Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379272/Gau-18099.inp" -scrdir="/scratch/webmo-13362/379272/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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 1.1571 B2 1.0703 A1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1571 estimate D2E/DX2 ! ! R2 R(1,3) 1.0703 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 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 1.157096 3 1 0 0.000000 0.000000 -1.070297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.157096 0.000000 3 H 1.070297 2.227393 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 0.419449 2 6 0 0.000000 0.000000 -0.737648 3 1 0 0.000000 0.000000 1.489746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 45.3290863 45.3290863 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0943585044 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 32 RedAO= T EigKep= 1.05D-02 NBF= 18 2 6 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (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=1024120. 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) = -93.3913824884 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.37957 -10.22624 -0.94287 -0.64466 -0.37251 Alpha occ. eigenvalues -- -0.37251 -0.30702 Alpha virt. eigenvalues -- 0.03641 0.03641 0.03818 0.34796 0.51052 Alpha virt. eigenvalues -- 0.55234 0.55234 0.63505 0.73215 0.73215 Alpha virt. eigenvalues -- 0.89179 1.16256 1.37917 1.50839 1.50839 Alpha virt. eigenvalues -- 1.52922 1.52922 1.94817 1.94817 2.39485 Alpha virt. eigenvalues -- 2.54580 2.54580 3.04245 3.79578 3.99893 Condensed to atoms (all electrons): 1 2 3 1 N 6.488111 0.648035 0.274121 2 C 0.648035 5.332273 -0.016928 3 H 0.274121 -0.016928 0.369158 Mulliken charges: 1 1 N -0.410268 2 C 0.036619 3 H 0.373649 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.036619 2 C 0.036619 Electronic spatial extent (au): = 48.3256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.1209 Tot= 3.1209 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5460 YY= -11.5460 ZZ= -9.6510 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6316 YY= -0.6316 ZZ= 1.2633 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.7961 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1202 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1202 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.4091 YYYY= -10.4091 ZZZZ= -37.6992 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4697 XXZZ= -8.9536 YYZZ= -8.9536 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.409435850436D+01 E-N=-2.656828883320D+02 KE= 9.252868469046D+01 Symmetry A1 KE= 8.654177669858D+01 Symmetry A2 KE= 1.843618205381D-52 Symmetry B1 KE= 2.993453995938D+00 Symmetry B2 KE= 2.993453995938D+00 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.102143536 2 6 0.000000000 0.000000000 0.047636570 3 1 0.000000000 0.000000000 0.054506966 ------------------------------------------------------------------- Cartesian Forces: Max 0.102143536 RMS 0.041731355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054506966 RMS 0.036194793 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 1.29713 R2 0.00000 0.37193 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.37193 1.29713 RFO step: Lambda=-9.52537616D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05250118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.94D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18659 0.04764 0.00000 0.03646 0.03646 2.22305 R2 2.02257 -0.05451 0.00000 -0.14289 -0.14289 1.87967 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 0.054507 0.000450 NO RMS Force 0.036195 0.000300 NO Maximum Displacement 0.083110 0.001800 NO RMS Displacement 0.052501 0.001200 NO Predicted change in Energy=-4.866267D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.031636 2 6 0 0.000000 0.000000 1.144752 3 1 0 0.000000 0.000000 -1.026317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.176388 0.000000 3 H 0.994681 2.171069 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 0.433118 2 6 0 0.000000 0.000000 -0.743270 3 1 0 0.000000 0.000000 1.427799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.9758903 44.9758903 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0794416515 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 32 RedAO= T EigKep= 1.12D-02 NBF= 18 2 6 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/379272/Gau-18100.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) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1024120. 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) = -93.3960827166 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0091 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.005299049 2 6 0.000000000 0.000000000 0.000410050 3 1 0.000000000 0.000000000 -0.005709100 ------------------------------------------------------------------- Cartesian Forces: Max 0.005709100 RMS 0.002600040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005709100 RMS 0.002861903 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= -4.70D-03 DEPred=-4.87D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.4241D-01 Trust test= 9.66D-01 RLast= 1.47D-01 DXMaxT set to 4.42D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.27313 R2 -0.00568 0.41995 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 0.41992 1.27317 RFO step: Lambda=-1.29794735D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.06524. Iteration 1 RMS(Cart)= 0.00485481 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 2.22305 0.00041 -0.00238 0.00292 0.00054 2.22359 R2 1.87967 0.00571 0.00932 0.00229 0.01161 1.89129 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 0.005709 0.000450 NO RMS Force 0.002862 0.000300 NO Maximum Displacement 0.007922 0.001800 NO RMS Displacement 0.004855 0.001200 NO Predicted change in Energy=-3.805209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.029683 2 6 0 0.000000 0.000000 1.146991 3 1 0 0.000000 0.000000 -1.030509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.176675 0.000000 3 H 1.000826 2.177500 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 0.432802 2 6 0 0.000000 0.000000 -0.743873 3 1 0 0.000000 0.000000 1.433627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.8835322 44.8835322 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0476581559 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 32 RedAO= T EigKep= 1.12D-02 NBF= 18 2 6 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/379272/Gau-18100.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) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=1024120. 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) = -93.3961139611 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.000293498 2 6 0.000000000 0.000000000 -0.000012750 3 1 0.000000000 0.000000000 0.000306247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306247 RMS 0.000141457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000306247 RMS 0.000153256 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= -3.12D-05 DEPred=-3.81D-05 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 7.4405D-01 3.4873D-02 Trust test= 8.21D-01 RLast= 1.16D-02 DXMaxT set to 4.42D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.27046 R2 -0.02282 0.51910 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 0.51841 1.27115 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05182. Iteration 1 RMS(Cart)= 0.00025024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 2.22359 -0.00001 -0.00003 0.00001 -0.00002 2.22357 R2 1.89129 -0.00031 -0.00060 0.00000 -0.00060 1.89068 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 0.000306 0.000450 YES RMS Force 0.000153 0.000300 YES Maximum Displacement 0.000408 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-9.057453D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1767 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0008 -DE/DX = -0.0003 ! ! 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 -0.029683 2 6 0 0.000000 0.000000 1.146991 3 1 0 0.000000 0.000000 -1.030509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.176675 0.000000 3 H 1.000826 2.177500 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 0.432802 2 6 0 0.000000 0.000000 -0.743873 3 1 0 0.000000 0.000000 1.433627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.8835322 44.8835322 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.37784 -10.23516 -0.94189 -0.66430 -0.37047 Alpha occ. eigenvalues -- -0.37047 -0.31238 Alpha virt. eigenvalues -- 0.02645 0.02645 0.06556 0.34855 0.50320 Alpha virt. eigenvalues -- 0.55260 0.55260 0.63549 0.72913 0.72913 Alpha virt. eigenvalues -- 0.90889 1.15793 1.41661 1.50856 1.50856 Alpha virt. eigenvalues -- 1.51184 1.51184 1.93401 1.93401 2.36730 Alpha virt. eigenvalues -- 2.51783 2.51783 3.04937 3.85328 3.99356 Condensed to atoms (all electrons): 1 2 3 1 N 6.504909 0.626728 0.288442 2 C 0.626728 5.338200 -0.021085 3 H 0.288442 -0.021085 0.368719 Mulliken charges: 1 1 N -0.420079 2 C 0.056156 3 H 0.363923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.056156 2 C 0.056156 Electronic spatial extent (au): = 48.3960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.9343 Tot= 2.9343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5291 YY= -11.5291 ZZ= -9.9191 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5367 YY= -0.5367 ZZ= 1.0734 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.1353 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1534 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1534 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.4137 YYYY= -10.4137 ZZZZ= -39.0146 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4712 XXZZ= -8.8887 YYZZ= -8.8887 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.404765815589D+01 E-N=-2.655545992222D+02 KE= 9.254306039958D+01 Symmetry A1 KE= 8.658008960907D+01 Symmetry A2 KE=-2.917293757510D-51 Symmetry B1 KE= 2.981485395257D+00 Symmetry B2 KE= 2.981485395257D+00 B after Tr= 0.000000 0.000000 0.030860 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=1.17667461 B2=1.00082568 A1=179.99999829 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C1H1N1\BESSELMAN\27-May-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CHN hydrogen isocyan ide\\0,1\N,0.,0.,-0.0296833101\C,0.,0.,1.1469913031\H,0.,0.,-1.0305089 93\\Version=EM64L-G09RevD.01\State=1-SG\HF=-93.396114\RMSD=1.156e-09\R MSF=1.415e-04\Dipole=0.,0.,-1.1544493\Quadrupole=-0.3990105,-0.3990105 ,0.798021,0.,0.,0.\PG=C*V [C*(C1N1H1)]\\@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 0 minutes 40.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon May 27 05:54:51 2019. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/379272/Gau-18100.chk" ----------------------- CHN hydrogen isocyanide ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.0296833101 C,0,0.,0.,1.1469913031 H,0,0.,0.,-1.030508993 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1767 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0008 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 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 -0.029683 2 6 0 0.000000 0.000000 1.146991 3 1 0 0.000000 0.000000 -1.030509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.176675 0.000000 3 H 1.000826 2.177500 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 0.432802 2 6 0 0.000000 0.000000 -0.743873 3 1 0 0.000000 0.000000 1.433627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.8835322 44.8835322 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0476581559 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 32 RedAO= T EigKep= 1.12D-02 NBF= 18 2 6 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/379272/Gau-18100.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) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1024120. 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) = -93.3961139611 A.U. after 1 cycles NFock= 1 Conv=0.18D-09 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 32 NOA= 7 NOB= 7 NVA= 25 NVB= 25 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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=1001383. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 1.46D-15 8.33D-09 XBig12= 1.99D+01 2.73D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.46D-15 8.33D-09 XBig12= 6.63D+00 1.41D+00. 9 vectors produced by pass 2 Test12= 1.46D-15 8.33D-09 XBig12= 8.39D-02 1.46D-01. 9 vectors produced by pass 3 Test12= 1.46D-15 8.33D-09 XBig12= 6.56D-05 2.72D-03. 9 vectors produced by pass 4 Test12= 1.46D-15 8.33D-09 XBig12= 6.13D-08 7.88D-05. 5 vectors produced by pass 5 Test12= 1.46D-15 8.33D-09 XBig12= 3.60D-11 2.47D-06. 1 vectors produced by pass 6 Test12= 1.46D-15 8.33D-09 XBig12= 2.33D-14 5.68D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 51 with 9 vectors. Isotropic polarizability for W= 0.000000 12.60 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) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.37784 -10.23516 -0.94189 -0.66430 -0.37047 Alpha occ. eigenvalues -- -0.37047 -0.31238 Alpha virt. eigenvalues -- 0.02645 0.02645 0.06556 0.34855 0.50320 Alpha virt. eigenvalues -- 0.55260 0.55260 0.63549 0.72913 0.72913 Alpha virt. eigenvalues -- 0.90889 1.15793 1.41661 1.50856 1.50856 Alpha virt. eigenvalues -- 1.51184 1.51184 1.93401 1.93401 2.36730 Alpha virt. eigenvalues -- 2.51783 2.51783 3.04937 3.85328 3.99356 Condensed to atoms (all electrons): 1 2 3 1 N 6.504909 0.626728 0.288442 2 C 0.626728 5.338200 -0.021085 3 H 0.288442 -0.021085 0.368719 Mulliken charges: 1 1 N -0.420079 2 C 0.056156 3 H 0.363923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.056156 2 C 0.056156 APT charges: 1 1 N -0.549742 2 C 0.138892 3 H 0.410849 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.138892 2 C 0.138892 Electronic spatial extent (au): = 48.3960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.9343 Tot= 2.9343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5291 YY= -11.5291 ZZ= -9.9191 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5367 YY= -0.5367 ZZ= 1.0734 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.1353 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1534 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1534 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.4137 YYYY= -10.4137 ZZZZ= -39.0146 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4712 XXZZ= -8.8887 YYZZ= -8.8887 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.404765815589D+01 E-N=-2.655545992666D+02 KE= 9.254306042018D+01 Symmetry A1 KE= 8.658008961721D+01 Symmetry A2 KE=-1.084111256952D-50 Symmetry B1 KE= 2.981485401483D+00 Symmetry B2 KE= 2.981485401483D+00 Exact polarizability: 8.877 0.000 8.877 0.000 0.000 20.059 Approx polarizability: 12.171 0.000 12.171 0.000 0.000 35.417 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -0.0017 -0.0017 -0.0005 20.1993 20.1993 466.3527 Low frequencies --- 466.3527 2111.7266 3821.6100 Diagonal vibrational polarizability: 19.3088830 19.3088830 0.6948253 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 -- 466.3483 466.3483 2111.7266 Red. masses -- 1.2880 1.2880 6.9560 Frc consts -- 0.1650 0.1650 18.2761 IR Inten -- 156.0432 156.0432 53.7378 Atom AN X Y Z X Y Z X Y Z 1 7 0.13 0.00 0.00 0.00 0.13 0.00 0.00 0.00 0.43 2 6 -0.07 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 -0.56 3 1 -0.99 -0.02 0.00 0.02 -0.99 0.00 0.00 0.00 0.70 4 SG Frequencies -- 3821.6100 Red. masses -- 1.1209 Frc consts -- 9.6450 IR Inten -- 201.0879 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 40.209429 40.209429 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) 2.15407 Rotational constant (GHZ): 44.883532 Zero-point vibrational energy 41068.0 (Joules/Mol) 9.81549 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 670.97 670.97 3038.30 5498.44 (Kelvin) Zero-point correction= 0.015642 (Hartree/Particle) Thermal correction to Energy= 0.018503 Thermal correction to Enthalpy= 0.019447 Thermal correction to Gibbs Free Energy= -0.003880 Sum of electronic and zero-point Energies= -93.380472 Sum of electronic and thermal Energies= -93.377611 Sum of electronic and thermal Enthalpies= -93.376667 Sum of electronic and thermal Free Energies= -93.399994 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.611 7.625 49.098 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.816 Rotational 0.592 1.987 11.785 Vibrational 10.130 2.657 1.497 Vibration 1 0.824 1.325 0.748 Vibration 2 0.824 1.325 0.748 Q Log10(Q) Ln(Q) Total Bot 0.609338D+02 1.784858 4.109788 Total V=0 0.954227D+09 8.979652 20.676412 Vib (Bot) 0.797845D-07 -7.098081 -16.343936 Vib (Bot) 1 0.362802D+00 -0.440330 -1.013898 Vib (Bot) 2 0.362802D+00 -0.440330 -1.013898 Vib (V=0) 0.124943D+01 0.096712 0.222688 Vib (V=0) 1 0.111776D+01 0.048348 0.111325 Vib (V=0) 2 0.111776D+01 0.048348 0.111325 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.551777D+07 6.741764 15.523485 Rotational 0.138413D+03 2.141176 4.930239 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000293500 2 6 0.000000000 0.000000000 -0.000012747 3 1 0.000000000 0.000000000 0.000306246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306246 RMS 0.000141457 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000306246 RMS 0.000153256 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 1.15042 R2 -0.01728 0.50859 A1 0.00000 0.00000 0.02234 A2 0.00000 0.00000 0.00000 0.02234 ITU= 0 Eigenvalues --- 0.02234 0.02234 0.50812 1.15088 Angle between quadratic step and forces= 0.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.33D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22359 -0.00001 0.00000 -0.00002 -0.00002 2.22357 R2 1.89129 -0.00031 0.00000 -0.00060 -0.00060 1.89068 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 0.000306 0.000450 YES RMS Force 0.000153 0.000300 YES Maximum Displacement 0.000409 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-9.243602D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1767 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0008 -DE/DX = -0.0003 ! ! 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 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C1H1N1\BESSELMAN\27-May-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\CHN hydrogen isocyanide\\0,1\N,0.,0.,-0.0296833101\C,0.,0.,1.14699 13031\H,0.,0.,-1.030508993\\Version=EM64L-G09RevD.01\State=1-SG\HF=-93 .396114\RMSD=1.824e-10\RMSF=1.415e-04\ZeroPoint=0.015642\Thermal=0.018 5032\Dipole=0.,0.,-1.1544493\DipoleDeriv=-0.2812858,0.,0.,0.,-0.281285 8,0.,0.,0.,-1.0866531,-0.1512705,0.,0.,0.,-0.1512705,0.,0.,0.,0.719218 3,0.4325563,0.,0.,0.,0.4325563,0.,0.,0.,0.3674348\Polar=8.8772319,0.,8 .8772319,0.,0.,20.058757\PG=C*V [C*(C1N1H1)]\NImag=0\\0.02155700,0.,0. 02155700,0.,0.,1.69357480,-0.00986680,0.,0.,0.00455307,0.,-0.00986680, 0.,0.,0.00455307,0.,0.,-1.16770181,0.,0.,1.15041860,-0.01169020,0.,0., 0.00531373,0.,0.,0.00637647,0.,-0.01169020,0.,0.,0.00531373,0.,0.,0.00 637647,0.,0.,-0.52587299,0.,0.,0.01728321,0.,0.,0.50858978\\0.,0.,0.00 029350,0.,0.,0.00001275,0.,0.,-0.00030625\\\@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 0 minutes 24.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon May 27 05:54:54 2019.