Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385421/Gau-15088.inp" -scrdir="/scratch/webmo-1704971/385421/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15089. 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-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- CHN hydrogen isocyanide ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 H 1 B2 2 A1 Variables: B1 1.14623 B2 1.06739 A1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1462 estimate D2E/DX2 ! ! R2 R(1,3) 1.0674 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 6 0 0.000000 0.000000 1.146226 3 1 0 0.000000 0.000000 -1.067386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.146226 0.000000 3 H 1.067386 2.213612 0.000000 Stoichiometry CHN Framework group C*V[C*(CNH)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.414998 2 6 0 0.000000 0.000000 -0.731228 3 1 0 0.000000 0.000000 1.482384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 46.0998699 46.0998699 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 92 primitive gaussians, 64 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.2948263716 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.68D-04 NBF= 30 4 13 13 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 13 13 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=15907325. 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) = -93.4288521739 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.36365 -10.22197 -0.96393 -0.65988 -0.39307 Alpha occ. eigenvalues -- -0.39307 -0.32515 Alpha virt. eigenvalues -- -0.00895 0.00601 0.00601 0.04513 0.07166 Alpha virt. eigenvalues -- 0.07166 0.08485 0.16023 0.16023 0.18638 Alpha virt. eigenvalues -- 0.21944 0.39448 0.45018 0.54561 0.54561 Alpha virt. eigenvalues -- 0.64434 0.64434 0.70809 0.73610 0.73610 Alpha virt. eigenvalues -- 0.86859 0.86859 0.88847 0.91016 1.09774 Alpha virt. eigenvalues -- 1.12013 1.12013 1.36630 1.36630 1.39049 Alpha virt. eigenvalues -- 1.75184 1.91903 1.91903 2.57617 2.78547 Alpha virt. eigenvalues -- 2.78547 3.10975 3.24327 3.24327 3.34181 Alpha virt. eigenvalues -- 3.34181 3.38107 3.77882 3.89679 3.89679 Alpha virt. eigenvalues -- 4.65850 4.72601 4.72601 5.04738 5.04738 Alpha virt. eigenvalues -- 5.62435 24.06655 35.67618 Condensed to atoms (all electrons): 1 2 3 1 N 6.258970 0.486862 0.341086 2 C 0.486862 5.730553 -0.007861 3 H 0.341086 -0.007861 0.370302 Mulliken charges: 1 1 N -0.086918 2 C -0.209555 3 H 0.296473 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.209555 2 C -0.209555 Electronic spatial extent (au): = 49.3354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.3036 Tot= 3.3036 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.2164 YY= -12.2164 ZZ= -10.1701 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6821 YY= -0.6821 ZZ= 1.3643 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.4774 XYY= 0.0000 XXY= 0.0000 XXZ= 1.5659 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.5659 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.4392 YYYY= -13.4392 ZZZZ= -41.8497 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4797 XXZZ= -10.2959 YYZZ= -10.2959 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.429482637161D+01 E-N=-2.665433150114D+02 KE= 9.307338368026D+01 Symmetry A1 KE= 8.699403358479D+01 Symmetry A2 KE=-3.631624660871D-51 Symmetry B1 KE= 3.039675047734D+00 Symmetry B2 KE= 3.039675047734D+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 -0.096931648 2 6 -0.000000000 -0.000000000 0.043664851 3 1 -0.000000000 -0.000000000 0.053266797 ------------------------------------------------------------------- Cartesian Forces: Max 0.096931648 RMS 0.039636845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053266797 RMS 0.034438245 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 1.37249 R2 0.00000 0.37562 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.37562 1.37249 RFO step: Lambda=-8.76187011D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05135168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.30D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16605 0.04366 0.00000 0.03161 0.03161 2.19767 R2 2.01707 -0.05327 0.00000 -0.13858 -0.13858 1.87849 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 0.053267 0.000450 NO RMS Force 0.034438 0.000300 NO Maximum Displacement 0.081847 0.001800 NO RMS Displacement 0.051352 0.001200 NO Predicted change in Energy=-4.469443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.030020 2 6 0 0.000000 0.000000 1.132935 3 1 0 0.000000 0.000000 -1.024075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.162955 0.000000 3 H 0.994055 2.157009 0.000000 Stoichiometry CHN Framework group C*V[C*(CNH)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.427405 2 6 0 0.000000 0.000000 -0.735549 3 1 0 0.000000 0.000000 1.421460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 45.8881973 45.8881973 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 92 primitive gaussians, 64 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.3095558706 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.20D-04 NBF= 30 4 13 13 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 13 13 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385421/Gau-15089.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=15907325. 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) = -93.4332624219 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0035 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 0.001429193 2 6 -0.000000000 -0.000000000 0.003275454 3 1 -0.000000000 -0.000000000 -0.004704647 ------------------------------------------------------------------- Cartesian Forces: Max 0.004704647 RMS 0.001969345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004704647 RMS 0.002866282 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= -4.41D-03 DEPred=-4.47D-03 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 5.0454D-01 4.2641D-01 Trust test= 9.87D-01 RLast= 1.42D-01 DXMaxT set to 4.26D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.32842 R2 0.01158 0.42098 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.42083 1.32857 RFO step: Lambda=-2.53814465D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04944. Iteration 1 RMS(Cart)= 0.00454138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19767 0.00328 -0.00156 0.00405 0.00249 2.20015 R2 1.87849 0.00470 0.00685 0.00282 0.00967 1.88816 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 0.004705 0.000450 NO RMS Force 0.002866 0.000300 NO Maximum Displacement 0.007276 0.001800 NO RMS Displacement 0.004541 0.001200 NO Predicted change in Energy=-2.957159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.028752 2 6 0 0.000000 0.000000 1.135517 3 1 0 0.000000 0.000000 -1.027925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.164270 0.000000 3 H 0.999172 2.163442 0.000000 Stoichiometry CHN Framework group C*V[C*(CNH)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.427603 2 6 0 0.000000 0.000000 -0.736666 3 1 0 0.000000 0.000000 1.426776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 45.7353235 45.7353235 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 92 primitive gaussians, 64 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.2645062051 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.21D-04 NBF= 30 4 13 13 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 13 13 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385421/Gau-15089.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=15907325. 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) = -93.4332888379 A.U. after 8 cycles NFock= 8 Conv=0.76D-09 -V/T= 2.0037 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 -0.000789199 2 6 -0.000000000 -0.000000000 0.000583360 3 1 -0.000000000 -0.000000000 0.000205839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789199 RMS 0.000334251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000583360 RMS 0.000309305 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= -2.64D-05 DEPred=-2.96D-05 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 9.99D-03 DXNew= 7.1713D-01 2.9957D-02 Trust test= 8.93D-01 RLast= 9.99D-03 DXMaxT set to 4.26D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.20987 R2 -0.03252 0.51609 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.51457 1.21139 RFO step: Lambda=-3.46286816D-07 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01013. Iteration 1 RMS(Cart)= 0.00017570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20015 0.00058 -0.00003 0.00050 0.00047 2.20062 R2 1.88816 -0.00021 -0.00010 -0.00027 -0.00037 1.88779 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 0.000583 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.000281 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-1.757319D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.028901 2 6 0 0.000000 0.000000 1.135618 3 1 0 0.000000 0.000000 -1.027877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.164519 0.000000 3 H 0.998976 2.163496 0.000000 Stoichiometry CHN Framework group C*V[C*(CNH)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.427724 2 6 0 0.000000 0.000000 -0.736795 3 1 0 0.000000 0.000000 1.426701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 45.7207667 45.7207667 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 92 primitive gaussians, 64 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.2611027978 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.22D-04 NBF= 30 4 13 13 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 13 13 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385421/Gau-15089.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=15907325. 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) = -93.4332890256 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0037 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 -0.000053276 2 6 -0.000000000 -0.000000000 0.000041284 3 1 -0.000000000 -0.000000000 0.000011992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053276 RMS 0.000022819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000041284 RMS 0.000021495 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 DE= -1.88D-07 DEPred=-1.76D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.00D-04 DXMaxT set to 4.26D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.14963 R2 -0.01778 0.51278 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 0 1 1 0 Eigenvalues --- 0.00230 0.00230 0.51228 1.15012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.65460213D-09. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.07306. Iteration 1 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20062 0.00004 0.00003 0.00000 0.00004 2.20066 R2 1.88779 -0.00001 -0.00003 0.00000 -0.00002 1.88777 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 0.000041 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-8.667854D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1645 -DE/DX = 0.0 ! ! R2 R(1,3) 0.999 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.028901 2 6 0 0.000000 0.000000 1.135618 3 1 0 0.000000 0.000000 -1.027877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.164519 0.000000 3 H 0.998976 2.163496 0.000000 Stoichiometry CHN Framework group C*V[C*(CNH)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.427724 2 6 0 0.000000 0.000000 -0.736795 3 1 0 0.000000 0.000000 1.426701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 45.7207667 45.7207667 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.36295 -10.23115 -0.96302 -0.67967 -0.39124 Alpha occ. eigenvalues -- -0.39124 -0.33005 Alpha virt. eigenvalues -- -0.00177 -0.00177 -0.00015 0.05356 0.07161 Alpha virt. eigenvalues -- 0.07161 0.08751 0.15867 0.15867 0.19086 Alpha virt. eigenvalues -- 0.21971 0.39158 0.47473 0.54405 0.54405 Alpha virt. eigenvalues -- 0.64229 0.64229 0.69829 0.73847 0.73847 Alpha virt. eigenvalues -- 0.85846 0.85846 0.87574 0.90088 1.10858 Alpha virt. eigenvalues -- 1.11300 1.11300 1.37415 1.37590 1.37590 Alpha virt. eigenvalues -- 1.74560 1.97105 1.97105 2.61974 2.78408 Alpha virt. eigenvalues -- 2.78408 3.20636 3.23996 3.23996 3.35527 Alpha virt. eigenvalues -- 3.35527 3.38021 3.74204 3.88246 3.88246 Alpha virt. eigenvalues -- 4.72303 4.72303 4.76450 5.02563 5.02563 Alpha virt. eigenvalues -- 5.55650 24.01700 35.69687 Condensed to atoms (all electrons): 1 2 3 1 N 6.239800 0.490566 0.358752 2 C 0.490566 5.704836 -0.010764 3 H 0.358752 -0.010764 0.378255 Mulliken charges: 1 1 N -0.089118 2 C -0.184639 3 H 0.273757 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.184639 2 C -0.184639 Electronic spatial extent (au): = 49.3587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.0929 Tot= 3.0929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1824 YY= -12.1824 ZZ= -10.4513 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5770 YY= -0.5770 ZZ= 1.1541 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.6419 XYY= 0.0000 XXY= 0.0000 XXZ= 1.5760 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.5760 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.3772 YYYY= -13.3772 ZZZZ= -43.1254 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4591 XXZZ= -10.1895 YYZZ= -10.1895 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.426110279783D+01 E-N=-2.664371992169D+02 KE= 9.308795749205D+01 Symmetry A1 KE= 8.703622616617D+01 Symmetry A2 KE=-3.369968737228D-51 Symmetry B1 KE= 3.025865662941D+00 Symmetry B2 KE= 3.025865662941D+00 B after Tr= 0.000000 0.000000 0.030566 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N C,1,B1 H,1,B2,2,A1 Variables: B1=1.1645195 B2=0.99897637 A1=179.99999829 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H1N1\ESSELMAN\05-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CHN hydrogen isocyanide\\0,1\ N,0.,0.,-0.0289010418\C,0.,0.,1.1356184548\H,0.,0.,-1.0278774131\\Vers ion=ES64L-G16RevC.01\State=1-SG\HF=-93.433289\RMSD=2.743e-09\RMSF=2.28 2e-05\Dipole=0.,0.,-1.2168249\Quadrupole=-0.4290155,-0.4290155,0.85803 09,0.,0.,0.\PG=C*V [C*(C1N1H1)]\\@ The archive entry for this job was punched. I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 1 minutes 11.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 09:53:14 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385421/Gau-15089.chk" ----------------------- CHN hydrogen isocyanide ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.,0.,-0.0289010418 C,0,0.,0.,1.1356184548 H,0,0.,0.,-1.0278774131 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1645 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.999 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 -0.028901 2 6 0 0.000000 0.000000 1.135618 3 1 0 0.000000 0.000000 -1.027877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.164519 0.000000 3 H 0.998976 2.163496 0.000000 Stoichiometry CHN Framework group C*V[C*(CNH)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.427724 2 6 0 0.000000 0.000000 -0.736795 3 1 0 0.000000 0.000000 1.426701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 45.7207667 45.7207667 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 92 primitive gaussians, 64 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.2611027978 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.22D-04 NBF= 30 4 13 13 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 13 13 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385421/Gau-15089.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=15907325. 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) = -93.4332890256 A.U. after 1 cycles NFock= 1 Conv=0.57D-09 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 60 NOA= 7 NOB= 7 NVA= 53 NVB= 53 **** Warning!!: The largest alpha MO coefficient is 0.11430441D+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=15854175. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 3.09D-15 8.33D-09 XBig12= 2.15D+01 2.74D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.09D-15 8.33D-09 XBig12= 1.25D+01 1.51D+00. 9 vectors produced by pass 2 Test12= 3.09D-15 8.33D-09 XBig12= 2.57D-01 2.48D-01. 9 vectors produced by pass 3 Test12= 3.09D-15 8.33D-09 XBig12= 5.53D-04 9.60D-03. 9 vectors produced by pass 4 Test12= 3.09D-15 8.33D-09 XBig12= 1.19D-06 2.93D-04. 7 vectors produced by pass 5 Test12= 3.09D-15 8.33D-09 XBig12= 1.11D-09 1.14D-05. 4 vectors produced by pass 6 Test12= 3.09D-15 8.33D-09 XBig12= 2.64D-12 6.01D-07. 1 vectors produced by pass 7 Test12= 3.09D-15 8.33D-09 XBig12= 3.28D-15 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 57 with 9 vectors. Isotropic polarizability for W= 0.000000 16.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.36295 -10.23115 -0.96302 -0.67967 -0.39124 Alpha occ. eigenvalues -- -0.39124 -0.33005 Alpha virt. eigenvalues -- -0.00177 -0.00177 -0.00015 0.05356 0.07161 Alpha virt. eigenvalues -- 0.07161 0.08751 0.15867 0.15867 0.19086 Alpha virt. eigenvalues -- 0.21971 0.39158 0.47473 0.54405 0.54405 Alpha virt. eigenvalues -- 0.64229 0.64229 0.69829 0.73847 0.73847 Alpha virt. eigenvalues -- 0.85846 0.85846 0.87574 0.90088 1.10858 Alpha virt. eigenvalues -- 1.11300 1.11300 1.37415 1.37590 1.37590 Alpha virt. eigenvalues -- 1.74560 1.97105 1.97105 2.61974 2.78408 Alpha virt. eigenvalues -- 2.78408 3.20636 3.23996 3.23996 3.35527 Alpha virt. eigenvalues -- 3.35527 3.38021 3.74204 3.88246 3.88246 Alpha virt. eigenvalues -- 4.72303 4.72303 4.76450 5.02563 5.02563 Alpha virt. eigenvalues -- 5.55650 24.01700 35.69687 Condensed to atoms (all electrons): 1 2 3 1 N 6.239800 0.490566 0.358752 2 C 0.490566 5.704836 -0.010764 3 H 0.358752 -0.010764 0.378255 Mulliken charges: 1 1 N -0.089118 2 C -0.184638 3 H 0.273757 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.184638 2 C -0.184638 APT charges: 1 1 N -0.575772 2 C 0.149327 3 H 0.426444 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.149327 2 C 0.149327 Electronic spatial extent (au): = 49.3587 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.0929 Tot= 3.0929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1824 YY= -12.1824 ZZ= -10.4513 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5770 YY= -0.5770 ZZ= 1.1541 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.6419 XYY= 0.0000 XXY= 0.0000 XXZ= 1.5760 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.5760 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.3772 YYYY= -13.3772 ZZZZ= -43.1254 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4591 XXZZ= -10.1895 YYZZ= -10.1895 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.426110279783D+01 E-N=-2.664371991525D+02 KE= 9.308795748537D+01 Symmetry A1 KE= 8.703622614690D+01 Symmetry A2 KE= 1.119322611927D-51 Symmetry B1 KE= 3.025865669237D+00 Symmetry B2 KE= 3.025865669237D+00 Exact polarizability: 13.748 0.000 13.748 0.000 0.000 23.246 Approx polarizability: 18.332 -0.000 18.332 -0.000 -0.000 37.314 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.2084 -7.2084 0.0011 0.0011 0.0015 419.6128 Low frequencies --- 419.6128 2099.0768 3802.8595 Diagonal vibrational polarizability: 22.5522289 22.5522289 0.9221122 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 PI PI SG Frequencies -- 419.6127 419.6127 2099.0768 Red. masses -- 1.2907 1.2907 7.0110 Frc consts -- 0.1339 0.1339 18.2007 IR Inten -- 147.5549 147.5549 70.1866 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.13 -0.00 -0.13 -0.00 -0.00 -0.00 -0.00 -0.44 2 6 -0.00 0.07 -0.00 0.07 -0.00 -0.00 -0.00 -0.00 0.57 3 1 -0.00 0.99 -0.00 0.99 -0.00 -0.00 -0.00 -0.00 -0.70 4 SG Frequencies -- 3802.8595 Red. masses -- 1.1195 Frc consts -- 9.5385 IR Inten -- 265.1656 Atom AN X Y Z 1 7 -0.00 -0.00 -0.09 2 6 -0.00 -0.00 0.02 3 1 -0.00 -0.00 1.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 27.01090 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 39.473118 39.473118 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.19425 Rotational constant (GHZ): 45.720767 Zero-point vibrational energy 40321.1 (Joules/Mol) 9.63697 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 603.73 603.73 3020.10 5471.47 (Kelvin) Zero-point correction= 0.015357 (Hartree/Particle) Thermal correction to Energy= 0.018300 Thermal correction to Enthalpy= 0.019244 Thermal correction to Gibbs Free Energy= -0.004205 Sum of electronic and zero-point Energies= -93.417932 Sum of electronic and thermal Energies= -93.414989 Sum of electronic and thermal Enthalpies= -93.414045 Sum of electronic and thermal Free Energies= -93.437494 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.483 7.831 49.352 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.816 Rotational 0.592 1.987 11.748 Vibrational 10.002 2.863 1.787 Vibration 1 0.782 1.428 0.893 Vibration 2 0.782 1.428 0.893 Q Log10(Q) Ln(Q) Total Bot 0.858898D+02 1.933942 4.453066 Total V=0 0.995162D+09 8.997894 20.718416 Vib (Bot) 0.114559D-06 -6.940969 -15.982172 Vib (Bot) 1 0.418579D+00 -0.378223 -0.870890 Vib (Bot) 2 0.418579D+00 -0.378223 -0.870890 Vib (V=0) 0.132734D+01 0.122983 0.283178 Vib (V=0) 1 0.115208D+01 0.061483 0.141569 Vib (V=0) 2 0.115208D+01 0.061483 0.141569 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.551776D+07 6.741762 15.523482 Rotational 0.135878D+03 2.133149 4.911756 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000000 -0.000000000 -0.000053268 2 6 -0.000000000 -0.000000000 0.000041286 3 1 -0.000000000 -0.000000000 0.000011982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053268 RMS 0.000022817 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041286 RMS 0.000021495 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 1.13555 R2 -0.01516 0.50406 A1 0.00000 0.00000 0.01825 A2 0.00000 0.00000 -0.00000 0.01825 ITU= 0 Eigenvalues --- 0.01825 0.01825 0.50369 1.13591 Angle between quadratic step and forces= 16.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20062 0.00004 0.00000 0.00004 0.00004 2.20066 R2 1.88779 -0.00001 0.00000 -0.00002 -0.00002 1.88777 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 0.000041 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-8.802079D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1645 -DE/DX = 0.0 ! ! R2 R(1,3) 0.999 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.121682D+01 0.309286D+01 0.103167D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.121682D+01 -0.309286D+01 -0.103167D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.169143D+02 0.250644D+01 0.278879D+01 aniso 0.949822D+01 0.140749D+01 0.156604D+01 xx 0.137482D+02 0.203728D+01 0.226678D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.137482D+02 0.203728D+01 0.226678D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.232464D+02 0.344477D+01 0.383282D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.00000000 0.00000000 0.05461505 6 0.00000000 0.00000000 -2.14600786 1 0.00000000 0.00000000 1.94240680 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.121682D+01 0.309286D+01 0.103167D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.121682D+01 0.309286D+01 0.103167D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.169143D+02 0.250644D+01 0.278879D+01 aniso 0.949822D+01 0.140749D+01 0.156604D+01 xx 0.137482D+02 0.203728D+01 0.226678D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.137482D+02 0.203728D+01 0.226678D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.232464D+02 0.344477D+01 0.383282D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H1N1\ESSELMAN\05-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\CHN hydrogen isocyanide\\0,1\N,0.,0.,-0.0289010418\C,0.,0 .,1.1356184548\H,0.,0.,-1.0278774131\\Version=ES64L-G16RevC.01\State=1 -SG\HF=-93.433289\RMSD=5.695e-10\RMSF=2.282e-05\ZeroPoint=0.0153575\Th ermal=0.0182999\ETot=-93.4149892\HTot=-93.414045\GTot=-93.4374935\Dipo le=0.,0.,-1.2168247\DipoleDeriv=-0.2422969,0.,0.,0.,-0.2422969,0.,0.,0 .,-1.2427215,-0.1857478,0.,0.,0.,-0.1857478,0.,0.,0.,0.8194779,0.42804 47,0.,0.,0.,0.4280447,0.,0.,0.,0.4232435\Polar=13.7482258,0.,13.748225 8,0.,0.,23.2464458\Quadrupole=-0.4290154,-0.4290154,0.8580308,0.,0.,0. \PG=C*V [C*(C1N1H1)]\NImag=0\\0.01766299,0.,0.01766299,0.,0.,1.6699263 6,-0.00814211,0.,0.,0.00374862,0.,-0.00814211,0.,0.,0.00374862,0.,0.,- 1.15070964,0.,0.,1.13554941,-0.00952088,0.,0.,0.00439349,0.,0.,0.00512 739,0.,-0.00952088,0.,0.,0.00439349,0.,0.,0.00512739,0.,0.,-0.51921672 ,0.,0.,0.01516023,0.,0.,0.50405650\\0.,0.,0.00005327,0.,0.,-0.00004129 ,0.,0.,-0.00001198\\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 09:53:17 2026.