Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385451/Gau-74379.inp" -scrdir="/scratch/webmo-1704971/385451/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 74380. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 7-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; ------------------------ CHO(+1) formylium cation ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C O 1 B1 H 1 B2 2 A1 Variables: B1 1.17 B2 1.09 A1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.17 estimate D2E/DX2 ! ! R2 R(1,3) 1.09 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-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 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.170000 3 1 0 0.000000 0.000000 -1.090000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.170000 0.000000 3 H 1.090000 2.260000 0.000000 Stoichiometry CHO(1+) Framework group C*V[C*(HCO)] Deg. of freedom 2 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 -0.551333 2 8 0 0.000000 0.000000 0.618667 3 1 0 0.000000 0.000000 -1.641333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 40.7773535 40.7773535 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 92 primitive gaussians, 64 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 26.4959300396 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 60 RedAO= T EigKep= 8.43D-04 NBF= 30 4 13 13 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 13 13 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) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (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=15907325. 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) = -113.573563020 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.60695 -10.70946 -1.49659 -0.99827 -0.87261 Alpha occ. eigenvalues -- -0.80523 -0.80523 Alpha virt. eigenvalues -- -0.41052 -0.41052 -0.26524 -0.18541 -0.12110 Alpha virt. eigenvalues -- -0.12110 -0.08688 0.00132 0.00888 0.00888 Alpha virt. eigenvalues -- 0.04306 0.12162 0.22578 0.22578 0.29804 Alpha virt. eigenvalues -- 0.29804 0.29974 0.37245 0.43614 0.43614 Alpha virt. eigenvalues -- 0.49623 0.75491 0.75491 0.76256 1.06289 Alpha virt. eigenvalues -- 1.19819 1.19819 1.28610 1.31494 1.31494 Alpha virt. eigenvalues -- 1.87524 1.87524 2.04154 2.29060 2.31791 Alpha virt. eigenvalues -- 2.31791 2.41328 2.79815 2.79815 2.92274 Alpha virt. eigenvalues -- 2.92509 2.92509 3.45329 4.59486 4.59486 Alpha virt. eigenvalues -- 5.47707 6.30418 6.30418 6.61013 6.61013 Alpha virt. eigenvalues -- 6.81549 23.66475 49.46459 Condensed to atoms (all electrons): 1 2 3 1 C 4.662707 0.519648 0.350311 2 O 0.519648 7.304476 -0.013432 3 H 0.350311 -0.013432 0.319765 Mulliken charges: 1 1 C 0.467334 2 O 0.189309 3 H 0.343357 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.810691 2 O 0.189309 Electronic spatial extent (au): = 42.7320 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.8943 Tot= 3.8943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9282 YY= -8.9282 ZZ= -3.2125 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9052 YY= -1.9052 ZZ= 3.8105 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -8.2320 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0024 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0024 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.5567 YYYY= -6.5567 ZZZZ= -15.2294 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1856 XXZZ= -6.2328 YYZZ= -6.2328 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.649593003959D+01 E-N=-3.143498556523D+02 KE= 1.128908009674D+02 Symmetry A1 KE= 1.045277870203D+02 Symmetry A2 KE=-2.153190590180D-51 Symmetry B1 KE= 4.181506973542D+00 Symmetry B2 KE= 4.181506973542D+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 0.158478318 2 8 -0.000000000 -0.000000000 -0.152032280 3 1 -0.000000000 -0.000000000 -0.006446038 ------------------------------------------------------------------- Cartesian Forces: Max 0.158478318 RMS 0.073235346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.152032280 RMS 0.076084436 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 A1 A2 R1 1.21467 R2 0.00000 0.34813 A1 0.00000 0.00000 0.00235 A2 0.00000 0.00000 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.00235 0.00235 0.34813 1.21467 RFO step: Lambda=-1.88513304D-02 EMin= 2.34830123D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04714230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.78D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21098 -0.15203 0.00000 -0.12325 -0.12325 2.08773 R2 2.05980 0.00645 0.00000 0.01757 0.01757 2.07737 A1 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A2 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.152032 0.000450 NO RMS Force 0.076084 0.000300 NO Maximum Displacement 0.076312 0.001800 NO RMS Displacement 0.047142 0.001200 NO Predicted change in Energy=-9.571757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.024839 2 8 0 0.000000 0.000000 1.129617 3 1 0 0.000000 0.000000 -1.074456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.104778 0.000000 3 H 1.099295 2.204074 0.000000 Stoichiometry CHO(1+) Framework group C*V[C*(HCO)] Deg. of freedom 2 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 -0.515929 2 8 0 0.000000 0.000000 0.588850 3 1 0 0.000000 0.000000 -1.615224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.7972625 44.7972625 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 92 primitive gaussians, 64 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 27.8004890700 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 60 RedAO= T EigKep= 6.80D-04 NBF= 30 4 13 13 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 13 13 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385451/Gau-74380.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) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (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=15907325. 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) = -113.584170629 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0034 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 0.006550222 2 8 -0.000000000 -0.000000000 -0.008036880 3 1 -0.000000000 -0.000000000 0.001486659 ------------------------------------------------------------------- Cartesian Forces: Max 0.008036880 RMS 0.003491370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008036880 RMS 0.004086612 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= -1.06D-02 DEPred=-9.57D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 5.0454D-01 3.7349D-01 Trust test= 1.11D+00 RLast= 1.24D-01 DXMaxT set to 3.73D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.16624 R2 -0.01453 0.34963 A1 -0.00000 0.00000 0.00235 A2 -0.00000 0.00000 -0.00000 0.00235 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.34937 1.16650 RFO step: Lambda=-1.21379802D-05 EMin= 2.34830123D-03 Quartic linear search produced a step of 0.04295. Iteration 1 RMS(Cart)= 0.00379817 RMS(Int)= 0.00000002 SLEqS3 Cycle: 91 Max:0.679913E-11 RMS:0.392548E-11 Conv:0.207316E-13 SLEqS3 Cycle: 91 Max:0.401834E-10 RMS:0.231999E-10 Conv:0.207316E-13 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.89D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08773 -0.00804 -0.00529 -0.00032 -0.00562 2.08211 R2 2.07737 -0.00149 0.00075 -0.00588 -0.00512 2.07225 A1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008037 0.000450 NO RMS Force 0.004087 0.000300 NO Maximum Displacement 0.005452 0.001800 NO RMS Displacement 0.003798 0.001200 NO Predicted change in Energy=-3.019349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.024927 2 8 0 0.000000 0.000000 1.126732 3 1 0 0.000000 0.000000 -1.071659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.101806 0.000000 3 H 1.096585 2.198391 0.000000 Stoichiometry CHO(1+) Framework group C*V[C*(HCO)] Deg. of freedom 2 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 -0.514524 2 8 0 0.000000 0.000000 0.587282 3 1 0 0.000000 0.000000 -1.611109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 45.0359860 45.0359860 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 92 primitive gaussians, 64 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 27.8746269540 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 60 RedAO= T EigKep= 6.74D-04 NBF= 30 4 13 13 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 13 13 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385451/Gau-74380.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) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=15907325. 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) = -113.584196245 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0032 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 -0.000031659 2 8 -0.000000000 -0.000000000 0.000174754 3 1 -0.000000000 -0.000000000 -0.000143095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174754 RMS 0.000076025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000174754 RMS 0.000112933 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 1 2 3 DE= -2.56D-05 DEPred=-3.02D-05 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 7.60D-03 DXNew= 6.2813D-01 2.2805D-02 Trust test= 8.48D-01 RLast= 7.60D-03 DXMaxT set to 3.73D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.47522 R2 -0.01484 0.33452 A1 0.00000 0.00000 0.00235 A2 0.00000 0.00000 -0.00000 0.00235 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.33433 1.47541 RFO step: Lambda=-2.88691201D-08 EMin= 2.34830123D-03 Quartic linear search produced a step of -0.03117. Iteration 1 RMS(Cart)= 0.00020446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.69D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08211 0.00017 0.00018 -0.00005 0.00012 2.08223 R2 2.07225 0.00014 0.00016 0.00027 0.00043 2.07267 A1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.000326 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-4.172227D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0966 -DE/DX = 0.0001 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -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 0.024927 2 8 0 -0.000000 0.000000 1.126732 3 1 0 -0.000000 0.000000 -1.071659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.101806 0.000000 3 H 1.096585 2.198391 0.000000 Stoichiometry CHO(1+) Framework group C*V[C*(HCO)] Deg. of freedom 2 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 -0.514524 2 8 0 0.000000 0.000000 0.587282 3 1 0 0.000000 0.000000 -1.611109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 45.0359860 45.0359860 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.60143 -10.69034 -1.53680 -0.98733 -0.87910 Alpha occ. eigenvalues -- -0.83048 -0.83048 Alpha virt. eigenvalues -- -0.38570 -0.38570 -0.25714 -0.18388 -0.12143 Alpha virt. eigenvalues -- -0.12143 -0.08664 0.00764 0.01039 0.01039 Alpha virt. eigenvalues -- 0.04703 0.13447 0.22743 0.22743 0.29607 Alpha virt. eigenvalues -- 0.29607 0.29730 0.45144 0.45636 0.45636 Alpha virt. eigenvalues -- 0.49943 0.74833 0.74833 0.76810 1.08153 Alpha virt. eigenvalues -- 1.20816 1.20816 1.34086 1.34905 1.34905 Alpha virt. eigenvalues -- 1.89649 1.89649 2.06552 2.29515 2.32102 Alpha virt. eigenvalues -- 2.32102 2.44576 2.79919 2.79919 2.89299 Alpha virt. eigenvalues -- 2.98346 2.98346 3.56978 4.61984 4.61984 Alpha virt. eigenvalues -- 5.60573 6.30727 6.30727 6.62785 6.62785 Alpha virt. eigenvalues -- 6.88180 23.79313 49.54390 Condensed to atoms (all electrons): 1 2 3 1 C 4.699116 0.508092 0.357489 2 O 0.508092 7.285194 -0.014692 3 H 0.357489 -0.014692 0.313912 Mulliken charges: 1 1 C 0.435303 2 O 0.221407 3 H 0.343290 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.778593 2 O 0.221407 Electronic spatial extent (au): = 40.4197 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.7272 Tot= 3.7272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7594 YY= -8.7594 ZZ= -3.4971 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7541 YY= -1.7541 ZZ= 3.5081 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.8459 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0308 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0308 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.2918 YYYY= -6.2918 ZZZZ= -14.0728 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0973 XXZZ= -5.8201 YYZZ= -5.8201 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.787462695399D+01 E-N=-3.172929610598D+02 KE= 1.132179254983D+02 Symmetry A1 KE= 1.047859068813D+02 Symmetry A2 KE= 1.812884526146D-51 Symmetry B1 KE= 4.216009308529D+00 Symmetry B2 KE= 4.216009308529D+00 B after Tr= 0.000000 0.000000 0.022455 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 H,1,B2,2,A1 Variables: B1=1.1018056 B2=1.09658513 A1=179.99999879 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H1O1(1+)\ESSELMAN\07- Jun-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CHO(+1) formylium cation\ \1,1\C,0.,0.,0.0249265095\O,0.,0.,1.1267321118\H,0.,0.,-1.0716586213\\ Version=ES64L-G16RevC.01\State=1-SG\HF=-113.5841962\RMSD=2.309e-09\RMS F=7.602e-05\Dipole=0.,0.,-1.4663819\Quadrupole=-1.3041101,-1.3041101,2 .6082202,0.,0.,0.\PG=C*V [C*(H1C1O1)]\\@ The archive entry for this job was punched. MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 1 minutes 13.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 09:25:26 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-1704971/385451/Gau-74380.chk" ------------------------ CHO(+1) formylium cation ------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0.0249265095 O,0,0.,0.,1.1267321118 H,0,0.,0.,-1.0716586213 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0966 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 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 0.024927 2 8 0 -0.000000 0.000000 1.126732 3 1 0 -0.000000 0.000000 -1.071659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.101806 0.000000 3 H 1.096585 2.198391 0.000000 Stoichiometry CHO(1+) Framework group C*V[C*(HCO)] Deg. of freedom 2 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 -0.514524 2 8 0 0.000000 0.000000 0.587282 3 1 0 0.000000 0.000000 -1.611109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 45.0359860 45.0359860 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 92 primitive gaussians, 64 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 27.8746269540 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 60 RedAO= T EigKep= 6.74D-04 NBF= 30 4 13 13 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 13 13 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385451/Gau-74380.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) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=15907325. 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) = -113.584196245 A.U. after 1 cycles NFock= 1 Conv=0.72D-09 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 60 NOA= 7 NOB= 7 NVA= 53 NVB= 53 **** Warning!!: The largest alpha MO coefficient is 0.13351285D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=15854175. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 3.09D-15 8.33D-09 XBig12= 1.22D+01 2.22D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.09D-15 8.33D-09 XBig12= 9.03D+00 1.47D+00. 9 vectors produced by pass 2 Test12= 3.09D-15 8.33D-09 XBig12= 9.61D-02 1.25D-01. 9 vectors produced by pass 3 Test12= 3.09D-15 8.33D-09 XBig12= 2.11D-04 4.40D-03. 9 vectors produced by pass 4 Test12= 3.09D-15 8.33D-09 XBig12= 4.24D-07 2.19D-04. 5 vectors produced by pass 5 Test12= 3.09D-15 8.33D-09 XBig12= 1.71D-10 5.61D-06. 1 vectors produced by pass 6 Test12= 3.09D-15 8.33D-09 XBig12= 6.82D-14 7.71D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 51 with 9 vectors. Isotropic polarizability for W= 0.000000 9.23 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) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.60143 -10.69034 -1.53680 -0.98733 -0.87910 Alpha occ. eigenvalues -- -0.83048 -0.83048 Alpha virt. eigenvalues -- -0.38570 -0.38570 -0.25714 -0.18388 -0.12143 Alpha virt. eigenvalues -- -0.12143 -0.08664 0.00764 0.01039 0.01039 Alpha virt. eigenvalues -- 0.04703 0.13447 0.22743 0.22743 0.29607 Alpha virt. eigenvalues -- 0.29607 0.29730 0.45144 0.45636 0.45636 Alpha virt. eigenvalues -- 0.49943 0.74833 0.74833 0.76810 1.08153 Alpha virt. eigenvalues -- 1.20816 1.20816 1.34086 1.34905 1.34905 Alpha virt. eigenvalues -- 1.89649 1.89649 2.06552 2.29515 2.32102 Alpha virt. eigenvalues -- 2.32102 2.44576 2.79919 2.79919 2.89299 Alpha virt. eigenvalues -- 2.98346 2.98346 3.56978 4.61984 4.61984 Alpha virt. eigenvalues -- 5.60573 6.30727 6.30727 6.62785 6.62785 Alpha virt. eigenvalues -- 6.88180 23.79313 49.54390 Condensed to atoms (all electrons): 1 2 3 1 C 4.699116 0.508092 0.357489 2 O 0.508092 7.285194 -0.014692 3 H 0.357489 -0.014692 0.313912 Mulliken charges: 1 1 C 0.435303 2 O 0.221407 3 H 0.343290 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.778593 2 O 0.221407 APT charges: 1 1 C 0.616493 2 O 0.004467 3 H 0.379041 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.995533 2 O 0.004467 Electronic spatial extent (au): = 40.4197 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.7272 Tot= 3.7272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7594 YY= -8.7594 ZZ= -3.4971 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7541 YY= -1.7541 ZZ= 3.5081 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.8459 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0308 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0308 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.2918 YYYY= -6.2918 ZZZZ= -14.0728 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0973 XXZZ= -5.8201 YYZZ= -5.8201 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.787462695399D+01 E-N=-3.172929615191D+02 KE= 1.132179257028D+02 Symmetry A1 KE= 1.047859069118D+02 Symmetry A2 KE= 4.471466233329D-51 Symmetry B1 KE= 4.216009395482D+00 Symmetry B2 KE= 4.216009395482D+00 Exact polarizability: 7.011 -0.000 7.011 -0.000 -0.000 13.663 Approx polarizability: 9.217 -0.000 9.217 -0.000 -0.000 24.871 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 --- -20.9109 -20.9109 -0.0011 0.0007 0.0008 859.1592 Low frequencies --- 859.1592 2262.4146 3210.6774 Diagonal vibrational polarizability: 0.5788067 0.5788067 1.2033655 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 2 3 PI PI SG Frequencies -- 859.1590 859.1590 2262.4146 Red. masses -- 1.3640 1.3640 3.7774 Frc consts -- 0.5932 0.5932 11.3916 IR Inten -- 15.8762 15.8762 126.0796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.00 0.00 -0.00 -0.16 0.00 -0.00 0.00 -0.34 2 8 0.06 -0.00 -0.00 0.00 0.06 -0.00 0.00 -0.00 0.31 3 1 0.98 -0.00 0.00 0.00 0.98 -0.00 0.00 -0.00 -0.89 4 SG Frequencies -- 3210.6774 Red. masses -- 1.2988 Frc consts -- 7.8886 IR Inten -- 207.0360 Atom AN X Y Z 1 6 -0.00 -0.00 -0.15 2 8 0.00 0.00 0.05 3 1 0.00 0.00 0.99 ------------------- - 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 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 29.00274 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 40.073314 40.073314 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) 2.16139 Rotational constant (GHZ): 45.035986 Zero-point vibrational energy 43014.2 (Joules/Mol) 10.28064 (Kcal/Mol) Vibrational temperatures: 1236.14 1236.14 3255.11 4619.45 (Kelvin) Zero-point correction= 0.016383 (Hartree/Particle) Thermal correction to Energy= 0.018870 Thermal correction to Enthalpy= 0.019814 Thermal correction to Gibbs Free Energy= -0.003057 Sum of electronic and zero-point Energies= -113.567813 Sum of electronic and thermal Energies= -113.565326 Sum of electronic and thermal Enthalpies= -113.564382 Sum of electronic and thermal Free Energies= -113.587253 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.841 6.089 48.135 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.028 Rotational 0.592 1.987 11.778 Vibrational 10.360 1.121 0.329 Q Log10(Q) Ln(Q) Total Bot 0.254636D+02 1.405921 3.237252 Total V=0 0.874339D+09 8.941680 20.588979 Vib (Bot) 0.300681D-07 -7.521894 -17.319802 Vib (V=0) 0.103244D+01 0.013865 0.031926 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.613921D+07 6.788112 15.630206 Rotational 0.137944D+03 2.139702 4.926847 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.000000000 -0.000031686 2 8 -0.000000000 -0.000000000 0.000174767 3 1 -0.000000000 -0.000000000 -0.000143081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174767 RMS 0.000076026 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000174767 RMS 0.000112933 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 R2 A1 A2 R1 1.49139 R2 -0.01578 0.33811 A1 0.00000 0.00000 0.08677 A2 0.00000 -0.00000 -0.00000 0.08677 ITU= 0 Eigenvalues --- 0.08677 0.08677 0.33789 1.49160 Angle between quadratic step and forces= 34.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020451 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 2.08211 0.00017 0.00000 0.00012 0.00012 2.08223 R2 2.07225 0.00014 0.00000 0.00043 0.00043 2.07267 A1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.000326 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-4.131775D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0966 -DE/DX = 0.0001 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -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 0.146638D+01 0.372717D+01 0.124325D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.146638D+01 -0.372717D+01 -0.124325D+02 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 0.922818D+01 0.136748D+01 0.152152D+01 aniso 0.665236D+01 0.985778D+00 0.109683D+01 xx 0.701073D+01 0.103888D+01 0.115591D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.701073D+01 0.103888D+01 0.115591D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.136631D+02 0.202466D+01 0.225274D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 -0.04710428 8 -0.00000000 -0.00000000 -2.12921511 1 -0.00000000 0.00000000 2.02514129 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.146638D+01 0.372717D+01 0.124325D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.146638D+01 0.372717D+01 0.124325D+02 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 0.922818D+01 0.136748D+01 0.152152D+01 aniso 0.665236D+01 0.985778D+00 0.109683D+01 xx 0.701073D+01 0.103888D+01 0.115591D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.701073D+01 0.103888D+01 0.115591D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.136631D+02 0.202466D+01 0.225274D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H1O1(1+)\ESSELMAN\07- Jun-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\CHO(+1) formylium cation\\1,1\C,0.,0.,0.0249265095\O, 0.,0.,1.1267321118\H,0.,0.,-1.0716586213\\Version=ES64L-G16RevC.01\Sta te=1-SG\HF=-113.5841962\RMSD=7.175e-10\RMSF=7.603e-05\ZeroPoint=0.0163 832\Thermal=0.0188698\ETot=-113.5653264\HTot=-113.5643823\GTot=-113.58 72528\Dipole=0.,0.,-1.4663822\DipoleDeriv=0.7035709,0.,0.,0.,0.7035709 ,0.,0.,0.,0.4423361,0.0289349,0.,0.,0.,0.0289349,0.,0.,0.,-0.0444697,0 .2674942,0.,0.,0.,0.2674942,0.,0.,0.,0.6021336\Polar=7.0107256,0.,7.01 07256,0.,0.,13.6630863\Quadrupole=-1.3041101,-1.3041101,2.6082202,0.,0 .,0.\PG=C*V [C*(H1C1O1)]\NImag=0\\0.08028672,0.,0.08028672,0.,0.,1.861 05444,-0.04003914,0.,0.,0.01992919,0.,-0.04003914,0.,0.,0.01992919,0., 0.,-1.50716822,0.,0.,1.49138856,-0.04024758,0.,0.,0.02010995,0.,0.,0.0 2013764,0.,-0.04024758,0.,0.,0.02010995,0.,0.,0.02013764,0.,0.,-0.3538 8622,0.,0.,0.01577965,0.,0.,0.33810656\\0.,0.,0.00003169,0.,0.,-0.0001 7477,0.,0.,0.00014308\\\@ The archive entry for this job was punched. HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 0 minutes 47.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 09:25:30 2026.