Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513586/Gau-23472.inp" -scrdir="/scratch/webmo-13362/513586/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23473. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 5-Aug-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ N3(-1) azide ------------ 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. 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=1410953. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -164.192427098 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0117 ********************************************************************** 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 -- -14.21889 -14.08956 -14.08955 -0.76819 -0.60294 Alpha occ. eigenvalues -- -0.21356 -0.17204 -0.17204 -0.13437 0.03594 Alpha occ. eigenvalues -- 0.03594 Alpha virt. eigenvalues -- 0.27086 0.27086 0.42923 0.67920 0.81655 Alpha virt. eigenvalues -- 0.90098 0.90098 0.91208 0.95128 0.98599 Alpha virt. eigenvalues -- 0.98599 1.08307 1.08307 1.16871 1.52863 Alpha virt. eigenvalues -- 1.64719 1.64719 1.67917 1.74595 1.74595 Alpha virt. eigenvalues -- 2.00790 2.00790 2.23605 2.23605 2.29021 Alpha virt. eigenvalues -- 2.29021 2.53171 2.81666 3.03562 3.03562 Alpha virt. eigenvalues -- 3.26260 3.66478 3.71716 4.21405 Condensed to atoms (all electrons): 1 2 3 1 N 5.947983 0.452234 0.452234 2 N 0.452234 7.199158 -0.077617 3 N 0.452234 -0.077617 7.199158 Mulliken charges: 1 1 N 0.147549 2 N -0.573774 3 N -0.573774 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.147549 2 N -0.573774 3 N -0.573774 Electronic spatial extent (au): = 130.4983 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= -18.3442 YY= -18.3442 ZZ= -29.5214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7257 YY= 3.7257 ZZ= -7.4515 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= -16.2899 YYYY= -16.2899 ZZZZ= -164.8668 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.4300 XXZZ= -27.8725 YYZZ= -27.8725 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 5.084251634329D+01 E-N=-4.915120162611D+02 KE= 1.622891483221D+02 Symmetry AG KE= 9.697632210405D+01 Symmetry B1G KE= 7.060116939413D-34 Symmetry B2G KE= 3.349788971316D+00 Symmetry B3G KE= 3.349788971316D+00 Symmetry AU KE= 1.986738122911D-34 Symmetry B1U KE= 5.238906224475D+01 Symmetry B2U KE= 3.112093015352D+00 Symmetry B3U KE= 3.112093015352D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000000000 2 7 -0.000000000 -0.000000000 -0.116230576 3 7 -0.000000000 -0.000000000 0.116230576 ------------------------------------------------------------------- Cartesian Forces: Max 0.116230576 RMS 0.054791619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116230576 RMS 0.082187428 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=-3.45943107D-02 EMin= 2.94831532D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10522991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.70D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40940 -0.11623 0.00000 -0.14882 -0.14882 2.26058 R2 2.40940 -0.11623 0.00000 -0.14882 -0.14882 2.26058 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 0.116231 0.000450 NO RMS Force 0.082187 0.000300 NO Maximum Displacement 0.148818 0.001800 NO RMS Displacement 0.105230 0.001200 NO Predicted change in Energy=-1.806330D-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 1.196249 3 7 0 0.000000 0.000000 -1.196249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.196249 0.000000 3 N 1.196249 2.392498 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 1.196249 3 7 0 0.000000 0.000000 -1.196249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.6101586 12.6101586 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 54.1895551738 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. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 1.90D-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-13362/513586/Gau-23473.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=1410953. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -164.212969327 A.U. after 11 cycles NFock= 11 Conv=0.79D-09 -V/T= 2.0087 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 -0.010969528 3 7 -0.000000000 -0.000000000 0.010969528 ------------------------------------------------------------------- Cartesian Forces: Max 0.010969528 RMS 0.005171085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010969528 RMS 0.007756628 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= -2.05D-02 DEPred=-1.81D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.3138D-01 Trust test= 1.14D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.72687 R2 -0.01956 0.72687 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 0.70732 0.74643 RFO step: Lambda= 0.00000000D+00 EMin= 2.94831532D-02 Quartic linear search produced a step of 0.07705. Iteration 1 RMS(Cart)= 0.00810784 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 2.26058 -0.01097 -0.01147 -0.00000 -0.01147 2.24912 R2 2.26058 -0.01097 -0.01147 0.00000 -0.01147 2.24912 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 0.010970 0.000450 NO RMS Force 0.007757 0.000300 NO Maximum Displacement 0.011466 0.001800 NO RMS Displacement 0.008108 0.001200 NO Predicted change in Energy=-1.585642D-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 1.190181 3 7 0 0.000000 0.000000 -1.190181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.190181 0.000000 3 N 1.190181 2.380363 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 1.190181 3 7 0 0.000000 0.000000 -1.190181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.7390619 12.7390619 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 54.4658187383 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. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 1.84D-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-13362/513586/Gau-23473.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=1410953. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -164.213094864 A.U. after 8 cycles NFock= 8 Conv=0.74D-09 -V/T= 2.0084 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 0.000103942 3 7 -0.000000000 -0.000000000 -0.000103942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103942 RMS 0.000048999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000103942 RMS 0.000073498 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= -1.26D-04 DEPred=-1.59D-04 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 8.4853D-01 4.8647D-02 Trust test= 7.92D-01 RLast= 1.62D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.85609 R2 0.10966 0.85609 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 0.96575 RFO step: Lambda= 0.00000000D+00 EMin= 2.94831532D-02 Quartic linear search produced a step of -0.00918. Iteration 1 RMS(Cart)= 0.00007444 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 2.24912 0.00010 0.00011 -0.00000 0.00011 2.24922 R2 2.24912 0.00010 0.00011 0.00000 0.00011 2.24922 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 0.000104 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.000105 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.118185D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1902 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1902 -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 1.190181 3 7 0 0.000000 0.000000 -1.190181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.190181 0.000000 3 N 1.190181 2.380363 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 1.190181 3 7 0 0.000000 0.000000 -1.190181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.7390619 12.7390619 ********************************************************************** 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 -- -14.20871 -14.06218 -14.06218 -0.81562 -0.64455 Alpha occ. eigenvalues -- -0.20004 -0.20004 -0.18360 -0.12638 0.04240 Alpha occ. eigenvalues -- 0.04240 Alpha virt. eigenvalues -- 0.31858 0.31858 0.52476 0.70221 0.78860 Alpha virt. eigenvalues -- 0.89285 0.89285 0.93600 0.99310 0.99310 Alpha virt. eigenvalues -- 0.99433 1.09860 1.09860 1.31598 1.58584 Alpha virt. eigenvalues -- 1.69194 1.70314 1.70314 1.70836 1.70836 Alpha virt. eigenvalues -- 2.01121 2.01121 2.30337 2.30337 2.38493 Alpha virt. eigenvalues -- 2.38493 2.60752 2.92492 3.19086 3.19086 Alpha virt. eigenvalues -- 3.29060 3.74694 3.80557 4.42487 Condensed to atoms (all electrons): 1 2 3 1 N 5.635901 0.553703 0.553703 2 N 0.553703 7.217690 -0.143047 3 N 0.553703 -0.143047 7.217690 Mulliken charges: 1 1 N 0.256693 2 N -0.628346 3 N -0.628346 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.256693 2 N -0.628346 3 N -0.628346 Electronic spatial extent (au): = 119.2836 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= -17.9365 YY= -17.9365 ZZ= -29.3130 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7922 YY= 3.7922 ZZ= -7.5843 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= -15.6752 YYYY= -15.6752 ZZZZ= -149.0633 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2251 XXZZ= -25.0986 YYZZ= -25.0986 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.446581873833D+01 E-N=-4.992194271174D+02 KE= 1.628455035531D+02 Symmetry AG KE= 9.708619929850D+01 Symmetry B1G KE= 1.011820470690D-33 Symmetry B2G KE= 3.385615784591D+00 Symmetry B3G KE= 3.385615784591D+00 Symmetry AU KE= 2.672407568192D-34 Symmetry B1U KE= 5.263405090071D+01 Symmetry B2U KE= 3.177010892364D+00 Symmetry B3U KE= 3.177010892364D+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=1.19018147 B2=1.19018147 A1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\N3(1-)\BESSELMAN\05-Aug-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\N3(-1) azide\\-1,1\ N,0.,0.,0.\N,0.,0.,1.1901814723\N,0.,0.,-1.1901814723\\Version=ES64L-G 16RevC.01\State=1-SGG\HF=-164.2130949\RMSD=7.362e-10\RMSF=4.900e-05\Di pole=0.,0.,0.\Quadrupole=2.8193883,2.8193883,-5.6387765,0.,0.,0.\PG=D* H [O(N1),C*(N1.N1)]\\@ The archive entry for this job was punched. A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 0 minutes 6.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 5 11:02:45 2020. 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-13362/513586/Gau-23473.chk" ------------ N3(-1) azide ------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.,0.,0. N,0,0.,0.,1.1901814723 N,0,0.,0.,-1.1901814723 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1902 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 1.190181 3 7 0 0.000000 0.000000 -1.190181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.190181 0.000000 3 N 1.190181 2.380363 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 1.190181 3 7 0 0.000000 0.000000 -1.190181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.7390619 12.7390619 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 54.4658187383 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. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 1.84D-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-13362/513586/Gau-23473.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=1410953. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -164.213094864 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0084 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 0.12422193D+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. 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 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=1410408. 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= 9.14D+01 6.61D+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= 5.18D+01 3.32D+00. 9 vectors produced by pass 2 Test12= 4.16D-15 1.11D-08 XBig12= 1.51D-01 1.20D-01. 9 vectors produced by pass 3 Test12= 4.16D-15 1.11D-08 XBig12= 8.38D-04 1.32D-02. 9 vectors produced by pass 4 Test12= 4.16D-15 1.11D-08 XBig12= 4.65D-06 8.54D-04. 9 vectors produced by pass 5 Test12= 4.16D-15 1.11D-08 XBig12= 5.21D-08 1.10D-04. 2 vectors produced by pass 6 Test12= 4.16D-15 1.11D-08 XBig12= 1.27D-10 3.96D-06. 1 vectors produced by pass 7 Test12= 4.16D-15 1.11D-08 XBig12= 6.51D-14 8.83D-08. InvSVY: IOpt=1 It= 1 EMax= 5.23D-16 Solved reduced A of dimension 57 with 9 vectors. Isotropic polarizability for W= 0.000000 18.97 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 -- -14.20871 -14.06218 -14.06218 -0.81562 -0.64455 Alpha occ. eigenvalues -- -0.20004 -0.20004 -0.18360 -0.12638 0.04240 Alpha occ. eigenvalues -- 0.04240 Alpha virt. eigenvalues -- 0.31858 0.31858 0.52476 0.70221 0.78860 Alpha virt. eigenvalues -- 0.89285 0.89285 0.93600 0.99310 0.99310 Alpha virt. eigenvalues -- 0.99433 1.09860 1.09860 1.31598 1.58584 Alpha virt. eigenvalues -- 1.69194 1.70314 1.70314 1.70836 1.70836 Alpha virt. eigenvalues -- 2.01121 2.01121 2.30337 2.30337 2.38493 Alpha virt. eigenvalues -- 2.38493 2.60752 2.92492 3.19086 3.19086 Alpha virt. eigenvalues -- 3.29060 3.74694 3.80557 4.42487 Condensed to atoms (all electrons): 1 2 3 1 N 5.635901 0.553703 0.553703 2 N 0.553703 7.217690 -0.143047 3 N 0.553703 -0.143047 7.217690 Mulliken charges: 1 1 N 0.256693 2 N -0.628346 3 N -0.628346 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.256693 2 N -0.628346 3 N -0.628346 APT charges: 1 1 N 0.829637 2 N -0.914819 3 N -0.914819 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.829637 2 N -0.914819 3 N -0.914819 Electronic spatial extent (au): = 119.2836 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= -17.9365 YY= -17.9365 ZZ= -29.3130 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7922 YY= 3.7922 ZZ= -7.5843 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= -15.6752 YYYY= -15.6752 ZZZZ= -149.0633 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2251 XXZZ= -25.0986 YYZZ= -25.0986 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.446581873833D+01 E-N=-4.992194271174D+02 KE= 1.628455035531D+02 Symmetry AG KE= 9.708619929850D+01 Symmetry B1G KE= 1.011820470690D-33 Symmetry B2G KE= 3.385615784591D+00 Symmetry B3G KE= 3.385615784591D+00 Symmetry AU KE= 2.672407568192D-34 Symmetry B1U KE= 5.263405090071D+01 Symmetry B2U KE= 3.177010892364D+00 Symmetry B3U KE= 3.177010892364D+00 Exact polarizability: 8.980 -0.000 8.980 -0.000 0.000 38.958 Approx polarizability: 12.147 -0.000 12.147 -0.000 -0.000 108.834 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 --- -8.9480 -8.9480 0.0010 0.0011 0.0011 671.3067 Low frequencies --- 671.3067 1365.1267 2162.3345 Diagonal vibrational polarizability: 1.3541236 1.3541236 3.9295839 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 -- 671.3067 671.3067 1365.1267 Red. masses -- 14.0031 14.0031 14.0031 Frc consts -- 3.7181 3.7181 15.3752 IR Inten -- 22.6760 22.6760 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 -- 2162.3345 Red. masses -- 14.0031 Frc consts -- 38.5762 IR Inten -- 682.7460 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 141.669866 141.669866 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) 0.61138 Rotational constant (GHZ): 12.739062 Zero-point vibrational energy 29129.5 (Joules/Mol) 6.96212 (Kcal/Mol) Vibrational temperatures: 965.86 965.86 1964.11 3111.12 (Kelvin) Zero-point correction= 0.011095 (Hartree/Particle) Thermal correction to Energy= 0.013714 Thermal correction to Enthalpy= 0.014658 Thermal correction to Gibbs Free Energy= -0.009454 Sum of electronic and zero-point Energies= -164.202000 Sum of electronic and thermal Energies= -164.199381 Sum of electronic and thermal Enthalpies= -164.198437 Sum of electronic and thermal Free Energies= -164.222549 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.605 6.864 50.748 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.133 Rotational 0.592 1.987 12.910 Vibrational 7.124 1.896 0.705 Q Log10(Q) Ln(Q) Total Bot 0.223164D+05 4.348625 10.013079 Total V=0 0.283071D+10 9.451895 21.763793 Vib (Bot) 0.855184D-05 -5.067941 -11.669364 Vib (V=0) 0.108475D+01 0.035330 0.081350 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107021D+08 7.029471 16.185955 Rotational 0.243834D+03 2.387095 5.496488 ***** 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 0.000103942 3 7 -0.000000000 -0.000000000 -0.000103942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103942 RMS 0.000048999 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103942 RMS 0.000073498 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 0.90674 R2 0.08082 0.90674 A1 0.00000 0.00000 0.20146 A2 0.00000 -0.00000 -0.00000 0.20146 ITU= 0 Eigenvalues --- 0.20146 0.20146 0.82592 0.98755 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.80D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24912 0.00010 0.00000 0.00011 0.00011 2.24922 R2 2.24912 0.00010 0.00000 0.00011 0.00011 2.24922 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 0.000104 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.000105 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.094006D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1902 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1902 -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 0.189725D+02 0.281143D+01 0.312814D+01 aniso 0.299782D+02 0.444230D+01 0.494273D+01 xx 0.897974D+01 0.133066D+01 0.148056D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.897974D+01 0.133066D+01 0.148056D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.389579D+02 0.577296D+01 0.642329D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\N3(1-)\BESSELMAN\05-Aug-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\N3(-1) azide\\-1,1\N,0.,0.,0.\N,0.,0.,1.1901814723\N,0.,0.,-1.190 1814723\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-164.2130949\RMSD=0.0 00e+00\RMSF=4.900e-05\ZeroPoint=0.0110948\Thermal=0.0137136\ETot=-164. 1993812\HTot=-164.198437\GTot=-164.2225491\Dipole=0.,0.,0.\DipoleDeriv =0.1326539,0.,0.,0.,0.1326539,0.,0.,0.,2.2236037,-0.5663269,0.,0.,0.,- 0.5663269,0.,0.,0.,-1.6118019,-0.5663269,0.,0.,0.,-0.5663269,0.,0.,0., -1.6118019\Polar=8.9797379,0.,8.9797379,0.,0.,38.9578967\Quadrupole=2. 8193883,2.8193883,-5.6387765,0.,0.,0.\PG=D*H [O(N1),C*(N1.N1)]\NImag=0 \\0.15920824,0.,0.15920824,0.,0.,1.65184511,-0.07960412,0.,0.,0.039780 84,0.,-0.07960412,0.,0.,0.03978084,0.,0.,-0.82592256,0.,0.,0.90673818, -0.07960412,0.,0.,0.03982327,0.,0.,0.03978084,0.,-0.07960412,0.,0.,0.0 3982327,0.,0.,0.03978084,0.,0.,-0.82592256,0.,0.,-0.08081562,0.,0.,0.9 0673818\\0.,0.,0.,0.,0.,-0.00010394,0.,0.,0.00010394\\\@ The archive entry for this job was punched. AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 5 11:02:53 2020.