Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556906/Gau-12703.inp" -scrdir="/scratch/webmo-13362/556906/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12704. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=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; --- H2O --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 1.05 B2 1.05 A1 109.47122 1 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.05 estimate D2E/DX2 ! ! R2 R(1,3) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 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 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.050000 3 1 0 0.989949 0.000000 -0.350000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.050000 0.000000 3 H 1.050000 1.714643 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.121244 2 1 0 -0.000000 0.857321 -0.484974 3 1 0 -0.000000 -0.857321 -0.484974 --------------------------------------------------------------------- Rotational constants (GHZ): 768.2279801 341.1259214 236.2298246 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.3722751546 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 19 RedAO= T EigKep= 2.59D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=10375001. 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) = -76.3972993737 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0110 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14820 -0.96223 -0.49686 -0.35550 -0.28406 Alpha virt. eigenvalues -- 0.03780 0.12024 0.75895 0.76734 0.89286 Alpha virt. eigenvalues -- 0.89462 1.06255 1.15711 1.75991 1.76202 Alpha virt. eigenvalues -- 1.79767 2.19639 2.44017 3.52078 Condensed to atoms (all electrons): 1 2 3 1 O 8.310528 0.223036 0.223036 2 H 0.223036 0.413793 -0.015130 3 H 0.223036 -0.015130 0.413793 Mulliken charges: 1 1 O -0.756601 2 H 0.378301 3 H 0.378301 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 20.2993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.0157 Tot= 2.0157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3574 YY= -3.8871 ZZ= -6.1738 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5513 YY= 1.9190 ZZ= -0.3677 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9919 XYY= -0.0000 XXY= 0.0000 XXZ= -0.2460 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.4298 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.3976 YYYY= -6.6396 ZZZZ= -6.7194 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2.3912 XXZZ= -2.0705 YYZZ= -1.8868 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.372275154558D+00 E-N=-1.972281551955D+02 KE= 7.556852729753D+01 Symmetry A1 KE= 6.759319909884D+01 Symmetry A2 KE= 8.939552781672D-35 Symmetry B1 KE= 4.614298038352D+00 Symmetry B2 KE= 3.361030160347D+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 8 0.040876298 0.000000000 0.028903908 2 1 0.012652324 -0.000000000 -0.061248949 3 1 -0.053528622 -0.000000000 0.032345041 ------------------------------------------------------------------- Cartesian Forces: Max 0.061248949 RMS 0.033877783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061248949 RMS 0.052067659 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.39877 R2 0.00000 0.39877 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.39877 0.39877 RFO step: Lambda=-2.13352655D-02 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16207464 RMS(Int)= 0.00743366 Iteration 2 RMS(Cart)= 0.00530528 RMS(Int)= 0.00002658 Iteration 3 RMS(Cart)= 0.00002960 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.66D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98421 -0.06125 0.00000 -0.14580 -0.14580 1.83842 R2 1.98421 -0.06125 0.00000 -0.14580 -0.14580 1.83842 A1 1.91063 -0.02510 0.00000 -0.13844 -0.13844 1.77219 Item Value Threshold Converged? Maximum Force 0.061249 0.000450 NO RMS Force 0.052068 0.000300 NO Maximum Displacement 0.163367 0.001800 NO RMS Displacement 0.160278 0.001200 NO Predicted change in Energy=-1.132561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.004928 -0.000000 -0.003484 2 1 0 0.062361 -0.000000 0.967034 3 1 0 0.932516 0.000000 -0.263550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.972848 0.000000 3 H 0.972848 1.507151 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.123054 2 1 0 0.000000 0.753576 -0.492216 3 1 0 -0.000000 -0.753576 -0.492216 --------------------------------------------------------------------- Rotational constants (GHZ): 745.7880044 441.5178760 277.3326917 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0542503384 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 19 RedAO= T EigKep= 2.29D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/556906/Gau-12704.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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=10375001. 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) = -76.4088193120 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0079 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 8 0.007073520 0.000000000 0.005001734 2 1 -0.003540985 -0.000000000 -0.002494891 3 1 -0.003532534 -0.000000000 -0.002506843 ------------------------------------------------------------------- Cartesian Forces: Max 0.007073520 RMS 0.003536762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006176973 RMS 0.004207244 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.15D-02 DEPred=-1.13D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 5.0454D-01 7.4506D-01 Trust test= 1.02D+00 RLast= 2.48D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.38998 R2 -0.00879 0.38998 A1 0.02123 0.02123 0.18123 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17682 0.38560 0.39877 RFO step: Lambda=-2.72693733D-04 EMin= 1.76819228D-01 Quartic linear search produced a step of -0.00216. Iteration 1 RMS(Cart)= 0.01862994 RMS(Int)= 0.00026509 Iteration 2 RMS(Cart)= 0.00026930 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.58D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83842 -0.00273 0.00031 -0.00956 -0.00925 1.82917 R2 1.83842 -0.00273 0.00031 -0.00956 -0.00925 1.82917 A1 1.77219 0.00618 0.00030 0.03575 0.03605 1.80824 Item Value Threshold Converged? Maximum Force 0.006177 0.000450 NO RMS Force 0.004207 0.000300 NO Maximum Displacement 0.017186 0.001800 NO RMS Displacement 0.018501 0.001200 NO Predicted change in Energy=-1.370371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.004167 -0.000000 0.002947 2 1 0 0.053702 -0.000000 0.969634 3 1 0 0.932080 0.000000 -0.272580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.967955 0.000000 3 H 0.967955 1.521395 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.119712 2 1 0 0.000000 0.760697 -0.478850 3 1 0 -0.000000 -0.760697 -0.478850 --------------------------------------------------------------------- Rotational constants (GHZ): 788.0041928 433.2895461 279.5674523 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0949581410 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 19 RedAO= T EigKep= 2.27D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/556906/Gau-12704.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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=10375001. 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) = -76.4089527456 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0077 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 8 -0.000614829 0.000000000 -0.000434750 2 1 -0.000089765 -0.000000000 0.000779073 3 1 0.000704595 -0.000000000 -0.000344322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779073 RMS 0.000446847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773458 RMS 0.000646168 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.33D-04 DEPred=-1.37D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 8.4853D-01 1.1504D-01 Trust test= 9.74D-01 RLast= 3.83D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.40795 R2 0.00919 0.40795 A1 0.00970 0.00970 0.16975 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16899 0.39877 0.41790 RFO step: Lambda=-2.98569766D-06 EMin= 1.68994714D-01 Quartic linear search produced a step of -0.02079. Iteration 1 RMS(Cart)= 0.00172310 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.70D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82917 0.00077 0.00019 0.00164 0.00183 1.83100 R2 1.82917 0.00077 0.00019 0.00164 0.00183 1.83100 A1 1.80824 0.00024 -0.00075 0.00193 0.00118 1.80942 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.001772 0.001800 YES RMS Displacement 0.001723 0.001200 NO Predicted change in Energy=-1.553357D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.004086 -0.000000 0.002890 2 1 0 0.053100 -0.000000 0.970571 3 1 0 0.932763 0.000000 -0.273461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.968922 0.000000 3 H 0.968922 1.523622 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.119742 2 1 0 0.000000 0.761811 -0.478968 3 1 0 -0.000000 -0.761811 -0.478968 --------------------------------------------------------------------- Rotational constants (GHZ): 787.6144991 432.0236432 278.9910167 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0857204424 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 19 RedAO= T EigKep= 2.27D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/556906/Gau-12704.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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=10375001. 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) = -76.4089538952 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0078 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 8 0.000132767 0.000000000 0.000093881 2 1 0.000037533 -0.000000000 -0.000193901 3 1 -0.000170300 -0.000000000 0.000100020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193901 RMS 0.000107731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191754 RMS 0.000164355 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.15D-06 DEPred=-1.55D-06 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-03 DXNew= 8.4853D-01 8.5240D-03 Trust test= 7.40D-01 RLast= 2.84D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.45364 R2 0.05487 0.45364 A1 0.03050 0.03050 0.17948 ITU= 1 1 1 0 Eigenvalues --- 0.17392 0.39877 0.51407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.67614634D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78620 0.21380 Iteration 1 RMS(Cart)= 0.00039567 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.94D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83100 -0.00019 -0.00039 0.00004 -0.00036 1.83064 R2 1.83100 -0.00019 -0.00039 0.00004 -0.00036 1.83064 A1 1.80942 -0.00009 -0.00025 -0.00011 -0.00036 1.80906 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000164 0.000300 YES Maximum Displacement 0.000403 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-8.380732D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 -DE/DX = -0.0002 ! ! R2 R(1,3) 0.9689 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 103.6721 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.004086 -0.000000 0.002890 2 1 0 0.053100 -0.000000 0.970571 3 1 0 0.932763 0.000000 -0.273461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.968922 0.000000 3 H 0.968922 1.523622 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.119742 2 1 0 0.000000 0.761811 -0.478968 3 1 0 -0.000000 -0.761811 -0.478968 --------------------------------------------------------------------- Rotational constants (GHZ): 787.6144991 432.0236432 278.9910167 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13819 -0.99778 -0.51709 -0.37216 -0.29117 Alpha virt. eigenvalues -- 0.06255 0.14805 0.77245 0.86068 0.89079 Alpha virt. eigenvalues -- 0.89505 1.06576 1.19333 1.72920 1.74640 Alpha virt. eigenvalues -- 1.77986 2.28034 2.57680 3.55184 Condensed to atoms (all electrons): 1 2 3 1 O 8.289255 0.242527 0.242527 2 H 0.242527 0.393700 -0.023382 3 H 0.242527 -0.023382 0.393700 Mulliken charges: 1 1 O -0.774309 2 H 0.387155 3 H 0.387155 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 Electronic spatial extent (au): = 19.1890 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.0951 Tot= 2.0951 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2043 YY= -4.2854 ZZ= -5.9904 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3776 YY= 1.5413 ZZ= -0.1637 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2165 XYY= -0.0000 XXY= -0.0000 XXZ= -0.3234 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.2134 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2147 YYYY= -6.0622 ZZZZ= -6.2956 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2.1180 XXZZ= -1.9682 YYZZ= -1.7419 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.085720442359D+00 E-N=-1.987514708518D+02 KE= 7.581880959573D+01 Symmetry A1 KE= 6.765902441851D+01 Symmetry A2 KE= 4.955237865208D-35 Symmetry B1 KE= 4.599950313176D+00 Symmetry B2 KE= 3.559834864039D+00 B after Tr= -0.005406 0.000000 -0.003822 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 Variables: B1=0.96892227 B2=0.96892227 A1=103.67209257 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\H2O1\BESSELMAN\18-Jan-2021\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\H2O\\0,1\O,0.004086442 4,0.,0.0028895512\H,0.0530997056,0.,0.9705713495\H,0.9327633456,0.,-0. 2734609006\\Version=ES64L-G16RevC.01\State=1-A1\HF=-76.4089539\RMSD=4. 089e-09\RMSF=1.077e-04\Dipole=0.6730217,0.,0.4758982\Quadrupole=0.3008 301,-1.0241995,0.7233694,0.,-0.5975608,0.\PG=C02V [C2(O1),SGV(H2)]\\@ The archive entry for this job was punched. IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 1 minutes 0.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 16:10:50 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/556906/Gau-12704.chk" --- H2O --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.0040864424,0.,0.0028895512 H,0,0.0530997056,0.,0.9705713495 H,0,0.9327633456,0.,-0.2734609006 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9689 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 103.6721 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 8 0 0.004086 -0.000000 0.002890 2 1 0 0.053100 -0.000000 0.970571 3 1 0 0.932763 0.000000 -0.273461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.968922 0.000000 3 H 0.968922 1.523622 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.000000 0.119742 2 1 0 -0.000000 0.761811 -0.478968 3 1 0 -0.000000 -0.761811 -0.478968 --------------------------------------------------------------------- Rotational constants (GHZ): 787.6144991 432.0236432 278.9910167 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0857204424 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 19 RedAO= T EigKep= 2.27D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/556906/Gau-12704.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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=10375001. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -76.4089538952 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0078 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 19 NBasis= 19 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 19 NOA= 5 NOB= 5 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=10335741. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 7.78D-16 1.11D-08 XBig12= 3.33D+00 1.28D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.78D-16 1.11D-08 XBig12= 3.39D-01 2.91D-01. 9 vectors produced by pass 2 Test12= 7.78D-16 1.11D-08 XBig12= 2.95D-03 2.76D-02. 9 vectors produced by pass 3 Test12= 7.78D-16 1.11D-08 XBig12= 2.73D-06 8.51D-04. 7 vectors produced by pass 4 Test12= 7.78D-16 1.11D-08 XBig12= 1.05D-09 1.64D-05. 2 vectors produced by pass 5 Test12= 7.78D-16 1.11D-08 XBig12= 2.75D-13 1.96D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 45 with 9 vectors. Isotropic polarizability for W= 0.000000 5.22 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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13819 -0.99778 -0.51709 -0.37216 -0.29117 Alpha virt. eigenvalues -- 0.06255 0.14805 0.77245 0.86068 0.89079 Alpha virt. eigenvalues -- 0.89505 1.06576 1.19333 1.72920 1.74640 Alpha virt. eigenvalues -- 1.77986 2.28034 2.57680 3.55184 Condensed to atoms (all electrons): 1 2 3 1 O 8.289255 0.242527 0.242527 2 H 0.242527 0.393700 -0.023382 3 H 0.242527 -0.023382 0.393700 Mulliken charges: 1 1 O -0.774309 2 H 0.387155 3 H 0.387155 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 APT charges: 1 1 O -0.491117 2 H 0.245558 3 H 0.245558 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 Electronic spatial extent (au): = 19.1890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.0951 Tot= 2.0951 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2043 YY= -4.2854 ZZ= -5.9904 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3776 YY= 1.5413 ZZ= -0.1637 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2165 XYY= -0.0000 XXY= -0.0000 XXZ= -0.3234 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.2134 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2147 YYYY= -6.0622 ZZZZ= -6.2956 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2.1180 XXZZ= -1.9682 YYZZ= -1.7419 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.085720442359D+00 E-N=-1.987514708518D+02 KE= 7.581880959573D+01 Symmetry A1 KE= 6.765902441851D+01 Symmetry A2 KE= 9.285326147389D-35 Symmetry B1 KE= 4.599950313176D+00 Symmetry B2 KE= 3.559834864039D+00 Exact polarizability: 2.830 0.000 7.399 0.000 0.000 5.424 Approx polarizability: 3.082 0.000 8.977 0.000 0.000 6.756 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 --- -0.0010 0.0005 0.0015 50.9128 56.0531 60.8976 Low frequencies --- 1713.2761 3724.5474 3846.6301 Diagonal vibrational polarizability: 0.0000000 0.0352663 0.6980404 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 A1 A1 B2 Frequencies -- 1713.2761 3724.5474 3846.6301 Red. masses -- 1.0825 1.0453 1.0810 Frc consts -- 1.8721 8.5437 9.4243 IR Inten -- 75.7820 1.6832 19.3904 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.07 0.00 0.00 0.05 -0.00 -0.07 0.00 2 1 0.00 0.43 0.56 0.00 0.58 -0.40 0.00 0.55 -0.44 3 1 0.00 -0.43 0.56 -0.00 -0.58 -0.40 0.00 0.55 0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2.291402 4.177413 6.468815 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 37.79954 20.73387 13.38946 Rotational constants (GHZ): 787.61450 432.02364 278.99102 Zero-point vibrational energy 55533.4 (Joules/Mol) 13.27279 (Kcal/Mol) Vibrational temperatures: 2465.02 5358.79 5534.44 (Kelvin) Zero-point correction= 0.021152 (Hartree/Particle) Thermal correction to Energy= 0.023986 Thermal correction to Enthalpy= 0.024930 Thermal correction to Gibbs Free Energy= 0.003484 Sum of electronic and zero-point Energies= -76.387802 Sum of electronic and thermal Energies= -76.384968 Sum of electronic and thermal Enthalpies= -76.384024 Sum of electronic and thermal Free Energies= -76.405470 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.052 5.997 45.138 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.525 Vibrational 13.274 0.035 0.005 Q Log10(Q) Ln(Q) Total Bot 0.249783D-01 -1.602436 -3.689746 Total V=0 0.133841D+09 8.126589 18.712162 Vib (Bot) 0.186675D-09 -9.728914 -22.401651 Vib (V=0) 0.100026D+01 0.000111 0.000257 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300431D+07 6.477745 14.915559 Rotational 0.445382D+02 1.648732 3.796346 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000132767 0.000000000 0.000093881 2 1 0.000037533 0.000000000 -0.000193901 3 1 -0.000170300 -0.000000000 0.000100020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193901 RMS 0.000107731 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000191754 RMS 0.000164355 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.51498 R2 -0.00857 0.51498 A1 0.03097 0.03097 0.17773 ITU= 0 Eigenvalues --- 0.17199 0.51215 0.52356 Angle between quadratic step and forces= 18.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039696 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.93D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83100 -0.00019 0.00000 -0.00036 -0.00036 1.83064 R2 1.83100 -0.00019 0.00000 -0.00036 -0.00036 1.83064 A1 1.80942 -0.00009 0.00000 -0.00036 -0.00036 1.80906 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000164 0.000300 YES Maximum Displacement 0.000404 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-8.406732D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 -DE/DX = -0.0002 ! ! R2 R(1,3) 0.9689 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 103.6721 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.824280D+00 0.209511D+01 0.698854D+01 x 0.673022D+00 0.171065D+01 0.570612D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.475898D+00 0.120961D+01 0.403483D+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 0.521779D+01 0.773196D+00 0.860297D+00 aniso 0.396931D+01 0.588191D+00 0.654451D+00 xx 0.608255D+01 0.901341D+00 0.100288D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.282988D+01 0.419346D+00 0.466585D+00 zx -0.931071D+00 -0.137970D+00 -0.153513D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.674092D+01 0.998901D+00 0.111143D+01 ---------------------------------------------------------------------- Dipole orientation: 8 -0.00000000 -0.00000000 0.00945779 1 -1.43961426 -0.00000000 1.14085668 1 1.43961426 0.00000000 1.14085668 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.824280D+00 0.209511D+01 0.698854D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.824280D+00 0.209511D+01 0.698854D+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 0.521779D+01 0.773196D+00 0.860297D+00 aniso 0.396931D+01 0.588191D+00 0.654451D+00 xx 0.739929D+01 0.109646D+01 0.121998D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.282988D+01 0.419346D+00 0.466585D+00 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.542419D+01 0.803782D+00 0.894328D+00 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\H2O1\BESSELMAN\18-Jan-2021\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\H2O\\0,1\O,0.0040864424,0.,0.0028895512\H,0.0530997056,0.,0.97057134 95\H,0.9327633456,0.,-0.2734609006\\Version=ES64L-G16RevC.01\State=1-A 1\HF=-76.4089539\RMSD=0.000e+00\RMSF=1.077e-04\ZeroPoint=0.0211515\The rmal=0.0239861\ETot=-76.3849678\HTot=-76.3840236\GTot=-76.4054701\Dipo le=0.6730217,0.,0.4758982\DipoleDeriv=-0.3599689,0.,0.035166,0.,-0.728 5458,0.,0.035166,0.,-0.3848351,0.28233,0.,-0.070505,0.,0.3642729,0.,-0 .0370303,0.,0.090072,0.0776389,0.,0.0353389,0.,0.3642729,0.,0.0018642, 0.,0.2947631\Polar=6.0825531,0.,2.8298841,-0.9310707,0.,6.7409196\Quad rupole=0.3008301,-1.0241995,0.7233694,0.,-0.5975608,0.\PG=C02V [C2(O1) ,SGV(H2)]\NImag=0\\0.51726855,0.,0.00017560,-0.09197936,0.,0.58230778, -0.05084649,0.,-0.06138992,0.05259797,0.,-0.00008780,0.,0.,0.00011462, 0.00644112,0.,-0.49894168,0.00652675,0.,0.51550539,-0.46642207,0.,0.15 336927,-0.00175148,0.,-0.01296786,0.46817355,0.,-0.00008780,0.,0.,-0.0 0002682,0.,0.,0.00011462,0.08553824,0.,-0.08336610,0.05486317,0.,-0.01 656371,-0.14040141,0.,0.09992981\\-0.00013277,0.,-0.00009388,-0.000037 53,0.,0.00019390,0.00017030,0.,-0.00010002\\\@ The archive entry for this job was punched. MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 29.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 16:10:53 2021.