Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199611/Gau-615733.inp" -scrdir="/scratch/webmo-1704971/199611/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 615734. 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 21-Jan-2025 ****************************************** -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 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=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; ------------------ N3(-1) azide (H2O) ------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N N 1 B1 N 1 B2 2 A1 Variables: B1 1.18071 B2 1.18071 A1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1807 estimate D2E/DX2 ! ! R2 R(1,3) 1.1807 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-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 0.000000 0.000000 1.180713 3 7 0 0.000000 0.000000 -1.180713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.180713 0.000000 3 N 1.180713 2.361426 0.000000 Stoichiometry N3(1-) Framework group D*H[O(N),C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard 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 1.180713 3 7 0 0.000000 0.000000 -1.180713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.9441975 12.9441975 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 10 symmetry adapted basis functions of B3U symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 54.9025955822 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 0.000000 0.000000 0.000000 2 N 2 1.8300 1.100 0.000000 0.000000 1.180713 3 N 3 1.8300 1.100 0.000000 0.000000 -1.180713 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.28D-06 NBF= 22 4 8 8 2 17 10 10 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 8 8 2 17 10 10 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 (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGG) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=6988276. 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. Inv3: Mode=1 IEnd= 907500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 24. Iteration 1 A*A^-1 deviation from orthogonality is 9.71D-16 for 267 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-15 for 379 247. Error on total polarization charges = 0.02130 SCF Done: E(RB3LYP) = -164.388778463 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.41403 -14.27621 -14.27620 -1.05864 -0.88929 Alpha occ. eigenvalues -- -0.43832 -0.43832 -0.41834 -0.36602 -0.19747 Alpha occ. eigenvalues -- -0.19747 Alpha virt. eigenvalues -- 0.04821 0.04821 0.04852 0.07588 0.10846 Alpha virt. eigenvalues -- 0.13036 0.13036 0.14484 0.14484 0.19458 Alpha virt. eigenvalues -- 0.22100 0.22100 0.31304 0.34152 0.36651 Alpha virt. eigenvalues -- 0.65244 0.74263 0.76778 0.76778 0.81080 Alpha virt. eigenvalues -- 0.81080 0.82781 0.82782 0.86758 0.87524 Alpha virt. eigenvalues -- 0.90517 0.90517 1.06586 1.06587 1.08306 Alpha virt. eigenvalues -- 1.08306 1.18455 1.18548 1.37357 1.41391 Alpha virt. eigenvalues -- 1.41392 1.64636 1.64636 2.00843 2.04124 Alpha virt. eigenvalues -- 2.04742 2.04742 2.73658 3.69840 3.69840 Alpha virt. eigenvalues -- 3.97930 3.97930 4.13558 4.13558 4.38203 Alpha virt. eigenvalues -- 4.40475 4.57295 4.66317 4.66317 4.69903 Alpha virt. eigenvalues -- 4.69903 4.79362 4.79362 4.88007 4.88007 Alpha virt. eigenvalues -- 4.97938 5.08489 5.08489 5.23184 5.23184 Alpha virt. eigenvalues -- 5.67461 6.23051 35.31953 35.55645 36.16288 Condensed to atoms (all electrons): 1 2 3 1 N 5.846406 0.195846 0.195846 2 N 0.195846 8.305822 -0.620716 3 N 0.195846 -0.620716 8.305822 Mulliken charges: 1 1 N 0.761902 2 N -0.880951 3 N -0.880951 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.761902 2 N -0.880951 3 N -0.880951 Electronic spatial extent (au): = 122.1249 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5592 YY= -19.5592 ZZ= -31.3989 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9466 YY= 3.9466 ZZ= -7.8931 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.0971 YYYY= -23.0971 ZZZZ= -169.0010 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.6990 XXZZ= -31.1739 YYZZ= -31.1739 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 5.490259558225D+01 E-N=-5.004759657326D+02 KE= 1.637709251943D+02 Symmetry AG KE= 9.753893834006D+01 Symmetry B1G KE= 2.456763441565D-33 Symmetry B2G KE= 3.392440746425D+00 Symmetry B3G KE= 3.392440746425D+00 Symmetry AU KE= 4.117099218573D-34 Symmetry B1U KE= 5.294054306975D+01 Symmetry B2U KE= 3.253281145843D+00 Symmetry B3U KE= 3.253281145843D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000000 0.000000000 -0.000000000 2 7 -0.000000000 -0.000000000 -0.004186630 3 7 -0.000000000 -0.000000000 0.004186630 ------------------------------------------------------------------- Cartesian Forces: Max 0.004186630 RMS 0.001973596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004186630 RMS 0.002960394 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 1.15144 R2 0.00000 1.15144 A1 0.00000 0.00000 0.04196 A2 0.00000 0.00000 0.00000 0.04196 ITU= 0 Eigenvalues --- 0.04196 0.04196 1.15144 1.15144 RFO step: Lambda=-3.04451931D-05 EMin= 4.19555157D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00257097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.67D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23122 -0.00419 0.00000 -0.00364 -0.00364 2.22759 R2 2.23122 -0.00419 0.00000 -0.00364 -0.00364 2.22759 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004187 0.000450 NO RMS Force 0.002960 0.000300 NO Maximum Displacement 0.003636 0.001800 NO RMS Displacement 0.002571 0.001200 NO Predicted change in Energy=-1.522260D-05 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 1.178789 3 7 0 0.000000 0.000000 -1.178789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.178789 0.000000 3 N 1.178789 2.357578 0.000000 Stoichiometry N3(1-) Framework group D*H[O(N),C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard 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 1.178789 3 7 0 0.000000 0.000000 -1.178789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.9864874 12.9864874 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 10 symmetry adapted basis functions of B3U symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 54.9922085064 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 0.000000 0.000000 0.000000 2 N 2 1.8300 1.100 0.000000 0.000000 1.178789 3 N 3 1.8300 1.100 0.000000 0.000000 -1.178789 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.17D-06 NBF= 22 4 8 8 2 17 10 10 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 8 8 2 17 10 10 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199611/Gau-615734.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 (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGG) Keep R1 ints in memory in symmetry-blocked form, NReq=6988276. 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. Inv3: Mode=1 IEnd= 907500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 451. Iteration 1 A*A^-1 deviation from orthogonality is 1.14D-15 for 205 24. Iteration 1 A^-1*A deviation from unit magnitude is 2.33D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-15 for 209 125. Error on total polarization charges = 0.02131 SCF Done: E(RB3LYP) = -164.388796230 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000000 0.000000000 0.000000000 2 7 -0.000000000 -0.000000000 -0.000691634 3 7 -0.000000000 -0.000000000 0.000691634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691634 RMS 0.000326039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000691634 RMS 0.000489059 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.78D-05 DEPred=-1.52D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-03 DXNew= 5.0454D-01 1.5426D-02 Trust test= 1.17D+00 RLast= 5.14D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.05634 R2 -0.09510 1.05634 A1 0.00000 0.00000 0.04196 A2 0.00000 0.00000 0.00000 0.04196 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04196 0.04196 0.96124 1.15144 RFO step: Lambda= 0.00000000D+00 EMin= 4.19555157D-02 Quartic linear search produced a step of 0.19623. Iteration 1 RMS(Cart)= 0.00050449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.63D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22759 -0.00069 -0.00071 -0.00000 -0.00071 2.22687 R2 2.22759 -0.00069 -0.00071 0.00000 -0.00071 2.22687 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.000713 0.001800 YES RMS Displacement 0.000504 0.001200 YES Predicted change in Energy=-4.976081D-07 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 1.178411 3 7 0 0.000000 0.000000 -1.178411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.178411 0.000000 3 N 1.178411 2.356823 0.000000 Stoichiometry N3(1-) Framework group D*H[O(N),C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard 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 1.178411 3 7 0 0.000000 0.000000 -1.178411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.9948101 12.9948101 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 10 symmetry adapted basis functions of B3U symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 55.0098272000 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 0.000000 0.000000 0.000000 2 N 2 1.8300 1.100 0.000000 0.000000 1.178411 3 N 3 1.8300 1.100 0.000000 0.000000 -1.178411 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.15D-06 NBF= 22 4 8 8 2 17 10 10 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 8 8 2 17 10 10 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199611/Gau-615734.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 (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGG) Keep R1 ints in memory in symmetry-blocked form, NReq=6988276. 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. Inv3: Mode=1 IEnd= 907500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.19D-15 for 205 24. Iteration 1 A^-1*A deviation from unit magnitude is 2.22D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-15 for 210 118. Error on total polarization charges = 0.02131 SCF Done: E(RB3LYP) = -164.388796724 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000000 0.000000000 0.000000000 2 7 -0.000000000 -0.000000000 -0.000000026 3 7 -0.000000000 -0.000000000 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000026 RMS 0.000000012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000026 RMS 0.000000018 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 DE= -4.94D-07 DEPred=-4.98D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 1.01D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.05701 R2 -0.09443 1.05701 A1 0.00000 0.00000 0.04196 A2 0.00000 0.00000 0.00000 0.04196 ITU= 0 1 0 Eigenvalues --- 0.04196 0.04196 0.96258 1.15144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.37153935D-15. DidBck=F Rises=F RFO-DIIS coefs: 1.00004 -0.00004 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.54D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22687 -0.00000 -0.00000 0.00000 -0.00000 2.22687 R2 2.22687 -0.00000 -0.00000 -0.00000 -0.00000 2.22687 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-6.914668D-16 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1784 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1784 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.178411 3 7 0 0.000000 0.000000 -1.178411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.178411 0.000000 3 N 1.178411 2.356823 0.000000 Stoichiometry N3(1-) Framework group D*H[O(N),C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard 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 1.178411 3 7 0 0.000000 0.000000 -1.178411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.9948101 12.9948101 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.41365 -14.27546 -14.27546 -1.06000 -0.89056 Alpha occ. eigenvalues -- -0.43919 -0.43919 -0.41765 -0.36587 -0.19735 Alpha occ. eigenvalues -- -0.19735 Alpha virt. eigenvalues -- 0.04867 0.04877 0.04877 0.07589 0.10846 Alpha virt. eigenvalues -- 0.13113 0.13113 0.14485 0.14485 0.19470 Alpha virt. eigenvalues -- 0.22117 0.22117 0.31338 0.34417 0.36659 Alpha virt. eigenvalues -- 0.65307 0.74252 0.76758 0.76758 0.81062 Alpha virt. eigenvalues -- 0.81062 0.82750 0.82751 0.86773 0.87731 Alpha virt. eigenvalues -- 0.90547 0.90547 1.06609 1.06610 1.08484 Alpha virt. eigenvalues -- 1.08484 1.18540 1.18802 1.37395 1.41536 Alpha virt. eigenvalues -- 1.41537 1.64899 1.64899 2.01046 2.04213 Alpha virt. eigenvalues -- 2.04896 2.04896 2.74079 3.69932 3.69932 Alpha virt. eigenvalues -- 3.98012 3.98012 4.13851 4.13851 4.37745 Alpha virt. eigenvalues -- 4.41316 4.57126 4.66265 4.66265 4.69656 Alpha virt. eigenvalues -- 4.69656 4.79404 4.79404 4.88092 4.88092 Alpha virt. eigenvalues -- 4.97768 5.08548 5.08548 5.23590 5.23590 Alpha virt. eigenvalues -- 5.67766 6.24237 35.31894 35.56056 36.17424 Condensed to atoms (all electrons): 1 2 3 1 N 5.852554 0.188381 0.188381 2 N 0.188381 8.329029 -0.632066 3 N 0.188381 -0.632066 8.329029 Mulliken charges: 1 1 N 0.770685 2 N -0.885343 3 N -0.885343 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.770685 2 N -0.885343 3 N -0.885343 Electronic spatial extent (au): = 121.8303 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5462 YY= -19.5462 ZZ= -31.3936 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9491 YY= 3.9491 ZZ= -7.8983 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.0728 YYYY= -23.0728 ZZZZ= -168.5710 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.6909 XXZZ= -31.0983 YYZZ= -31.0983 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 5.500982720004D+01 E-N=-5.007040613593D+02 KE= 1.637892134531D+02 Symmetry AG KE= 9.754128906774D+01 Symmetry B1G KE= 2.474885912859D-33 Symmetry B2G KE= 3.393878474327D+00 Symmetry B3G KE= 3.393878474327D+00 Symmetry AU KE= 4.136427836616D-34 Symmetry B1U KE= 5.294867126151D+01 Symmetry B2U KE= 3.255748087618D+00 Symmetry B3U KE= 3.255748087618D+00 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N N,1,B1 N,1,B2,2,A1 Variables: B1=1.17841142 B2=1.17841142 A1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\N3(1-)\ESSELMAN\21-Jan- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)\\N3(- 1) azide (H2O)\\-1,1\N,0.,0.,0.\N,0.,0.,1.1784114155\N,0.,0.,-1.178411 4155\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-164.3887967\RMSD=1.463e -09\RMSF=1.216e-08\Dipole=0.,0.,0.\Quadrupole=2.9360896,2.9360896,-5.8 721792,0.,0.,0.\PG=D*H [O(N1),C*(N1.N1)]\\@ The archive entry for this job was punched. THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 12.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.5 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 21 06:36:38 2025. 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-1704971/199611/Gau-615734.chk" ------------------ N3(-1) azide (H2O) ------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.,0.,0. N,0,0.,0.,1.1784114155 N,0,0.,0.,-1.1784114155 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1784 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1784 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-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 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.178411 3 7 0 0.000000 0.000000 -1.178411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.178411 0.000000 3 N 1.178411 2.356823 0.000000 Stoichiometry N3(1-) Framework group D*H[O(N),C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard 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 1.178411 3 7 0 0.000000 0.000000 -1.178411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.9948101 12.9948101 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 10 symmetry adapted basis functions of B3U symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 55.0098272000 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 0.000000 0.000000 0.000000 2 N 2 1.8300 1.100 0.000000 0.000000 1.178411 3 N 3 1.8300 1.100 0.000000 0.000000 -1.178411 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.15D-06 NBF= 22 4 8 8 2 17 10 10 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 8 8 2 17 10 10 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199611/Gau-615734.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 (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGG) Keep R1 ints in memory in symmetry-blocked form, NReq=6988276. 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. Inv3: Mode=1 IEnd= 907500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.19D-15 for 205 24. Iteration 1 A^-1*A deviation from unit magnitude is 2.22D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-15 for 210 118. Error on total polarization charges = 0.02131 SCF Done: E(RB3LYP) = -164.388796724 A.U. after 1 cycles NFock= 1 Conv=0.64D-09 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 81 NOA= 11 NOB= 11 NVA= 70 NVB= 70 **** Warning!!: The largest alpha MO coefficient is 0.16108914D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=7706130. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 8.56D-15 1.11D-08 XBig12= 1.09D+02 6.56D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 8.56D-15 1.11D-08 XBig12= 1.41D+02 4.88D+00. 9 vectors produced by pass 2 Test12= 8.56D-15 1.11D-08 XBig12= 6.13D-01 2.03D-01. 9 vectors produced by pass 3 Test12= 8.56D-15 1.11D-08 XBig12= 3.58D-03 2.59D-02. 9 vectors produced by pass 4 Test12= 8.56D-15 1.11D-08 XBig12= 1.47D-05 1.18D-03. 9 vectors produced by pass 5 Test12= 8.56D-15 1.11D-08 XBig12= 9.59D-08 1.12D-04. 7 vectors produced by pass 6 Test12= 8.56D-15 1.11D-08 XBig12= 6.85D-10 1.09D-05. 2 vectors produced by pass 7 Test12= 8.56D-15 1.11D-08 XBig12= 1.89D-12 5.37D-07. 1 vectors produced by pass 8 Test12= 8.56D-15 1.11D-08 XBig12= 4.73D-15 2.86D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 64 with 9 vectors. Isotropic polarizability for W= 0.000000 42.50 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 (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.41365 -14.27546 -14.27546 -1.06000 -0.89056 Alpha occ. eigenvalues -- -0.43919 -0.43919 -0.41765 -0.36587 -0.19735 Alpha occ. eigenvalues -- -0.19735 Alpha virt. eigenvalues -- 0.04867 0.04877 0.04877 0.07589 0.10846 Alpha virt. eigenvalues -- 0.13113 0.13113 0.14485 0.14485 0.19470 Alpha virt. eigenvalues -- 0.22117 0.22117 0.31338 0.34417 0.36659 Alpha virt. eigenvalues -- 0.65307 0.74252 0.76758 0.76758 0.81062 Alpha virt. eigenvalues -- 0.81062 0.82750 0.82751 0.86773 0.87731 Alpha virt. eigenvalues -- 0.90547 0.90547 1.06609 1.06610 1.08484 Alpha virt. eigenvalues -- 1.08484 1.18540 1.18802 1.37395 1.41536 Alpha virt. eigenvalues -- 1.41537 1.64899 1.64899 2.01046 2.04213 Alpha virt. eigenvalues -- 2.04896 2.04896 2.74079 3.69932 3.69932 Alpha virt. eigenvalues -- 3.98012 3.98012 4.13851 4.13851 4.37745 Alpha virt. eigenvalues -- 4.41316 4.57126 4.66265 4.66265 4.69656 Alpha virt. eigenvalues -- 4.69656 4.79404 4.79404 4.88092 4.88092 Alpha virt. eigenvalues -- 4.97768 5.08548 5.08548 5.23590 5.23590 Alpha virt. eigenvalues -- 5.67766 6.24237 35.31894 35.56056 36.17424 Condensed to atoms (all electrons): 1 2 3 1 N 5.852554 0.188381 0.188381 2 N 0.188381 8.329028 -0.632066 3 N 0.188381 -0.632066 8.329028 Mulliken charges: 1 1 N 0.770685 2 N -0.885343 3 N -0.885343 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.770685 2 N -0.885343 3 N -0.885343 APT charges: 1 1 N 1.503057 2 N -1.251528 3 N -1.251528 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.503057 2 N -1.251528 3 N -1.251528 Electronic spatial extent (au): = 121.8303 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5462 YY= -19.5462 ZZ= -31.3936 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9491 YY= 3.9491 ZZ= -7.8983 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.0728 YYYY= -23.0728 ZZZZ= -168.5710 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.6909 XXZZ= -31.0983 YYZZ= -31.0983 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 5.500982720004D+01 E-N=-5.007040612473D+02 KE= 1.637892134197D+02 Symmetry AG KE= 9.754128905511D+01 Symmetry B1G KE= 2.474885908047D-33 Symmetry B2G KE= 3.393878477000D+00 Symmetry B3G KE= 3.393878477000D+00 Symmetry AU KE= 4.136427793233D-34 Symmetry B1U KE= 5.294867125786D+01 Symmetry B2U KE= 3.255748076383D+00 Symmetry B3U KE= 3.255748076383D+00 Exact polarizability: 21.423 0.000 21.423 0.000 -0.000 84.645 Approx polarizability: 22.534 -0.000 22.534 -0.000 -0.000 121.128 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -16.7808 -16.7808 0.0004 0.0007 0.0008 650.5974 Low frequencies --- 650.5974 1353.4650 1996.1297 Diagonal vibrational polarizability: 0.4199406 0.4199406 17.6761417 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 PIU PIU SGG Frequencies -- 650.5974 650.5974 1353.4650 Red. masses -- 14.0031 14.0031 14.0031 Frc consts -- 3.4922 3.4922 15.1136 IR Inten -- 6.6051 6.6051 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.15 0.80 -0.00 0.80 0.15 0.00 -0.00 -0.00 -0.00 2 7 0.08 -0.40 0.00 -0.40 -0.08 0.00 0.00 0.00 0.71 3 7 0.08 -0.40 -0.00 -0.40 -0.08 -0.00 0.00 0.00 -0.71 4 SGU Frequencies -- 1996.1297 Red. masses -- 14.0031 Frc consts -- 32.8739 IR Inten -- 2617.1696 Atom AN X Y Z 1 7 -0.00 -0.00 0.82 2 7 0.00 0.00 -0.41 3 7 0.00 0.00 -0.41 ------------------- - 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 Molecular mass: 42.00922 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 138.881691 138.881691 X -0.000000 1.000000 -0.000000 Y 0.000000 0.000000 1.000000 Z 1.000000 0.000000 -0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.62365 Rotational constant (GHZ): 12.994810 Zero-point vibrational energy 27817.9 (Joules/Mol) 6.64864 (Kcal/Mol) Vibrational temperatures: 936.06 936.06 1947.33 2871.99 (Kelvin) Zero-point correction= 0.010595 (Hartree/Particle) Thermal correction to Energy= 0.013234 Thermal correction to Enthalpy= 0.014178 Thermal correction to Gibbs Free Energy= -0.009943 Sum of electronic and zero-point Energies= -164.378201 Sum of electronic and thermal Energies= -164.375563 Sum of electronic and thermal Enthalpies= -164.374619 Sum of electronic and thermal Free Energies= -164.398740 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.304 6.957 50.767 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.133 Rotational 0.592 1.987 12.870 Vibrational 6.823 1.989 0.764 Q Log10(Q) Ln(Q) Total Bot 0.374592D+05 4.573559 10.531008 Total V=0 0.279927D+10 9.447044 21.752623 Vib (Bot) 0.146429D-04 -4.834374 -11.131558 Vib (V=0) 0.109424D+01 0.039111 0.090057 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107021D+08 7.029471 16.185955 Rotational 0.239035D+03 2.378462 5.476611 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000000000 2 7 -0.000000000 -0.000000000 -0.000000034 3 7 -0.000000000 -0.000000000 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000034 RMS 0.000000016 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000034 RMS 0.000000024 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 A2 R1 0.83729 R2 0.13346 0.83729 A1 -0.00000 -0.00000 0.18539 A2 -0.00000 0.00000 -0.00000 0.18539 ITU= 0 Eigenvalues --- 0.18539 0.18539 0.70384 0.97075 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.20D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22687 -0.00000 0.00000 -0.00000 -0.00000 2.22687 R2 2.22687 -0.00000 0.00000 -0.00000 -0.00000 2.22687 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.225748D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1784 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1784 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.424965D+02 0.629733D+01 0.700673D+01 aniso 0.632220D+02 0.936854D+01 0.104239D+02 xx 0.214225D+02 0.317449D+01 0.353209D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.214225D+02 0.317449D+01 0.353209D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.846446D+02 0.125430D+02 0.139560D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\N3(1-)\ESSELMAN\21-Jan- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\N3(-1) azide (H2O)\\-1,1\N,0.,0.,0.\N,0.,0.,1.1784114155\ N,0.,0.,-1.1784114155\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-164.38 87967\RMSD=6.383e-10\RMSF=1.626e-08\ZeroPoint=0.0105953\Thermal=0.0132 337\ETot=-164.3755631\HTot=-164.3746189\GTot=-164.3987399\Dipole=0.,0. ,0.\DipoleDeriv=-0.0818379,0.,0.,0.,-0.0818379,0.,0.,0.,4.6728456,-0.4 590811,0.,0.,0.,-0.4590811,0.,0.,0.,-2.8364228,-0.4590811,0.,0.,0.,-0. 4590811,0.,0.,0.,-2.8364228\Polar=21.4225022,0.,21.4225022,0.,0.,84.64 45521\Quadrupole=2.9360897,2.9360897,-5.8721794,0.,0.,0.\PG=D*H [O(N1) ,C*(N1.N1)]\NImag=0\\0.14953685,0.,0.14953685,0.,0.,1.40767075,-0.0747 6843,0.,0.,0.03730960,0.,-0.07476843,0.,0.,0.03730960,0.,0.,-0.7038353 7,0.,0.,0.83729435,-0.07476843,0.,0.,0.03745883,0.,0.,0.03730960,0.,-0 .07476843,0.,0.,0.03745883,0.,0.,0.03730960,0.,0.,-0.70383537,0.,0.,-0 .13345898,0.,0.,0.83729435\\0.,0.,0.,0.,0.,0.00000003,0.,0.,-0.0000000 3\\\@ The archive entry for this job was punched. I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 17.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.1 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 21 06:36:55 2025.