Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385489/Gau-109857.inp" -scrdir="/scratch/webmo-1704971/385489/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 109859. 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 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; -------------------------- CH2O2 formaldehyde-O-oxide -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.275 B2 1.46 B3 1.09 B4 1.09 A1 120. A2 120. A3 120. D1 0. D2 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.275 estimate D2E/DX2 ! ! R2 R(1,4) 1.09 estimate D2E/DX2 ! ! R3 R(1,5) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.46 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,5) 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= 21 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 1.275000 3 8 0 1.264397 0.000000 2.005000 4 1 0 0.943968 0.000000 -0.545000 5 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.275000 0.000000 3 O 2.370385 1.460000 0.000000 4 H 1.090000 2.050238 2.570054 0.000000 5 H 1.090000 2.050238 3.373333 1.887935 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.122445 -0.126018 0.000000 2 8 0 -0.000000 0.478749 0.000000 3 8 0 -1.242392 -0.288103 -0.000000 4 1 0 1.154485 -1.215547 -0.000000 5 1 0 2.049984 0.446494 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 77.4127204 11.1071433 9.7134603 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 66.9725059422 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 93 RedAO= T EigKep= 1.21D-03 NBF= 67 26 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 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 (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=24325214. 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) = -189.641806568 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.29300 -19.14048 -10.31341 -1.17522 -0.89887 Alpha occ. eigenvalues -- -0.69041 -0.55766 -0.54432 -0.49190 -0.41122 Alpha occ. eigenvalues -- -0.26716 -0.26431 Alpha virt. eigenvalues -- -0.12327 -0.01353 -0.00215 0.02524 0.04412 Alpha virt. eigenvalues -- 0.05588 0.10320 0.16417 0.17531 0.19819 Alpha virt. eigenvalues -- 0.19911 0.21969 0.22475 0.23814 0.25753 Alpha virt. eigenvalues -- 0.29063 0.35931 0.41598 0.47675 0.48546 Alpha virt. eigenvalues -- 0.54140 0.54935 0.61898 0.73237 0.76481 Alpha virt. eigenvalues -- 0.82467 0.92327 0.97888 1.00236 1.05553 Alpha virt. eigenvalues -- 1.07999 1.10599 1.11594 1.17750 1.27582 Alpha virt. eigenvalues -- 1.37439 1.44316 1.51546 1.52938 1.59930 Alpha virt. eigenvalues -- 1.61942 1.73483 1.77084 1.82778 1.85655 Alpha virt. eigenvalues -- 2.02329 2.11138 2.11834 2.24635 2.30808 Alpha virt. eigenvalues -- 2.40522 2.56050 2.69096 2.71457 2.75356 Alpha virt. eigenvalues -- 3.13940 3.16775 3.24421 3.28039 3.42457 Alpha virt. eigenvalues -- 3.80872 3.99005 4.79288 4.86639 4.97616 Alpha virt. eigenvalues -- 5.00954 5.34361 5.86080 6.67235 6.72530 Alpha virt. eigenvalues -- 6.76375 6.85206 6.85640 6.92239 6.93494 Alpha virt. eigenvalues -- 7.12163 7.17524 7.42362 23.89889 49.75671 Alpha virt. eigenvalues -- 49.84539 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.875081 0.316274 -0.050008 0.400031 0.401992 2 O 0.316274 7.573414 0.135162 -0.020778 -0.042580 3 O -0.050008 0.135162 8.315667 0.005019 0.005973 4 H 0.400031 -0.020778 0.005019 0.492306 -0.037173 5 H 0.401992 -0.042580 0.005973 -0.037173 0.515708 Mulliken charges: 1 1 C 0.056631 2 O 0.038508 3 O -0.411814 4 H 0.160595 5 H 0.156080 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.373306 2 O 0.038508 3 O -0.411814 Electronic spatial extent (au): = 143.9341 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8698 Y= -0.2126 Z= 0.0000 Tot= 4.8744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0524 YY= -17.0583 ZZ= -17.7693 XY= -0.6308 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9076 YY= -0.0983 ZZ= -0.8093 XY= -0.6308 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.8838 YYY= -0.0692 ZZZ= 0.0000 XYY= 1.5307 XXY= 0.6602 XXZ= 0.0000 XZZ= -0.1816 YZZ= 0.6389 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.3141 YYYY= -31.9867 ZZZZ= -16.2706 XXXY= 1.7909 XXXZ= -0.0000 YYYX= -5.2106 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -24.8398 XXZZ= -25.9024 YYZZ= -8.4738 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -1.2035 N-N= 6.697250594221D+01 E-N=-5.804772942039D+02 KE= 1.888048726425D+02 Symmetry A' KE= 1.803084285329D+02 Symmetry A" KE= 8.496444109527D+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 0.014451128 -0.000000000 0.028021819 2 8 0.023275587 0.000000000 -0.015113574 3 8 -0.036176615 -0.000000000 -0.028537748 4 1 0.000181742 -0.000000000 0.004672719 5 1 -0.001731841 -0.000000000 0.010956784 ------------------------------------------------------------------- Cartesian Forces: Max 0.036176615 RMS 0.016395729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045598953 RMS 0.020382545 Search for a local minimum. Step number 1 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.74643 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.36964 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.03345 D2 0.00000 0.00000 0.00000 0.00000 0.03345 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00235 ITU= 0 Eigenvalues --- 0.01272 0.03345 0.16000 0.16000 0.25000 Eigenvalues --- 0.34813 0.34813 0.36964 0.74643 RFO step: Lambda=-1.06737142D-02 EMin= 1.27165033D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07576786 RMS(Int)= 0.00120065 Iteration 2 RMS(Cart)= 0.00107238 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.87D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40940 -0.04365 0.00000 -0.05766 -0.05766 2.35175 R2 2.05980 -0.00218 0.00000 -0.00607 -0.00607 2.05373 R3 2.05980 -0.00398 0.00000 -0.01109 -0.01109 2.04871 R4 2.75900 -0.04560 0.00000 -0.11990 -0.11990 2.63910 A1 2.09440 0.00143 0.00000 0.00836 0.00836 2.10276 A2 2.09440 -0.01138 0.00000 -0.06666 -0.06666 2.02773 A3 2.09440 0.00995 0.00000 0.05830 0.05830 2.15270 A4 2.09440 -0.01828 0.00000 -0.07013 -0.07013 2.02427 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.045599 0.000450 NO RMS Force 0.020383 0.000300 NO Maximum Displacement 0.178382 0.001800 NO RMS Displacement 0.075585 0.001200 NO Predicted change in Energy=-5.500645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021965 0.000000 0.016423 2 8 0 -0.016459 -0.000000 1.260320 3 8 0 1.219458 0.000000 1.910604 4 1 0 0.975146 0.000000 -0.505641 5 1 0 -0.935713 -0.000000 -0.491707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.244490 0.000000 3 O 2.240962 1.396553 0.000000 4 H 1.086787 2.025314 2.428565 0.000000 5 H 1.084132 1.978541 3.227361 1.910909 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063052 -0.158932 0.000000 2 8 0 -0.000000 0.488121 0.000000 3 8 0 -1.175344 -0.266152 0.000000 4 1 0 1.046955 -1.245599 0.000000 5 1 0 1.977484 0.423440 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5075423 12.4166358 10.6429884 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4076100365 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 93 RedAO= T EigKep= 9.70D-04 NBF= 67 26 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385489/Gau-109859.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999960 -0.000000 0.000000 0.008983 Ang= 1.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-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=24325214. 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) = -189.647967452 A.U. after 11 cycles NFock= 11 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 -0.004696923 0.000000000 -0.009513552 2 8 0.022218104 -0.000000000 0.008859219 3 8 -0.016593120 0.000000000 -0.003602444 4 1 0.000123245 0.000000000 0.002828871 5 1 -0.001051307 0.000000000 0.001427905 ------------------------------------------------------------------- Cartesian Forces: Max 0.022218104 RMS 0.008100081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016362157 RMS 0.006416554 Search for a local minimum. Step number 2 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.16D-03 DEPred=-5.50D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 5.0454D-01 5.2556D-01 Trust test= 1.12D+00 RLast= 1.75D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.81366 R2 -0.00410 0.34778 R3 0.00536 -0.00038 0.34855 R4 -0.03662 -0.00624 -0.00369 0.26843 A1 -0.01317 -0.00008 -0.00113 -0.00551 0.16125 A2 0.00981 -0.00115 0.00073 -0.01319 -0.00274 A3 0.00336 0.00123 0.00040 0.01870 0.00149 A4 0.07997 -0.00067 0.00676 0.01663 -0.00937 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.16092 A3 0.00182 0.15669 A4 0.01556 -0.00620 0.31523 D1 0.00000 -0.00000 0.00000 0.03345 D2 0.00000 -0.00000 0.00000 0.00000 0.03345 D3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 D3 0.00235 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01175 0.03345 0.14896 0.16182 0.26188 Eigenvalues --- 0.31339 0.34826 0.34934 0.82887 RFO step: Lambda=-1.56207981D-03 EMin= 1.17516780D-02 Quartic linear search produced a step of 0.08770. Iteration 1 RMS(Cart)= 0.02460299 RMS(Int)= 0.00044702 Iteration 2 RMS(Cart)= 0.00063897 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.03D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35175 0.00508 -0.00506 0.00438 -0.00067 2.35107 R2 2.05373 -0.00125 -0.00053 -0.00414 -0.00467 2.04906 R3 2.04871 0.00026 -0.00097 0.00035 -0.00062 2.04809 R4 2.63910 -0.01636 -0.01051 -0.05301 -0.06353 2.57558 A1 2.10276 -0.00228 0.00073 -0.01520 -0.01446 2.08830 A2 2.02773 -0.00066 -0.00585 -0.00562 -0.01146 2.01627 A3 2.15270 0.00294 0.00511 0.02081 0.02592 2.17862 A4 2.02427 0.01198 -0.00615 0.04941 0.04326 2.06752 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.016362 0.000450 NO RMS Force 0.006417 0.000300 NO Maximum Displacement 0.045430 0.001800 NO RMS Displacement 0.024475 0.001200 NO Predicted change in Energy=-8.635730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027100 -0.000000 0.007532 2 8 0 0.007581 0.000000 1.251513 3 8 0 1.195464 -0.000000 1.919741 4 1 0 0.977733 -0.000000 -0.514037 5 1 0 -0.943482 0.000000 -0.474749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.244134 0.000000 3 O 2.240896 1.362936 0.000000 4 H 1.084314 2.014538 2.443498 0.000000 5 H 1.083801 1.970915 3.210712 1.921617 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065338 -0.177889 -0.000000 2 8 0 0.000000 0.464702 -0.000000 3 8 0 -1.175045 -0.225851 0.000000 4 1 0 1.037956 -1.261858 0.000000 5 1 0 1.970370 0.418385 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 79.6292598 12.4543008 10.7698567 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.0335537129 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 93 RedAO= T EigKep= 8.33D-04 NBF= 67 26 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385489/Gau-109859.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999952 -0.000000 0.000000 0.009840 Ang= 1.13 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-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=24325214. 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) = -189.649024054 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0031 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 -0.002404054 -0.000000000 -0.010766566 2 8 0.005386914 -0.000000000 0.011090962 3 8 -0.003986576 0.000000000 -0.000834978 4 1 0.000675215 -0.000000000 0.000131277 5 1 0.000328500 -0.000000000 0.000379305 ------------------------------------------------------------------- Cartesian Forces: Max 0.011090962 RMS 0.004404858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010233022 RMS 0.003446985 Search for a local minimum. Step number 3 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.06D-03 DEPred=-8.64D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 8.4853D-01 2.4996D-01 Trust test= 1.22D+00 RLast= 8.33D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.89441 R2 0.01109 0.34943 R3 0.00216 -0.00089 0.34855 R4 0.08030 0.00088 -0.00846 0.24061 A1 -0.00154 0.00039 -0.00148 -0.00993 0.16050 A2 0.02279 0.00035 0.00009 -0.00818 -0.00224 A3 -0.02125 -0.00075 0.00139 0.01811 0.00174 A4 0.03222 -0.00129 0.00794 0.04978 -0.00442 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.16193 A3 0.00031 0.15796 A4 0.01432 -0.00990 0.28565 D1 0.00000 -0.00000 0.00000 0.03345 D2 0.00000 0.00000 0.00000 0.00000 0.03345 D3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 D3 0.00235 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01145 0.03345 0.14352 0.16176 0.21687 Eigenvalues --- 0.31009 0.34837 0.35056 0.90788 RFO step: Lambda=-1.60861660D-04 EMin= 1.14514407D-02 Quartic linear search produced a step of 0.26863. Iteration 1 RMS(Cart)= 0.00898419 RMS(Int)= 0.00003887 Iteration 2 RMS(Cart)= 0.00005266 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.75D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35107 0.01023 -0.00018 0.01340 0.01322 2.36429 R2 2.04906 0.00053 -0.00125 0.00256 0.00130 2.05036 R3 2.04809 -0.00046 -0.00017 -0.00210 -0.00227 2.04582 R4 2.57558 -0.00388 -0.01707 -0.00522 -0.02228 2.55329 A1 2.08830 -0.00047 -0.00388 0.00052 -0.00336 2.08494 A2 2.01627 0.00004 -0.00308 -0.00040 -0.00348 2.01280 A3 2.17862 0.00043 0.00696 -0.00013 0.00684 2.18545 A4 2.06752 0.00316 0.01162 0.00124 0.01286 2.08039 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010233 0.000450 NO RMS Force 0.003447 0.000300 NO Maximum Displacement 0.014504 0.001800 NO RMS Displacement 0.008956 0.001200 NO Predicted change in Energy=-1.418386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028264 -0.000000 0.002701 2 8 0 0.015257 0.000000 1.253761 3 8 0 1.187816 -0.000000 1.925101 4 1 0 0.978491 -0.000000 -0.521037 5 1 0 -0.945430 0.000000 -0.470527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.251127 0.000000 3 O 2.245035 1.351145 0.000000 4 H 1.085004 2.019339 2.455078 0.000000 5 H 1.082601 1.973851 3.207768 1.924584 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068214 -0.192506 0.000000 2 8 0 0.000000 0.458829 -0.000000 3 8 0 -1.176786 -0.205075 0.000000 4 1 0 1.031968 -1.276905 0.000000 5 1 0 1.973030 0.401912 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8629769 12.4257612 10.7706896 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.1011905404 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 93 RedAO= T EigKep= 7.91D-04 NBF= 67 26 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385489/Gau-109859.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999979 -0.000000 0.000000 0.006420 Ang= 0.74 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=24325214. 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) = -189.649176591 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0031 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 -0.000243170 -0.000000000 -0.003635572 2 8 -0.000294509 0.000000000 0.002882285 3 8 0.000450045 -0.000000000 0.000353407 4 1 0.000006165 0.000000000 0.000243891 5 1 0.000081470 -0.000000000 0.000155989 ------------------------------------------------------------------- Cartesian Forces: Max 0.003635572 RMS 0.001213500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003234158 RMS 0.000998053 Search for a local minimum. Step number 4 out of a maximum of 21 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 4 DE= -1.53D-04 DEPred=-1.42D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 8.4853D-01 9.0671D-02 Trust test= 1.08D+00 RLast= 3.02D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.69302 R2 0.00485 0.34955 R3 0.00846 -0.00121 0.34869 R4 0.08188 -0.00641 -0.00881 0.27568 A1 0.00610 0.00065 -0.00218 -0.01122 0.16042 A2 0.01412 -0.00088 0.00052 -0.00940 -0.00254 A3 -0.02022 0.00024 0.00165 0.02062 0.00212 A4 -0.00890 -0.00207 0.01136 0.03011 -0.00504 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 D2 0.00000 -0.00000 0.00000 0.00000 -0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.16124 A3 0.00130 0.15658 A4 0.01401 -0.00897 0.29995 D1 0.00000 -0.00000 0.00000 0.03345 D2 0.00000 -0.00000 0.00000 0.00000 0.03345 D3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 D3 0.00235 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01137 0.03345 0.14397 0.16201 0.25122 Eigenvalues --- 0.31650 0.34959 0.35239 0.70944 RFO step: Lambda=-1.13312451D-05 EMin= 1.13686964D-02 Quartic linear search produced a step of 0.14862. Iteration 1 RMS(Cart)= 0.00143086 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.13D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36429 0.00323 0.00196 0.00275 0.00471 2.36900 R2 2.05036 -0.00011 0.00019 -0.00057 -0.00038 2.04998 R3 2.04582 -0.00014 -0.00034 -0.00022 -0.00055 2.04526 R4 2.55329 0.00057 -0.00331 0.00367 0.00036 2.55365 A1 2.08494 -0.00023 -0.00050 -0.00106 -0.00156 2.08338 A2 2.01280 0.00001 -0.00052 0.00006 -0.00045 2.01234 A3 2.18545 0.00022 0.00102 0.00100 0.00201 2.18747 A4 2.08039 0.00021 0.00191 -0.00105 0.00086 2.08125 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003234 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.002865 0.001800 NO RMS Displacement 0.001431 0.001200 NO Predicted change in Energy=-8.300736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027962 -0.000000 0.001185 2 8 0 0.015667 0.000000 1.254747 3 8 0 1.188207 -0.000000 1.926501 4 1 0 0.978522 -0.000000 -0.521534 5 1 0 -0.945961 0.000000 -0.470899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.253622 0.000000 3 O 2.247889 1.351334 0.000000 4 H 1.084803 2.020461 2.456998 0.000000 5 H 1.082307 1.975495 3.209703 1.925148 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069813 -0.194570 0.000000 2 8 0 -0.000000 0.458934 0.000000 3 8 0 -1.178060 -0.203092 -0.000000 4 1 0 1.031002 -1.278679 0.000000 5 1 0 1.974597 0.399363 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8100711 12.3984474 10.7492259 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.0390878946 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 93 RedAO= T EigKep= 7.92D-04 NBF= 67 26 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385489/Gau-109859.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000758 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=24325214. 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) = -189.649185596 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0031 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 0.000144747 -0.000000000 -0.000510004 2 8 -0.000181537 0.000000000 0.000409179 3 8 0.000034394 -0.000000000 -0.000129077 4 1 0.000027188 0.000000000 0.000110207 5 1 -0.000024791 0.000000000 0.000119696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510004 RMS 0.000187458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328264 RMS 0.000143518 Search for a local minimum. Step number 5 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.00D-06 DEPred=-8.30D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-03 DXNew= 8.4853D-01 1.6495D-02 Trust test= 1.08D+00 RLast= 5.50D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.64240 R2 0.01119 0.35027 R3 0.01399 -0.00131 0.34865 R4 0.08467 -0.00509 -0.00725 0.27049 A1 0.01928 0.00047 -0.00288 -0.01149 0.15909 A2 0.03066 -0.00051 0.00043 -0.00640 -0.00326 A3 -0.04994 0.00004 0.00244 0.01789 0.00417 A4 0.05868 -0.00190 0.01028 0.04882 -0.00659 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A4 D1 D2 A2 0.16266 A3 0.00060 0.15523 A4 0.02022 -0.01363 0.32428 D1 0.00000 -0.00000 0.00000 0.03345 D2 0.00000 -0.00000 0.00000 -0.00000 0.03345 D3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D3 D3 0.00235 ITU= 1 1 1 1 0 Eigenvalues --- 0.01135 0.03345 0.13431 0.16185 0.24674 Eigenvalues --- 0.32699 0.34875 0.35320 0.68122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-8.32226821D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20298 -0.20298 Iteration 1 RMS(Cart)= 0.00069055 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.89D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36900 0.00028 0.00096 -0.00024 0.00071 2.36972 R2 2.04998 -0.00003 -0.00008 -0.00004 -0.00012 2.04987 R3 2.04526 -0.00003 -0.00011 0.00001 -0.00010 2.04516 R4 2.55365 -0.00003 0.00007 -0.00036 -0.00029 2.55336 A1 2.08338 -0.00007 -0.00032 -0.00032 -0.00063 2.08274 A2 2.01234 -0.00009 -0.00009 -0.00047 -0.00056 2.01178 A3 2.18747 0.00016 0.00041 0.00079 0.00120 2.18867 A4 2.08125 -0.00033 0.00017 -0.00120 -0.00102 2.08022 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.001523 0.001800 YES RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-4.161148D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2536 -DE/DX = 0.0003 ! ! R2 R(1,4) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0823 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3513 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.3687 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 115.2986 -DE/DX = -0.0001 ! ! A3 A(4,1,5) 125.3327 -DE/DX = 0.0002 ! ! A4 A(1,2,3) 119.2466 -DE/DX = -0.0003 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027962 -0.000000 0.001185 2 8 0 0.015667 0.000000 1.254747 3 8 0 1.188207 -0.000000 1.926501 4 1 0 0.978522 -0.000000 -0.521534 5 1 0 -0.945961 0.000000 -0.470899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.253622 0.000000 3 O 2.247889 1.351334 0.000000 4 H 1.084803 2.020461 2.456998 0.000000 5 H 1.082307 1.975495 3.209703 1.925148 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069813 -0.194570 -0.000000 2 8 0 0.000000 0.458934 0.000000 3 8 0 -1.178060 -0.203092 -0.000000 4 1 0 1.031002 -1.278679 -0.000000 5 1 0 1.974597 0.399363 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8100711 12.3984474 10.7492259 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.30296 -19.13736 -10.29588 -1.22099 -0.92205 Alpha occ. eigenvalues -- -0.67841 -0.56796 -0.54673 -0.51483 -0.42301 Alpha occ. eigenvalues -- -0.26775 -0.26291 Alpha virt. eigenvalues -- -0.11081 -0.00170 0.02608 0.03899 0.05673 Alpha virt. eigenvalues -- 0.05805 0.10235 0.16960 0.19278 0.19676 Alpha virt. eigenvalues -- 0.19972 0.22200 0.22445 0.24482 0.25873 Alpha virt. eigenvalues -- 0.28883 0.36856 0.42015 0.49026 0.50768 Alpha virt. eigenvalues -- 0.54801 0.55471 0.63210 0.74225 0.77178 Alpha virt. eigenvalues -- 0.83106 0.91473 0.96956 1.01058 1.03760 Alpha virt. eigenvalues -- 1.07200 1.10146 1.11120 1.20004 1.28125 Alpha virt. eigenvalues -- 1.36791 1.45355 1.50917 1.54744 1.60383 Alpha virt. eigenvalues -- 1.61115 1.78658 1.84337 1.85560 1.95685 Alpha virt. eigenvalues -- 1.99247 2.19083 2.19159 2.32238 2.36446 Alpha virt. eigenvalues -- 2.44298 2.54966 2.70608 2.70706 2.75439 Alpha virt. eigenvalues -- 3.15126 3.21462 3.26820 3.33415 3.44596 Alpha virt. eigenvalues -- 3.87415 3.98531 4.76915 4.84143 4.99688 Alpha virt. eigenvalues -- 5.01878 5.47058 6.14213 6.69078 6.75851 Alpha virt. eigenvalues -- 6.77216 6.88025 6.88450 6.89343 6.94692 Alpha virt. eigenvalues -- 7.03689 7.16852 7.50510 23.95918 49.74629 Alpha virt. eigenvalues -- 49.87382 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.921508 0.322410 -0.078525 0.402572 0.410740 2 O 0.322410 7.503746 0.138956 -0.022819 -0.049948 3 O -0.078525 0.138956 8.354096 0.008142 0.008409 4 H 0.402572 -0.022819 0.008142 0.489713 -0.032399 5 H 0.410740 -0.049948 0.008409 -0.032399 0.515864 Mulliken charges: 1 1 C 0.021296 2 O 0.107656 3 O -0.431077 4 H 0.154791 5 H 0.147335 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.323421 2 O 0.107656 3 O -0.431077 Electronic spatial extent (au): = 134.3691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3810 Y= -0.3348 Z= 0.0000 Tot= 4.3937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8383 YY= -16.7376 ZZ= -17.6214 XY= -0.5830 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2274 YY= 0.3282 ZZ= -0.5556 XY= -0.5830 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0693 YYY= -0.1863 ZZZ= 0.0000 XYY= 1.3611 XXY= 0.8307 XXZ= 0.0000 XZZ= -0.6229 YZZ= 0.6846 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -110.4263 YYYY= -30.2203 ZZZZ= -16.0918 XXXY= 4.3295 XXXZ= -0.0000 YYYX= -2.1032 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -23.4769 XXZZ= -24.0432 YYZZ= -8.2271 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0201 N-N= 7.003908789457D+01 E-N=-5.866526363350D+02 KE= 1.890547927473D+02 Symmetry A' KE= 1.805802185198D+02 Symmetry A" KE= 8.474574227503D+00 B after Tr= 0.006746 -0.000000 0.060307 Rot= 0.999992 0.000000 -0.004057 -0.000000 Ang= -0.46 deg. Final structure in terms of initial Z-matrix: C O,1,B1 O,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Variables: B1=1.25362197 B2=1.35133395 B3=1.08480349 B4=1.08230732 A1=119.24662435 A2=119.36866752 A3=115.2986393 D1=0. D2=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H2O2\ESSELMAN\07-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CH2O2 formaldehyde-O-oxide\\0 ,1\C,0.0279622337,0.,0.001185329\O,0.0156667857,0.,1.2547469964\O,1.18 82070414,0.,1.9265005174\H,0.9785216169,0.,-0.5215339815\H,-0.94596058 82,0.,-0.4708988613\\Version=ES64L-G16RevC.01\State=1-A'\HF=-189.64918 56\RMSD=1.956e-09\RMSF=1.875e-04\Dipole=-0.7709487,0.,-1.5471902\Quadr upole=-0.1574108,-0.4130817,0.5704925,0.,-0.2383711,0.\PG=CS [SG(C1H2O 2)]\\@ The archive entry for this job was punched. A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 2 minutes 19.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 21:19:32 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-1704971/385489/Gau-109859.chk" -------------------------- CH2O2 formaldehyde-O-oxide -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0279622337,0.,0.001185329 O,0,0.0156667857,0.,1.2547469964 O,0,1.1882070414,0.,1.9265005174 H,0,0.9785216169,0.,-0.5215339815 H,0,-0.9459605882,0.,-0.4708988613 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2536 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0848 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0823 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3513 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.3687 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 115.2986 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.3327 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.2466 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 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 0.027962 0.000000 0.001185 2 8 0 0.015667 0.000000 1.254747 3 8 0 1.188207 -0.000000 1.926501 4 1 0 0.978522 -0.000000 -0.521534 5 1 0 -0.945961 0.000000 -0.470899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.253622 0.000000 3 O 2.247889 1.351334 0.000000 4 H 1.084803 2.020461 2.456998 0.000000 5 H 1.082307 1.975495 3.209703 1.925148 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069813 -0.194570 -0.000000 2 8 0 0.000000 0.458934 -0.000000 3 8 0 -1.178060 -0.203092 0.000000 4 1 0 1.031002 -1.278679 -0.000000 5 1 0 1.974597 0.399363 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8100711 12.3984474 10.7492259 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.0390878946 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 93 RedAO= T EigKep= 7.92D-04 NBF= 67 26 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385489/Gau-109859.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 (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=24325214. 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) = -189.649185596 A.U. after 1 cycles NFock= 1 Conv=0.37D-09 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 93 NOA= 12 NOB= 12 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.16446041D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=24273904. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 5.40D-15 5.56D-09 XBig12= 1.14D+02 1.00D+01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 5.40D-15 5.56D-09 XBig12= 6.56D+01 2.39D+00. 15 vectors produced by pass 2 Test12= 5.40D-15 5.56D-09 XBig12= 1.02D+00 2.31D-01. 15 vectors produced by pass 3 Test12= 5.40D-15 5.56D-09 XBig12= 3.13D-03 1.53D-02. 15 vectors produced by pass 4 Test12= 5.40D-15 5.56D-09 XBig12= 9.50D-06 6.31D-04. 14 vectors produced by pass 5 Test12= 5.40D-15 5.56D-09 XBig12= 1.55D-08 3.00D-05. 5 vectors produced by pass 6 Test12= 5.40D-15 5.56D-09 XBig12= 2.58D-11 1.57D-06. 2 vectors produced by pass 7 Test12= 5.40D-15 5.56D-09 XBig12= 3.29D-14 5.26D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 96 with 15 vectors. Isotropic polarizability for W= 0.000000 26.03 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 (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.30296 -19.13736 -10.29588 -1.22099 -0.92205 Alpha occ. eigenvalues -- -0.67841 -0.56796 -0.54673 -0.51483 -0.42301 Alpha occ. eigenvalues -- -0.26775 -0.26291 Alpha virt. eigenvalues -- -0.11081 -0.00170 0.02608 0.03899 0.05673 Alpha virt. eigenvalues -- 0.05805 0.10235 0.16960 0.19278 0.19676 Alpha virt. eigenvalues -- 0.19972 0.22200 0.22445 0.24482 0.25873 Alpha virt. eigenvalues -- 0.28883 0.36856 0.42015 0.49026 0.50768 Alpha virt. eigenvalues -- 0.54801 0.55471 0.63210 0.74225 0.77178 Alpha virt. eigenvalues -- 0.83106 0.91473 0.96956 1.01058 1.03760 Alpha virt. eigenvalues -- 1.07200 1.10146 1.11120 1.20004 1.28125 Alpha virt. eigenvalues -- 1.36791 1.45355 1.50917 1.54744 1.60383 Alpha virt. eigenvalues -- 1.61115 1.78658 1.84337 1.85560 1.95685 Alpha virt. eigenvalues -- 1.99247 2.19083 2.19159 2.32238 2.36446 Alpha virt. eigenvalues -- 2.44298 2.54966 2.70608 2.70706 2.75439 Alpha virt. eigenvalues -- 3.15126 3.21462 3.26820 3.33415 3.44596 Alpha virt. eigenvalues -- 3.87415 3.98531 4.76915 4.84143 4.99688 Alpha virt. eigenvalues -- 5.01878 5.47058 6.14213 6.69078 6.75851 Alpha virt. eigenvalues -- 6.77216 6.88025 6.88450 6.89343 6.94692 Alpha virt. eigenvalues -- 7.03689 7.16852 7.50510 23.95918 49.74629 Alpha virt. eigenvalues -- 49.87382 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.921508 0.322410 -0.078525 0.402572 0.410740 2 O 0.322410 7.503746 0.138956 -0.022819 -0.049948 3 O -0.078525 0.138956 8.354096 0.008142 0.008409 4 H 0.402572 -0.022819 0.008142 0.489713 -0.032399 5 H 0.410740 -0.049948 0.008409 -0.032399 0.515864 Mulliken charges: 1 1 C 0.021296 2 O 0.107656 3 O -0.431077 4 H 0.154791 5 H 0.147335 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.323421 2 O 0.107656 3 O -0.431077 APT charges: 1 1 C 0.063512 2 O 0.230390 3 O -0.473970 4 H 0.077286 5 H 0.102783 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.243581 2 O 0.230390 3 O -0.473970 Electronic spatial extent (au): = 134.3691 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3810 Y= -0.3348 Z= -0.0000 Tot= 4.3937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8383 YY= -16.7376 ZZ= -17.6214 XY= -0.5830 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2274 YY= 0.3282 ZZ= -0.5556 XY= -0.5830 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0693 YYY= -0.1863 ZZZ= -0.0000 XYY= 1.3611 XXY= 0.8307 XXZ= -0.0000 XZZ= -0.6229 YZZ= 0.6846 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -110.4263 YYYY= -30.2203 ZZZZ= -16.0918 XXXY= 4.3295 XXXZ= 0.0000 YYYX= -2.1032 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -23.4769 XXZZ= -24.0432 YYZZ= -8.2271 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0201 N-N= 7.003908789457D+01 E-N=-5.866526364819D+02 KE= 1.890547927637D+02 Symmetry A' KE= 1.805802185456D+02 Symmetry A" KE= 8.474574218091D+00 Exact polarizability: 44.068 0.097 19.517 -0.000 0.000 14.505 Approx polarizability: 93.558 -0.683 26.723 -0.000 0.000 19.218 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 --- -24.0143 -8.5299 0.0002 0.0005 0.0007 5.6990 Low frequencies --- 530.3950 673.3423 922.5066 Diagonal vibrational polarizability: 3.8373394 0.4144004 1.3146392 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 A' A" A' Frequencies -- 530.3950 673.3423 922.5066 Red. masses -- 3.1098 1.2262 6.6061 Frc consts -- 0.5154 0.3276 3.3123 IR Inten -- 0.0534 4.4057 106.0505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.07 0.00 -0.00 -0.00 0.01 -0.17 -0.05 -0.00 2 8 0.01 0.23 0.00 0.00 0.00 -0.10 -0.28 -0.20 -0.00 3 8 0.18 -0.15 -0.00 -0.00 -0.00 0.07 0.43 0.21 0.00 4 1 -0.77 -0.04 0.00 -0.00 -0.00 -0.47 0.20 -0.05 -0.00 5 1 0.09 -0.50 -0.00 0.00 -0.00 0.87 -0.57 0.50 0.00 4 5 6 A" A' A' Frequencies -- 946.2821 1245.5937 1404.0276 Red. masses -- 1.3661 1.6008 1.5691 Frc consts -- 0.7208 1.4633 1.8225 IR Inten -- 35.0423 18.7070 16.8025 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.17 -0.10 -0.13 0.00 0.09 -0.05 0.00 2 8 0.00 0.00 0.05 0.07 0.12 -0.00 -0.15 0.08 0.00 3 8 -0.00 -0.00 -0.01 -0.01 -0.04 0.00 0.02 0.00 -0.00 4 1 -0.00 0.00 0.81 0.75 -0.16 -0.00 0.63 -0.07 0.00 5 1 0.00 -0.00 0.56 -0.45 0.41 0.00 0.45 -0.59 -0.00 7 8 9 A' A' A' Frequencies -- 1545.0296 3116.0108 3267.8977 Red. masses -- 2.6469 1.0452 1.1287 Frc consts -- 3.7227 5.9791 7.1017 IR Inten -- 29.1318 3.3911 0.5513 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.17 0.00 0.05 -0.04 0.00 -0.06 -0.09 0.00 2 8 -0.14 0.11 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 8 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 -0.59 -0.16 0.00 0.02 0.77 0.00 0.02 0.63 0.00 5 1 -0.26 0.65 -0.00 -0.53 -0.35 -0.00 0.64 0.43 -0.00 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 46.00548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 22.333122 145.561871 167.894993 X 0.999695 -0.024683 0.000000 Y 0.024683 0.999695 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.87827 0.59503 0.51588 Rotational constants (GHZ): 80.81007 12.39845 10.74923 Zero-point vibrational energy 81651.6 (Joules/Mol) 19.51521 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 763.12 968.79 1327.28 1361.49 1792.13 (Kelvin) 2020.08 2222.95 4483.24 4701.78 Zero-point correction= 0.031099 (Hartree/Particle) Thermal correction to Energy= 0.034379 Thermal correction to Enthalpy= 0.035323 Thermal correction to Gibbs Free Energy= 0.007023 Sum of electronic and zero-point Energies= -189.618086 Sum of electronic and thermal Energies= -189.614807 Sum of electronic and thermal Enthalpies= -189.613863 Sum of electronic and thermal Free Energies= -189.642163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 21.573 9.281 59.563 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.404 Rotational 0.889 2.981 20.928 Vibrational 19.795 3.319 1.231 Vibration 1 0.885 1.183 0.586 Q Log10(Q) Ln(Q) Total Bot 0.588674D-03 -3.230125 -7.437638 Total V=0 0.118747D+12 11.074621 25.500258 Vib (Bot) 0.573910D-14 -14.241156 -32.791474 Vib (Bot) 1 0.301417D+00 -0.520833 -1.199262 Vib (V=0) 0.115768D+01 0.063590 0.146421 Vib (V=0) 1 0.108383D+01 0.034959 0.080497 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122650D+08 7.088668 16.322262 Rotational 0.836302D+04 3.922363 9.031575 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144738 -0.000000000 -0.000510023 2 8 -0.000181544 0.000000000 0.000409189 3 8 0.000034406 -0.000000000 -0.000129067 4 1 0.000027191 0.000000000 0.000110205 5 1 -0.000024791 0.000000000 0.000119695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510023 RMS 0.000187463 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000328256 RMS 0.000143520 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 R3 R4 A1 R1 0.62805 R2 0.01471 0.35661 R3 0.01500 -0.00114 0.36290 R4 0.08360 -0.00486 -0.00793 0.31009 A1 0.00967 0.00768 -0.00772 -0.00600 0.09584 A2 0.02160 -0.00838 0.00500 0.00040 -0.06365 A3 -0.03127 0.00070 0.00271 0.00560 -0.03219 A4 0.04435 -0.01135 0.00645 0.07829 -0.01743 D1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A2 A3 A4 D1 D2 A2 0.10139 A3 -0.03775 0.06994 A4 0.01435 0.00307 0.32043 D1 0.00000 0.00000 -0.00000 0.02583 D2 0.00000 -0.00000 0.00000 0.01916 0.02615 D3 -0.00000 0.00000 -0.00000 -0.00739 0.00774 D3 D3 0.01677 ITU= 0 Eigenvalues --- 0.02359 0.04516 0.10075 0.15831 0.23490 Eigenvalues --- 0.34379 0.36449 0.37934 0.66366 Angle between quadratic step and forces= 35.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00088408 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.35D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36900 0.00028 0.00000 0.00067 0.00067 2.36967 R2 2.04998 -0.00003 0.00000 -0.00015 -0.00015 2.04983 R3 2.04526 -0.00003 0.00000 -0.00011 -0.00011 2.04515 R4 2.55365 -0.00003 0.00000 -0.00006 -0.00006 2.55359 A1 2.08338 -0.00007 0.00000 -0.00095 -0.00095 2.08243 A2 2.01234 -0.00009 0.00000 -0.00078 -0.00078 2.01156 A3 2.18747 0.00016 0.00000 0.00173 0.00173 2.18920 A4 2.08125 -0.00033 0.00000 -0.00114 -0.00114 2.08011 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.001780 0.001800 YES RMS Displacement 0.000884 0.001200 YES Predicted change in Energy=-4.874058D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2536 -DE/DX = 0.0003 ! ! R2 R(1,4) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0823 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3513 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.3687 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 115.2986 -DE/DX = -0.0001 ! ! A3 A(4,1,5) 125.3327 -DE/DX = 0.0002 ! ! A4 A(1,2,3) 119.2466 -DE/DX = -0.0003 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 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 0.172863D+01 0.439374D+01 0.146559D+02 x -0.770949D+00 -0.195956D+01 -0.653637D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.154719D+01 -0.393256D+01 -0.131176D+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 0.260302D+02 0.385728D+01 0.429181D+01 aniso 0.274036D+02 0.406080D+01 0.451825D+01 xx 0.260610D+02 0.386184D+01 0.429688D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.145052D+02 0.214945D+01 0.239159D+01 zx 0.108557D+02 0.160865D+01 0.178987D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.375245D+02 0.556056D+01 0.618695D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.04629572 -0.00000000 -0.02557130 8 -1.03099724 -0.00000000 -2.13545546 8 0.38606049 0.00000000 -4.25985683 1 2.09459674 0.00000000 0.05741708 1 -1.20310534 -0.00000000 1.59371977 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.172863D+01 0.439374D+01 0.146559D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.172863D+01 0.439374D+01 0.146559D+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 0.260302D+02 0.385728D+01 0.429181D+01 aniso 0.274036D+02 0.406080D+01 0.451825D+01 xx 0.196744D+02 0.291545D+01 0.324388D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.145052D+02 0.214945D+01 0.239159D+01 zx -0.196124D+01 -0.290626D+00 -0.323365D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.439111D+02 0.650695D+01 0.723996D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H2O2\ESSELMAN\07-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\CH2O2 formaldehyde-O-oxide\\0,1\C,0.0279622337,0.,0.00118 5329\O,0.0156667857,0.,1.2547469964\O,1.1882070414,0.,1.9265005174\H,0 .9785216169,0.,-0.5215339815\H,-0.9459605882,0.,-0.4708988613\\Version =ES64L-G16RevC.01\State=1-A'\HF=-189.6491856\RMSD=3.690e-10\RMSF=1.875 e-04\ZeroPoint=0.0310995\Thermal=0.0343786\ETot=-189.614807\HTot=-189. 6138628\GTot=-189.6421631\Dipole=-0.7709486,0.,-1.5471901\DipoleDeriv= 0.3682299,0.,-0.1188356,0.,0.0193446,0.,-0.4159467,0.,-0.1970384,0.063 4772,0.,0.8136349,0.,-0.0361991,0.,0.4471449,0.,0.6638914,-0.4888437,0 .,-0.6958928,0.,-0.316162,0.,-0.0001626,0.,-0.6169058,0.0113981,0.,0.0 039665,0.,0.1469154,0.,-0.0493393,0.,0.0735442,0.0457384,0.,-0.002873, 0.,0.1861011,0.,0.0183038,0.,0.0765085\Polar=26.0610094,0.,14.5052069, 10.8557414,0.,37.5245038\Quadrupole=-0.1574108,-0.4130819,0.5704927,0. ,-0.2383708,0.\PG=CS [SG(C1H2O2)]\NImag=0\\0.73252626,0.,0.10220718,0. 01117106,0.,0.78550154,-0.13495427,0.,0.05494397,0.34201979,0.,-0.0433 2623,0.,0.,0.05193223,0.04708698,0.,-0.50809814,0.01515107,0.,0.653909 77,-0.00700727,0.,-0.07398721,-0.21775534,0.,-0.06410616,0.21920151,0. ,0.01029262,0.,0.,-0.02835940,0.,0.,0.01818029,-0.06706585,0.,-0.06597 375,-0.06030563,0.,-0.08274003,0.12803253,0.,0.14003607,-0.28401881,0. ,0.11514560,0.00746843,0.,0.00584275,-0.00032900,0.,-0.00250242,0.2837 0104,0.,-0.04152889,0.,0.,0.02746994,0.,0.,-0.01120230,0.,0.,0.0197053 6,0.10247593,0.,-0.11370044,0.03372219,0.,-0.03268918,0.00356319,0.,0. 00846457,-0.12923612,0.,0.12769621,-0.30654592,0.,-0.10727341,0.003221 39,0.,-0.00397463,0.00589010,0.,0.00184137,-0.00682167,0.,-0.01052519, 0.30425609,0.,-0.02764468,0.,0.,-0.00771655,0.,0.,0.01108880,0.,0.,0.0 0555589,0.,0.,0.01871654,-0.09366812,0.,-0.09772920,-0.04351159,0.,-0. 03038241,0.00649765,0.,0.00021315,0.01075020,0.,0.01022884,0.11993186, 0.,0.11766962\\-0.00014474,0.,0.00051002,0.00018154,0.,-0.00040919,-0. 00003441,0.,0.00012907,-0.00002719,0.,-0.00011021,0.00002479,0.,-0.000 11970\\\@ The archive entry for this job was punched. THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 1 minutes 22.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 21:19:38 2026.