Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395526/Gau-1518521.inp" -scrdir="/scratch/webmo-1704971/395526/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1518522. 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 6-Aug-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; ---- H2O2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H O 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 Variables: B1 0.96816 B2 1.45188 B3 0.96816 A1 100.49611 A2 100.49606 D1 118.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9682 estimate D2E/DX2 ! ! R2 R(2,3) 1.4519 estimate D2E/DX2 ! ! R3 R(3,4) 0.9682 estimate D2E/DX2 ! ! A1 A(1,2,3) 100.4961 estimate D2E/DX2 ! ! A2 A(2,3,4) 100.4961 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 118.0 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 1 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 0.968165 3 8 0 1.427587 0.000000 1.232652 4 1 0 1.519590 0.840535 1.704224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968165 0.000000 3 O 1.886117 1.451881 0.000000 4 H 2.433111 1.886116 0.968165 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.815993 0.902310 0.435821 2 8 0 0.000000 0.725940 -0.054478 3 8 0 -0.000000 -0.725940 -0.054478 4 1 0 -0.815993 -0.902310 0.435821 --------------------------------------------------------------------- Rotational constants (GHZ): 302.5295943 26.4837270 25.4708275 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 33 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7782901143 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 66 RedAO= T EigKep= 1.47D-03 NBF= 33 33 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 33 33 ExpMin= 8.45D-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 (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=16745108. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -151.606606133 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0029 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19342 -19.19337 -1.13229 -0.91365 -0.54603 Alpha occ. eigenvalues -- -0.50904 -0.43541 -0.34055 -0.29426 Alpha virt. eigenvalues -- -0.01360 0.02249 0.07332 0.14043 0.14392 Alpha virt. eigenvalues -- 0.17116 0.18539 0.18642 0.20142 0.25955 Alpha virt. eigenvalues -- 0.31293 0.46084 0.47573 0.91134 0.93100 Alpha virt. eigenvalues -- 0.94346 0.95029 1.01749 1.04230 1.07959 Alpha virt. eigenvalues -- 1.10992 1.24078 1.25752 1.32664 1.46320 Alpha virt. eigenvalues -- 1.65900 1.67497 1.67509 1.79203 1.81374 Alpha virt. eigenvalues -- 2.00405 2.04676 2.20994 2.37027 2.42501 Alpha virt. eigenvalues -- 2.55409 2.57570 2.83870 2.92052 4.72473 Alpha virt. eigenvalues -- 4.88024 4.92458 5.35488 5.53598 5.75031 Alpha virt. eigenvalues -- 6.68911 6.71774 6.74731 6.77258 6.90664 Alpha virt. eigenvalues -- 6.90700 6.98316 7.04620 7.11862 7.36407 Alpha virt. eigenvalues -- 49.79550 49.83605 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.509481 0.246890 -0.041031 0.005925 2 O 0.246890 7.970718 0.102156 -0.041031 3 O -0.041031 0.102156 7.970718 0.246890 4 H 0.005925 -0.041031 0.246890 0.509481 Mulliken charges: 1 1 H 0.278734 2 O -0.278734 3 O -0.278734 4 H 0.278734 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 O -0.000000 3 O -0.000000 Electronic spatial extent (au): = 67.0987 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 1.7409 Tot= 1.7409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.6671 YY= -11.6177 ZZ= -12.1952 XY= 3.1343 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4929 YY= -0.4577 ZZ= -1.0352 XY= 3.1343 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 1.1009 XYY= 0.0000 XXY= -0.0000 XXZ= 1.4280 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.9023 XYZ= 1.7380 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.0460 YYYY= -46.7427 ZZZZ= -12.0448 XXXY= 0.5265 XXXZ= -0.0000 YYYX= 1.4426 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.7898 XXZZ= -3.5875 YYZZ= -10.6700 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0372 N-N= 3.677829011430D+01 E-N=-4.324488147773D+02 KE= 1.511650403837D+02 Symmetry A KE= 7.741190957855D+01 Symmetry B KE= 7.375313080513D+01 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 1 0.000074306 0.000204298 0.000035171 2 8 -0.000130538 -0.000173447 0.000006630 3 8 0.000099712 -0.000108181 0.000159758 4 1 -0.000043480 0.000077329 -0.000201559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204298 RMS 0.000126270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367366 RMS 0.000171666 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.53754 R2 0.00000 0.38000 R3 0.00000 0.00000 0.53754 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00609 ITU= 0 Eigenvalues --- 0.00609 0.16000 0.16000 0.38000 0.53754 Eigenvalues --- 0.53754 RFO step: Lambda=-2.23391835D-05 EMin= 6.08519826D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02285761 RMS(Int)= 0.00047571 Iteration 2 RMS(Cart)= 0.00034065 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.10D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82957 -0.00004 0.00000 -0.00007 -0.00007 1.82950 R2 2.74366 0.00005 0.00000 0.00013 0.00013 2.74378 R3 1.82957 -0.00004 0.00000 -0.00007 -0.00007 1.82950 A1 1.75399 -0.00014 0.00000 -0.00085 -0.00085 1.75314 A2 1.75399 -0.00014 0.00000 -0.00085 -0.00085 1.75314 D1 2.05949 -0.00037 0.00000 -0.06015 -0.06015 1.99934 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000172 0.000300 YES Maximum Displacement 0.028694 0.001800 NO RMS Displacement 0.022877 0.001200 NO Predicted change in Energy=-1.121017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.005595 0.015184 0.002669 2 8 0 -0.000427 -0.012868 0.970374 3 8 0 1.425727 -0.008028 1.242789 4 1 0 1.516283 0.846247 1.689209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968130 0.000000 3 O 1.885527 1.451947 0.000000 4 H 2.411900 1.885527 0.968130 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.800978 0.901526 0.457490 2 8 0 0.000000 0.725974 -0.057186 3 8 0 -0.000000 -0.725974 -0.057186 4 1 0 -0.800978 -0.901526 0.457490 --------------------------------------------------------------------- Rotational constants (GHZ): 302.0454478 26.4283547 25.5354988 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 33 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7808551546 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 66 RedAO= T EigKep= 1.48D-03 NBF= 33 33 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 33 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395526/Gau-1518522.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001136 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) ExpMin= 8.45D-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=16745108. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -151.606610379 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0029 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 1 -0.000308676 -0.000123647 -0.000125784 2 8 0.000334235 -0.000047293 -0.000158813 3 8 -0.000320865 0.000169435 0.000086650 4 1 0.000295307 0.000001505 0.000197946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334235 RMS 0.000210381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567892 RMS 0.000347610 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.25D-06 DEPred=-1.12D-05 R= 3.79D-01 Trust test= 3.79D-01 RLast= 6.02D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.53814 R2 -0.00000 0.37990 R3 0.00060 -0.00000 0.53814 A1 0.00276 -0.00007 0.00276 0.17264 A2 0.00276 -0.00007 0.00276 0.01264 0.17264 D1 0.00192 0.00048 0.00192 0.00908 0.00908 D1 D1 0.00957 ITU= 0 0 Eigenvalues --- 0.00863 0.16000 0.18612 0.37990 0.53754 Eigenvalues --- 0.53884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.76733494D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67751 0.32249 Iteration 1 RMS(Cart)= 0.00803511 RMS(Int)= 0.00005276 Iteration 2 RMS(Cart)= 0.00003831 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.76D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82950 0.00012 0.00002 0.00011 0.00013 1.82963 R2 2.74378 0.00003 -0.00004 0.00009 0.00005 2.74383 R3 1.82950 0.00012 0.00002 0.00011 0.00013 1.82963 A1 1.75314 0.00057 0.00027 0.00184 0.00211 1.75525 A2 1.75314 0.00057 0.00027 0.00184 0.00211 1.75525 D1 1.99934 0.00022 0.01940 -0.00005 0.01935 2.01868 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.010465 0.001800 NO RMS Displacement 0.008031 0.001200 NO Predicted change in Energy=-3.384341D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.002760 0.009969 0.001148 2 8 0 -0.000222 -0.008981 0.969159 3 8 0 1.426266 -0.005115 1.239986 4 1 0 1.518373 0.844662 1.694747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968201 0.000000 3 O 1.887145 1.451975 0.000000 4 H 2.421172 1.887145 0.968201 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.805661 0.903564 0.450438 2 8 0 0.000000 0.725987 -0.056305 3 8 0 -0.000000 -0.725987 -0.056305 4 1 0 -0.805661 -0.903564 0.450438 --------------------------------------------------------------------- Rotational constants (GHZ): 302.4483784 26.4356540 25.5055727 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 33 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7750883773 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 66 RedAO= T EigKep= 1.48D-03 NBF= 33 33 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 33 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395526/Gau-1518522.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000228 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=16745108. 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) = -151.606613468 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0029 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 1 0.000062388 0.000003094 -0.000020811 2 8 0.000174895 0.000033919 0.000127420 3 8 -0.000178469 -0.000066568 -0.000108131 4 1 -0.000058814 0.000029555 0.000001521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178469 RMS 0.000093372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253242 RMS 0.000123287 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.09D-06 DEPred=-3.38D-06 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8727D-02 Trust test= 9.13D-01 RLast= 1.96D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.53691 R2 0.00468 0.39535 R3 -0.00063 0.00468 0.53691 A1 0.00112 0.03364 0.00112 0.19311 A2 0.00112 0.03364 0.00112 0.03311 0.19311 D1 0.00119 0.00610 0.00119 0.01045 0.01045 D1 D1 0.00947 ITU= 1 0 0 Eigenvalues --- 0.00844 0.16000 0.21456 0.40766 0.53666 Eigenvalues --- 0.53754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.50580185D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.74201 0.16206 0.09592 Iteration 1 RMS(Cart)= 0.00045786 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.15D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82963 0.00002 -0.00003 0.00006 0.00004 1.82967 R2 2.74383 -0.00025 -0.00003 -0.00046 -0.00049 2.74335 R3 1.82963 0.00002 -0.00003 0.00006 0.00004 1.82967 A1 1.75525 -0.00011 -0.00046 0.00004 -0.00042 1.75483 A2 1.75525 -0.00011 -0.00046 0.00004 -0.00042 1.75483 D1 2.01868 -0.00000 0.00078 -0.00001 0.00077 2.01945 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.000559 0.001800 YES RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-1.230051D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9682 -DE/DX = 0.0 ! ! R2 R(2,3) 1.452 -DE/DX = -0.0003 ! ! R3 R(3,4) 0.9682 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.5684 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.5684 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 115.6621 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.002760 0.009969 0.001148 2 8 0 -0.000222 -0.008981 0.969159 3 8 0 1.426266 -0.005115 1.239986 4 1 0 1.518373 0.844662 1.694747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968201 0.000000 3 O 1.887145 1.451975 0.000000 4 H 2.421172 1.887145 0.968201 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.805661 0.903564 0.450438 2 8 0 0.000000 0.725987 -0.056305 3 8 0 -0.000000 -0.725987 -0.056305 4 1 0 -0.805661 -0.903564 0.450438 --------------------------------------------------------------------- Rotational constants (GHZ): 302.4483784 26.4356540 25.5055727 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19357 -19.19351 -1.13233 -0.91371 -0.54717 Alpha occ. eigenvalues -- -0.50783 -0.43606 -0.33849 -0.29604 Alpha virt. eigenvalues -- -0.01377 0.02224 0.07328 0.14031 0.14390 Alpha virt. eigenvalues -- 0.17214 0.18441 0.18675 0.20094 0.26325 Alpha virt. eigenvalues -- 0.31284 0.46122 0.47504 0.91249 0.93125 Alpha virt. eigenvalues -- 0.94496 0.94966 1.01526 1.04240 1.08103 Alpha virt. eigenvalues -- 1.10676 1.23701 1.26036 1.32910 1.46137 Alpha virt. eigenvalues -- 1.66563 1.67266 1.67712 1.79292 1.80566 Alpha virt. eigenvalues -- 2.00059 2.05368 2.21193 2.36755 2.42014 Alpha virt. eigenvalues -- 2.55930 2.57495 2.84211 2.91603 4.72490 Alpha virt. eigenvalues -- 4.88219 4.92265 5.35609 5.53361 5.75097 Alpha virt. eigenvalues -- 6.68555 6.71845 6.74524 6.77722 6.90372 Alpha virt. eigenvalues -- 6.90901 6.98511 7.04344 7.11764 7.36511 Alpha virt. eigenvalues -- 49.79570 49.83592 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.510727 0.246869 -0.041282 0.005868 2 O 0.246869 7.969976 0.102254 -0.041282 3 O -0.041282 0.102254 7.969976 0.246869 4 H 0.005868 -0.041282 0.246869 0.510727 Mulliken charges: 1 1 H 0.277818 2 O -0.277818 3 O -0.277818 4 H 0.277818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 O -0.000000 3 O 0.000000 Electronic spatial extent (au): = 67.1106 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 1.7988 Tot= 1.7988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7596 YY= -11.6094 ZZ= -12.1209 XY= 3.0992 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4037 YY= -0.4461 ZZ= -0.9577 XY= 3.0992 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 1.1620 XYY= -0.0000 XXY= -0.0000 XXZ= 1.4431 XZZ= -0.0000 YZZ= -0.0000 YYZ= 1.9679 XYZ= 1.7735 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.1151 YYYY= -46.7412 ZZZZ= -12.0574 XXXY= 0.4704 XXXZ= -0.0000 YYYX= 1.4346 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -8.8540 XXZZ= -3.5616 YYZZ= -10.6196 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0739 N-N= 3.677508837733D+01 E-N=-4.324406122696D+02 KE= 1.511644726495D+02 Symmetry A KE= 7.741833380986D+01 Symmetry B KE= 7.374613883961D+01 B after Tr= -0.004831 0.013307 -0.002236 Rot= 0.999999 -0.000157 -0.001436 0.000848 Ang= -0.19 deg. Final structure in terms of initial Z-matrix: H O,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 Variables: B1=0.96820058 B2=1.45197461 B3=0.96820058 A1=100.56839991 A2=100.56839991 D1=115.66206498 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\H2O2\ESSELMAN\06-Aug-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\H2O2\\0,1\H,0.0027599034,0.0099 68739,0.0011482242\O,-0.000221912,-0.0089809666,0.9691587471\O,1.42626 59959,-0.0051149311,1.2399863155\H,1.5183734105,0.844662195,1.69474714 84\\Version=ES64L-G16RevC.01\State=1-A\HF=-151.6066135\RMSD=9.192e-09\ RMSF=9.337e-05\Dipole=0.0663984,0.6066102,-0.3583894\Quadrupole=-1.029 2062,-0.2399776,1.2691839,1.0201205,1.6678868,0.9879282\PG=C02 [X(H2O2 )]\\@ The archive entry for this job was punched. I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 1 minutes 17.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 19:27:39 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-1704971/395526/Gau-1518522.chk" ---- H2O2 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). H,0,0.0027599034,0.009968739,0.0011482242 O,0,-0.000221912,-0.0089809666,0.9691587471 O,0,1.4262659959,-0.0051149311,1.2399863155 H,0,1.5183734105,0.844662195,1.6947471484 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9682 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.452 calculate D2E/DX2 analytically ! ! R3 R(3,4) 0.9682 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 100.5684 calculate D2E/DX2 analytically ! ! A2 A(2,3,4) 100.5684 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) 115.6621 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 1 0 0.002760 0.009969 0.001148 2 8 0 -0.000222 -0.008981 0.969159 3 8 0 1.426266 -0.005115 1.239986 4 1 0 1.518373 0.844662 1.694747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968201 0.000000 3 O 1.887145 1.451975 0.000000 4 H 2.421172 1.887145 0.968201 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.805661 0.903564 0.450438 2 8 0 0.000000 0.725987 -0.056305 3 8 0 -0.000000 -0.725987 -0.056305 4 1 0 -0.805661 -0.903564 0.450438 --------------------------------------------------------------------- Rotational constants (GHZ): 302.4483784 26.4356540 25.5055727 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 33 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7750883773 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 66 RedAO= T EigKep= 1.48D-03 NBF= 33 33 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 33 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395526/Gau-1518522.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) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=16745108. 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) = -151.606613468 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 66 NOA= 9 NOB= 9 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coefficient is 0.13342778D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=16692801. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 5.70D-15 1.11D-08 XBig12= 1.09D+01 2.11D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.70D-15 1.11D-08 XBig12= 2.16D+00 5.01D-01. 9 vectors produced by pass 2 Test12= 5.70D-15 1.11D-08 XBig12= 4.31D-02 6.13D-02. 9 vectors produced by pass 3 Test12= 5.70D-15 1.11D-08 XBig12= 2.49D-04 4.87D-03. 9 vectors produced by pass 4 Test12= 5.70D-15 1.11D-08 XBig12= 1.05D-06 2.18D-04. 9 vectors produced by pass 5 Test12= 5.70D-15 1.11D-08 XBig12= 2.50D-09 1.15D-05. 4 vectors produced by pass 6 Test12= 5.70D-15 1.11D-08 XBig12= 4.73D-12 5.02D-07. 2 vectors produced by pass 7 Test12= 5.70D-15 1.11D-08 XBig12= 6.79D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 60 with 9 vectors. Isotropic polarizability for W= 0.000000 13.20 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) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19357 -19.19351 -1.13233 -0.91371 -0.54717 Alpha occ. eigenvalues -- -0.50783 -0.43606 -0.33849 -0.29604 Alpha virt. eigenvalues -- -0.01377 0.02224 0.07328 0.14031 0.14390 Alpha virt. eigenvalues -- 0.17214 0.18441 0.18675 0.20094 0.26325 Alpha virt. eigenvalues -- 0.31284 0.46122 0.47504 0.91249 0.93125 Alpha virt. eigenvalues -- 0.94496 0.94966 1.01526 1.04240 1.08103 Alpha virt. eigenvalues -- 1.10676 1.23701 1.26036 1.32910 1.46137 Alpha virt. eigenvalues -- 1.66563 1.67266 1.67712 1.79292 1.80566 Alpha virt. eigenvalues -- 2.00059 2.05368 2.21193 2.36755 2.42014 Alpha virt. eigenvalues -- 2.55930 2.57495 2.84211 2.91603 4.72490 Alpha virt. eigenvalues -- 4.88219 4.92265 5.35609 5.53361 5.75097 Alpha virt. eigenvalues -- 6.68555 6.71845 6.74524 6.77722 6.90372 Alpha virt. eigenvalues -- 6.90901 6.98511 7.04344 7.11764 7.36511 Alpha virt. eigenvalues -- 49.79570 49.83592 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.510727 0.246869 -0.041282 0.005868 2 O 0.246869 7.969976 0.102254 -0.041282 3 O -0.041282 0.102254 7.969976 0.246869 4 H 0.005868 -0.041282 0.246869 0.510727 Mulliken charges: 1 1 H 0.277818 2 O -0.277818 3 O -0.277818 4 H 0.277818 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 O -0.000000 3 O -0.000000 APT charges: 1 1 H 0.257032 2 O -0.257032 3 O -0.257032 4 H 0.257032 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 O -0.000000 3 O -0.000000 Electronic spatial extent (au): = 67.1106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.7988 Tot= 1.7988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7596 YY= -11.6094 ZZ= -12.1209 XY= 3.0992 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4037 YY= -0.4461 ZZ= -0.9577 XY= 3.0992 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1620 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4431 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.9679 XYZ= 1.7735 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.1151 YYYY= -46.7412 ZZZZ= -12.0574 XXXY= 0.4704 XXXZ= -0.0000 YYYX= 1.4346 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -8.8540 XXZZ= -3.5616 YYZZ= -10.6196 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0739 N-N= 3.677508837733D+01 E-N=-4.324406127551D+02 KE= 1.511644729520D+02 Symmetry A KE= 7.741833400884D+01 Symmetry B KE= 7.374613894319D+01 Exact polarizability: 11.879 1.629 16.898 -0.000 -0.000 10.826 Approx polarizability: 15.024 1.804 23.230 -0.000 0.000 13.061 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 --- -30.2128 0.0010 0.0015 0.0017 15.1312 16.5417 Low frequencies --- 393.7992 945.3174 1322.3147 Diagonal vibrational polarizability: 0.0885347 1.4599797 34.2122269 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 B Frequencies -- 393.7992 945.3173 1322.3147 Red. masses -- 1.0830 14.5488 1.1036 Frc consts -- 0.0990 7.6600 1.1369 IR Inten -- 196.7925 1.0797 93.1658 Atom AN X Y Z X Y Z X Y Z 1 1 -0.37 0.02 0.60 0.02 -0.02 0.22 -0.09 0.70 -0.06 2 8 0.03 -0.01 -0.04 -0.00 0.67 -0.01 0.01 -0.04 0.04 3 8 -0.03 0.01 -0.04 0.00 -0.67 -0.01 0.01 -0.04 -0.04 4 1 0.37 -0.02 0.60 -0.02 0.02 0.22 -0.09 0.70 0.06 4 5 6 A B A Frequencies -- 1446.9718 3769.1393 3769.8335 Red. masses -- 1.0884 1.0675 1.0699 Frc consts -- 1.3427 8.9349 8.9584 IR Inten -- 0.1378 60.5032 14.6972 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.70 -0.08 0.59 0.12 0.37 0.59 0.12 0.37 2 8 0.05 0.00 0.01 -0.04 -0.01 -0.02 -0.04 -0.01 -0.02 3 8 -0.05 -0.00 0.01 -0.04 -0.01 0.02 0.04 0.01 -0.02 4 1 0.03 -0.70 -0.08 0.59 0.12 -0.37 -0.59 -0.12 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 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 Molecular mass: 34.00548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.967105 68.269210 70.758701 X 0.084406 0.996431 -0.000000 Y 0.996431 -0.084406 -0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 14.51523 1.26871 1.22407 Rotational constants (GHZ): 302.44838 26.43565 25.50557 Zero-point vibrational energy 69666.8 (Joules/Mol) 16.65076 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 566.59 1360.10 1902.52 2081.87 5422.95 (Kelvin) 5423.95 Zero-point correction= 0.026535 (Hartree/Particle) Thermal correction to Energy= 0.029744 Thermal correction to Enthalpy= 0.030689 Thermal correction to Gibbs Free Energy= 0.004902 Sum of electronic and zero-point Energies= -151.580079 Sum of electronic and thermal Energies= -151.576869 Sum of electronic and thermal Enthalpies= -151.575925 Sum of electronic and thermal Free Energies= -151.601712 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.665 8.114 54.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.503 Rotational 0.889 2.981 16.629 Vibrational 16.887 2.152 1.142 Vibration 1 0.761 1.483 0.986 Q Log10(Q) Ln(Q) Total Bot 0.556439D-02 -2.254583 -5.191368 Total V=0 0.892297D+10 9.950510 22.911895 Vib (Bot) 0.742917D-12 -12.129060 -27.928192 Vib (Bot) 1 0.454651D+00 -0.342322 -0.788225 Vib (V=0) 0.119133D+01 0.076033 0.175071 Vib (V=0) 1 0.117580D+01 0.070334 0.161950 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779430D+07 6.891777 15.868904 Rotational 0.960948D+03 2.982700 6.867920 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000062388 0.000003091 -0.000020812 2 8 0.000174930 0.000033917 0.000127420 3 8 -0.000178503 -0.000066563 -0.000108132 4 1 -0.000058814 0.000029555 0.000001525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178503 RMS 0.000093382 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000253273 RMS 0.000123295 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 A1 A2 R1 0.50923 R2 -0.00398 0.30988 R3 -0.00031 -0.00398 0.50923 A1 -0.00423 0.06949 0.00031 0.22314 A2 0.00031 0.06949 -0.00423 0.02059 0.22314 D1 0.00209 -0.00155 0.00209 0.00848 0.00848 D1 D1 0.00975 ITU= 0 Eigenvalues --- 0.00895 0.17379 0.20248 0.38023 0.50930 Eigenvalues --- 0.50960 Angle between quadratic step and forces= 6.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042598 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.64D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82963 0.00002 0.00000 0.00003 0.00003 1.82967 R2 2.74383 -0.00025 0.00000 -0.00070 -0.00070 2.74314 R3 1.82963 0.00002 0.00000 0.00003 0.00003 1.82967 A1 1.75525 -0.00011 0.00000 -0.00027 -0.00027 1.75498 A2 1.75525 -0.00011 0.00000 -0.00027 -0.00027 1.75498 D1 2.01868 -0.00000 0.00000 -0.00007 -0.00007 2.01862 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.000483 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-1.196946D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9682 -DE/DX = 0.0 ! ! R2 R(2,3) 1.452 -DE/DX = -0.0003 ! ! R3 R(3,4) 0.9682 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.5684 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.5684 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 115.6621 -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 0.707692D+00 0.179877D+01 0.600006D+01 x 0.663984D-01 0.168768D+00 0.562949D+00 y 0.606610D+00 0.154185D+01 0.514305D+01 z -0.358389D+00 -0.910935D+00 -0.303855D+01 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 0.132013D+02 0.195623D+01 0.217659D+01 aniso 0.628800D+01 0.931786D+00 0.103675D+01 xx 0.161983D+02 0.240034D+01 0.267073D+01 yx 0.751796D+00 0.111405D+00 0.123954D+00 yy 0.111101D+02 0.164635D+01 0.183182D+01 zx 0.226775D+01 0.336046D+00 0.373901D+00 zy 0.619725D+00 0.918338D-01 0.102179D+00 zz 0.122954D+02 0.182199D+01 0.202724D+01 ---------------------------------------------------------------------- Dipole orientation: 1 0.00438286 -0.01123159 0.01553797 8 0.17232250 -1.56118276 -0.94206735 8 2.89986963 -1.85970178 -0.94206735 1 3.06780927 -3.40965295 0.01553797 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.707692D+00 0.179877D+01 0.600006D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.707692D+00 0.179877D+01 0.600006D+01 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 0.132013D+02 0.195623D+01 0.217659D+01 aniso 0.628800D+01 0.931786D+00 0.103675D+01 xx 0.164864D+02 0.244304D+01 0.271825D+01 yx -0.213283D+01 -0.316052D+00 -0.351656D+00 yy 0.122911D+02 0.182135D+01 0.202652D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.108263D+02 0.160429D+01 0.178502D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\H2O2\ESSELMAN\06-Aug-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\H2O2\\0,1\H,0.0027599034,0.009968739,0.0011482242\O,-0.0002 21912,-0.0089809666,0.9691587471\O,1.4262659959,-0.0051149311,1.239986 3155\H,1.5183734105,0.844662195,1.6947471484\\Version=ES64L-G16RevC.01 \State=1-A\HF=-151.6066135\RMSD=1.167e-09\RMSF=9.338e-05\ZeroPoint=0.0 265347\Thermal=0.0297445\ETot=-151.576869\HTot=-151.5759248\GTot=-151. 6017119\Dipole=0.0663984,0.6066101,-0.3583894\DipoleDeriv=0.2184989,-0 .0090909,0.0266703,-0.0023242,0.3656019,0.005909,0.0488962,0.0094774,0 .1869951,-0.2088163,0.0063289,-0.0264203,0.0902491,-0.3957198,-0.00073 88,-0.1051948,-0.0314425,-0.1665598,-0.2403259,-0.0306311,0.0159456,-0 .1369789,-0.1793724,0.0589985,0.0567591,0.0938574,-0.3513977,0.2306433 ,0.0333931,-0.0161956,0.0490541,0.2094903,-0.0641687,-0.0004605,-0.071 8922,0.3309624\Polar=16.1982678,0.7517956,11.1101451,2.2677491,0.61972 49,12.295388\Quadrupole=-1.0292065,-0.2399775,1.269184,1.0201206,1.667 8868,0.9879282\PG=C02 [X(H2O2)]\NImag=0\\0.06662398,0.00305264,0.00317 434,-0.00365416,-0.00875528,0.50906299,-0.03787786,-0.00405049,0.00010 912,0.29594338,-0.00038339,-0.00184142,0.00883195,0.02134580,0.0240459 5,0.05592812,0.01109355,-0.51118900,0.03170324,0.00639479,0.57396937,- 0.02313398,0.00317893,0.00354861,-0.23167145,0.01529071,-0.05813974,0. 29039774,-0.00466863,-0.00208445,-0.00092094,-0.02332123,-0.02968063,- 0.02371872,0.01848982,0.43472827,-0.04932954,0.00112045,0.00309781,-0. 03428691,-0.01421160,-0.05957773,0.08419933,0.22794517,0.16883270,-0.0 0561215,-0.00218108,-0.00000358,-0.02639407,-0.03625311,-0.02949162,-0 .03559232,0.00950005,-0.00058288,0.06759854,0.00199939,0.00075153,0.00 084427,0.00602592,0.00747610,0.00623037,-0.03695946,-0.40296318,-0.214 85403,0.02893415,0.39473555,-0.00294442,-0.00345873,-0.00097180,0.0024 7455,-0.00101514,-0.00320264,-0.02960820,-0.20330552,-0.11235279,0.030 07808,0.20777939,0.11652723\\-0.00006239,-0.00000309,0.00002081,-0.000 17493,-0.00003392,-0.00012742,0.00017850,0.00006656,0.00010813,0.00005 881,-0.00002955,-0.00000152\\\@ The archive entry for this job was punched. EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 19:27:43 2026.