Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395630/Gau-181919.inp" -scrdir="/scratch/webmo-1704971/395630/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 181920. 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; ----------- H4N2 HN-NH3 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.5 B2 1.07 B3 1.07 B4 1.07 B5 1.07 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 D1 180. D2 -60. D3 60. 4 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,4) 1.07 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(1,6) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 60.0 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= 25 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 7 0 0.000000 0.000000 1.500000 3 1 0 1.008806 0.000000 1.856667 4 1 0 -1.008806 0.000000 -0.356667 5 1 0 0.504403 0.873651 -0.356667 6 1 0 0.504403 -0.873651 -0.356667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.500000 0.000000 3 H 2.113031 1.070000 0.000000 4 H 1.070000 2.113031 2.994929 0.000000 5 H 1.070000 2.113031 2.432393 1.747303 0.000000 6 H 1.070000 2.113031 2.432393 1.747303 1.747303 6 6 H 0.000000 Stoichiometry H4N2 Framework group CS[SG(H2N2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 0.056045 -0.627037 0.000000 2 7 0 0.056045 0.872963 0.000000 3 1 0 -0.952761 1.229630 -0.000000 4 1 0 1.064850 -0.983704 0.000000 5 1 0 -0.448358 -0.983704 0.873651 6 1 0 -0.448358 -0.983704 -0.873651 --------------------------------------------------------------------- Rotational constants (GHZ): 126.6217913 22.8132224 21.9089974 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.6666281777 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 78 RedAO= T EigKep= 3.42D-04 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 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 (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=19250103. 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) = -111.829910469 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.44420 -14.24241 -0.97301 -0.70911 -0.55673 Alpha occ. eigenvalues -- -0.55213 -0.44070 -0.23847 -0.16209 Alpha virt. eigenvalues -- -0.02955 0.03743 0.04721 0.05316 0.10282 Alpha virt. eigenvalues -- 0.10915 0.11305 0.14618 0.16400 0.18731 Alpha virt. eigenvalues -- 0.19526 0.22039 0.26337 0.44198 0.44442 Alpha virt. eigenvalues -- 0.53953 0.56174 0.62406 0.62586 0.66316 Alpha virt. eigenvalues -- 0.75731 0.79197 0.79697 0.87843 0.91128 Alpha virt. eigenvalues -- 0.94898 1.00526 1.19081 1.24717 1.33546 Alpha virt. eigenvalues -- 1.36078 1.38842 1.39105 1.45815 1.55963 Alpha virt. eigenvalues -- 1.74299 1.79300 1.84453 1.89105 1.90048 Alpha virt. eigenvalues -- 2.01089 2.19302 2.21878 2.30836 2.34700 Alpha virt. eigenvalues -- 2.35542 2.49054 2.60888 2.63379 2.71555 Alpha virt. eigenvalues -- 2.86050 3.75281 3.89962 4.29920 4.48672 Alpha virt. eigenvalues -- 4.50513 4.83196 4.88156 4.91219 4.93945 Alpha virt. eigenvalues -- 4.97200 5.00891 5.05028 5.06751 5.08093 Alpha virt. eigenvalues -- 5.17421 5.25694 35.39828 35.50656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.421105 -0.149894 0.053883 0.386050 0.303027 0.303027 2 N -0.149894 7.835505 0.192507 -0.094703 -0.028747 -0.028747 3 H 0.053883 0.192507 0.611717 0.012250 -0.016975 -0.016975 4 H 0.386050 -0.094703 0.012250 0.455444 -0.038229 -0.038229 5 H 0.303027 -0.028747 -0.016975 -0.038229 0.544588 -0.044720 6 H 0.303027 -0.028747 -0.016975 -0.038229 -0.044720 0.544588 Mulliken charges: 1 1 N -0.317199 2 N -0.725922 3 H 0.163593 4 H 0.317416 5 H 0.281056 6 H 0.281056 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.562329 2 N -0.562329 Electronic spatial extent (au): = 89.8635 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2502 Y= -5.4297 Z= 0.0000 Tot= 5.5718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1420 YY= -14.7348 ZZ= -14.6633 XY= -2.6774 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7047 YY= -0.8881 ZZ= -0.8166 XY= -2.6774 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2032 YYY= -9.2306 ZZZ= -0.0000 XYY= -2.6420 XXY= -4.3800 XXZ= 0.0000 XZZ= -1.7630 YZZ= -6.6527 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.8794 YYYY= -77.7067 ZZZZ= -24.3775 XXXY= -2.4819 XXXZ= 0.0000 YYYX= -3.4764 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -14.7386 XXZZ= -8.1387 YYZZ= -18.5051 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.1573 N-N= 3.966662817766D+01 E-N=-3.406291288742D+02 KE= 1.111089281702D+02 Symmetry A' KE= 1.052374288718D+02 Symmetry A" KE= 5.871499298365D+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 0.024937757 -0.000000000 0.001071127 2 7 -0.001999153 -0.000000000 0.012285026 3 1 -0.023476375 0.000000000 -0.027648550 4 1 0.036147482 0.000000000 0.017246316 5 1 -0.017804855 -0.027337329 -0.001476960 6 1 -0.017804855 0.027337329 -0.001476960 ------------------------------------------------------------------- Cartesian Forces: Max 0.036147482 RMS 0.017997937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039829018 RMS 0.021632080 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32377 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 D1 D2 D3 A6 0.16000 A7 0.00000 0.16000 D1 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.09935 0.09935 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.32377 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-2.50495995D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.09594979 RMS(Int)= 0.00576647 Iteration 2 RMS(Cart)= 0.00435518 RMS(Int)= 0.00262211 Iteration 3 RMS(Cart)= 0.00001557 RMS(Int)= 0.00262207 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00262207 ClnCor: largest displacement from symmetrization is 2.02D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.01536 0.00000 -0.04154 -0.04154 2.79305 R2 2.02201 -0.03983 0.00000 -0.09454 -0.09454 1.92747 R3 2.02201 -0.03022 0.00000 -0.07173 -0.07173 1.95027 R4 2.02201 -0.03022 0.00000 -0.07173 -0.07173 1.95027 R5 2.02201 -0.03135 0.00000 -0.07441 -0.07441 1.94759 A1 1.91063 -0.01448 0.00000 -0.08269 -0.08155 1.82909 A2 1.91063 0.01750 0.00000 0.09363 0.09052 2.00116 A3 1.91063 0.01750 0.00000 0.09363 0.09052 2.00116 A4 1.91063 -0.00597 0.00000 -0.03930 -0.03823 1.87240 A5 1.91063 -0.00597 0.00000 -0.03930 -0.03823 1.87240 A6 1.91063 -0.00858 0.00000 -0.02597 -0.03165 1.87898 A7 1.91063 -0.03688 0.00000 -0.18799 -0.18799 1.72264 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00546 0.00000 -0.04143 -0.04633 -1.09353 D3 1.04720 0.00546 0.00000 0.04143 0.04633 1.09353 Item Value Threshold Converged? Maximum Force 0.039829 0.000450 NO RMS Force 0.021632 0.000300 NO Maximum Displacement 0.229201 0.001800 NO RMS Displacement 0.097210 0.001200 NO Predicted change in Energy=-1.371100D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.040216 -0.000000 0.040691 2 7 0 -0.052639 0.000000 1.515789 3 1 0 0.954318 -0.000000 1.735379 4 1 0 -0.927607 0.000000 -0.281276 5 1 0 0.497259 0.833122 -0.361958 6 1 0 0.497259 -0.833122 -0.361958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.478018 0.000000 3 H 1.925500 1.030622 0.000000 4 H 1.019972 1.998753 2.758358 0.000000 5 H 1.032040 2.126597 2.302567 1.652526 0.000000 6 H 1.032040 2.126597 2.302567 1.652526 1.666244 6 6 H 0.000000 Stoichiometry H4N2 Framework group CS[SG(H2N2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 0.049684 -0.603243 -0.000000 2 7 0 0.049684 0.874775 0.000000 3 1 0 -0.969080 1.030670 -0.000000 4 1 0 1.035822 -0.863772 0.000000 5 1 0 -0.381160 -1.033810 0.833122 6 1 0 -0.381160 -1.033810 -0.833122 --------------------------------------------------------------------- Rotational constants (GHZ): 135.8479466 23.9178215 22.9177107 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8182198183 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 78 RedAO= T EigKep= 3.40D-04 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395630/Gau-181920.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999848 0.000000 -0.000000 -0.017410 Ang= -2.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') 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=19250103. 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) = -111.841405593 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0039 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 -0.002972792 0.000000000 0.001344541 2 7 0.009544877 0.000000000 -0.003948988 3 1 -0.004892273 -0.000000000 0.007144122 4 1 0.002115913 -0.000000000 -0.001273499 5 1 -0.001897863 -0.002438654 -0.001633088 6 1 -0.001897863 0.002438654 -0.001633088 ------------------------------------------------------------------- Cartesian Forces: Max 0.009544877 RMS 0.003518585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015624170 RMS 0.004538029 Search for a local minimum. Step number 2 out of a maximum of 25 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=-1.37D-02 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1532D-01 Trust test= 8.38D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32785 R2 0.00373 0.36756 R3 0.00214 -0.00504 0.36741 R4 0.00214 -0.00504 -0.00489 0.36741 R5 0.00149 -0.00675 -0.00619 -0.00619 0.36476 A1 0.00237 0.00031 -0.00035 -0.00035 -0.00098 A2 -0.00085 0.00338 0.00312 0.00312 0.00383 A3 -0.00085 0.00338 0.00312 0.00312 0.00383 A4 -0.00158 -0.00548 -0.00430 -0.00430 -0.00460 A5 -0.00158 -0.00548 -0.00430 -0.00430 -0.00460 A6 0.00112 0.00054 0.00017 0.00017 -0.00007 A7 0.01756 0.02604 0.01777 0.01777 0.01634 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D2 0.00331 0.00688 0.00505 0.00505 0.00505 D3 -0.00331 -0.00688 -0.00505 -0.00505 -0.00505 A1 A2 A3 A4 A5 A1 0.16096 A2 0.00045 0.15806 A3 0.00045 -0.00194 0.15806 A4 -0.00184 0.00239 0.00239 0.15861 A5 -0.00184 0.00239 0.00239 -0.00139 0.15861 A6 0.00054 0.00001 0.00001 -0.00068 -0.00068 A7 0.01250 -0.00876 -0.00876 -0.00188 -0.00188 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D2 0.00280 -0.00266 -0.00266 0.00063 0.00063 D3 -0.00280 0.00266 0.00266 -0.00063 -0.00063 A6 A7 D1 D2 D3 A6 0.16028 A7 0.00542 0.22359 D1 -0.00000 -0.00000 0.00230 D2 0.00114 0.00955 -0.00000 0.00316 D3 -0.00114 -0.00955 0.00000 -0.00086 0.00316 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.08888 0.10122 0.15186 0.16000 Eigenvalues --- 0.16000 0.21665 0.32746 0.36259 0.37230 Eigenvalues --- 0.37230 0.37484 RFO step: Lambda=-1.49114074D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05747. Iteration 1 RMS(Cart)= 0.04144556 RMS(Int)= 0.00128573 Iteration 2 RMS(Cart)= 0.00111114 RMS(Int)= 0.00007274 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00007274 ClnCor: largest displacement from symmetrization is 3.35D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79305 0.00290 0.00239 0.00282 0.00521 2.79826 R2 1.92747 -0.00161 0.00543 -0.01662 -0.01118 1.91628 R3 1.95027 -0.00217 0.00412 -0.01502 -0.01089 1.93938 R4 1.95027 -0.00217 0.00412 -0.01502 -0.01089 1.93938 R5 1.94759 -0.00326 0.00428 -0.01811 -0.01383 1.93376 A1 1.82909 0.00105 0.00469 -0.00908 -0.00445 1.82463 A2 2.00116 0.00271 -0.00520 0.03040 0.02507 2.02623 A3 2.00116 0.00271 -0.00520 0.03040 0.02507 2.02623 A4 1.87240 -0.00240 0.00220 -0.02274 -0.02060 1.85180 A5 1.87240 -0.00240 0.00220 -0.02274 -0.02060 1.85180 A6 1.87898 -0.00227 0.00182 -0.01344 -0.01178 1.86720 A7 1.72264 0.01562 0.01080 0.06419 0.07499 1.79763 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.09353 -0.00080 0.00266 -0.01749 -0.01489 -1.10842 D3 1.09353 0.00080 -0.00266 0.01749 0.01489 1.10842 Item Value Threshold Converged? Maximum Force 0.015624 0.000450 NO RMS Force 0.004538 0.000300 NO Maximum Displacement 0.119647 0.001800 NO RMS Displacement 0.040951 0.001200 NO Predicted change in Energy=-7.984748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.047636 0.000000 0.034810 2 7 0 -0.034991 -0.000000 1.513279 3 1 0 0.947702 0.000000 1.798693 4 1 0 -0.918185 -0.000000 -0.274211 5 1 0 0.483322 0.824888 -0.392952 6 1 0 0.483322 -0.824888 -0.392952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.480776 0.000000 3 H 1.980253 1.023302 0.000000 4 H 1.014054 1.993779 2.788990 0.000000 5 H 1.026276 2.140748 2.387341 1.630571 0.000000 6 H 1.026276 2.140748 2.387341 1.630571 1.649775 6 6 H 0.000000 Stoichiometry H4N2 Framework group CS[SG(H2N2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 0.046545 -0.606605 0.000000 2 7 0 0.046545 0.874171 0.000000 3 1 0 -0.950543 1.104307 0.000000 4 1 0 1.028105 -0.861252 0.000000 5 1 0 -0.364593 -1.058011 0.824888 6 1 0 -0.364593 -1.058011 -0.824888 --------------------------------------------------------------------- Rotational constants (GHZ): 140.2861856 23.6042530 22.6933297 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7945405978 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 78 RedAO= T EigKep= 3.46D-04 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395630/Gau-181920.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 0.001304 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') 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=19250103. 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) = -111.841924134 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0038 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 0.000744198 -0.000000000 0.007215004 2 7 -0.002874379 -0.000000000 -0.003440294 3 1 0.001698236 -0.000000000 -0.001651780 4 1 -0.003609312 0.000000000 -0.000186273 5 1 0.002020628 0.002546556 -0.000968329 6 1 0.002020628 -0.002546556 -0.000968329 ------------------------------------------------------------------- Cartesian Forces: Max 0.007215004 RMS 0.002520947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005018635 RMS 0.002300155 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.19D-04 DEPred=-7.98D-04 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 9.44D-02 DXNew= 8.4853D-01 2.8321D-01 Trust test= 6.49D-01 RLast= 9.44D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34783 R2 -0.01841 0.38564 R3 -0.01885 0.01210 0.38368 R4 -0.01885 0.01210 0.01138 0.38368 R5 -0.01494 0.00232 0.00247 0.00247 0.36563 A1 0.00531 -0.00532 -0.00568 -0.00568 -0.00671 A2 0.00907 -0.00025 -0.00038 -0.00038 0.00579 A3 0.00907 -0.00025 -0.00038 -0.00038 0.00579 A4 -0.01009 -0.00181 -0.00075 -0.00075 -0.00545 A5 -0.01009 -0.00181 -0.00075 -0.00075 -0.00545 A6 -0.00615 0.00553 0.00492 0.00492 0.00167 A7 0.05747 -0.00043 -0.00759 -0.00759 0.00738 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00166 0.01290 0.01073 0.01073 0.00975 D3 0.00166 -0.01290 -0.01073 -0.01073 -0.00975 A1 A2 A3 A4 A5 A1 0.16052 A2 0.00457 0.15490 A3 0.00457 -0.00510 0.15490 A4 -0.00515 0.00442 0.00442 0.15741 A5 -0.00515 0.00442 0.00442 -0.00259 0.15741 A6 -0.00164 -0.00021 -0.00021 -0.00020 -0.00020 A7 0.02464 -0.00784 -0.00784 -0.00437 -0.00437 D1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D2 0.00224 -0.00560 -0.00560 0.00310 0.00310 D3 -0.00224 0.00560 0.00560 -0.00310 -0.00310 A6 A7 D1 D2 D3 A6 0.16151 A7 -0.00114 0.26017 D1 0.00000 -0.00000 0.00230 D2 0.00315 -0.00133 0.00000 0.00439 D3 -0.00315 0.00133 -0.00000 -0.00209 0.00439 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.08622 0.10065 0.14715 0.16000 Eigenvalues --- 0.16046 0.23651 0.35390 0.36824 0.37230 Eigenvalues --- 0.37362 0.43194 RFO step: Lambda=-6.66692254D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.25326. Iteration 1 RMS(Cart)= 0.00907017 RMS(Int)= 0.00005867 Iteration 2 RMS(Cart)= 0.00003689 RMS(Int)= 0.00004688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004688 ClnCor: largest displacement from symmetrization is 4.77D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79826 -0.00502 -0.00132 -0.00917 -0.01049 2.78777 R2 1.91628 0.00349 0.00283 0.00508 0.00791 1.92420 R3 1.93938 0.00331 0.00276 0.00445 0.00721 1.94659 R4 1.93938 0.00331 0.00276 0.00445 0.00721 1.94659 R5 1.93376 0.00117 0.00350 -0.00053 0.00298 1.93674 A1 1.82463 -0.00078 0.00113 -0.00247 -0.00134 1.82329 A2 2.02623 -0.00040 -0.00635 0.00322 -0.00305 2.02317 A3 2.02623 -0.00040 -0.00635 0.00322 -0.00305 2.02317 A4 1.85180 0.00090 0.00522 -0.00013 0.00509 1.85689 A5 1.85180 0.00090 0.00522 -0.00013 0.00509 1.85689 A6 1.86720 0.00003 0.00298 -0.00413 -0.00104 1.86616 A7 1.79763 -0.00398 -0.01899 0.00606 -0.01293 1.78470 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10842 0.00037 0.00377 -0.00010 0.00374 -1.10467 D3 1.10842 -0.00037 -0.00377 0.00010 -0.00374 1.10467 Item Value Threshold Converged? Maximum Force 0.005019 0.000450 NO RMS Force 0.002300 0.000300 NO Maximum Displacement 0.024180 0.001800 NO RMS Displacement 0.009094 0.001200 NO Predicted change in Energy=-9.792264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.046409 -0.000000 0.037968 2 7 0 -0.039006 -0.000000 1.510719 3 1 0 0.948238 0.000000 1.785898 4 1 0 -0.923165 -0.000000 -0.273067 5 1 0 0.488165 0.827637 -0.387425 6 1 0 0.488165 -0.827637 -0.387425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.475225 0.000000 3 H 1.966864 1.024877 0.000000 4 H 1.018242 1.990887 2.782353 0.000000 5 H 1.030093 2.136783 2.370651 1.640095 0.000000 6 H 1.030093 2.136783 2.370651 1.640095 1.655274 6 6 H 0.000000 Stoichiometry H4N2 Framework group CS[SG(H2N2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 0.047130 -0.603581 -0.000000 2 7 0 0.047130 0.871644 0.000000 3 1 0 -0.954390 1.089200 0.000000 4 1 0 1.033086 -0.857958 -0.000000 5 1 0 -0.369255 -1.053839 0.827637 6 1 0 -0.369255 -1.053839 -0.827637 --------------------------------------------------------------------- Rotational constants (GHZ): 138.8815004 23.7848600 22.8414937 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8336843272 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 78 RedAO= T EigKep= 3.39D-04 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395630/Gau-181920.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000434 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') 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=19250103. 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) = -111.842037254 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0039 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 -0.000842986 0.000000000 0.003388949 2 7 0.000100352 0.000000000 -0.002223370 3 1 0.000053776 0.000000000 0.000037856 4 1 0.000101718 -0.000000000 -0.000190802 5 1 0.000293570 0.000296290 -0.000506316 6 1 0.000293570 -0.000296290 -0.000506316 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388949 RMS 0.001001687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002190907 RMS 0.000625197 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.13D-04 DEPred=-9.79D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 8.4853D-01 7.0627D-02 Trust test= 1.16D+00 RLast= 2.35D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25646 R2 0.01174 0.39969 R3 0.02215 0.01134 0.37223 R4 0.02215 0.01134 -0.00007 0.37223 R5 -0.00582 0.00385 0.00114 0.00114 0.36629 A1 0.00305 -0.01248 -0.00839 -0.00839 -0.00697 A2 0.01215 -0.00585 -0.00444 -0.00444 0.00416 A3 0.01215 -0.00585 -0.00444 -0.00444 0.00416 A4 -0.00733 0.00531 0.00241 0.00241 -0.00404 A5 -0.00733 0.00531 0.00241 0.00241 -0.00404 A6 -0.01635 0.01293 0.01151 0.01151 0.00317 A7 0.03218 -0.01061 -0.00568 -0.00568 0.00757 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00260 0.01167 0.00874 0.00874 0.00906 D3 -0.00260 -0.01167 -0.00874 -0.00874 -0.00906 A1 A2 A3 A4 A5 A1 0.16437 A2 0.00551 0.15589 A3 0.00551 -0.00411 0.15589 A4 -0.00752 0.00283 0.00283 0.15977 A5 -0.00752 0.00283 0.00283 -0.00023 0.15977 A6 -0.00351 -0.00051 -0.00051 0.00150 0.00150 A7 0.03149 -0.00464 -0.00464 -0.00873 -0.00873 D1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D2 0.00195 -0.00572 -0.00572 0.00322 0.00322 D3 -0.00195 0.00572 0.00572 -0.00322 -0.00322 A6 A7 D1 D2 D3 A6 0.16104 A7 -0.00755 0.26602 D1 0.00000 -0.00000 0.00230 D2 0.00362 -0.00131 0.00000 0.00403 D3 -0.00362 0.00131 -0.00000 -0.00173 0.00403 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.08660 0.10076 0.14256 0.16000 Eigenvalues --- 0.16241 0.23046 0.30113 0.36631 0.37000 Eigenvalues --- 0.37230 0.41443 RFO step: Lambda=-2.32068361D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.16260. Iteration 1 RMS(Cart)= 0.00200947 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 ClnCor: largest displacement from symmetrization is 6.52D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78777 -0.00219 -0.00171 -0.00801 -0.00971 2.77806 R2 1.92420 -0.00004 0.00129 -0.00095 0.00034 1.92453 R3 1.94659 0.00057 0.00117 0.00116 0.00233 1.94892 R4 1.94659 0.00057 0.00117 0.00116 0.00233 1.94892 R5 1.93674 0.00006 0.00048 -0.00057 -0.00008 1.93666 A1 1.82329 0.00021 -0.00022 0.00164 0.00142 1.82471 A2 2.02317 0.00025 -0.00050 0.00298 0.00248 2.02565 A3 2.02317 0.00025 -0.00050 0.00298 0.00248 2.02565 A4 1.85689 -0.00018 0.00083 -0.00214 -0.00132 1.85557 A5 1.85689 -0.00018 0.00083 -0.00214 -0.00132 1.85557 A6 1.86616 -0.00040 -0.00017 -0.00397 -0.00414 1.86202 A7 1.78470 0.00004 -0.00210 0.00327 0.00117 1.78587 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.10467 0.00005 0.00061 0.00005 0.00066 -1.10402 D3 1.10467 -0.00005 -0.00061 -0.00005 -0.00066 1.10402 Item Value Threshold Converged? Maximum Force 0.002191 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.005045 0.001800 NO RMS Displacement 0.002010 0.001200 NO Predicted change in Energy=-1.386145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.046153 0.000000 0.040638 2 7 0 -0.039229 -0.000000 1.508242 3 1 0 0.947600 0.000000 1.784742 4 1 0 -0.923092 -0.000000 -0.272001 5 1 0 0.488687 0.827354 -0.387477 6 1 0 0.488687 -0.827354 -0.387477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.470085 0.000000 3 H 1.963290 1.024834 0.000000 4 H 1.018420 1.987581 2.780230 0.000000 5 H 1.031326 2.134704 2.369315 1.640417 0.000000 6 H 1.031326 2.134704 2.369315 1.640417 1.654708 6 6 H 0.000000 Stoichiometry H4N2 Framework group CS[SG(H2N2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 0.047183 -0.600966 0.000000 2 7 0 0.047183 0.869119 -0.000000 3 1 0 -0.954039 1.087838 -0.000000 4 1 0 1.032950 -0.856784 0.000000 5 1 0 -0.369739 -1.054061 0.827354 6 1 0 -0.369739 -1.054061 -0.827354 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9168307 23.9096384 22.9555439 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8963345747 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 78 RedAO= T EigKep= 3.35D-04 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395630/Gau-181920.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000038 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=19250103. 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) = -111.842056543 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0038 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 -0.000429001 0.000000000 0.001438388 2 7 0.000348040 0.000000000 -0.000937983 3 1 -0.000070687 -0.000000000 0.000219753 4 1 0.000154874 -0.000000000 -0.000270737 5 1 -0.000001613 0.000033722 -0.000224711 6 1 -0.000001613 -0.000033722 -0.000224711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438388 RMS 0.000441449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000733254 RMS 0.000266715 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.93D-05 DEPred=-1.39D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 8.4853D-01 3.5812D-02 Trust test= 1.39D+00 RLast= 1.19D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.20862 R2 0.00740 0.39973 R3 0.02887 0.01132 0.37119 R4 0.02887 0.01132 -0.00111 0.37119 R5 -0.00681 -0.00143 -0.00072 -0.00072 0.36654 A1 0.03359 -0.01867 -0.01935 -0.01935 -0.00583 A2 0.02043 -0.00198 -0.00457 -0.00457 0.00439 A3 0.02043 -0.00198 -0.00457 -0.00457 0.00439 A4 -0.02224 0.00533 0.00620 0.00620 -0.00522 A5 -0.02224 0.00533 0.00620 0.00620 -0.00522 A6 -0.03573 0.01115 0.01533 0.01533 0.00303 A7 0.06883 -0.00724 -0.01447 -0.01447 0.00941 D1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 -0.00393 0.01179 0.01089 0.01089 0.00979 D3 0.00393 -0.01179 -0.01089 -0.01089 -0.00979 A1 A2 A3 A4 A5 A1 0.16832 A2 0.00163 0.15436 A3 0.00163 -0.00564 0.15436 A4 -0.00845 0.00537 0.00537 0.15907 A5 -0.00845 0.00537 0.00537 -0.00093 0.15907 A6 0.00180 0.00224 0.00224 -0.00163 -0.00163 A7 0.03612 -0.01018 -0.01018 -0.00770 -0.00770 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D2 0.00173 -0.00551 -0.00551 0.00345 0.00345 D3 -0.00173 0.00551 0.00551 -0.00345 -0.00345 A6 A7 D1 D2 D3 A6 0.15572 A7 -0.00150 0.26707 D1 0.00000 0.00000 0.00230 D2 0.00291 -0.00361 -0.00000 0.00438 D3 -0.00291 0.00361 0.00000 -0.00208 0.00438 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.08653 0.09147 0.10053 0.16000 Eigenvalues --- 0.16045 0.19801 0.33197 0.36657 0.37085 Eigenvalues --- 0.37230 0.41489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.03659066D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80897 -0.80897 Iteration 1 RMS(Cart)= 0.00158736 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 ClnCor: largest displacement from symmetrization is 8.56D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77806 -0.00073 -0.00786 0.00083 -0.00703 2.77103 R2 1.92453 -0.00006 0.00027 -0.00002 0.00025 1.92479 R3 1.94892 0.00012 0.00189 -0.00047 0.00141 1.95033 R4 1.94892 0.00012 0.00189 -0.00047 0.00141 1.95033 R5 1.93666 -0.00001 -0.00007 -0.00023 -0.00030 1.93636 A1 1.82471 0.00033 0.00115 0.00161 0.00275 1.82746 A2 2.02565 0.00014 0.00201 0.00042 0.00242 2.02807 A3 2.02565 0.00014 0.00201 0.00042 0.00242 2.02807 A4 1.85557 -0.00024 -0.00107 -0.00140 -0.00248 1.85309 A5 1.85557 -0.00024 -0.00107 -0.00140 -0.00248 1.85309 A6 1.86202 -0.00020 -0.00335 0.00001 -0.00334 1.85868 A7 1.78587 0.00045 0.00095 0.00236 0.00331 1.78918 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.10402 0.00001 0.00053 -0.00042 0.00012 -1.10390 D3 1.10402 -0.00001 -0.00053 0.00042 -0.00012 1.10390 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.003904 0.001800 NO RMS Displacement 0.001588 0.001200 NO Predicted change in Energy=-5.183354D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.045965 0.000000 0.042704 2 7 0 -0.038533 -0.000000 1.506633 3 1 0 0.947353 0.000000 1.785903 4 1 0 -0.922687 -0.000000 -0.272200 5 1 0 0.488354 0.826922 -0.388187 6 1 0 0.488354 -0.826922 -0.388187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.466366 0.000000 3 H 1.962459 1.024677 0.000000 4 H 1.018554 1.986448 2.780799 0.000000 5 H 1.032073 2.133483 2.370896 1.639601 0.000000 6 H 1.032073 2.133483 2.370896 1.639601 1.653843 6 6 H 0.000000 Stoichiometry H4N2 Framework group CS[SG(H2N2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 0.047156 -0.599057 0.000000 2 7 0 0.047156 0.867309 -0.000000 3 1 0 -0.953185 1.089304 -0.000000 4 1 0 1.032344 -0.857620 0.000000 5 1 0 -0.369669 -1.054724 0.826922 6 1 0 -0.369669 -1.054724 -0.826922 --------------------------------------------------------------------- Rotational constants (GHZ): 139.0998068 23.9889285 23.0306186 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9399490645 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 78 RedAO= T EigKep= 3.32D-04 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395630/Gau-181920.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000105 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=19250103. 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) = -111.842061914 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0038 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 -0.000035261 -0.000000000 0.000015922 2 7 0.000071280 0.000000000 0.000014009 3 1 -0.000016118 0.000000000 0.000026275 4 1 0.000077940 0.000000000 -0.000068994 5 1 -0.000048921 -0.000017384 0.000006394 6 1 -0.000048921 0.000017384 0.000006394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077940 RMS 0.000036539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105056 RMS 0.000043952 Search for a local minimum. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.37D-06 DEPred=-5.18D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 8.4853D-01 3.1069D-02 Trust test= 1.04D+00 RLast= 1.04D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.21134 R2 0.00719 0.39541 R3 0.02901 0.00729 0.36811 R4 0.02901 0.00729 -0.00419 0.36811 R5 -0.00771 -0.00436 -0.00167 -0.00167 0.36823 A1 0.03439 -0.01490 -0.01625 -0.01625 -0.00238 A2 0.01937 0.00018 -0.00338 -0.00338 0.00343 A3 0.01937 0.00018 -0.00338 -0.00338 0.00343 A4 -0.02336 0.00268 0.00457 0.00457 -0.00605 A5 -0.02336 0.00268 0.00457 0.00457 -0.00605 A6 -0.03299 0.00824 0.01307 0.01307 0.00289 A7 0.06525 -0.00132 -0.00895 -0.00895 0.00828 D1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 -0.00356 0.00991 0.00975 0.00975 0.00968 D3 0.00356 -0.00991 -0.00975 -0.00975 -0.00968 A1 A2 A3 A4 A5 A1 0.16313 A2 -0.00152 0.15529 A3 -0.00152 -0.00471 0.15529 A4 -0.00410 0.00631 0.00631 0.15652 A5 -0.00410 0.00631 0.00631 -0.00348 0.15652 A6 0.00535 0.00191 0.00191 -0.00327 -0.00327 A7 0.02101 -0.00929 -0.00929 -0.00178 -0.00178 D1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D2 0.00334 -0.00525 -0.00525 0.00260 0.00260 D3 -0.00334 0.00525 0.00525 -0.00260 -0.00260 A6 A7 D1 D2 D3 A6 0.15572 A7 0.00075 0.25914 D1 0.00000 -0.00000 0.00230 D2 0.00231 -0.00085 -0.00000 0.00411 D3 -0.00231 0.00085 0.00000 -0.00181 0.00411 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.08705 0.08886 0.10026 0.16000 Eigenvalues --- 0.16471 0.20019 0.31662 0.36678 0.37047 Eigenvalues --- 0.37230 0.40313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.28401659D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17615 -0.30611 0.12996 Iteration 1 RMS(Cart)= 0.00026578 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 6.34D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77103 0.00004 0.00002 -0.00004 -0.00001 2.77102 R2 1.92479 -0.00005 0.00000 -0.00011 -0.00011 1.92468 R3 1.95033 -0.00004 -0.00005 -0.00001 -0.00006 1.95027 R4 1.95033 -0.00004 -0.00005 -0.00001 -0.00006 1.95027 R5 1.93636 -0.00001 -0.00004 0.00001 -0.00004 1.93632 A1 1.82746 0.00011 0.00030 0.00032 0.00062 1.82808 A2 2.02807 -0.00000 0.00010 -0.00009 0.00001 2.02809 A3 2.02807 -0.00000 0.00010 -0.00009 0.00001 2.02809 A4 1.85309 -0.00006 -0.00026 -0.00015 -0.00041 1.85268 A5 1.85309 -0.00006 -0.00026 -0.00015 -0.00041 1.85268 A6 1.85868 0.00001 -0.00005 0.00014 0.00009 1.85876 A7 1.78918 0.00006 0.00043 -0.00027 0.00016 1.78933 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10390 -0.00001 -0.00006 -0.00001 -0.00008 -1.10398 D3 1.10390 0.00001 0.00006 0.00001 0.00008 1.10398 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000704 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-6.375284D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4664 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0186 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0321 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0321 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0247 -DE/DX = 0.0 ! ! A1 A(2,1,4) 104.7056 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 116.2 -DE/DX = 0.0 ! ! A3 A(2,1,6) 116.2 -DE/DX = 0.0 ! ! A4 A(4,1,5) 106.1745 -DE/DX = -0.0001 ! ! A5 A(4,1,6) 106.1745 -DE/DX = -0.0001 ! ! A6 A(5,1,6) 106.4943 -DE/DX = 0.0 ! ! A7 A(1,2,3) 102.5123 -DE/DX = 0.0001 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -63.2488 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 63.2488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.045965 0.000000 0.042704 2 7 0 -0.038533 -0.000000 1.506633 3 1 0 0.947353 0.000000 1.785903 4 1 0 -0.922687 -0.000000 -0.272200 5 1 0 0.488354 0.826922 -0.388187 6 1 0 0.488354 -0.826922 -0.388187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.466366 0.000000 3 H 1.962459 1.024677 0.000000 4 H 1.018554 1.986448 2.780799 0.000000 5 H 1.032073 2.133483 2.370896 1.639601 0.000000 6 H 1.032073 2.133483 2.370896 1.639601 1.653843 6 6 H 0.000000 Stoichiometry H4N2 Framework group CS[SG(H2N2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 0.047156 -0.599057 -0.000000 2 7 0 0.047156 0.867309 -0.000000 3 1 0 -0.953185 1.089304 0.000000 4 1 0 1.032344 -0.857620 -0.000000 5 1 0 -0.369669 -1.054724 0.826922 6 1 0 -0.369669 -1.054724 -0.826922 --------------------------------------------------------------------- Rotational constants (GHZ): 139.0998068 23.9889285 23.0306186 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.43542 -14.23996 -0.99506 -0.73107 -0.57144 Alpha occ. eigenvalues -- -0.56128 -0.43977 -0.25275 -0.16692 Alpha virt. eigenvalues -- -0.02672 0.04590 0.05149 0.05499 0.11007 Alpha virt. eigenvalues -- 0.11893 0.13368 0.14904 0.16508 0.19890 Alpha virt. eigenvalues -- 0.21071 0.22426 0.26102 0.44861 0.45992 Alpha virt. eigenvalues -- 0.54909 0.59109 0.62471 0.63321 0.69528 Alpha virt. eigenvalues -- 0.76677 0.79173 0.79329 0.86961 0.87615 Alpha virt. eigenvalues -- 0.95166 1.00294 1.20248 1.26349 1.32635 Alpha virt. eigenvalues -- 1.36807 1.42249 1.44749 1.46516 1.57910 Alpha virt. eigenvalues -- 1.78567 1.84451 1.88125 1.89475 1.94343 Alpha virt. eigenvalues -- 2.03540 2.24005 2.31722 2.36480 2.41601 Alpha virt. eigenvalues -- 2.42659 2.49697 2.63819 2.64147 2.74739 Alpha virt. eigenvalues -- 2.81916 3.77812 3.91832 4.40136 4.50095 Alpha virt. eigenvalues -- 4.53963 4.82746 4.85803 4.92246 4.95010 Alpha virt. eigenvalues -- 5.04007 5.05034 5.09540 5.09738 5.12093 Alpha virt. eigenvalues -- 5.16567 5.31496 35.46642 35.58311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.524662 -0.309956 0.081056 0.442844 0.258477 0.258477 2 N -0.309956 7.990317 0.160792 -0.123590 0.001909 0.001909 3 H 0.081056 0.160792 0.632732 0.014476 -0.020745 -0.020745 4 H 0.442844 -0.123590 0.014476 0.435651 -0.040192 -0.040192 5 H 0.258477 0.001909 -0.020745 -0.040192 0.611377 -0.067577 6 H 0.258477 0.001909 -0.020745 -0.040192 -0.067577 0.611377 Mulliken charges: 1 1 N -0.255560 2 N -0.721382 3 H 0.152435 4 H 0.311004 5 H 0.256751 6 H 0.256751 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.568947 2 N -0.568947 Electronic spatial extent (au): = 86.4013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0831 Y= -5.4402 Z= -0.0000 Tot= 5.5469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1243 YY= -14.6086 ZZ= -14.6893 XY= -2.2535 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6831 YY= -0.8012 ZZ= -0.8819 XY= -2.2535 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0741 YYY= -10.0979 ZZZ= -0.0000 XYY= -2.6782 XXY= -3.7185 XXZ= 0.0000 XZZ= -1.3506 YZZ= -6.3393 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.2590 YYYY= -73.6070 ZZZZ= -23.6307 XXXY= -2.1738 XXXZ= -0.0000 YYYX= -2.1249 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.6496 XXZZ= -7.8672 YYZZ= -17.2177 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.7839 N-N= 4.093994906452D+01 E-N=-3.433111385992D+02 KE= 1.114169133167D+02 Symmetry A' KE= 1.054871675804D+02 Symmetry A" KE= 5.929745736322D+00 B after Tr= -0.034768 0.000000 -0.027965 Rot= 0.999923 0.000000 -0.012386 0.000000 Ang= -1.42 deg. Final structure in terms of initial Z-matrix: N N,1,B1 H,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.46636577 B2=1.02467743 B3=1.01855373 B4=1.03207281 B5=1.03207281 A1=102.51229377 A2=104.7056309 A3=116.20004769 A4=116.20004769 D1=180. D2=-63.24881767 D3=63.24881767 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\FOpt\RB3LYP\6-311+G(2d,p)\H4N2\ESSELMAN\13-Aug-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\H4N2 HN-NH3\\0,1\N,0.045964909 6,0.,0.0427038819\N,-0.0385330252,0.,1.5066330725\H,0.9473533556,0.,1. 7859033185\H,-0.9226873862,0.,-0.2721999704\H,0.4883539103,0.826921681 4,-0.3881868179\H,0.4883539103,-0.8269216814,-0.3881868179\\Version=ES 64L-G16RevC.01\State=1-A'\HF=-111.8420619\RMSD=4.905e-09\RMSF=3.654e-0 5\Dipole=0.5487589,0.,-2.1122171\Quadrupole=1.0524255,-0.6556701,-0.39 67554,0.,1.7705494,0.\PG=CS [SG(H2N2),X(H2)]\\@ The archive entry for this job was punched. WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 4 minutes 7.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 07:06:45 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-1704971/395630/Gau-181920.chk" ----------- H4N2 HN-NH3 ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.0459649096,0.,0.0427038819 N,0,-0.0385330252,0.,1.5066330725 H,0,0.9473533556,0.,1.7859033185 H,0,-0.9226873862,0.,-0.2721999704 H,0,0.4883539103,0.8269216814,-0.3881868179 H,0,0.4883539103,-0.8269216814,-0.3881868179 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4664 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0186 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0321 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0321 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0247 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 104.7056 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.2 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 116.2 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 106.1745 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 106.1745 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.4943 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 102.5123 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) -63.2488 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 63.2488 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 0.045965 0.000000 0.042704 2 7 0 -0.038533 -0.000000 1.506633 3 1 0 0.947353 0.000000 1.785903 4 1 0 -0.922687 -0.000000 -0.272200 5 1 0 0.488354 0.826922 -0.388187 6 1 0 0.488354 -0.826922 -0.388187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.466366 0.000000 3 H 1.962459 1.024677 0.000000 4 H 1.018554 1.986448 2.780799 0.000000 5 H 1.032073 2.133483 2.370896 1.639601 0.000000 6 H 1.032073 2.133483 2.370896 1.639601 1.653843 6 6 H 0.000000 Stoichiometry H4N2 Framework group CS[SG(H2N2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 0.047156 -0.599057 -0.000000 2 7 0 0.047156 0.867309 0.000000 3 1 0 -0.953185 1.089304 0.000000 4 1 0 1.032344 -0.857620 -0.000000 5 1 0 -0.369669 -1.054724 0.826922 6 1 0 -0.369669 -1.054724 -0.826922 --------------------------------------------------------------------- Rotational constants (GHZ): 139.0998068 23.9889285 23.0306186 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9399490645 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 78 RedAO= T EigKep= 3.32D-04 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395630/Gau-181920.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=19250103. 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) = -111.842061914 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 78 NOA= 9 NOB= 9 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.32121913D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=19199630. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 3.45D-15 5.56D-09 XBig12= 2.37D+01 1.97D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 3.45D-15 5.56D-09 XBig12= 1.49D+00 5.00D-01. 18 vectors produced by pass 2 Test12= 3.45D-15 5.56D-09 XBig12= 1.43D-02 3.41D-02. 18 vectors produced by pass 3 Test12= 3.45D-15 5.56D-09 XBig12= 5.73D-05 3.00D-03. 18 vectors produced by pass 4 Test12= 3.45D-15 5.56D-09 XBig12= 7.09D-08 8.54D-05. 11 vectors produced by pass 5 Test12= 3.45D-15 5.56D-09 XBig12= 8.33D-11 3.08D-06. 3 vectors produced by pass 6 Test12= 3.45D-15 5.56D-09 XBig12= 7.66D-14 8.74D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 104 with 18 vectors. Isotropic polarizability for W= 0.000000 24.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.43542 -14.23996 -0.99506 -0.73107 -0.57144 Alpha occ. eigenvalues -- -0.56128 -0.43977 -0.25275 -0.16692 Alpha virt. eigenvalues -- -0.02672 0.04590 0.05149 0.05499 0.11007 Alpha virt. eigenvalues -- 0.11893 0.13368 0.14904 0.16508 0.19890 Alpha virt. eigenvalues -- 0.21071 0.22426 0.26102 0.44861 0.45992 Alpha virt. eigenvalues -- 0.54909 0.59109 0.62471 0.63321 0.69528 Alpha virt. eigenvalues -- 0.76677 0.79173 0.79329 0.86961 0.87615 Alpha virt. eigenvalues -- 0.95166 1.00294 1.20248 1.26349 1.32635 Alpha virt. eigenvalues -- 1.36807 1.42249 1.44749 1.46516 1.57910 Alpha virt. eigenvalues -- 1.78567 1.84451 1.88125 1.89475 1.94343 Alpha virt. eigenvalues -- 2.03540 2.24005 2.31722 2.36480 2.41601 Alpha virt. eigenvalues -- 2.42659 2.49697 2.63819 2.64147 2.74739 Alpha virt. eigenvalues -- 2.81916 3.77812 3.91832 4.40136 4.50095 Alpha virt. eigenvalues -- 4.53963 4.82746 4.85803 4.92246 4.95010 Alpha virt. eigenvalues -- 5.04007 5.05034 5.09540 5.09738 5.12093 Alpha virt. eigenvalues -- 5.16567 5.31496 35.46642 35.58311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.524662 -0.309956 0.081056 0.442844 0.258477 0.258477 2 N -0.309956 7.990317 0.160792 -0.123590 0.001909 0.001909 3 H 0.081056 0.160792 0.632732 0.014476 -0.020745 -0.020745 4 H 0.442844 -0.123590 0.014476 0.435651 -0.040192 -0.040192 5 H 0.258477 0.001909 -0.020745 -0.040192 0.611377 -0.067577 6 H 0.258477 0.001909 -0.020745 -0.040192 -0.067577 0.611377 Mulliken charges: 1 1 N -0.255560 2 N -0.721382 3 H 0.152435 4 H 0.311004 5 H 0.256751 6 H 0.256751 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.568947 2 N -0.568947 APT charges: 1 1 N 0.150872 2 N -0.478923 3 H 0.055080 4 H 0.194582 5 H 0.039195 6 H 0.039195 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.423844 2 N -0.423844 Electronic spatial extent (au): = 86.4013 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0831 Y= -5.4402 Z= 0.0000 Tot= 5.5469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1243 YY= -14.6086 ZZ= -14.6893 XY= -2.2535 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6831 YY= -0.8012 ZZ= -0.8819 XY= -2.2535 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0741 YYY= -10.0979 ZZZ= -0.0000 XYY= -2.6782 XXY= -3.7185 XXZ= -0.0000 XZZ= -1.3506 YZZ= -6.3393 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.2590 YYYY= -73.6070 ZZZZ= -23.6307 XXXY= -2.1738 XXXZ= -0.0000 YYYX= -2.1249 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -14.6496 XXZZ= -7.8672 YYZZ= -17.2177 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.7839 N-N= 4.093994906452D+01 E-N=-3.433111377405D+02 KE= 1.114169129701D+02 Symmetry A' KE= 1.054871673710D+02 Symmetry A" KE= 5.929745599124D+00 Exact polarizability: 19.814 0.586 29.885 -0.000 -0.000 23.664 Approx polarizability: 26.186 0.541 38.339 0.000 -0.000 28.633 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 --- -7.9968 -0.0011 -0.0010 -0.0002 8.7379 25.1051 Low frequencies --- 369.4203 766.3366 1011.3002 Diagonal vibrational polarizability: 0.8442501 2.1377201 21.8177230 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 369.4198 766.3366 1011.3002 Red. masses -- 1.0690 11.1750 1.1159 Frc consts -- 0.0860 3.8667 0.6724 IR Inten -- 105.8690 10.6357 59.4470 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.00 -0.60 -0.00 -0.08 -0.02 -0.00 2 7 -0.00 -0.00 -0.07 0.01 0.65 0.00 0.03 -0.01 0.00 3 1 0.00 0.00 0.85 -0.18 0.01 0.00 0.13 0.40 0.00 4 1 0.00 0.00 0.33 0.06 -0.24 0.00 0.09 0.67 0.00 5 1 -0.26 0.04 -0.12 -0.01 -0.25 0.03 0.27 -0.33 0.03 6 1 0.26 -0.04 -0.12 -0.01 -0.25 -0.03 0.27 -0.33 -0.03 4 5 6 A" A' A' Frequencies -- 1033.5616 1471.1106 1472.8723 Red. masses -- 1.2118 1.1915 1.1142 Frc consts -- 0.7627 1.5192 1.4241 IR Inten -- 32.8929 13.4986 2.1896 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.11 0.05 -0.09 0.00 0.06 0.02 0.00 2 7 -0.00 0.00 0.06 -0.04 -0.04 -0.00 -0.06 -0.00 -0.00 3 1 -0.00 -0.00 0.01 0.09 0.50 -0.00 0.12 0.75 -0.00 4 1 -0.00 -0.00 0.18 0.15 0.37 -0.00 -0.06 -0.51 -0.00 5 1 -0.00 0.66 0.21 -0.21 0.48 0.11 -0.02 -0.24 -0.14 6 1 0.00 -0.66 0.21 -0.21 0.48 -0.11 -0.02 -0.24 0.14 7 8 9 A" A' A" Frequencies -- 1640.6527 1668.1141 3204.9580 Red. masses -- 1.0618 1.0455 1.0963 Frc consts -- 1.6839 1.7140 6.6349 IR Inten -- 11.1715 28.6260 0.2709 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.06 -0.05 -0.01 0.00 -0.00 -0.00 -0.08 2 7 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 3 1 0.00 0.00 -0.01 0.01 0.11 0.00 0.00 -0.00 0.01 4 1 -0.00 -0.00 0.75 -0.11 -0.34 -0.00 -0.00 0.00 -0.03 5 1 0.41 -0.20 0.09 0.49 0.23 0.37 -0.31 -0.27 0.57 6 1 -0.41 0.20 0.09 0.49 0.23 -0.37 0.31 0.27 0.57 10 11 12 A' A' A' Frequencies -- 3225.3015 3391.2092 3496.8949 Red. masses -- 1.0347 1.0751 1.0773 Frc consts -- 6.3414 7.2843 7.7617 IR Inten -- 112.1852 43.0959 30.6392 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.03 -0.00 0.01 -0.00 0.00 -0.07 0.01 -0.00 2 7 -0.00 0.01 0.00 -0.07 0.02 -0.00 -0.01 0.00 0.00 3 1 0.02 -0.01 0.00 0.97 -0.23 -0.00 0.10 -0.03 -0.00 4 1 0.12 -0.01 0.00 -0.11 0.02 0.00 0.96 -0.23 -0.00 5 1 -0.28 -0.26 0.59 0.00 0.00 -0.01 0.01 0.03 -0.06 6 1 -0.28 -0.26 -0.59 0.00 0.00 0.01 0.01 0.03 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 32.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.974434 75.232256 78.362689 X -0.058251 0.998302 0.000000 Y 0.998302 0.058251 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.67574 1.15129 1.10530 Rotational constants (GHZ): 139.09981 23.98893 23.03062 Zero-point vibrational energy 136085.6 (Joules/Mol) 32.52523 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 531.51 1102.59 1455.04 1487.06 2116.60 (Kelvin) 2119.13 2360.53 2400.04 4611.22 4640.49 4879.19 5031.25 Zero-point correction= 0.051832 (Hartree/Particle) Thermal correction to Energy= 0.055178 Thermal correction to Enthalpy= 0.056122 Thermal correction to Gibbs Free Energy= 0.029120 Sum of electronic and zero-point Energies= -111.790230 Sum of electronic and thermal Energies= -111.786884 Sum of electronic and thermal Enthalpies= -111.785940 Sum of electronic and thermal Free Energies= -111.812942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.624 9.163 56.829 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.325 Rotational 0.889 2.981 18.976 Vibrational 32.847 3.202 1.528 Vibration 1 0.742 1.535 1.082 Q Log10(Q) Ln(Q) Total Bot 0.403261D-13 -13.394414 -30.841778 Total V=0 0.279736D+11 10.446748 24.054527 Vib (Bot) 0.180717D-23 -23.743001 -54.670281 Vib (Bot) 1 0.493019D+00 -0.307137 -0.707208 Vib (V=0) 0.125361D+01 0.098161 0.226025 Vib (V=0) 1 0.120219D+01 0.079972 0.184143 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712756D+07 6.852941 15.779479 Rotational 0.313074D+04 3.495647 8.049024 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000035246 0.000000000 0.000015934 2 7 0.000071294 -0.000000000 0.000014023 3 1 -0.000016138 -0.000000000 0.000026265 4 1 0.000077931 0.000000000 -0.000068999 5 1 -0.000048921 -0.000017386 0.000006389 6 1 -0.000048921 0.000017386 0.000006389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077931 RMS 0.000036540 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105056 RMS 0.000043952 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.20935 R2 0.01149 0.43594 R3 0.03048 0.00383 0.36895 R4 0.03048 0.00383 0.01249 0.36895 R5 -0.00809 -0.00234 0.00113 0.00113 0.40960 A1 0.03073 -0.00634 -0.00313 -0.00313 0.00243 A2 0.01619 -0.00408 -0.02452 -0.00016 -0.00063 A3 0.01619 -0.00408 -0.00016 -0.02452 -0.00063 A4 -0.02286 0.00991 0.01643 -0.00354 -0.00069 A5 -0.02286 0.00991 -0.00354 0.01643 -0.00069 A6 -0.02328 -0.00239 0.01739 0.01739 0.00019 A7 0.07359 0.00718 -0.00377 -0.00377 0.01669 D1 0.00000 0.00000 -0.00216 0.00216 0.00000 D2 0.00144 0.00575 0.00277 -0.00445 0.00047 D3 -0.00144 -0.00575 0.00445 -0.00277 -0.00047 A1 A2 A3 A4 A5 A1 0.10235 A2 -0.01825 0.09778 A3 -0.01825 -0.02396 0.09778 A4 -0.03460 -0.02689 0.00053 0.07121 A5 -0.03460 0.00053 -0.02689 -0.00084 0.07121 A6 0.00087 -0.03676 -0.03676 0.00006 0.00006 A7 0.02536 -0.00628 -0.00628 -0.00790 -0.00790 D1 0.00000 -0.01125 0.01125 -0.02457 0.02457 D2 0.01717 -0.00405 -0.01355 0.02546 0.00017 D3 -0.01717 0.01355 0.00405 -0.00017 -0.02546 A6 A7 D1 D2 D3 A6 0.07443 A7 0.00267 0.25639 D1 -0.00000 -0.00000 0.02580 D2 -0.01925 0.00415 -0.01075 0.03035 D3 0.01925 -0.00415 -0.01075 -0.01535 0.03035 ITU= 0 Eigenvalues --- 0.00421 0.08833 0.09392 0.09595 0.12988 Eigenvalues --- 0.13376 0.17987 0.31869 0.36101 0.39365 Eigenvalues --- 0.41159 0.43958 Angle between quadratic step and forces= 27.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029956 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.51D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77103 0.00004 0.00000 -0.00004 -0.00004 2.77099 R2 1.92479 -0.00005 0.00000 -0.00009 -0.00009 1.92470 R3 1.95033 -0.00004 0.00000 -0.00008 -0.00008 1.95026 R4 1.95033 -0.00004 0.00000 -0.00008 -0.00008 1.95026 R5 1.93636 -0.00001 0.00000 -0.00003 -0.00003 1.93633 A1 1.82746 0.00011 0.00000 0.00071 0.00071 1.82817 A2 2.02807 -0.00000 0.00000 -0.00000 -0.00000 2.02807 A3 2.02807 -0.00000 0.00000 -0.00000 -0.00000 2.02807 A4 1.85309 -0.00006 0.00000 -0.00046 -0.00046 1.85264 A5 1.85309 -0.00006 0.00000 -0.00046 -0.00046 1.85264 A6 1.85868 0.00001 0.00000 0.00012 0.00012 1.85879 A7 1.78918 0.00006 0.00000 0.00014 0.00014 1.78932 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10390 -0.00001 0.00000 -0.00008 -0.00008 -1.10398 D3 1.10390 0.00001 0.00000 0.00008 0.00008 1.10398 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000820 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-7.497790D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4664 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0186 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0321 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0321 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0247 -DE/DX = 0.0 ! ! A1 A(2,1,4) 104.7056 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 116.2 -DE/DX = 0.0 ! ! A3 A(2,1,6) 116.2 -DE/DX = 0.0 ! ! A4 A(4,1,5) 106.1745 -DE/DX = -0.0001 ! ! A5 A(4,1,6) 106.1745 -DE/DX = -0.0001 ! ! A6 A(5,1,6) 106.4943 -DE/DX = 0.0 ! ! A7 A(1,2,3) 102.5123 -DE/DX = 0.0001 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -63.2488 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 63.2488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.218234D+01 0.554695D+01 0.185026D+02 x 0.548759D+00 0.139481D+01 0.465257D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.211222D+01 -0.536872D+01 -0.179081D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.244544D+02 0.362377D+01 0.403199D+01 aniso 0.885947D+01 0.131284D+01 0.146073D+01 xx 0.199152D+02 0.295113D+01 0.328357D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.236645D+02 0.350671D+01 0.390175D+01 zx -0.116133D+01 -0.172091D+00 -0.191477D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.297837D+02 0.441348D+01 0.491066D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.10436222 -0.00000000 -0.05626409 7 0.64544556 -0.00000000 -2.77395326 1 2.58134289 -0.00000000 -2.81626658 1 -1.81694624 0.00000000 0.05941266 1 0.70874411 -1.56265550 0.94205287 1 0.70874411 1.56265550 0.94205287 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.218234D+01 0.554695D+01 0.185026D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.218234D+01 0.554695D+01 0.185026D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.244544D+02 0.362377D+01 0.403199D+01 aniso 0.885947D+01 0.131284D+01 0.146073D+01 xx 0.199739D+02 0.295982D+01 0.329325D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.236645D+02 0.350671D+01 0.390175D+01 zx -0.138727D+01 -0.205573D+00 -0.228730D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.297250D+02 0.440478D+01 0.490098D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\Freq\RB3LYP\6-311+G(2d,p)\H4N2\ESSELMAN\13-Aug-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\H4N2 HN-NH3\\0,1\N,0.0459649096,0.,0.0427038819\N,-0.03853 30252,0.,1.5066330725\H,0.9473533556,0.,1.7859033185\H,-0.9226873862,0 .,-0.2721999704\H,0.4883539103,0.8269216814,-0.3881868179\H,0.48835391 03,-0.8269216814,-0.3881868179\\Version=ES64L-G16RevC.01\State=1-A'\HF =-111.8420619\RMSD=1.387e-09\RMSF=3.654e-05\ZeroPoint=0.0518323\Therma l=0.0551776\ETot=-111.7868843\HTot=-111.7859401\GTot=-111.8129416\Dipo le=0.548759,0.,-2.1122168\DipoleDeriv=-0.0374018,0.,-0.0019534,0.,0.17 9505,0.,-0.147832,0.,0.3105128,-0.2749648,0.,-0.1897124,0.,-0.8408349, 0.,0.0023055,0.,-0.3209701,-0.2311183,0.,-0.0519602,0.,0.2888103,0.,0. 0162678,0.,0.107547,0.2061967,0.,-0.0062955,0.,0.1899307,0.,-0.0215479 ,0.,0.1876172,0.1686441,-0.03761,0.1249608,-0.045234,0.0912944,0.16938 91,0.0754033,0.1522148,-0.1423534,0.1686441,0.03761,0.1249608,0.045234 ,0.0912944,-0.1693891,0.0754033,-0.1522148,-0.1423534\Polar=19.91518,0 .,23.6644813,-1.1613301,0.,29.7836523\Quadrupole=1.0524255,-0.6556701, -0.3967554,0.,1.7705495,0.\PG=CS [SG(H2N2),X(H2)]\NImag=0\\0.70843321, 0.,0.62660055,0.04479160,0.,0.33633012,-0.08938378,0.,-0.03810161,0.46 184968,0.,-0.05528782,0.,0.,0.03210840,0.00661258,0.,-0.08573635,0.088 03707,0.,0.23609006,0.00219471,0.,0.01821821,-0.38647534,0.,-0.1153836 5,0.37972502,0.,-0.00421014,0.,0.,-0.00368817,0.,0.,0.00358913,-0.0490 8304,0.,-0.03114335,-0.04473458,0.,-0.06083708,0.09682687,0.,0.0982598 7,-0.38216960,0.,-0.09466441,0.00446206,0.,-0.00159449,0.00282374,0.,0 .00007103,0.40523443,0.,-0.06064177,0.,0.,0.00123169,0.,0.,0.00089005, 0.,0.,0.05742663,-0.10076769,0.,-0.06638712,-0.03327185,0.,-0.02335517 ,0.00186300,0.,-0.00970263,0.10337485,0.,0.09049900,-0.11953727,-0.099 43660,0.03487811,0.00477369,0.00250308,0.01116425,0.00086593,0.0025338 7,-0.00154014,-0.01517532,-0.03289202,0.01440084,0.11910685,-0.1028263 2,-0.25323041,0.06694944,0.00210804,0.01281795,0.01681487,0.00115951,0 .00170956,-0.00024060,-0.00035225,0.00054670,-0.00053523,0.11360134,0. 27053772,0.04922328,0.09012555,-0.07653165,0.01403548,0.01762861,-0.03 308074,-0.00076222,-0.00053434,0.00171159,-0.00359349,-0.00920833,0.00 447296,-0.05146620,-0.09049999,0.09404953,-0.11953727,0.09943660,0.034 87811,0.00477369,-0.00250308,0.01116425,0.00086593,-0.00253387,-0.0015 4014,-0.01517532,0.03289202,0.01440084,0.00996612,-0.01369032,-0.00743 686,0.11910685,0.10282632,-0.25323041,-0.06694944,-0.00210804,0.012817 95,-0.01681487,-0.00115951,0.00170956,0.00024060,0.00035225,0.00054670 ,0.00053523,0.01369032,-0.03238152,-0.00751151,-0.11360134,0.27053772, 0.04922328,-0.09012555,-0.07653165,0.01403548,-0.01762861,-0.03308074, -0.00076222,0.00053434,0.00171159,-0.00359349,0.00920833,0.00447296,-0 .00743686,0.00751151,0.00937830,-0.05146620,0.09049999,0.09404953\\0.0 0003525,0.,-0.00001593,-0.00007129,0.,-0.00001402,0.00001614,0.,-0.000 02627,-0.00007793,0.,0.00006900,0.00004892,0.00001739,-0.00000639,0.00 004892,-0.00001739,-0.00000639\\\@ The archive entry for this job was punched. GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 2 minutes 22.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 07:06:55 2026.