Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557163/Gau-1790.inp" -scrdir="/scratch/webmo-13362/557163/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1791. 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-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=DiMethylSulfoxide) Geom=C onnectivity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=21,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=21,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 in DMSO -------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N N 1 B1 N 1 B2 2 A1 Variables: B1 1.275 B2 1.275 A1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.275 estimate D2E/DX2 ! ! R2 R(1,3) 1.275 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 1.275000 3 7 0 0.000000 0.000000 -1.275000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.275000 0.000000 3 N 1.275000 2.550000 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 1.275000 3 7 0 0.000000 0.000000 -1.275000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.1005232 11.1005232 Standard basis: 6-31G(d) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 50.8425163433 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 1.275000 3 N 3 1.8300 1.100 0.000000 0.000000 -1.275000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 2.88D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=10963408. 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= 1016172. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 278 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 119. Iteration 1 A^-1*A deviation from orthogonality is 8.78D-16 for 278 250. Error on total polarization charges = 0.00415 SCF Done: E(RB3LYP) = -164.292668025 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0123 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.42011 -14.29067 -14.29067 -0.96967 -0.80437 Alpha occ. eigenvalues -- -0.41451 -0.37355 -0.37355 -0.33518 -0.16543 Alpha occ. eigenvalues -- -0.16543 Alpha virt. eigenvalues -- 0.06961 0.06961 0.22837 0.48024 0.61554 Alpha virt. eigenvalues -- 0.69953 0.69953 0.71207 0.75052 0.78482 Alpha virt. eigenvalues -- 0.78482 0.88225 0.88225 0.96736 1.32740 Alpha virt. eigenvalues -- 1.44584 1.44584 1.47840 1.54441 1.54441 Alpha virt. eigenvalues -- 1.80644 1.80644 2.03457 2.03457 2.08905 Alpha virt. eigenvalues -- 2.08905 2.33058 2.61592 2.83433 2.83433 Alpha virt. eigenvalues -- 3.06170 3.46337 3.51596 4.01291 Condensed to atoms (all electrons): 1 2 3 1 N 5.961982 0.444318 0.444318 2 N 0.444318 7.206889 -0.076516 3 N 0.444318 -0.076516 7.206889 Mulliken charges: 1 1 N 0.149382 2 N -0.574691 3 N -0.574691 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.149382 2 N -0.574691 3 N -0.574691 Electronic spatial extent (au): = 130.4466 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= -18.3458 YY= -18.3458 ZZ= -29.4487 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7010 YY= 3.7010 ZZ= -7.4019 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= -16.2927 YYYY= -16.2927 ZZZZ= -164.3884 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.4309 XXZZ= -27.8509 YYZZ= -27.8509 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 5.084251634329D+01 E-N=-4.915288403928D+02 KE= 1.622955507155D+02 Symmetry AG KE= 9.698038685425D+01 Symmetry B1G KE= 7.064185406975D-34 Symmetry B2G KE= 3.349700419677D+00 Symmetry B3G KE= 3.349700419677D+00 Symmetry AU KE= 1.988772433907D-34 Symmetry B1U KE= 5.239328375347D+01 Symmetry B2U KE= 3.111239634222D+00 Symmetry B3U KE= 3.111239634222D+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 -0.119547364 3 7 -0.000000000 -0.000000000 0.119547364 ------------------------------------------------------------------- Cartesian Forces: Max 0.119547364 RMS 0.056355168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119547364 RMS 0.084532752 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 0.74643 R2 0.00000 0.74643 A1 0.00000 0.00000 0.02948 A2 0.00000 0.00000 0.00000 0.02948 ITU= 0 Eigenvalues --- 0.02948 0.02948 0.74643 0.74643 RFO step: Lambda=-3.65074440D-02 EMin= 2.94831532D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10796832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.67D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40940 -0.11955 0.00000 -0.15269 -0.15269 2.25671 R2 2.40940 -0.11955 0.00000 -0.15269 -0.15269 2.25671 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 0.119547 0.000450 NO RMS Force 0.084533 0.000300 NO Maximum Displacement 0.152690 0.001800 NO RMS Displacement 0.107968 0.001200 NO Predicted change in Energy=-1.910486D-02 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 1.194200 3 7 0 0.000000 0.000000 -1.194200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.194200 0.000000 3 N 1.194200 2.388400 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 1.194200 3 7 0 0.000000 0.000000 -1.194200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.6534757 12.6534757 Standard basis: 6-31G(d) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 54.2825484879 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 1.194200 3 N 3 1.8300 1.100 0.000000 0.000000 -1.194200 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 1.88D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/557163/Gau-1791.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) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=10963408. 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 3.55D-15 for 134. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 181 101. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 9.29D-16 for 419 239. Error on total polarization charges = 0.00433 SCF Done: E(RB3LYP) = -164.314428211 A.U. after 9 cycles NFock= 9 Conv=0.84D-09 -V/T= 2.0092 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 -0.011498540 3 7 -0.000000000 -0.000000000 0.011498540 ------------------------------------------------------------------- Cartesian Forces: Max 0.011498540 RMS 0.005420464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011498540 RMS 0.008130696 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= -2.18D-02 DEPred=-1.91D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 5.0454D-01 6.4781D-01 Trust test= 1.14D+00 RLast= 2.16D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.72703 R2 -0.01940 0.72703 A1 0.00000 0.00000 0.02948 A2 -0.00000 -0.00000 -0.00000 0.02948 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02948 0.02948 0.70763 0.74643 RFO step: Lambda= 0.00000000D+00 EMin= 2.94831532D-02 Quartic linear search produced a step of 0.07800. Iteration 1 RMS(Cart)= 0.00842115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.15D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25671 -0.01150 -0.01191 -0.00000 -0.01191 2.24480 R2 2.25671 -0.01150 -0.01191 0.00000 -0.01191 2.24480 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 0.011499 0.000450 NO RMS Force 0.008131 0.000300 NO Maximum Displacement 0.011909 0.001800 NO RMS Displacement 0.008421 0.001200 NO Predicted change in Energy=-1.735144D-04 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 1.187898 3 7 0 0.000000 0.000000 -1.187898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.187898 0.000000 3 N 1.187898 2.375795 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 1.187898 3 7 0 0.000000 0.000000 -1.187898 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.7880923 12.7880923 Standard basis: 6-31G(d) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 54.5705326516 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 1.187898 3 N 3 1.8300 1.100 0.000000 0.000000 -1.187898 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 1.81D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/557163/Gau-1791.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) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) Keep R1 ints in memory in symmetry-blocked form, NReq=10963408. 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 4.00D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 426 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-15 for 391 243. Error on total polarization charges = 0.00434 SCF Done: E(RB3LYP) = -164.314564851 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0089 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 0.000115736 3 7 -0.000000000 -0.000000000 -0.000115736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115736 RMS 0.000054558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000115736 RMS 0.000081837 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.37D-04 DEPred=-1.74D-04 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 8.4853D-01 5.0527D-02 Trust test= 7.87D-01 RLast= 1.68D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.86083 R2 0.11440 0.86083 A1 0.00000 0.00000 0.02948 A2 -0.00000 -0.00000 -0.00000 0.02948 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02948 0.02948 0.74643 0.97523 RFO step: Lambda= 0.00000000D+00 EMin= 2.94831532D-02 Quartic linear search produced a step of -0.00974. Iteration 1 RMS(Cart)= 0.00008201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.13D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24480 0.00012 0.00012 0.00000 0.00012 2.24492 R2 2.24480 0.00012 0.00012 -0.00000 0.00012 2.24492 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 0.000116 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000116 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-1.372788D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1879 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1879 -DE/DX = 0.0001 ! ! 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 1.187898 3 7 0 0.000000 0.000000 -1.187898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.187898 0.000000 3 N 1.187898 2.375795 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 1.187898 3 7 0 0.000000 0.000000 -1.187898 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.7880923 12.7880923 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.41123 -14.26419 -14.26419 -1.01966 -0.84857 Alpha occ. eigenvalues -- -0.40350 -0.40350 -0.38597 -0.32930 -0.16041 Alpha occ. eigenvalues -- -0.16041 Alpha virt. eigenvalues -- 0.11706 0.11706 0.32482 0.50014 0.58545 Alpha virt. eigenvalues -- 0.69032 0.69032 0.73399 0.79038 0.79038 Alpha virt. eigenvalues -- 0.79238 0.89661 0.89661 1.11831 1.38503 Alpha virt. eigenvalues -- 1.48986 1.50209 1.50209 1.50464 1.50464 Alpha virt. eigenvalues -- 1.80822 1.80822 2.10248 2.10249 2.18493 Alpha virt. eigenvalues -- 2.18493 2.40611 2.72542 2.99218 2.99218 Alpha virt. eigenvalues -- 3.08922 3.54449 3.60667 4.23089 Condensed to atoms (all electrons): 1 2 3 1 N 5.622190 0.555650 0.555650 2 N 0.555650 7.223065 -0.145460 3 N 0.555650 -0.145460 7.223065 Mulliken charges: 1 1 N 0.266510 2 N -0.633255 3 N -0.633255 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.266510 2 N -0.633255 3 N -0.633255 Electronic spatial extent (au): = 119.0048 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= -17.9224 YY= -17.9224 ZZ= -29.3314 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8030 YY= 3.8030 ZZ= -7.6060 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= -15.6536 YYYY= -15.6536 ZZZZ= -148.7226 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2179 XXZZ= -25.0352 YYZZ= -25.0352 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.457053265160D+01 E-N=-4.994427837274D+02 KE= 1.628646285329D+02 Symmetry AG KE= 9.708934808363D+01 Symmetry B1G KE= 1.021244716418D-33 Symmetry B2G KE= 3.386788352566D+00 Symmetry B3G KE= 3.386788352566D+00 Symmetry AU KE= 2.690359315686D-34 Symmetry B1U KE= 5.264071553137D+01 Symmetry B2U KE= 3.180494106370D+00 Symmetry B3U KE= 3.180494106370D+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=1.18789767 B2=1.18789767 A1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\N3(1-)\BESSELMAN\21-Jan-2021 \0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=DiMethylSulfoxide) Ge om=Connectivity\\N3(-1) azide in DMSO\\-1,1\N,0.,0.,0.\N,0.,0.,1.18789 76654\N,0.,0.,-1.1878976654\\Version=ES64L-G16RevC.01\State=1-SGG\HF=- 164.3145649\RMSD=8.747e-09\RMSF=5.456e-05\Dipole=0.,0.,0.\Quadrupole=2 .8274383,2.8274383,-5.6548766,0.,0.,0.\PG=D*H [O(N1),C*(N1.N1)]\\@ The archive entry for this job was punched. WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 1 minutes 52.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.1 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 06:20:40 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/557163/Gau-1791.chk" -------------------- N3(-1) azide in DMSO -------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.,0.,0. N,0,0.,0.,1.1878976654 N,0,0.,0.,-1.1878976654 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1879 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1879 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 1.187898 3 7 0 0.000000 0.000000 -1.187898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.187898 0.000000 3 N 1.187898 2.375795 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 1.187898 3 7 0 0.000000 0.000000 -1.187898 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.7880923 12.7880923 Standard basis: 6-31G(d) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 54.5705326516 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 1.187898 3 N 3 1.8300 1.100 0.000000 0.000000 -1.187898 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 1.81D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/557163/Gau-1791.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) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) Keep R1 ints in memory in symmetry-blocked form, NReq=10963408. 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 4.00D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 426 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-15 for 391 243. Error on total polarization charges = 0.00434 SCF Done: E(RB3LYP) = -164.314564851 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 11 NOB= 11 NVA= 34 NVB= 34 **** Warning!!: The largest alpha MO coefficient is 0.12502201D+02 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= 46.8260, EpsInf= 2.0079) 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= 46.8260, EpsInf= 2.0079) 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=10924231. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 4.16D-15 1.11D-08 XBig12= 9.02D+01 6.57D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.16D-15 1.11D-08 XBig12= 4.91D+01 3.17D+00. 9 vectors produced by pass 2 Test12= 4.16D-15 1.11D-08 XBig12= 1.44D-01 1.21D-01. 9 vectors produced by pass 3 Test12= 4.16D-15 1.11D-08 XBig12= 7.66D-04 1.20D-02. 9 vectors produced by pass 4 Test12= 4.16D-15 1.11D-08 XBig12= 1.93D-06 5.59D-04. 9 vectors produced by pass 5 Test12= 4.16D-15 1.11D-08 XBig12= 2.36D-08 8.10D-05. 2 vectors produced by pass 6 Test12= 4.16D-15 1.11D-08 XBig12= 6.98D-11 2.84D-06. 1 vectors produced by pass 7 Test12= 4.16D-15 1.11D-08 XBig12= 3.52D-14 7.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 57 with 9 vectors. Isotropic polarizability for W= 0.000000 23.88 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) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.41123 -14.26419 -14.26419 -1.01966 -0.84857 Alpha occ. eigenvalues -- -0.40350 -0.40350 -0.38597 -0.32930 -0.16041 Alpha occ. eigenvalues -- -0.16041 Alpha virt. eigenvalues -- 0.11706 0.11706 0.32482 0.50014 0.58545 Alpha virt. eigenvalues -- 0.69032 0.69032 0.73399 0.79038 0.79038 Alpha virt. eigenvalues -- 0.79238 0.89661 0.89661 1.11831 1.38503 Alpha virt. eigenvalues -- 1.48986 1.50209 1.50209 1.50464 1.50464 Alpha virt. eigenvalues -- 1.80822 1.80822 2.10248 2.10249 2.18493 Alpha virt. eigenvalues -- 2.18493 2.40611 2.72542 2.99218 2.99218 Alpha virt. eigenvalues -- 3.08922 3.54449 3.60667 4.23089 Condensed to atoms (all electrons): 1 2 3 1 N 5.622190 0.555650 0.555650 2 N 0.555650 7.223065 -0.145460 3 N 0.555650 -0.145460 7.223065 Mulliken charges: 1 1 N 0.266510 2 N -0.633255 3 N -0.633255 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.266510 2 N -0.633255 3 N -0.633255 APT charges: 1 1 N 1.146462 2 N -1.073231 3 N -1.073231 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.146462 2 N -1.073231 3 N -1.073231 Electronic spatial extent (au): = 119.0048 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= -17.9224 YY= -17.9224 ZZ= -29.3314 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8030 YY= 3.8030 ZZ= -7.6060 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= -15.6536 YYYY= -15.6536 ZZZZ= -148.7226 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2179 XXZZ= -25.0352 YYZZ= -25.0352 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.457053265160D+01 E-N=-4.994427834804D+02 KE= 1.628646284982D+02 Symmetry AG KE= 9.708934806229D+01 Symmetry B1G KE= 1.021244696783D-33 Symmetry B2G KE= 3.386788384581D+00 Symmetry B3G KE= 3.386788384581D+00 Symmetry AU KE= 2.690359174740D-34 Symmetry B1U KE= 5.264071555779D+01 Symmetry B2U KE= 3.180494054466D+00 Symmetry B3U KE= 3.180494054466D+00 Exact polarizability: 9.953 0.000 9.953 0.000 -0.000 51.724 Approx polarizability: 12.130 -0.000 12.130 -0.000 -0.000 107.901 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 --- -17.4843 -17.4843 0.0011 0.0016 0.0016 664.9586 Low frequencies --- 664.9586 1372.4508 2137.5551 Diagonal vibrational polarizability: 1.6461627 1.6461627 7.2004410 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 -- 664.9586 664.9586 1372.4508 Red. masses -- 14.0031 14.0031 14.0031 Frc consts -- 3.6481 3.6481 15.5406 IR Inten -- 27.0476 27.0476 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.82 -0.00 -0.00 0.00 0.82 -0.00 0.00 0.00 -0.00 2 7 -0.41 0.00 0.00 -0.00 -0.41 -0.00 -0.00 -0.00 0.71 3 7 -0.41 0.00 0.00 -0.00 -0.41 0.00 -0.00 -0.00 -0.71 4 SGU Frequencies -- 2137.5551 Red. masses -- 14.0031 Frc consts -- 37.6971 IR Inten -- 1222.5330 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 141.126695 141.126695 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) 0.61373 Rotational constant (GHZ): 12.788092 Zero-point vibrational energy 28949.2 (Joules/Mol) 6.91902 (Kcal/Mol) Vibrational temperatures: 956.73 956.73 1974.65 3075.46 (Kelvin) Zero-point correction= 0.011026 (Hartree/Particle) Thermal correction to Energy= 0.013650 Thermal correction to Enthalpy= 0.014595 Thermal correction to Gibbs Free Energy= -0.009522 Sum of electronic and zero-point Energies= -164.303539 Sum of electronic and thermal Energies= -164.300914 Sum of electronic and thermal Enthalpies= -164.299970 Sum of electronic and thermal Free Energies= -164.324086 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.566 6.887 50.757 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.133 Rotational 0.592 1.987 12.902 Vibrational 7.085 1.919 0.722 Q Log10(Q) Ln(Q) Total Bot 0.239682D+05 4.379635 10.084483 Total V=0 0.282690D+10 9.451310 21.762447 Vib (Bot) 0.922015D-05 -5.035262 -11.594119 Vib (V=0) 0.108746D+01 0.036413 0.083845 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107021D+08 7.029471 16.185955 Rotational 0.242899D+03 2.385426 5.492647 ***** 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 0.000115699 3 7 -0.000000000 -0.000000000 -0.000115699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115699 RMS 0.000054541 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115699 RMS 0.000081812 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 0.90264 R2 0.09554 0.90264 A1 0.00000 0.00000 0.19692 A2 0.00000 -0.00000 0.00000 0.19692 ITU= 0 Eigenvalues --- 0.19692 0.19692 0.80710 0.99818 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008196 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.23D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24480 0.00012 0.00000 0.00012 0.00012 2.24492 R2 2.24480 0.00012 0.00000 0.00012 0.00012 2.24492 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 0.000116 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000116 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-1.341072D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1879 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1879 -DE/DX = 0.0001 ! ! 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 0.238770D+02 0.353821D+01 0.393679D+01 aniso 0.417706D+02 0.618977D+01 0.688705D+01 xx 0.995347D+01 0.147495D+01 0.164111D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.995347D+01 0.147495D+01 0.164111D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.517241D+02 0.766472D+01 0.852815D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-31G(d)\N3(1-)\BESSELMAN\21-Jan-2021 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\N3(-1) azide in DMSO\\-1,1\N,0.,0.,0.\N,0.,0.,1.1878976654\N,0.,0. ,-1.1878976654\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-164.3145649\R MSD=1.575e-09\RMSF=5.454e-05\ZeroPoint=0.0110262\Thermal=0.0136504\ETo t=-164.3009145\HTot=-164.2999703\GTot=-164.3240865\Dipole=0.,0.,0.\Dip oleDeriv=0.1755929,0.,0.,0.,0.1755929,0.,0.,0.,3.0881997,-0.5877965,0. ,0.,0.,-0.5877965,0.,0.,0.,-2.0440998,-0.5877965,0.,0.,0.,-0.5877965,0 .,0.,0.,-2.0440998\Polar=9.9534686,0.,9.9534686,0.,0.,51.72409\Quadrup ole=2.8274386,2.8274386,-5.6548772,0.,0.,0.\PG=D*H [O(N1),C*(N1.N1)]\N Imag=0\\0.15621142,0.,0.15621142,0.,0.,1.61420315,-0.07810571,0.,0.,0. 03897185,0.,-0.07810571,0.,0.,0.03897185,0.,0.,-0.80710158,0.,0.,0.902 64026,-0.07810571,0.,0.,0.03913385,0.,0.,0.03897185,0.,-0.07810571,0., 0.,0.03913385,0.,0.,0.03897185,0.,0.,-0.80710158,0.,0.,-0.09553868,0., 0.,0.90264026\\0.,0.,0.,0.,0.,-0.00011570,0.,0.,0.00011570\\\@ The archive entry for this job was punched. Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 1 minutes 32.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.1 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 06:20:49 2021.