Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385428/Gau-23447.inp" -scrdir="/scratch/webmo-1704971/385428/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23448. 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 5-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ HN3 hydrazoic acid ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0. N 1.41885 -0.4867 0. N 2.52555 -0.86632 0. H -0.50103 -0.36139 -0.87365 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(2,3) 1.17 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 L(1,2,3,4,-1) 180.0 estimate D2E/DX2 ! ! A3 L(1,2,3,4,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 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 7 0 1.418847 -0.486697 0.000000 3 7 0 2.525547 -0.866321 0.000000 4 1 0 -0.501031 -0.361388 -0.873651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.500000 0.000000 3 N 2.670000 1.170000 0.000000 4 H 1.070000 2.113031 3.190360 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.045855 1.310606 0.000000 2 7 0 0.045855 -0.189394 -0.000000 3 7 0 0.045855 -1.359394 -0.000000 4 1 0 -0.962951 1.667273 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 535.3389269 9.4946651 9.3292042 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 55.5360956687 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 1.57D-05 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 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") (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. 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. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -164.791032484 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0071 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.51333 -14.44940 -14.38681 -1.12794 -0.88862 Alpha occ. eigenvalues -- -0.61758 -0.50393 -0.49349 -0.48670 -0.34675 Alpha occ. eigenvalues -- -0.27836 Alpha virt. eigenvalues -- -0.08719 -0.06497 -0.02693 0.05409 0.06264 Alpha virt. eigenvalues -- 0.09074 0.09129 0.10317 0.12415 0.13984 Alpha virt. eigenvalues -- 0.16184 0.18696 0.19957 0.20737 0.30218 Alpha virt. eigenvalues -- 0.35080 0.49898 0.54190 0.68701 0.70726 Alpha virt. eigenvalues -- 0.70819 0.73887 0.75849 0.75885 0.77045 Alpha virt. eigenvalues -- 0.78838 0.81978 0.82830 0.83915 0.91414 Alpha virt. eigenvalues -- 0.91939 0.94962 1.00353 1.12517 1.17715 Alpha virt. eigenvalues -- 1.22560 1.25586 1.32239 1.41122 1.42353 Alpha virt. eigenvalues -- 1.70469 1.78500 1.79596 1.87609 1.96597 Alpha virt. eigenvalues -- 2.11475 2.31122 2.37997 2.65190 3.59497 Alpha virt. eigenvalues -- 3.62504 3.81289 3.91778 3.92445 4.00663 Alpha virt. eigenvalues -- 4.17322 4.49764 4.56712 4.58192 4.60971 Alpha virt. eigenvalues -- 4.61468 4.67511 4.69704 4.74030 4.78999 Alpha virt. eigenvalues -- 4.87008 4.87693 4.92333 5.00971 5.12337 Alpha virt. eigenvalues -- 5.13882 5.25680 5.97265 35.17158 35.41723 Alpha virt. eigenvalues -- 35.72900 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.418032 0.476220 -0.457117 0.168432 2 N 0.476220 5.988803 0.219366 0.045065 3 N -0.457117 0.219366 7.119979 0.019844 4 H 0.168432 0.045065 0.019844 0.529570 Mulliken charges: 1 1 N -0.605566 2 N 0.270547 3 N 0.097929 4 H 0.237090 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.368476 2 N 0.270547 3 N 0.097929 Electronic spatial extent (au): = 142.5869 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5531 Y= -0.1421 Z= -0.0000 Tot= 1.5596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8757 YY= -18.5386 ZZ= -18.2605 XY= -2.9424 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6825 YY= -0.9804 ZZ= -0.7022 XY= -2.9424 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2321 YYY= 3.5631 ZZZ= -0.0000 XYY= -5.7794 XXY= 0.8364 XXZ= -0.0000 XZZ= -0.3578 YZZ= -2.0369 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.8686 YYYY= -148.8714 ZZZZ= -18.4744 XXXY= -0.4041 XXXZ= -0.0000 YYYX= -6.5446 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -25.1199 XXZZ= -6.3350 YYZZ= -30.7904 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.6272 N-N= 5.553609566867D+01 E-N=-4.959886366656D+02 KE= 1.636273339075D+02 Symmetry A' KE= 1.567983490864D+02 Symmetry A" KE= 6.828984821091D+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 0.078435871 -0.024376083 0.004143770 2 7 -0.000008852 -0.018298719 -0.029984552 3 7 -0.111476652 0.043607003 0.008794492 4 1 0.033049634 -0.000932201 0.017046289 ------------------------------------------------------------------- Cartesian Forces: Max 0.111476652 RMS 0.044522604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119594429 RMS 0.071615305 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 0.32377 R2 0.00000 0.37230 R3 0.00000 0.00000 1.21467 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.04337 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.04337 ITU= 0 Eigenvalues --- 0.04337 0.04337 0.16000 0.32377 0.37230 Eigenvalues --- 1.21467 RFO step: Lambda=-6.14419463D-02 EMin= 4.33726410D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.15116110 RMS(Int)= 0.00703662 Iteration 2 RMS(Cart)= 0.00585742 RMS(Int)= 0.00001838 Iteration 3 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.78D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.11367 0.00000 -0.20250 -0.20250 2.63209 R2 2.02201 -0.02908 0.00000 -0.04601 -0.04601 1.97600 R3 2.21098 -0.11959 0.00000 -0.06432 -0.06432 2.14666 A1 1.91063 -0.04691 0.00000 -0.14537 -0.14537 1.76527 A2 3.14159 0.02245 0.00000 0.14700 0.14700 3.28860 A3 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.119594 0.000450 NO RMS Force 0.071615 0.000300 NO Maximum Displacement 0.226615 0.001800 NO RMS Displacement 0.153362 0.001200 NO Predicted change in Energy=-3.046209D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.049716 0.001725 0.030767 2 7 0 1.345128 -0.501031 -0.064913 3 7 0 2.429630 -0.832480 0.001540 4 1 0 -0.381112 -0.382621 -0.841045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.392843 0.000000 3 N 2.522051 1.135966 0.000000 4 H 1.045653 1.896393 2.968601 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.055526 1.233482 -0.000000 2 7 0 -0.000000 -0.158254 0.000000 3 7 0 0.211056 -1.274441 0.000000 4 1 0 -1.088709 1.394492 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 515.3245570 10.7142714 10.4960449 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.4673093493 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 1.63D-05 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385428/Gau-23448.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998552 0.000000 0.000000 -0.053800 Ang= -6.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') 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=22028794. 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) = -164.824178961 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0054 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 0.077650732 -0.037269453 -0.017421232 2 7 -0.039641660 0.017421066 0.006263475 3 7 -0.042575725 0.014115670 -0.000800811 4 1 0.004566653 0.005732717 0.011958569 ------------------------------------------------------------------- Cartesian Forces: Max 0.077650732 RMS 0.031418738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088224877 RMS 0.040854187 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= -3.31D-02 DEPred=-3.05D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17170 R2 -0.02922 0.37092 R3 -0.12603 -0.00202 1.22668 A1 -0.00360 0.01956 0.10330 0.25691 A2 -0.00439 -0.00856 -0.04411 -0.03704 0.05731 A3 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A3 A3 0.04337 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04337 0.04937 0.15205 0.25032 0.37773 Eigenvalues --- 1.25405 RFO step: Lambda=-2.74410342D-02 EMin= 4.33726410D-02 Quartic linear search produced a step of 0.63265. Iteration 1 RMS(Cart)= 0.10781504 RMS(Int)= 0.09403106 Iteration 2 RMS(Cart)= 0.08184073 RMS(Int)= 0.01238439 Iteration 3 RMS(Cart)= 0.01184990 RMS(Int)= 0.00000859 Iteration 4 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000001 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.12D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63209 -0.08822 -0.12811 -0.29881 -0.42692 2.20517 R2 1.97600 -0.01396 -0.02911 -0.03438 -0.06349 1.91251 R3 2.14666 -0.04481 -0.04069 -0.04370 -0.08439 2.06228 A1 1.76527 0.00270 -0.09196 0.15478 0.06281 1.82808 A2 3.28860 0.00452 0.09300 -0.22197 -0.12897 3.15962 A3 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.088225 0.000450 NO RMS Force 0.040854 0.000300 NO Maximum Displacement 0.266307 0.001800 NO RMS Displacement 0.193402 0.001200 NO Predicted change in Energy=-2.653748D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.167317 -0.045370 0.019699 2 7 0 1.261536 -0.448304 -0.025506 3 7 0 2.288706 -0.816056 -0.050750 4 1 0 -0.274197 -0.404676 -0.817094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.166925 0.000000 3 N 2.258144 1.091311 0.000000 4 H 1.012056 1.728291 2.706472 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.461134 0.975209 0.000000 2 7 0 0.000000 -0.096737 -0.000000 3 7 0 -0.413108 -1.106836 -0.000000 4 1 0 -0.336182 1.598542 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 571.8670608 13.3998760 13.0930815 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.6354792496 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 4.66D-06 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385428/Gau-23448.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969320 -0.000000 0.000000 0.245804 Ang= 28.46 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') 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=22028794. 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) = -164.827296850 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0002 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 -0.103789226 0.036453410 0.001394708 2 7 0.024740293 -0.009528683 -0.001707460 3 7 0.098681626 -0.031381770 0.004043959 4 1 -0.019632694 0.004457043 -0.003731207 ------------------------------------------------------------------- Cartesian Forces: Max 0.103789226 RMS 0.044690841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129767668 RMS 0.069549322 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.12D-03 DEPred=-2.65D-02 R= 1.17D-01 Trust test= 1.17D-01 RLast= 4.63D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49896 R2 0.00310 0.37395 R3 0.10370 0.02098 1.38733 A1 0.08521 0.03012 0.16216 0.26109 A2 0.01069 -0.00712 -0.03343 -0.03240 0.05799 A3 0.00000 0.00000 0.00000 -0.00000 0.00000 A3 A3 0.04337 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04337 0.05150 0.22073 0.37763 0.50342 Eigenvalues --- 1.42605 RFO step: Lambda=-3.70491956D-03 EMin= 4.33726410D-02 Quartic linear search produced a step of -0.40485. Iteration 1 RMS(Cart)= 0.12695334 RMS(Int)= 0.00426535 Iteration 2 RMS(Cart)= 0.00365065 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20517 0.12977 0.17284 -0.02513 0.14771 2.35288 R2 1.91251 0.01007 0.02570 -0.02475 0.00095 1.91346 R3 2.06228 0.10336 0.03416 0.01532 0.04948 2.11176 A1 1.82808 0.03410 -0.02543 0.11045 0.08502 1.91310 A2 3.15962 0.01533 0.05222 0.03559 0.08781 3.24743 A3 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.129768 0.000450 NO RMS Force 0.069549 0.000300 NO Maximum Displacement 0.192129 0.001800 NO RMS Displacement 0.126297 0.001200 NO Predicted change in Energy=-1.796328D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.139898 -0.050588 -0.004260 2 7 0 1.306751 -0.481983 -0.055273 3 7 0 2.372581 -0.813045 0.001319 4 1 0 -0.375867 -0.368790 -0.815438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.245090 0.000000 3 N 2.359289 1.117496 0.000000 4 H 1.012559 1.849829 2.901451 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.062841 1.128726 -0.000000 2 7 0 -0.000000 -0.114778 0.000000 3 7 0 0.061817 -1.230563 0.000000 4 1 0 -0.872605 1.516303 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 622.1720594 12.1659830 11.9326514 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.9568422910 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 8.94D-06 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385428/Gau-23448.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.981492 0.000000 0.000000 -0.191501 Ang= -22.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') 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=22028794. 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) = -164.840905017 A.U. after 15 cycles NFock= 15 Conv=0.13D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.009441795 0.000661832 0.006390499 2 7 -0.025140756 0.005506972 -0.005106538 3 7 0.019239154 -0.004476858 0.003477577 4 1 -0.003540192 -0.001691945 -0.004761538 ------------------------------------------------------------------- Cartesian Forces: Max 0.025140756 RMS 0.010243835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019852045 RMS 0.009157786 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.36D-02 DEPred=-1.80D-02 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 8.4853D-01 5.9402D-01 Trust test= 7.58D-01 RLast= 1.98D-01 DXMaxT set to 5.94D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.77260 R2 -0.00070 0.38173 R3 0.16431 0.03768 1.15870 A1 0.11346 0.03453 0.03798 0.19100 A2 0.04202 -0.01301 -0.01550 -0.02017 0.06353 A3 0.00000 0.00000 0.00000 -0.00000 0.00000 A3 A3 0.04337 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04337 0.05448 0.17003 0.38594 0.73079 Eigenvalues --- 1.22633 RFO step: Lambda=-1.48567081D-03 EMin= 4.33726410D-02 Quartic linear search produced a step of 0.03418. Iteration 1 RMS(Cart)= 0.06871558 RMS(Int)= 0.00397833 Iteration 2 RMS(Cart)= 0.00393702 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.34D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35288 -0.00582 0.00505 -0.02701 -0.02196 2.33092 R2 1.91346 0.00615 0.00003 0.01595 0.01598 1.92944 R3 2.11176 0.01985 0.00169 0.01910 0.02080 2.13256 A1 1.91310 0.00096 0.00291 0.02416 0.02707 1.94017 A2 3.24743 0.00604 0.00300 0.12792 0.13092 3.37835 A3 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.019852 0.000450 NO RMS Force 0.009158 0.000300 NO Maximum Displacement 0.090106 0.001800 NO RMS Displacement 0.069054 0.001200 NO Predicted change in Energy=-7.105709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.161348 -0.061344 -0.009827 2 7 0 1.306195 -0.510897 -0.102956 3 7 0 2.389003 -0.793496 0.042577 4 1 0 -0.413183 -0.348670 -0.803445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.233469 0.000000 3 N 2.345472 1.128501 0.000000 4 H 1.021015 1.863670 2.960721 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.409776 1.040175 -0.000000 2 7 0 -0.000000 -0.123237 0.000000 3 7 0 0.614106 -1.070015 0.000000 4 1 0 -1.430310 1.071534 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 586.7384085 12.2329852 11.9831470 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.9208067360 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 1.81D-05 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385428/Gau-23448.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.975425 -0.000000 0.000000 -0.220333 Ang= -25.46 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') 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=22028794. 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) = -164.840601147 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0032 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 -0.010436235 0.000339226 -0.005309288 2 7 0.011131613 0.002440028 0.010253454 3 7 -0.001490002 -0.003044694 -0.005825618 4 1 0.000794623 0.000265440 0.000881452 ------------------------------------------------------------------- Cartesian Forces: Max 0.011131613 RMS 0.005909917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014051691 RMS 0.006819797 Search for a local minimum. Step number 5 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 3 5 4 DE= 3.04D-04 DEPred=-7.11D-04 R=-4.28D-01 Trust test=-4.28D-01 RLast= 1.38D-01 DXMaxT set to 2.97D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.80708 R2 -0.02121 0.38662 R3 0.14843 0.03777 1.05112 A1 0.12274 0.03857 0.01902 0.17925 A2 -0.02292 -0.00853 0.01186 -0.01468 0.15180 A3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 A3 0.04337 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04337 0.14108 0.15734 0.39153 0.75840 Eigenvalues --- 1.12752 RFO step: Lambda=-1.70762408D-04 EMin= 4.33726410D-02 Quartic linear search produced a step of -0.58396. Iteration 1 RMS(Cart)= 0.04668364 RMS(Int)= 0.00195041 Iteration 2 RMS(Cart)= 0.00195308 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.85D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33092 0.00883 0.01283 -0.00193 0.01089 2.34181 R2 1.92944 -0.00121 -0.00933 0.00653 -0.00280 1.92664 R3 2.13256 -0.00142 -0.01214 0.01069 -0.00145 2.13111 A1 1.94017 -0.00029 -0.01581 0.00016 -0.01564 1.92452 A2 3.37835 -0.01405 -0.07645 -0.01512 -0.09157 3.28678 A3 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014052 0.000450 NO RMS Force 0.006820 0.000300 NO Maximum Displacement 0.064161 0.001800 NO RMS Displacement 0.046832 0.001200 NO Predicted change in Energy=-3.992484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.146775 -0.053613 -0.005350 2 7 0 1.304974 -0.489754 -0.069003 3 7 0 2.383451 -0.808588 0.014731 4 1 0 -0.391837 -0.362452 -0.814029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.239232 0.000000 3 N 2.360744 1.127733 0.000000 4 H 1.019532 1.857535 2.930547 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.093433 1.123752 0.000000 2 7 0 0.000000 -0.111952 -0.000000 3 7 0 0.246826 -1.212342 -0.000000 4 1 0 -1.073750 1.403798 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 616.0003457 12.1276529 11.8934969 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.7918963553 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 1.13D-05 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385428/Gau-23448.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997458 -0.000000 0.000000 -0.071253 Ang= -8.17 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.988640 -0.000000 0.000000 0.150305 Ang= 17.29 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -164.841275536 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000750835 -0.000218697 0.000063660 2 7 0.002073858 -0.000591451 0.000196487 3 7 -0.002551218 0.000802717 -0.000118633 4 1 -0.000273475 0.000007431 -0.000141515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002551218 RMS 0.001023350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002675528 RMS 0.001129088 Search for a local minimum. Step number 6 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 3 5 4 6 DE= -3.71D-04 DEPred=-3.99D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-02 DXNew= 4.9951D-01 1.4541D-01 Trust test= 9.28D-01 RLast= 4.85D-02 DXMaxT set to 2.97D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.78169 R2 -0.01447 0.38213 R3 0.19698 0.04947 1.22628 A1 0.12770 0.03371 0.00518 0.17526 A2 -0.04373 -0.01633 0.00700 -0.01291 0.14192 A3 0.00000 0.00000 0.00000 0.00000 -0.00000 A3 A3 0.04337 ITU= 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04337 0.13708 0.14242 0.38596 0.73651 Eigenvalues --- 1.30532 RFO step: Lambda=-6.01131007D-06 EMin= 4.33726410D-02 Quartic linear search produced a step of -0.03917. Iteration 1 RMS(Cart)= 0.00174476 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.81D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34181 -0.00052 0.00043 -0.00081 -0.00037 2.34144 R2 1.92664 0.00025 -0.00052 0.00131 0.00080 1.92743 R3 2.13111 -0.00268 -0.00076 -0.00142 -0.00218 2.12893 A1 1.92452 0.00033 -0.00045 0.00264 0.00219 1.92671 A2 3.28678 0.00020 -0.00154 0.00313 0.00159 3.28837 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.002378 0.001800 NO RMS Displacement 0.001744 0.001200 NO Predicted change in Energy=-3.643815D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.147674 -0.054140 -0.005708 2 7 0 1.305640 -0.490312 -0.069543 3 7 0 2.383144 -0.808025 0.015480 4 1 0 -0.393096 -0.361929 -0.813879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.239035 0.000000 3 N 2.359262 1.126581 0.000000 4 H 1.019954 1.859092 2.931611 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.098822 1.122620 -0.000000 2 7 0 0.000000 -0.112468 0.000000 3 7 0 0.253129 -1.210243 0.000000 4 1 0 -1.080154 1.400638 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 616.4462937 12.1396357 11.9051877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.8220008668 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 1.13D-05 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385428/Gau-23448.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000000 -0.000000 -0.002468 Ang= -0.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. 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) = -164.841279023 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000135434 -0.000134987 -0.000145042 2 7 -0.000284565 0.000112451 0.000024310 3 7 0.000023155 -0.000017958 -0.000016409 4 1 0.000125976 0.000040494 0.000137141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284565 RMS 0.000125585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277918 RMS 0.000141005 Search for a local minimum. Step number 7 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 5 4 6 7 DE= -3.49D-06 DEPred=-3.64D-06 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-03 DXNew= 4.9951D-01 1.0753D-02 Trust test= 9.57D-01 RLast= 3.58D-03 DXMaxT set to 2.97D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.76039 R2 -0.00452 0.39985 R3 0.10341 -0.01317 1.20137 A1 0.14582 0.04672 -0.01228 0.18065 A2 -0.03404 -0.00612 -0.00630 -0.00451 0.14516 A3 0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.04337 ITU= 1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04337 0.13456 0.14546 0.40753 0.77468 Eigenvalues --- 1.22518 RFO step: Lambda=-2.08419068D-07 EMin= 4.33726410D-02 Quartic linear search produced a step of -0.04124. Iteration 1 RMS(Cart)= 0.00029578 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.24D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34144 -0.00028 0.00002 -0.00043 -0.00041 2.34102 R2 1.92743 -0.00019 -0.00003 -0.00046 -0.00049 1.92694 R3 2.12893 0.00003 0.00009 -0.00004 0.00005 2.12898 A1 1.92671 -0.00006 -0.00009 0.00019 0.00010 1.92682 A2 3.28837 -0.00005 -0.00007 -0.00036 -0.00043 3.28795 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-1.107996D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.239 -DE/DX = -0.0003 ! ! R2 R(1,4) 1.02 -DE/DX = -0.0002 ! ! R3 R(2,3) 1.1266 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.3924 -DE/DX = -0.0001 ! ! A2 L(1,2,3,4,-1) 188.4099 -DE/DX = 0.0 ! ! A3 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.147674 -0.054140 -0.005708 2 7 0 1.305640 -0.490312 -0.069543 3 7 0 2.383144 -0.808025 0.015480 4 1 0 -0.393096 -0.361929 -0.813879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.239035 0.000000 3 N 2.359262 1.126581 0.000000 4 H 1.019954 1.859092 2.931611 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.098822 1.122620 0.000000 2 7 0 0.000000 -0.112468 -0.000000 3 7 0 0.253129 -1.210243 -0.000000 4 1 0 -1.080154 1.400638 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 616.4462937 12.1396357 11.9051877 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.50482 -14.39925 -14.37149 -1.16484 -0.99605 Alpha occ. eigenvalues -- -0.63557 -0.52705 -0.52601 -0.46906 -0.34034 Alpha occ. eigenvalues -- -0.28904 Alpha virt. eigenvalues -- -0.04724 -0.00920 0.00920 0.06979 0.08811 Alpha virt. eigenvalues -- 0.09603 0.10243 0.12241 0.14087 0.16480 Alpha virt. eigenvalues -- 0.19640 0.20326 0.21114 0.24286 0.30576 Alpha virt. eigenvalues -- 0.32816 0.52777 0.57596 0.67367 0.69289 Alpha virt. eigenvalues -- 0.70883 0.73633 0.73895 0.76035 0.77952 Alpha virt. eigenvalues -- 0.80320 0.83119 0.84610 0.85288 0.94897 Alpha virt. eigenvalues -- 0.95667 0.99909 1.06356 1.13486 1.19243 Alpha virt. eigenvalues -- 1.28801 1.30913 1.43508 1.50187 1.56923 Alpha virt. eigenvalues -- 1.77933 1.84851 1.92586 1.96371 1.97851 Alpha virt. eigenvalues -- 2.15643 2.47827 2.61991 2.63301 3.61361 Alpha virt. eigenvalues -- 3.70697 3.88780 3.96211 4.03942 4.20313 Alpha virt. eigenvalues -- 4.35873 4.43855 4.51215 4.55530 4.56091 Alpha virt. eigenvalues -- 4.58447 4.60863 4.70531 4.75730 4.80411 Alpha virt. eigenvalues -- 4.93053 4.94252 4.95649 5.07573 5.19510 Alpha virt. eigenvalues -- 5.20337 5.66845 6.18030 35.20949 35.53930 Alpha virt. eigenvalues -- 36.09892 Condensed to atoms (all electrons): 1 2 3 4 1 N 9.474834 0.049405 -1.798696 -0.041421 2 N 0.049405 6.551134 -0.290804 0.149522 3 N -1.798696 -0.290804 9.039928 0.150406 4 H -0.041421 0.149522 0.150406 0.497281 Mulliken charges: 1 1 N -0.684122 2 N 0.540743 3 N -0.100833 4 H 0.244212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.439910 2 N 0.540743 3 N -0.100833 Electronic spatial extent (au): = 120.1148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7489 Y= 0.6644 Z= 0.0000 Tot= 1.8708 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8100 YY= -19.7918 ZZ= -17.4019 XY= -2.0034 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5245 YY= -2.4572 ZZ= -0.0673 XY= -2.0034 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0782 YYY= 3.4821 ZZZ= 0.0000 XYY= -5.0458 XXY= 2.4323 XXZ= 0.0000 XZZ= -0.3541 YZZ= -0.6559 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.1509 YYYY= -123.8813 ZZZZ= -16.5693 XXXY= 6.0066 XXXZ= -0.0000 YYYX= 4.2914 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -20.0135 XXZZ= -6.2485 YYZZ= -24.4178 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 3.1929 N-N= 6.182200086683D+01 E-N=-5.089568697089D+02 KE= 1.642979253373D+02 Symmetry A' KE= 1.573118521146D+02 Symmetry A" KE= 6.986073222660D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\H1N3\ESSELMAN\05-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\HN3 hydrazoic acid\\0,1\N,0.147 6739166,-0.0541396311,-0.0057080572\N,1.3056403437,-0.4903123577,-0.06 95433275\N,2.3831437143,-0.8080254296,0.0154795279\H,-0.3930956547,-0. 3619289716,-0.8138794832\\Version=ES64L-G16RevC.01\State=1-A'\HF=-164. 841279\RMSD=1.991e-09\RMSF=1.256e-04\Dipole=-0.4399138,-0.1900907,-0.5 586608\Quadrupole=-0.5752798,-0.4589349,1.0342147,1.2749126,1.7935589, 0.046561\PG=CS [SG(H1N3)]\\@ The archive entry for this job was punched. WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 2 minutes 34.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 10:00:17 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-1704971/385428/Gau-23448.chk" ------------------ HN3 hydrazoic acid ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.1476739166,-0.0541396311,-0.0057080572 N,0,1.3056403437,-0.4903123577,-0.0695433275 N,0,2.3831437143,-0.8080254296,0.0154795279 H,0,-0.3930956547,-0.3619289716,-0.8138794832 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.239 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.02 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.1266 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.3924 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,4,-1) 188.4099 calculate D2E/DX2 analytically ! ! A3 L(1,2,3,4,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.147674 -0.054140 -0.005708 2 7 0 1.305640 -0.490312 -0.069543 3 7 0 2.383144 -0.808025 0.015480 4 1 0 -0.393096 -0.361929 -0.813879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.239035 0.000000 3 N 2.359262 1.126581 0.000000 4 H 1.019954 1.859092 2.931611 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.098822 1.122620 0.000000 2 7 0 -0.000000 -0.112468 -0.000000 3 7 0 0.253129 -1.210243 -0.000000 4 1 0 -1.080154 1.400638 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 616.4462937 12.1396357 11.9051877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.8220008668 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 1.13D-05 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385428/Gau-23448.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. 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) = -164.841279023 A.U. after 1 cycles NFock= 1 Conv=0.56D-09 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 87 NOA= 11 NOB= 11 NVA= 76 NVB= 76 **** Warning!!: The largest alpha MO coefficient is 0.15665892D+03 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=21976557. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 5.57D-15 6.67D-09 XBig12= 5.99D+01 5.01D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.57D-15 6.67D-09 XBig12= 2.52D+01 1.74D+00. 12 vectors produced by pass 2 Test12= 5.57D-15 6.67D-09 XBig12= 1.35D-01 1.32D-01. 12 vectors produced by pass 3 Test12= 5.57D-15 6.67D-09 XBig12= 6.16D-04 4.98D-03. 12 vectors produced by pass 4 Test12= 5.57D-15 6.67D-09 XBig12= 9.91D-07 2.58D-04. 11 vectors produced by pass 5 Test12= 5.57D-15 6.67D-09 XBig12= 2.00D-09 1.03D-05. 6 vectors produced by pass 6 Test12= 5.57D-15 6.67D-09 XBig12= 2.84D-12 3.21D-07. 3 vectors produced by pass 7 Test12= 5.57D-15 6.67D-09 XBig12= 4.20D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 23.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.50482 -14.39925 -14.37149 -1.16484 -0.99605 Alpha occ. eigenvalues -- -0.63557 -0.52705 -0.52601 -0.46906 -0.34034 Alpha occ. eigenvalues -- -0.28904 Alpha virt. eigenvalues -- -0.04724 -0.00920 0.00920 0.06979 0.08811 Alpha virt. eigenvalues -- 0.09603 0.10243 0.12241 0.14087 0.16480 Alpha virt. eigenvalues -- 0.19640 0.20326 0.21114 0.24286 0.30576 Alpha virt. eigenvalues -- 0.32816 0.52777 0.57596 0.67367 0.69289 Alpha virt. eigenvalues -- 0.70883 0.73633 0.73895 0.76035 0.77952 Alpha virt. eigenvalues -- 0.80320 0.83119 0.84610 0.85288 0.94897 Alpha virt. eigenvalues -- 0.95667 0.99909 1.06356 1.13486 1.19243 Alpha virt. eigenvalues -- 1.28801 1.30913 1.43508 1.50187 1.56923 Alpha virt. eigenvalues -- 1.77933 1.84851 1.92586 1.96371 1.97851 Alpha virt. eigenvalues -- 2.15643 2.47827 2.61991 2.63301 3.61361 Alpha virt. eigenvalues -- 3.70697 3.88780 3.96211 4.03942 4.20313 Alpha virt. eigenvalues -- 4.35873 4.43855 4.51215 4.55530 4.56091 Alpha virt. eigenvalues -- 4.58447 4.60863 4.70531 4.75730 4.80411 Alpha virt. eigenvalues -- 4.93053 4.94252 4.95649 5.07573 5.19510 Alpha virt. eigenvalues -- 5.20337 5.66845 6.18030 35.20949 35.53930 Alpha virt. eigenvalues -- 36.09892 Condensed to atoms (all electrons): 1 2 3 4 1 N 9.474834 0.049405 -1.798696 -0.041421 2 N 0.049405 6.551134 -0.290804 0.149522 3 N -1.798696 -0.290804 9.039928 0.150406 4 H -0.041421 0.149522 0.150406 0.497281 Mulliken charges: 1 1 N -0.684122 2 N 0.540743 3 N -0.100833 4 H 0.244212 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.439910 2 N 0.540743 3 N -0.100833 APT charges: 1 1 N -0.652197 2 N 0.783224 3 N -0.406299 4 H 0.275273 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.376924 2 N 0.783224 3 N -0.406299 Electronic spatial extent (au): = 120.1148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7489 Y= 0.6644 Z= -0.0000 Tot= 1.8708 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8100 YY= -19.7918 ZZ= -17.4019 XY= -2.0034 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5245 YY= -2.4572 ZZ= -0.0673 XY= -2.0034 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0782 YYY= 3.4821 ZZZ= 0.0000 XYY= -5.0458 XXY= 2.4323 XXZ= 0.0000 XZZ= -0.3541 YZZ= -0.6559 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.1509 YYYY= -123.8813 ZZZZ= -16.5693 XXXY= 6.0066 XXXZ= 0.0000 YYYX= 4.2914 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -20.0135 XXZZ= -6.2485 YYZZ= -24.4178 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 3.1929 N-N= 6.182200086683D+01 E-N=-5.089568696930D+02 KE= 1.642979253340D+02 Symmetry A' KE= 1.573118521126D+02 Symmetry A" KE= 6.986073221430D+00 Exact polarizability: 16.176 -5.064 40.921 0.000 0.000 14.631 Approx polarizability: 22.899 -12.020 89.927 -0.000 0.000 19.044 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 --- -0.0013 -0.0008 -0.0004 10.7522 14.2531 51.8522 Low frequencies --- 542.6467 608.9488 1180.4078 Diagonal vibrational polarizability: 0.3279938 7.6027495 0.0365336 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 -- 542.6464 608.9484 1180.4077 Red. masses -- 5.2514 6.9837 2.5628 Frc consts -- 0.9111 1.5258 2.1039 IR Inten -- 15.1709 0.5034 217.7215 Atom AN X Y Z X Y Z X Y Z 1 7 -0.17 0.03 -0.00 0.00 -0.00 -0.21 0.07 0.28 0.00 2 7 0.46 0.09 0.00 -0.00 -0.00 0.57 -0.09 -0.10 -0.00 3 7 -0.26 -0.07 -0.00 0.00 0.00 -0.31 0.04 -0.12 0.00 4 1 -0.39 -0.72 -0.00 0.00 0.00 -0.73 -0.33 -0.88 0.00 4 5 6 A' A' A' Frequencies -- 1295.5372 2245.7351 3484.8587 Red. masses -- 2.0447 12.0448 1.0738 Frc consts -- 2.0220 35.7903 7.6834 IR Inten -- 6.9624 396.6718 50.0707 Atom AN X Y Z X Y Z X Y Z 1 7 -0.10 0.17 0.00 0.05 -0.14 0.00 -0.07 0.03 -0.00 2 7 0.06 -0.05 -0.00 -0.17 0.71 -0.00 -0.00 0.00 0.00 3 7 0.03 -0.19 0.00 0.13 -0.53 0.00 0.00 -0.00 -0.00 4 1 0.14 0.95 0.00 -0.06 -0.38 0.00 0.95 -0.31 -0.00 ------------------- - 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 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 43.01705 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2.927654 148.665186 151.592840 X -0.182772 0.983155 -0.000000 Y 0.983155 0.182772 -0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 29.58476 0.58261 0.57136 Rotational constants (GHZ): 616.44629 12.13964 11.90519 Zero-point vibrational energy 55974.1 (Joules/Mol) 13.37812 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 780.75 876.14 1698.34 1863.99 3231.11 (Kelvin) 5013.93 Zero-point correction= 0.021319 (Hartree/Particle) Thermal correction to Energy= 0.024531 Thermal correction to Enthalpy= 0.025475 Thermal correction to Gibbs Free Energy= -0.001655 Sum of electronic and zero-point Energies= -164.819960 Sum of electronic and thermal Energies= -164.816748 Sum of electronic and thermal Enthalpies= -164.815804 Sum of electronic and thermal Free Energies= -164.842934 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.394 8.503 57.100 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.203 Rotational 0.889 2.981 18.829 Vibrational 13.616 2.542 1.067 Vibration 1 0.898 1.156 0.560 Vibration 2 0.968 1.013 0.435 Q Log10(Q) Ln(Q) Total Bot 0.576813D+01 0.761035 1.752348 Total V=0 0.369206D+11 10.567268 24.332035 Vib (Bot) 0.178884D-09 -9.747429 -22.444285 Vib (Bot) 1 0.291235D+00 -0.535756 -1.233623 Vib (Bot) 2 0.242949D+00 -0.614484 -1.414902 Vib (V=0) 0.114500D+01 0.058804 0.135402 Vib (V=0) 1 0.107863D+01 0.032874 0.075696 Vib (V=0) 2 0.105590D+01 0.023623 0.054393 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110896D+08 7.044915 16.221516 Rotational 0.290770D+04 3.463549 7.975117 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000135439 -0.000134987 -0.000145040 2 7 -0.000284577 0.000112454 0.000024310 3 7 0.000023161 -0.000017962 -0.000016411 4 1 0.000125977 0.000040495 0.000137142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284577 RMS 0.000125588 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000277924 RMS 0.000141008 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 0.64288 R2 0.00236 0.43266 R3 0.08754 -0.01189 1.20923 A1 0.10915 0.03432 -0.00879 0.18972 A2 -0.03685 -0.00245 -0.01209 -0.01481 0.14952 A3 0.00000 0.00000 -0.00000 0.00000 0.00000 A3 A3 0.02470 ITU= 0 Eigenvalues --- 0.02470 0.14417 0.16248 0.43577 0.65864 Eigenvalues --- 1.22296 Angle between quadratic step and forces= 28.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034569 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34144 -0.00028 0.00000 -0.00046 -0.00046 2.34098 R2 1.92743 -0.00019 0.00000 -0.00043 -0.00043 1.92700 R3 2.12893 0.00003 0.00000 0.00005 0.00005 2.12897 A1 1.92671 -0.00006 0.00000 -0.00003 -0.00003 1.92669 A2 3.28837 -0.00005 0.00000 -0.00042 -0.00042 3.28795 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.000546 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-1.150188D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.239 -DE/DX = -0.0003 ! ! R2 R(1,4) 1.02 -DE/DX = -0.0002 ! ! R3 R(2,3) 1.1266 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.3924 -DE/DX = -0.0001 ! ! A2 L(1,2,3,4,-1) 188.4099 -DE/DX = 0.0 ! ! A3 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.736044D+00 0.187084D+01 0.624044D+01 x -0.439914D+00 -0.111815D+01 -0.372975D+01 y -0.190091D+00 -0.483162D+00 -0.161166D+01 z -0.558661D+00 -0.141997D+01 -0.473652D+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 0.239096D+02 0.354304D+01 0.394216D+01 aniso 0.270165D+02 0.400344D+01 0.445443D+01 xx 0.394393D+02 0.584430D+01 0.650266D+01 yx -0.772342D+01 -0.114449D+01 -0.127342D+01 yy 0.171866D+02 0.254679D+01 0.283368D+01 zx 0.128825D+01 0.190899D+00 0.212404D+00 zy -0.153957D+00 -0.228140D-01 -0.253840D-01 zz 0.151030D+02 0.223803D+01 0.249014D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.23781656 0.12013213 -0.13217926 7 2.12610146 1.07399208 -1.13560240 7 3.70544183 1.87178987 -2.31946938 1 0.38725605 0.19562093 1.78797002 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.736044D+00 0.187084D+01 0.624044D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.736044D+00 0.187084D+01 0.624044D+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 0.239096D+02 0.354304D+01 0.394216D+01 aniso 0.270165D+02 0.400344D+01 0.445443D+01 xx 0.304115D+02 0.450652D+01 0.501418D+01 yx 0.797137D+01 0.118123D+01 0.131430D+01 yy 0.186579D+02 0.276482D+01 0.307628D+01 zx -0.107127D+02 -0.158746D+01 -0.176628D+01 zy -0.541148D+01 -0.801898D+00 -0.892232D+00 zz 0.226593D+02 0.335777D+01 0.373602D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\H1N3\ESSELMAN\05-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\HN3 hydrazoic acid\\0,1\N,0.1476739166,-0.0541396311,-0.005 7080572\N,1.3056403437,-0.4903123577,-0.0695433275\N,2.3831437143,-0.8 080254296,0.0154795279\H,-0.3930956547,-0.3619289716,-0.8138794832\\Ve rsion=ES64L-G16RevC.01\State=1-A'\HF=-164.841279\RMSD=5.615e-10\RMSF=1 .256e-04\ZeroPoint=0.0213194\Thermal=0.0245312\ETot=-164.8167478\HTot= -164.8158036\GTot=-164.8429336\Dipole=-0.4399139,-0.1900906,-0.5586608 \DipoleDeriv=-1.3728138,0.3071208,-0.0411575,0.3856107,-0.4333417,0.16 90356,0.0874357,0.1249251,-0.1504348,1.9538061,-0.63115,-0.0197941,-0. 5870162,0.3253173,-0.0411353,0.0525122,-0.065938,0.0705472,-0.931014,0 .3117955,0.0417386,0.2273554,-0.1853589,-0.0181045,-0.0966032,0.02935, -0.1025249,0.3500217,0.0122336,0.0192131,-0.0259499,0.2933832,-0.10979 58,-0.0433446,-0.0883371,0.1824126\Polar=39.4392691,-7.7234222,17.1865 644,1.2882534,-0.1539565,15.1029734\Quadrupole=-0.5752799,-0.4589349,1 .0342147,1.2749126,1.7935589,0.046561\PG=CS [SG(H1N3)]\NImag=0\\0.6544 9671,-0.10518406,0.12829085,0.18580635,0.12283339,0.32290058,-0.454116 63,0.11520266,-0.04026738,1.55232249,0.14042573,-0.10027323,-0.0089843 4,-0.41706534,0.25665312,0.00105666,-0.02315945,-0.08396943,0.11770434 ,-0.02201741,0.15710540,-0.08449691,0.03416101,-0.00564962,-1.03424410 ,0.28209984,-0.08051069,1.10844282,0.04167427,0.01386181,0.00493640,0. 27683554,-0.14793037,0.02559408,-0.31891987,0.13087851,0.00665967,0.00 071403,0.03005649,-0.08913541,0.02855256,-0.07190557,0.07960107,-0.025 53721,0.03996508,-0.11588317,-0.04417961,-0.13988935,-0.06396176,-0.00 546024,-0.03825032,0.01029820,0.00041006,0.00287467,0.16954672,-0.0769 1594,-0.04187943,-0.11878544,0.02502713,-0.00844951,0.01958278,0.00265 901,0.00319004,-0.00372938,0.04922979,0.04713890,-0.19352268,-0.100387 96,-0.26898764,0.01169845,0.00244919,-0.00123040,0.00655923,-0.0049932 7,0.00188399,0.17526500,0.10293204,0.26833405\\-0.00013544,0.00013499, 0.00014504,0.00028458,-0.00011245,-0.00002431,-0.00002316,0.00001796,0 .00001641,-0.00012598,-0.00004049,-0.00013714\\\@ The archive entry for this job was punched. LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 1 minutes 4.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 10:00:22 2026.