Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395632/Gau-39867.inp" -scrdir="/scratch/webmo-1704971/395632/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 39868. 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 13-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; ----------- H3N ammonia ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.07 B2 1.07 B3 1.07 A1 109.47122 A2 109.47122 D1 120. 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 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 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 1 0 -0.504403 -0.873651 -0.356667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.107000 2 1 0 -0.000000 1.008806 -0.249667 3 1 0 -0.873651 -0.504403 -0.249667 4 1 0 0.873651 -0.504403 -0.249667 --------------------------------------------------------------------- Rotational constants (GHZ): 272.4709449 272.4709449 164.2463658 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.2942822823 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= 45 RedAO= T EigKep= 5.85D-03 NBF= 30 15 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=14437212. 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) = -56.5764690594 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0086 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30875 -0.83222 -0.45530 -0.45530 -0.26612 Alpha virt. eigenvalues -- 0.00997 0.08466 0.08466 0.11100 0.13505 Alpha virt. eigenvalues -- 0.13505 0.17798 0.46981 0.46981 0.57655 Alpha virt. eigenvalues -- 0.68952 0.68952 0.74836 0.87414 0.87414 Alpha virt. eigenvalues -- 0.92253 1.16175 1.38917 1.38917 1.45426 Alpha virt. eigenvalues -- 1.62654 1.62654 1.94234 2.16755 2.16755 Alpha virt. eigenvalues -- 2.29987 2.39080 2.39080 2.60014 2.60014 Alpha virt. eigenvalues -- 2.83950 3.94006 4.56626 4.56626 4.83579 Alpha virt. eigenvalues -- 4.83579 4.84629 5.08268 5.08268 35.47856 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.601560 0.367956 0.367956 0.367956 2 H 0.367956 0.460795 -0.031946 -0.031946 3 H 0.367956 -0.031946 0.460795 -0.031946 4 H 0.367956 -0.031946 -0.031946 0.460795 Mulliken charges: 1 1 N -0.705427 2 H 0.235142 3 H 0.235142 4 H 0.235142 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 28.5934 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.4868 Tot= 1.4868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2658 YY= -6.2658 ZZ= -9.9799 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2381 YY= 1.2381 ZZ= -2.4761 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 1.1777 ZZZ= -1.1943 XYY= 0.0000 XXY= -1.1777 XXZ= -0.8243 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.8243 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.4934 YYYY= -11.4934 ZZZZ= -15.1898 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.4026 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -3.8311 XXZZ= -4.6249 YYZZ= -4.6249 XXYZ= 0.4026 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.129428228226D+01 E-N=-1.545679122069D+02 KE= 5.609483412930D+01 Symmetry A' KE= 5.351797336805D+01 Symmetry A" KE= 2.576860761241D+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 7 0.012363120 -0.021413553 0.008742046 2 1 0.002651008 -0.004591681 -0.041222507 3 1 -0.037981283 -0.004591681 0.016240230 4 1 0.022967154 0.030596915 0.016240230 ------------------------------------------------------------------- Cartesian Forces: Max 0.041222507 RMS 0.022117169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041222507 RMS 0.027335224 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 R3 A1 A2 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.16000 0.16000 0.37230 0.37230 Eigenvalues --- 0.37230 RFO step: Lambda=-1.48242418D-02 EMin= 5.08230769D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09061271 RMS(Int)= 0.00420951 Iteration 2 RMS(Cart)= 0.00218876 RMS(Int)= 0.00265971 Iteration 3 RMS(Cart)= 0.00002050 RMS(Int)= 0.00265963 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00265963 ClnCor: largest displacement from symmetrization is 2.28D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.04122 0.00000 -0.10648 -0.10585 1.91616 R2 2.02201 -0.04122 0.00000 -0.10648 -0.10585 1.91616 R3 2.02201 -0.04122 0.00000 -0.10648 -0.10585 1.91616 A1 1.91063 -0.00082 0.00000 -0.04656 -0.05413 1.85650 A2 1.91063 -0.00577 0.00000 -0.05394 -0.05413 1.85650 A3 1.91063 -0.00577 0.00000 -0.05394 -0.05413 1.85650 D1 -2.09440 0.00808 0.00000 0.12308 0.12032 -1.97407 Item Value Threshold Converged? Maximum Force 0.041223 0.000450 NO RMS Force 0.027335 0.000300 NO Maximum Displacement 0.122613 0.001800 NO RMS Displacement 0.090329 0.001200 NO Predicted change in Energy=-7.755099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.010647 0.018442 -0.007529 2 1 0 0.015422 -0.026712 1.005116 3 1 0 0.952773 -0.026712 -0.320499 4 1 0 -0.453253 -0.838482 -0.320499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.013986 0.000000 3 H 1.013986 1.623540 0.000000 4 H 1.013986 1.623540 1.623540 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.000000 0.116012 2 1 0 -0.000000 0.937351 -0.270694 3 1 0 -0.811770 -0.468676 -0.270694 4 1 0 0.811770 -0.468676 -0.270694 --------------------------------------------------------------------- Rotational constants (GHZ): 297.2643546 297.2643546 190.2419076 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9372617416 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= 45 RedAO= T EigKep= 5.32D-03 NBF= 30 15 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395632/Gau-39868.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) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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=14437212. 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) = -56.5837806984 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0041 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 7 0.000437933 -0.000758523 0.000309666 2 1 -0.000540620 0.000936382 0.002129214 3 1 0.001827235 0.000936382 -0.001219440 4 1 -0.001724548 -0.001114241 -0.001219440 ------------------------------------------------------------------- Cartesian Forces: Max 0.002129214 RMS 0.001223756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002070800 RMS 0.001654501 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= -7.31D-03 DEPred=-7.76D-03 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 5.0454D-01 7.1549D-01 Trust test= 9.43D-01 RLast= 2.38D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.38007 R2 0.00777 0.38007 R3 0.00777 0.00777 0.38007 A1 -0.02137 -0.02137 -0.02137 0.15470 A2 -0.00481 -0.00481 -0.00481 -0.00487 0.15787 A3 -0.00481 -0.00481 -0.00481 -0.00487 -0.00213 D1 -0.02573 -0.02573 -0.02573 -0.00052 -0.00420 A3 D1 A3 0.15787 D1 -0.00420 0.00820 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06355 0.16000 0.16111 0.37230 0.37230 Eigenvalues --- 0.39629 RFO step: Lambda=-2.46503248D-05 EMin= 6.35493140D-02 Quartic linear search produced a step of -0.05501. Iteration 1 RMS(Cart)= 0.00805433 RMS(Int)= 0.00008355 Iteration 2 RMS(Cart)= 0.00004603 RMS(Int)= 0.00006377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006377 ClnCor: largest displacement from symmetrization is 8.27D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91616 0.00207 0.00582 -0.00181 0.00379 1.91995 R2 1.91616 0.00207 0.00582 -0.00181 0.00379 1.91995 R3 1.91616 0.00207 0.00582 -0.00181 0.00379 1.91995 A1 1.85650 0.00030 0.00298 0.00543 0.00949 1.86599 A2 1.85650 0.00137 0.00298 0.00708 0.00949 1.86599 A3 1.85650 0.00137 0.00298 0.00708 0.00949 1.86599 D1 -1.97407 -0.00156 -0.00662 -0.01245 -0.01948 -1.99356 Item Value Threshold Converged? Maximum Force 0.002071 0.000450 NO RMS Force 0.001655 0.000300 NO Maximum Displacement 0.008593 0.001800 NO RMS Displacement 0.007870 0.001200 NO Predicted change in Energy=-4.865888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.008022 0.013894 -0.005672 2 1 0 0.013700 -0.023730 1.009391 3 1 0 0.956230 -0.023730 -0.323547 4 1 0 -0.457564 -0.839984 -0.323547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015992 0.000000 3 H 1.015992 1.632508 0.000000 4 H 1.015992 1.632508 1.632508 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.000000 0.113794 2 1 0 -0.000000 0.942529 -0.265520 3 1 0 -0.816254 -0.471265 -0.265520 4 1 0 0.816254 -0.471265 -0.265520 --------------------------------------------------------------------- Rotational constants (GHZ): 297.1529257 297.1529257 188.1573548 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9102489336 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= 45 RedAO= T EigKep= 5.38D-03 NBF= 30 15 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395632/Gau-39868.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) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=14437212. 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) = -56.5838307518 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0043 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 7 0.000631130 -0.001093149 0.000446276 2 1 -0.000203976 0.000353297 -0.000184963 3 1 -0.000242377 0.000353297 -0.000130656 4 1 -0.000184776 0.000386554 -0.000130656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093149 RMS 0.000446689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534981 RMS 0.000344693 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= -5.01D-05 DEPred=-4.87D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 8.4853D-01 7.8956D-02 Trust test= 1.03D+00 RLast= 2.63D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41496 R2 0.04266 0.41496 R3 0.04266 0.04266 0.41496 A1 -0.04093 -0.04093 -0.04093 0.13482 A2 -0.00813 -0.00813 -0.00813 -0.02730 0.13908 A3 -0.00813 -0.00813 -0.00813 -0.02730 -0.02092 D1 -0.04716 -0.04716 -0.04716 0.00460 -0.00765 A3 D1 A3 0.13908 D1 -0.00765 0.01989 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04769 0.15547 0.16000 0.37230 0.37230 Eigenvalues --- 0.50231 RFO step: Lambda=-7.92898556D-06 EMin= 4.76899880D-02 Quartic linear search produced a step of 0.27674. Iteration 1 RMS(Cart)= 0.00374454 RMS(Int)= 0.00004997 Iteration 2 RMS(Cart)= 0.00001900 RMS(Int)= 0.00004559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004559 ClnCor: largest displacement from symmetrization is 9.64D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91995 -0.00020 0.00105 -0.00192 -0.00086 1.91908 R2 1.91995 -0.00020 0.00105 -0.00192 -0.00086 1.91908 R3 1.91995 -0.00020 0.00105 -0.00192 -0.00086 1.91908 A1 1.86599 0.00009 0.00262 0.00320 0.00573 1.87171 A2 1.86599 0.00046 0.00262 0.00313 0.00573 1.87171 A3 1.86599 0.00046 0.00262 0.00313 0.00573 1.87171 D1 -1.99356 -0.00053 -0.00539 -0.00661 -0.01207 -2.00562 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.005980 0.001800 NO RMS Displacement 0.003741 0.001200 NO Predicted change in Energy=-6.308334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006195 0.010730 -0.004380 2 1 0 0.012830 -0.022221 1.010441 3 1 0 0.956930 -0.022221 -0.324718 4 1 0 -0.459221 -0.839836 -0.324718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015535 0.000000 3 H 1.015535 1.635229 0.000000 4 H 1.015535 1.635229 1.635229 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.000000 0.112244 2 1 0 -0.000000 0.944100 -0.261903 3 1 0 -0.817615 -0.472050 -0.261903 4 1 0 0.817615 -0.472050 -0.261903 --------------------------------------------------------------------- Rotational constants (GHZ): 298.0644915 298.0644915 187.5317174 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9135606349 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= 45 RedAO= T EigKep= 5.42D-03 NBF= 30 15 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395632/Gau-39868.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) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=14437212. 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) = -56.5838379710 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0043 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 7 0.000142847 -0.000247418 0.000101008 2 1 -0.000025267 0.000043763 -0.000160094 3 1 -0.000159361 0.000043763 0.000029543 4 1 0.000041780 0.000159892 0.000029543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247418 RMS 0.000121235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161875 RMS 0.000111709 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= -7.22D-06 DEPred=-6.31D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 8.4853D-01 4.7074D-02 Trust test= 1.14D+00 RLast= 1.57D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.39332 R2 0.02102 0.39332 R3 0.02102 0.02102 0.39332 A1 -0.02218 -0.02218 -0.02218 0.11169 A2 0.00183 0.00183 0.00183 -0.04965 0.12282 A3 0.00183 0.00183 0.00183 -0.04965 -0.03718 D1 -0.03666 -0.03666 -0.03666 0.00373 -0.01687 A3 D1 A3 0.12282 D1 -0.01687 0.03299 ITU= 1 1 1 0 Eigenvalues --- 0.04149 0.15344 0.16000 0.37230 0.37230 Eigenvalues --- 0.43988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.55634157D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16253 -0.16253 Iteration 1 RMS(Cart)= 0.00055689 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000495 ClnCor: largest displacement from symmetrization is 1.12D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91908 -0.00016 -0.00014 -0.00035 -0.00049 1.91859 R2 1.91908 -0.00016 -0.00014 -0.00035 -0.00049 1.91859 R3 1.91908 -0.00016 -0.00014 -0.00035 -0.00049 1.91859 A1 1.87171 0.00001 0.00093 -0.00002 0.00090 1.87262 A2 1.87171 0.00005 0.00093 -0.00002 0.00090 1.87262 A3 1.87171 0.00005 0.00093 -0.00002 0.00090 1.87262 D1 -2.00562 -0.00006 -0.00196 0.00004 -0.00192 -2.00755 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.001029 0.001800 YES RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-2.278855D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0155 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0155 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.0155 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 107.2413 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.2413 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 107.2413 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) -114.9138 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006195 0.010730 -0.004380 2 1 0 0.012830 -0.022221 1.010441 3 1 0 0.956930 -0.022221 -0.324718 4 1 0 -0.459221 -0.839836 -0.324718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015535 0.000000 3 H 1.015535 1.635229 0.000000 4 H 1.015535 1.635229 1.635229 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 -0.000000 0.112244 2 1 0 0.000000 0.944100 -0.261903 3 1 0 -0.817615 -0.472050 -0.261903 4 1 0 0.817615 -0.472050 -0.261903 --------------------------------------------------------------------- Rotational constants (GHZ): 298.0644915 298.0644915 187.5317174 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.29533 -0.85707 -0.46798 -0.46798 -0.27311 Alpha virt. eigenvalues -- 0.01108 0.08610 0.08610 0.11376 0.14968 Alpha virt. eigenvalues -- 0.14968 0.20004 0.48094 0.48094 0.61161 Alpha virt. eigenvalues -- 0.69657 0.69657 0.75544 0.87402 0.87402 Alpha virt. eigenvalues -- 0.92511 1.15042 1.40085 1.40085 1.51565 Alpha virt. eigenvalues -- 1.66474 1.66474 2.04370 2.23094 2.23094 Alpha virt. eigenvalues -- 2.39226 2.48936 2.48936 2.57792 2.57792 Alpha virt. eigenvalues -- 2.79370 3.99705 4.59775 4.59775 4.82187 Alpha virt. eigenvalues -- 4.82187 4.84221 5.21165 5.21165 35.61372 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.530440 0.381241 0.381241 0.381241 2 H 0.381241 0.464432 -0.035198 -0.035198 3 H 0.381241 -0.035198 0.464432 -0.035198 4 H 0.381241 -0.035198 -0.035198 0.464432 Mulliken charges: 1 1 N -0.674165 2 H 0.224722 3 H 0.224722 4 H 0.224722 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.000000 Electronic spatial extent (au): = 27.2327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.6464 Tot= 1.6464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3563 YY= -6.3563 ZZ= -9.6605 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1014 YY= 1.1014 ZZ= -2.2028 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.9255 ZZZ= -1.5492 XYY= 0.0000 XXY= -0.9255 XXZ= -0.8807 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.8807 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7472 YYYY= -10.7472 ZZZZ= -14.5398 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.3478 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -3.5824 XXZZ= -4.2983 YYZZ= -4.2983 XXYZ= 0.3478 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.191356063493D+01 E-N=-1.559423564641D+02 KE= 5.634117471173D+01 Symmetry A' KE= 5.365591636400D+01 Symmetry A" KE= 2.685258347734D+00 B after Tr= 0.007035 -0.012185 0.004975 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 Variables: B1=1.0155347 B2=1.0155347 B3=1.0155347 A1=107.24128706 A2=107.24128706 D1=114.91382682 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-311+G(2d,p)\H3N1\ESSELMAN\13-Aug-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\H3N ammonia\\0,1\N,-0.00619491 77,0.0107299122,-0.0043804683\H,0.0128295168,-0.022221375,1.0104411938 \H,0.9569295991,-0.022221375,-0.3247179468\H,-0.4592205243,-0.83983602 99,-0.3247179468\\Version=ES64L-G16RevC.01\State=1-A1\HF=-56.583838\RM SD=9.473e-09\RMSF=1.212e-04\Dipole=0.3053532,-0.5288872,0.2159173\Quad rupole=0.2729523,-0.8188569,0.5459046,0.9455345,-0.3860129,0.6685939\P G=C03V [C3(N1),3SGV(H1)]\\@ The archive entry for this job was punched. WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 1 minutes 26.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 07:09:47 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-1704971/395632/Gau-39868.chk" ----------- H3N ammonia ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,-0.0061949177,0.0107299122,-0.0043804683 H,0,0.0128295168,-0.022221375,1.0104411938 H,0,0.9569295991,-0.022221375,-0.3247179468 H,0,-0.4592205243,-0.8398360299,-0.3247179468 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0155 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0155 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0155 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.2413 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.2413 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 107.2413 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -114.9138 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 7 0 -0.006195 0.010730 -0.004380 2 1 0 0.012830 -0.022221 1.010441 3 1 0 0.956930 -0.022221 -0.324718 4 1 0 -0.459221 -0.839836 -0.324718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015535 0.000000 3 H 1.015535 1.635229 0.000000 4 H 1.015535 1.635229 1.635229 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.000000 0.112244 2 1 0 -0.000000 0.944100 -0.261903 3 1 0 -0.817615 -0.472050 -0.261903 4 1 0 0.817615 -0.472050 -0.261903 --------------------------------------------------------------------- Rotational constants (GHZ): 298.0644915 298.0644915 187.5317174 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9135606349 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= 45 RedAO= T EigKep= 5.42D-03 NBF= 30 15 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395632/Gau-39868.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) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=14437212. 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) = -56.5838379710 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 45 NOA= 5 NOB= 5 NVA= 40 NVB= 40 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=14384858. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.22D-15 1.11D-08 XBig12= 8.45D+00 2.43D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.22D-15 1.11D-08 XBig12= 8.66D-01 4.54D-01. 9 vectors produced by pass 2 Test12= 2.22D-15 1.11D-08 XBig12= 9.03D-03 4.39D-02. 9 vectors produced by pass 3 Test12= 2.22D-15 1.11D-08 XBig12= 3.45D-05 1.80D-03. 9 vectors produced by pass 4 Test12= 2.22D-15 1.11D-08 XBig12= 3.42D-08 5.62D-05. 4 vectors produced by pass 5 Test12= 2.22D-15 1.11D-08 XBig12= 1.30D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 2.22D-15 1.11D-08 XBig12= 1.44D-14 4.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 52 with 9 vectors. Isotropic polarizability for W= 0.000000 11.92 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) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.29533 -0.85707 -0.46798 -0.46798 -0.27311 Alpha virt. eigenvalues -- 0.01108 0.08610 0.08610 0.11376 0.14968 Alpha virt. eigenvalues -- 0.14968 0.20004 0.48094 0.48094 0.61161 Alpha virt. eigenvalues -- 0.69657 0.69657 0.75544 0.87402 0.87402 Alpha virt. eigenvalues -- 0.92511 1.15042 1.40085 1.40085 1.51565 Alpha virt. eigenvalues -- 1.66474 1.66474 2.04370 2.23094 2.23094 Alpha virt. eigenvalues -- 2.39226 2.48936 2.48936 2.57792 2.57792 Alpha virt. eigenvalues -- 2.79370 3.99705 4.59775 4.59775 4.82187 Alpha virt. eigenvalues -- 4.82187 4.84221 5.21165 5.21165 35.61372 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.530440 0.381241 0.381241 0.381241 2 H 0.381241 0.464432 -0.035198 -0.035198 3 H 0.381241 -0.035198 0.464432 -0.035198 4 H 0.381241 -0.035198 -0.035198 0.464432 Mulliken charges: 1 1 N -0.674165 2 H 0.224722 3 H 0.224722 4 H 0.224722 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.000000 APT charges: 1 1 N -0.475108 2 H 0.158369 3 H 0.158369 4 H 0.158369 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000000 Electronic spatial extent (au): = 27.2327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6464 Tot= 1.6464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3563 YY= -6.3563 ZZ= -9.6605 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1014 YY= 1.1014 ZZ= -2.2028 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.9255 ZZZ= -1.5492 XYY= 0.0000 XXY= -0.9255 XXZ= -0.8807 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.8807 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7472 YYYY= -10.7472 ZZZZ= -14.5398 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.3478 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -3.5824 XXZZ= -4.2983 YYZZ= -4.2983 XXYZ= 0.3478 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.191356063493D+01 E-N=-1.559423559791D+02 KE= 5.634117448583D+01 Symmetry A' KE= 5.365591621624D+01 Symmetry A" KE= 2.685258269590D+00 Exact polarizability: 11.184 -0.000 11.184 -0.000 0.000 13.386 Approx polarizability: 14.037 -0.000 14.037 0.000 -0.000 14.865 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 --- -0.0080 -0.0029 -0.0011 44.4221 50.3456 50.3467 Low frequencies --- 1039.5766 1670.9871 1670.9872 Diagonal vibrational polarizability: 0.2405125 0.2405151 4.7814408 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 E E Frequencies -- 1039.5766 1670.9871 1670.9871 Red. masses -- 1.1823 1.0670 1.0670 Frc consts -- 0.7528 1.7554 1.7554 IR Inten -- 191.6195 24.1205 24.1208 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.12 -0.07 -0.00 0.00 0.00 -0.07 0.00 2 1 0.00 0.20 0.54 0.76 -0.00 -0.00 -0.00 -0.14 -0.25 3 1 -0.17 -0.10 0.54 0.09 -0.39 0.21 -0.39 0.54 0.12 4 1 0.17 -0.10 0.54 0.09 0.39 -0.21 0.39 0.54 0.12 4 5 6 A1 E E Frequencies -- 3466.2811 3585.8727 3585.8728 Red. masses -- 1.0255 1.0901 1.0901 Frc consts -- 7.2594 8.2585 8.2585 IR Inten -- 4.4139 3.8411 3.8411 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 -0.00 -0.08 0.00 -0.08 0.00 0.00 2 1 0.00 0.55 -0.17 -0.00 0.76 -0.29 -0.02 -0.00 0.00 3 1 -0.48 -0.28 -0.17 0.34 0.17 0.15 0.56 0.34 0.25 4 1 0.48 -0.28 -0.17 -0.34 0.17 0.15 0.56 -0.34 -0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.054868 6.054868 9.623658 X 0.939393 0.342843 0.000000 Y -0.342843 0.939393 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.30484 14.30484 9.00010 Rotational constants (GHZ): 298.06449 298.06449 187.53172 Zero-point vibrational energy 89837.0 (Joules/Mol) 21.47156 (Kcal/Mol) Vibrational temperatures: 1495.72 2404.18 2404.18 4987.21 5159.27 (Kelvin) 5159.27 Zero-point correction= 0.034217 (Hartree/Particle) Thermal correction to Energy= 0.037086 Thermal correction to Enthalpy= 0.038030 Thermal correction to Gibbs Free Energy= 0.016184 Sum of electronic and zero-point Energies= -56.549621 Sum of electronic and thermal Energies= -56.546752 Sum of electronic and thermal Enthalpies= -56.545808 Sum of electronic and thermal Free Energies= -56.567654 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.272 6.379 45.980 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.448 Vibrational 21.494 0.417 0.091 Q Log10(Q) Ln(Q) Total Bot 0.359780D-07 -7.443963 -17.140357 Total V=0 0.197153D+09 8.294804 19.099492 Vib (Bot) 0.183821D-15 -15.735606 -36.232571 Vib (V=0) 0.100730D+01 0.003161 0.007278 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276149D+07 6.441144 14.831282 Rotational 0.708760D+02 1.850499 4.260932 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000142852 -0.000247426 0.000101011 2 1 -0.000025268 0.000043765 -0.000160099 3 1 -0.000159365 0.000043765 0.000029544 4 1 0.000041781 0.000159897 0.000029544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247426 RMS 0.000121239 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161880 RMS 0.000111712 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 0.44927 R2 -0.00109 0.44927 R3 -0.00109 -0.00109 0.44927 A1 0.00781 0.00781 -0.00808 0.05404 A2 0.01918 -0.00273 0.02171 -0.04227 0.13049 A3 -0.00273 0.01918 0.02171 -0.04227 -0.02190 D1 -0.01701 -0.01701 -0.01180 -0.02127 -0.00400 A3 D1 A3 0.13049 D1 -0.00400 0.02845 ITU= 0 Eigenvalues --- 0.04064 0.14450 0.15079 0.45056 0.45196 Eigenvalues --- 0.45284 Angle between quadratic step and forces= 54.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056556 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000069 ClnCor: largest displacement from symmetrization is 1.31D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91908 -0.00016 0.00000 -0.00049 -0.00049 1.91860 R2 1.91908 -0.00016 0.00000 -0.00049 -0.00049 1.91860 R3 1.91908 -0.00016 0.00000 -0.00049 -0.00049 1.91860 A1 1.87171 0.00001 0.00000 0.00092 0.00092 1.87263 A2 1.87171 0.00005 0.00000 0.00092 0.00092 1.87263 A3 1.87171 0.00005 0.00000 0.00092 0.00092 1.87263 D1 -2.00562 -0.00006 0.00000 -0.00195 -0.00195 -2.00758 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.001042 0.001800 YES RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-2.273675D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0155 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0155 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.0155 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 107.2413 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.2413 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 107.2413 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) -114.9138 -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 0.647752D+00 0.164642D+01 0.549187D+01 x 0.305353D+00 0.776130D+00 0.258889D+01 y -0.528887D+00 -0.134430D+01 -0.448409D+01 z 0.215917D+00 0.548807D+00 0.183062D+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 0.119182D+02 0.176610D+01 0.196505D+01 aniso 0.220233D+01 0.326352D+00 0.363116D+00 xx 0.116736D+02 0.172984D+01 0.192471D+01 yx -0.847696D+00 -0.125616D+00 -0.139766D+00 yy 0.126524D+02 0.187489D+01 0.208610D+01 zx 0.346039D+00 0.512777D-01 0.570542D-01 zy -0.599358D+00 -0.888156D-01 -0.988207D-01 zz 0.114288D+02 0.169357D+01 0.188436D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.00000000 -0.00000000 -0.02483366 1 -0.89204529 1.54506777 0.68220115 1 1.78409059 -0.00000000 0.68220115 1 -0.89204529 -1.54506777 0.68220115 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.647752D+00 0.164642D+01 0.549187D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.647752D+00 0.164642D+01 0.549187D+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 0.119182D+02 0.176610D+01 0.196505D+01 aniso 0.220233D+01 0.326352D+00 0.363116D+00 xx 0.111841D+02 0.165732D+01 0.184402D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.111841D+02 0.165732D+01 0.184402D+01 zx 0.303218D-04 0.449323D-05 0.499939D-05 zy -0.525189D-04 -0.778250D-05 -0.865920D-05 zz 0.133865D+02 0.198367D+01 0.220713D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-311+G(2d,p)\H3N1\ESSELMAN\13-Aug-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\H3N ammonia\\0,1\N,-0.0061949177,0.0107299122,-0.004380468 3\H,0.0128295168,-0.022221375,1.0104411938\H,0.9569295991,-0.022221375 ,-0.3247179468\H,-0.4592205243,-0.8398360299,-0.3247179468\\Version=ES 64L-G16RevC.01\State=1-A1\HF=-56.583838\RMSD=1.390e-09\RMSF=1.212e-04\ ZeroPoint=0.0342171\Thermal=0.0370861\ETot=-56.5467519\HTot=-56.545807 7\GTot=-56.5676543\Dipole=0.3053532,-0.5288872,0.2159173\DipoleDeriv=- 0.4497386,0.0878806,-0.0358778,0.0878806,-0.5512143,0.0621422,-0.03587 87,0.0621436,-0.4243718,0.2029503,-0.0423045,-0.0349478,-0.0423045,0.2 517994,0.0605314,-0.026603,0.0460777,0.0203581,0.0213014,0.0293425,0.0 376194,0.042968,0.2518004,-0.0600625,0.0292745,-0.0552451,0.2020064,0. 225487,-0.0749187,0.033206,-0.0885441,0.0476148,-0.0626106,0.0332064,- 0.052975,0.2020064\Polar=11.6735534,-0.8476964,12.6523889,0.3460392,-0 .5993575,11.4288068\Quadrupole=0.2729523,-0.8188569,0.5459046,0.945534 5,-0.3860128,0.6685938\PG=C03V [C3(N1),3SGV(H1)]\NImag=0\\0.54637978,0 .16689637,0.35366446,-0.06813509,0.11801343,0.59455854,-0.04893619,-0. 02066963,-0.02218285,0.04916763,-0.02066963,-0.02506896,0.03842183,0.0 1688371,0.02967200,0.00484003,-0.00838317,-0.42419580,0.00034182,-0.00 059206,0.44982446,-0.38795063,-0.01479367,0.12469969,0.00036463,0.0030 2510,-0.00493255,0.40552188,0.02933459,-0.02506893,-0.03229480,0.00020 619,-0.00278184,0.00313570,0.00506971,0.02967200,0.09767685,-0.0166931 0,-0.08518137,0.04220837,-0.00085083,-0.01281436,-0.12564843,0.0161154 7,0.09347021,-0.10949295,-0.13143302,-0.03438173,-0.00059603,0.0007608 3,-0.00024932,-0.01793596,-0.03461047,-0.01423675,0.12802497,-0.175561 28,-0.30352661,-0.12414050,0.00357974,-0.00182118,0.00583957,0.0066988 4,-0.00182118,0.00142849,0.16528263,0.30716892,-0.03438178,-0.09293719 ,-0.08518137,-0.02036734,-0.03697894,-0.01281436,0.00588127,0.01304363 ,0.00452557,0.04886781,0.11687247,0.09347021\\-0.00014285,0.00024743,- 0.00010101,0.00002527,-0.00004376,0.00016010,0.00015937,-0.00004376,-0 .00002954,-0.00004178,-0.00015990,-0.00002954\\\@ The archive entry for this job was punched. CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 0 minutes 44.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 07:09:51 2026.