-113.352011 7\RMSD=2.957e-09\RMSF=1.830e-05\Dipole=0.,0.,0.0383463\Quadrupole=0.50 00245,0.5000245,-1.0000491,0.,0.,0.\PG=C*V [C*(C1O1)]\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 58.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 4 15:28:31 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385403/Gau-1439.chk" -- CO -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0.0221756004 O,0,0.,0.,1.1478243996 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1256 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.022176 2 8 0 0.000000 0.000000 1.147824 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.643228 2 8 0 0.000000 0.000000 0.482421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 58.1737888 58.1737888 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.5652140713 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 54 RedAO= T EigKep= 1.28D-03 NBF= 26 4 12 12 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385403/Gau-1439.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=15203041. 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) = -113.352011655 A.U. after 1 cycles NFock= 1 Conv=0.57D-09 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 54 NOA= 7 NOB= 7 NVA= 47 NVB= 47 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=15149055. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 3.66D-15 1.11D-08 XBig12= 1.21D+01 2.07D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.66D-15 1.11D-08 XBig12= 9.50D+00 1.77D+00. 6 vectors produced by pass 2 Test12= 3.66D-15 1.11D-08 XBig12= 1.08D-01 1.28D-01. 6 vectors produced by pass 3 Test12= 3.66D-15 1.11D-08 XBig12= 9.11D-04 1.08D-02. 6 vectors produced by pass 4 Test12= 3.66D-15 1.11D-08 XBig12= 1.61D-06 3.32D-04. 6 vectors produced by pass 5 Test12= 3.66D-15 1.11D-08 XBig12= 2.99D-09 1.64D-05. 4 vectors produced by pass 6 Test12= 3.66D-15 1.11D-08 XBig12= 4.51D-12 7.85D-07. 1 vectors produced by pass 7 Test12= 3.66D-15 1.11D-08 XBig12= 3.94D-15 2.85D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 41 with 6 vectors. Isotropic polarizability for W= 0.000000 12.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.23773 -10.29408 -1.17789 -0.58670 -0.48677 Alpha occ. eigenvalues -- -0.48677 -0.38779 Alpha virt. eigenvalues -- -0.04117 -0.04117 0.02707 0.05801 0.06944 Alpha virt. eigenvalues -- 0.06944 0.17432 0.20531 0.20531 0.25615 Alpha virt. eigenvalues -- 0.37783 0.52064 0.52064 0.62177 0.62177 Alpha virt. eigenvalues -- 0.62419 0.83737 0.84195 0.84195 0.93268 Alpha virt. eigenvalues -- 1.01578 1.01578 1.34048 1.40010 1.50905 Alpha virt. eigenvalues -- 1.50905 1.91529 1.91529 2.43092 2.69000 Alpha virt. eigenvalues -- 2.69000 3.07772 3.17739 3.17739 3.34864 Alpha virt. eigenvalues -- 3.34864 3.71376 4.93710 4.93710 5.88131 Alpha virt. eigenvalues -- 6.64402 6.64402 6.89908 6.89908 7.10813 Alpha virt. eigenvalues -- 23.91314 49.81156 Condensed to atoms (all electrons): 1 2 1 C 5.578355 0.362611 2 O 0.362611 7.696424 Mulliken charges: 1 1 C 0.059034 2 O -0.059034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059034 2 O -0.059034 APT charges: 1 1 C 0.240648 2 O -0.240648 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.240648 2 O -0.240648 Electronic spatial extent (au): = 40.0578 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0975 Tot= 0.0975 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3316 YY= -10.3316 ZZ= -12.3493 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6726 YY= 0.6726 ZZ= -1.3451 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.3401 XYY= 0.0000 XXY= 0.0000 XXZ= 1.2671 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2671 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6595 YYYY= -9.6595 ZZZZ= -37.5775 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2198 XXZZ= -7.3389 YYZZ= -7.3389 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.256521407135D+01 E-N=-3.114423346483D+02 KE= 1.130081155181D+02 Symmetry A1 KE= 1.047570038139D+02 Symmetry A2 KE= 3.106577418556D-51 Symmetry B1 KE= 4.125555852129D+00 Symmetry B2 KE= 4.125555852129D+00 Exact polarizability: 10.876 0.000 10.876 0.000 0.000 15.307 Approx polarizability: 14.560 -0.000 14.560 -0.000 -0.000 24.528 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.5393 -7.5393 -0.0011 0.0006 0.0006 2210.9912 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.4497322 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SG Frequencies -- 2210.9912 Red. masses -- 13.4388 Frc consts -- 38.7064 IR Inten -- 81.6949 Atom AN X Y Z 1 6 0.00 0.00 0.80 2 8 0.00 0.00 -0.60 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Molecular mass: 27.99491 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 31.023271 31.023271 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.79190 Rotational constant (GHZ): 58.173789 Zero-point vibrational energy 13224.7 (Joules/Mol) 3.16077 (Kcal/Mol) Vibrational temperatures: 3181.12 (Kelvin) Zero-point correction= 0.005037 (Hartree/Particle) Thermal correction to Energy= 0.007398 Thermal correction to Enthalpy= 0.008342 Thermal correction to Gibbs Free Energy= -0.014081 Sum of electronic and zero-point Energies= -113.346975 Sum of electronic and thermal Energies= -113.344614 Sum of electronic and thermal Enthalpies= -113.343670 Sum of electronic and thermal Free Energies= -113.366093 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.642 4.973 47.193 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.923 Rotational 0.592 1.987 11.269 Vibrational 3.161 0.005 0.001 Q Log10(Q) Ln(Q) Total Bot 0.299748D+07 6.476756 14.913282 Total V=0 0.621752D+09 8.793617 20.248052 Vib (Bot) 0.482113D-02 -2.316851 -5.334747 Vib (V=0) 0.100002D+01 0.000010 0.000023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582201D+07 6.765073 15.577155 Rotational 0.106791D+03 2.028535 4.670874 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.000000000 -0.000031670 2 8 -0.000000000 -0.000000000 0.000031670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031670 RMS 0.000018285 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031670 RMS 0.000031670 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 1.26838 ITU= 0 Eigenvalues --- 1.26838 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12717 0.00003 0.00000 0.00002 0.00002 2.12719 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-3.953875D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.383464D-01 0.974669D-01 0.325115D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.383464D-01 0.974669D-01 0.325115D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.123528D+02 0.183050D+01 0.203670D+01 aniso 0.443126D+01 0.656646D+00 0.730617D+00 xx 0.108757D+02 0.161161D+01 0.179316D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.108757D+02 0.161161D+01 0.179316D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.153070D+02 0.226826D+01 0.252378D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 0.04190581 8 0.00000000 0.00000000 2.16907375 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.383464D-01 0.974669D-01 0.325115D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.383464D-01 0.974669D-01 0.325115D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.123528D+02 0.183050D+01 0.203670D+01 aniso 0.443126D+01 0.656646D+00 0.730617D+00 xx 0.108757D+02 0.161161D+01 0.179316D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.108757D+02 0.161161D+01 0.179316D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.153070D+02 0.226826D+01 0.252378D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1O1\ESSELMAN\04-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\CO\\0,1\C,0.,0.,0.0221756004\O,0.,0.,1.1478243996\\Version= ES64L-G16RevC.01\State=1-SG\HF=-113.3520117\RMSD=5.683e-10\RMSF=1.828e -05\ZeroPoint=0.005037\Thermal=0.0073977\ETot=-113.3446139\HTot=-113.3 436698\GTot=-113.3660925\Dipole=0.,0.,0.0383464\DipoleDeriv=-0.0180227 ,0.,0.,0.,-0.0180227,0.,0.,0.,0.7579906,0.0180227,0.,0.,0.,0.0180227,0 .,0.,0.,-0.7579906\Polar=10.8757096,0.,10.8757096,0.,0.,15.3069741\Qua drupole=0.5000246,0.5000246,-1.0000491,0.,0.,0.\PG=C*V [C*(C1O1)]\NIma g=0\\-0.00001475,0.,-0.00001475,0.,0.,1.26838039,0.00001475,0.,0.,-0.0 0001475,0.,0.00001475,0.,0.,-0.00001475,0.,0.,-1.26838039,0.,0.,1.2683 8039\\0.,0.,0.00003167,0.,0.,-0.00003167\\\@ The archive entry for this job was punched. WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 4 15:28:35 2026.