Entering Gaussian System, Link 0=g16 Initial command: /apps/gaussian/g16/C.01/g16/l1.exe "/local/jobs/772757/Gau-2606380.inp" -scrdir="/local/jobs/772757/" Default is to use a total of 12 processors: 12 via shared-memory 1 via Linda Entering Link 1 = /apps/gaussian/g16/C.01/g16/l1.exe PID= 2606383. 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 31-Jul-2023 ****************************************** %mem=48GB ---------------------------------------------------------------------- # opt=(calcfc,maxcycles=50,maxstep=10) freq=noraman PM6 scrf=(iefpcm,s olvent=water) geom=connectivity ---------------------------------------------------------------------- 1/6=50,8=10,10=4,18=20,19=15,26=6,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,25=1,41=3900000,70=2201,71=2,72=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,53=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/6=50,8=10,10=4,18=20,19=15,26=6/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,25=1,41=3900000,70=2205,71=1,72=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5,53=1/2; 7//1,2,3,16; 1/6=50,8=10,18=20,19=15,26=6/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.2527 -0.68035 0. H -0.89605 -1.68916 0. H -0.89603 -0.17595 -0.87365 H -2.3227 -0.68033 0. N -0.76269 0.01261 1.20025 H 0.23731 0.01102 1.20116 H -1.09452 0.95595 1.19934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.47 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4713 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.4712 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 109.4712 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 109.4713 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 59.8889 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 179.8889 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) -60.1111 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,7) 59.8889 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) 179.8889 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,7) -60.1111 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252700 -0.680346 0.000000 2 1 0 -0.896045 -1.689156 0.000000 3 1 0 -0.896027 -0.175947 -0.873652 4 1 0 -2.322700 -0.680332 0.000000 5 7 0 -0.762691 0.012613 1.200250 6 1 0 0.237307 0.011017 1.201165 7 1 0 -1.094520 0.955952 1.199337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 N 1.470000 2.086720 2.086720 2.086720 0.000000 6 H 2.034920 2.370205 2.371553 2.911081 1.000000 7 H 2.034920 2.911081 2.370206 2.371552 1.000000 6 7 6 H 0.000000 7 H 1.632993 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714380 -0.000000 0.013903 2 1 0 -1.116110 0.874628 -0.453578 3 1 0 -0.975997 -0.001956 1.051425 4 1 0 -1.116425 -0.872672 -0.456951 5 7 0 0.749291 -0.000000 -0.122363 6 1 0 1.124887 0.816497 0.316113 7 1 0 1.124887 -0.816497 0.316113 --------------------------------------------------------------------- Rotational constants (GHZ): 105.6488095 23.0712511 22.0823967 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A symmetry. There are 13 symmetry adapted basis functions of A symmetry. 13 basis functions, 78 primitive gaussians, 13 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 35.9675233912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.714380 -0.000000 0.013903 2 H 2 1.4430 1.100 -1.116110 0.874628 -0.453578 3 H 3 1.4430 1.100 -0.975997 -0.001956 1.051425 4 H 4 1.4430 1.100 -1.116425 -0.872672 -0.456951 5 N 5 1.8300 1.100 0.749291 -0.000000 -0.122363 6 H 6 1.4430 1.100 1.124887 0.816497 0.316113 7 H 7 1.4430 1.100 1.124887 -0.816497 0.316113 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 13 RedAO= F EigKep= 0.00D+00 NBF= 13 NBsUse= 13 1.00D-04 EigRej= 0.00D+00 NBFU= 13 Simple Huckel Guess. Keep J ints in memory in canonical form, NReq=1523271. Overlap will be assumed to be unity. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 1287075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 564 279. Iteration 1 A^-1*A deviation from unit magnitude is 2.22D-15 for 125. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 550 30. Error on total polarization charges = 0.00000 SCF Done: E(RPM6) = -0.600331312393E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 13 NBasis= 13 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 13 NOA= 7 NOB= 7 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=2507927. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 24. LinEq1: Iter= 0 NonCon= 21 RMS=3.87D-02 Max=1.66D-01 NDo= 21 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D-03 Max=1.25D-02 NDo= 24 LinEq1: Iter= 2 NonCon= 21 RMS=3.94D-04 Max=1.56D-03 NDo= 24 LinEq1: Iter= 3 NonCon= 21 RMS=5.60D-05 Max=1.72D-04 NDo= 24 LinEq1: Iter= 4 NonCon= 21 RMS=4.87D-06 Max=1.36D-05 NDo= 24 LinEq1: Iter= 5 NonCon= 21 RMS=5.19D-07 Max=1.81D-06 NDo= 24 LinEq1: Iter= 6 NonCon= 16 RMS=6.22D-08 Max=2.48D-07 NDo= 24 LinEq1: Iter= 7 NonCon= 0 RMS=5.28D-09 Max=1.56D-08 NDo= 16 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15661 -0.87995 -0.64020 -0.57024 -0.52956 Alpha occ. eigenvalues -- -0.47932 -0.35408 Alpha virt. eigenvalues -- 0.12641 0.20521 0.20740 0.22379 0.24193 Alpha virt. eigenvalues -- 0.26182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.335374 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.868498 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847015 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 5.529802 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.786144 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 N 0.000000 6 H 0.000000 7 H 0.786144 Mulliken charges: 1 1 C -0.335374 2 H 0.152978 3 H 0.131502 4 H 0.152985 5 N -0.529802 6 H 0.213856 7 H 0.213856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.102090 5 N -0.102090 APT charges: 1 1 C -0.335374 2 H 0.152978 3 H 0.131502 4 H 0.152985 5 N -0.529802 6 H 0.213856 7 H 0.213856 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.102090 5 N -0.102090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7206 Y= 0.0002 Z= 2.0482 Tot= 2.1713 N-N= 3.596752339122D+01 E-N=-4.089636597440D+01 KE=-2.187689166038D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 8.483 0.000 7.770 0.708 -0.000 5.179 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 6 0.004083487 0.005755555 -0.000551883 2 1 0.003759913 -0.017844437 -0.002146029 3 1 0.002070588 0.002926203 -0.022867194 4 1 -0.018076263 -0.002391231 -0.002136114 5 7 -0.003379586 -0.004722918 0.025625757 6 1 0.010367705 0.004880096 0.001042004 7 1 0.001174157 0.011396732 0.001033459 ------------------------------------------------------------------- Cartesian Forces: Max 0.025625757 RMS 0.010270607 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030824130 RMS 0.011176470 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00083 0.03897 0.04760 0.04783 0.12615 Eigenvalues --- 0.14247 0.14546 0.17072 0.19136 0.27907 Eigenvalues --- 0.28101 0.29750 0.29794 0.30999 0.54241 RFO step: Lambda=-7.29806905D-03 EMin= 8.25231613D-04 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.02577902 RMS(Int)= 0.00039773 Iteration 2 RMS(Cart)= 0.00032856 RMS(Int)= 0.00013669 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01806 0.00000 0.03505 0.03505 2.05706 R2 2.02201 0.02078 0.00000 0.03456 0.03456 2.05657 R3 2.02201 0.01806 0.00000 0.03506 0.03506 2.05706 R4 2.77790 0.03082 0.00000 0.02317 0.02317 2.80107 R5 1.88973 0.01033 0.00000 0.02211 0.02211 1.91183 R6 1.88973 0.01033 0.00000 0.02210 0.02210 1.91183 A1 1.91063 -0.00627 0.00000 -0.01660 -0.01689 1.89375 A2 1.91063 -0.00406 0.00000 -0.01816 -0.01819 1.89245 A3 1.91063 0.00113 0.00000 0.00115 0.00098 1.91161 A4 1.91063 -0.00626 0.00000 -0.01659 -0.01687 1.89376 A5 1.91063 0.01435 0.00000 0.04914 0.04885 1.95949 A6 1.91063 0.00111 0.00000 0.00106 0.00089 1.91153 A7 1.91063 0.00384 0.00000 -0.00122 -0.00130 1.90933 A8 1.91063 0.00384 0.00000 -0.00122 -0.00130 1.90934 A9 1.91063 -0.00510 0.00000 -0.03863 -0.03880 1.87184 D1 1.04526 0.00258 0.00000 0.03500 0.03505 1.08031 D2 3.13965 0.00103 0.00000 -0.01380 -0.01366 3.12600 D3 -1.04914 0.00077 0.00000 0.02454 0.02449 -1.02465 D4 1.04526 -0.00077 0.00000 -0.02427 -0.02422 1.02104 D5 3.13965 -0.00102 0.00000 0.01412 0.01397 -3.12956 D6 -1.04914 -0.00257 0.00000 -0.03469 -0.03474 -1.08387 Item Value Threshold Converged? Maximum Force 0.030824 0.000450 NO RMS Force 0.011176 0.000300 NO Maximum Displacement 0.071567 0.001800 NO RMS Displacement 0.025775 0.001200 NO Predicted change in Energy=-3.171569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248977 -0.675107 -0.002053 2 1 0 -0.895538 -1.704666 -0.006964 3 1 0 -0.903858 -0.187117 -0.911523 4 1 0 -2.337473 -0.684910 -0.006956 5 7 0 -0.765284 0.008953 1.220733 6 1 0 0.246248 0.027026 1.217785 7 1 0 -1.082492 0.969624 1.216078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088547 0.000000 3 H 1.088291 1.766707 0.000000 4 H 1.088551 1.766091 1.766717 0.000000 5 N 1.482263 2.112036 2.145731 2.111977 0.000000 6 H 2.053459 2.408826 2.429518 2.946601 1.011698 7 H 2.053461 2.946627 2.428301 2.410036 1.011697 6 7 6 H 0.000000 7 H 1.629124 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716932 -0.000001 0.015512 2 1 0 -1.128939 0.883954 -0.468026 3 1 0 -1.031123 -0.001808 1.057461 4 1 0 -1.129154 -0.882135 -0.471168 5 7 0 0.758531 -0.000002 -0.126303 6 1 0 1.140544 0.814565 0.336384 7 1 0 1.140547 -0.814558 0.336398 --------------------------------------------------------------------- Rotational constants (GHZ): 103.3896511 22.4998317 21.6050989 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A symmetry. There are 13 symmetry adapted basis functions of A symmetry. 13 basis functions, 78 primitive gaussians, 13 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 35.7441922553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.716932 -0.000001 0.015512 2 H 2 1.4430 1.100 -1.128939 0.883954 -0.468026 3 H 3 1.4430 1.100 -1.031123 -0.001808 1.057461 4 H 4 1.4430 1.100 -1.129154 -0.882135 -0.471168 5 N 5 1.8300 1.100 0.758531 -0.000002 -0.126303 6 H 6 1.4430 1.100 1.140544 0.814565 0.336384 7 H 7 1.4430 1.100 1.140547 -0.814558 0.336398 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 13 RedAO= F EigKep= 0.00D+00 NBF= 13 NBsUse= 13 1.00D-04 EigRej= 0.00D+00 NBFU= 13 Initial guess from the checkpoint file: "/local/jobs/772757/Gau-2606383.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.000054 0.002956 -0.000001 Ang= 0.34 deg. Keep J ints in memory in canonical form, NReq=1523271. Overlap will be assumed to be unity. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 1287075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 495 394. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 8.88D-16 for 394 345. Error on total polarization charges = 0.00000 SCF Done: E(RPM6) = -0.921518682011E-02 A.U. after 11 cycles NFock= 10 Conv=0.21D-08 -V/T= 0.9996 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.002317026 0.003267435 -0.000085577 2 1 0.001312724 -0.007383385 -0.000933807 3 1 0.000531176 0.000748833 -0.009548039 4 1 -0.007398671 -0.001215700 -0.000930472 5 7 -0.001739936 -0.002440273 0.010937887 6 1 0.004203359 0.002298060 0.000280597 7 1 0.000774322 0.004725030 0.000279411 ------------------------------------------------------------------- Cartesian Forces: Max 0.010937887 RMS 0.004347440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012695774 RMS 0.004627563 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.21D-03 DEPred=-3.17D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.6818D-01 3.5455D-01 Trust test= 1.01D+00 RLast= 1.18D-01 DXMaxT set to 1.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.03923 0.04757 0.04781 0.12529 Eigenvalues --- 0.14236 0.14487 0.17032 0.19134 0.27873 Eigenvalues --- 0.28098 0.29735 0.29794 0.30961 0.53087 RFO step: Lambda=-9.11814027D-06 EMin= 8.25230834D-04 Quartic linear search produced a step of 0.72711. Iteration 1 RMS(Cart)= 0.01896661 RMS(Int)= 0.00029923 Iteration 2 RMS(Cart)= 0.00020608 RMS(Int)= 0.00018969 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05706 0.00740 0.02548 -0.00080 0.02468 2.08174 R2 2.05657 0.00852 0.02513 -0.00158 0.02356 2.08013 R3 2.05706 0.00740 0.02549 -0.00082 0.02467 2.08173 R4 2.80107 0.01270 0.01685 -0.00091 0.01594 2.81701 R5 1.91183 0.00421 0.01607 -0.00006 0.01601 1.92784 R6 1.91183 0.00421 0.01607 -0.00006 0.01601 1.92784 A1 1.89375 -0.00278 -0.01228 -0.00017 -0.01282 1.88093 A2 1.89245 -0.00184 -0.01322 -0.00355 -0.01680 1.87564 A3 1.91161 0.00047 0.00071 0.00042 0.00090 1.91251 A4 1.89376 -0.00278 -0.01227 -0.00018 -0.01282 1.88094 A5 1.95949 0.00617 0.03552 0.00264 0.03776 1.99725 A6 1.91153 0.00046 0.00065 0.00059 0.00101 1.91254 A7 1.90933 0.00156 -0.00095 -0.00141 -0.00248 1.90686 A8 1.90934 0.00156 -0.00094 -0.00139 -0.00245 1.90688 A9 1.87184 -0.00221 -0.02821 -0.00491 -0.03339 1.83845 D1 1.08031 0.00128 0.02549 0.00764 0.03318 1.11349 D2 3.12600 0.00042 -0.00993 0.00011 -0.00962 3.11638 D3 -1.02465 0.00043 0.01781 0.00583 0.02357 -1.00108 D4 1.02104 -0.00043 -0.01761 -0.00170 -0.01923 1.00181 D5 -3.12956 -0.00041 0.01016 0.00393 0.01388 -3.11568 D6 -1.08387 -0.00127 -0.02526 -0.00361 -0.02892 -1.11279 Item Value Threshold Converged? Maximum Force 0.012696 0.000450 NO RMS Force 0.004628 0.000300 NO Maximum Displacement 0.050565 0.001800 NO RMS Displacement 0.018958 0.001200 NO Predicted change in Energy=-6.964165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245488 -0.670326 -0.003396 2 1 0 -0.897231 -1.715399 -0.012295 3 1 0 -0.909440 -0.196274 -0.938281 4 1 0 -2.346898 -0.688746 -0.012791 5 7 0 -0.767697 0.004892 1.236757 6 1 0 0.251795 0.041201 1.228599 7 1 0 -1.072419 0.978453 1.228508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101608 0.000000 3 H 1.100756 1.779140 0.000000 4 H 1.101604 1.776387 1.779141 0.000000 5 N 1.490699 2.129862 2.188915 2.129878 0.000000 6 H 2.065415 2.438386 2.469864 2.971040 1.020171 7 H 2.065433 2.971048 2.470125 2.438170 1.020169 6 7 6 H 0.000000 7 H 1.622339 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718215 -0.000001 0.017428 2 1 0 -1.138705 0.888002 -0.480747 3 1 0 -1.072179 0.000377 1.059720 4 1 0 -1.138665 -0.888385 -0.480094 5 7 0 0.765174 -0.000001 -0.130020 6 1 0 1.151299 0.811181 0.353342 7 1 0 1.151327 -0.811158 0.353357 --------------------------------------------------------------------- Rotational constants (GHZ): 101.9783210 22.1017131 21.2852741 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A symmetry. There are 13 symmetry adapted basis functions of A symmetry. 13 basis functions, 78 primitive gaussians, 13 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 35.5913675261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.718215 -0.000001 0.017428 2 H 2 1.4430 1.100 -1.138705 0.888002 -0.480747 3 H 3 1.4430 1.100 -1.072179 0.000377 1.059720 4 H 4 1.4430 1.100 -1.138665 -0.888385 -0.480094 5 N 5 1.8300 1.100 0.765174 -0.000001 -0.130020 6 H 6 1.4430 1.100 1.151299 0.811181 0.353342 7 H 7 1.4430 1.100 1.151327 -0.811158 0.353357 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 13 RedAO= F EigKep= 0.00D+00 NBF= 13 NBsUse= 13 1.00D-04 EigRej= 0.00D+00 NBFU= 13 Initial guess from the checkpoint file: "/local/jobs/772757/Gau-2606383.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000700 0.002143 -0.000014 Ang= 0.26 deg. Keep J ints in memory in canonical form, NReq=1524052. Overlap will be assumed to be unity. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 1330668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 545 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 605 185. Error on total polarization charges = 0.00000 SCF Done: E(RPM6) = -0.995217673140E-02 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 0.9995 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000154124 0.000219321 -0.000013390 2 1 -0.000038245 -0.000360276 -0.000044425 3 1 -0.000123042 -0.000172957 -0.000581098 4 1 -0.000328142 -0.000156604 -0.000045268 5 7 0.000236402 0.000330112 0.000588869 6 1 0.000186132 -0.000026518 0.000049236 7 1 -0.000087229 0.000166921 0.000046077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588869 RMS 0.000249690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000928977 RMS 0.000300288 Search for a local minimum. Step number 3 out of a maximum of 50 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= -7.37D-04 DEPred=-6.96D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.41D-02 DXNew= 2.8284D-01 2.8227D-01 Trust test= 1.06D+00 RLast= 9.41D-02 DXMaxT set to 2.82D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.03990 0.04750 0.04779 0.12318 Eigenvalues --- 0.14212 0.14350 0.16952 0.19130 0.27801 Eigenvalues --- 0.28094 0.29697 0.29793 0.30917 0.51313 RFO step: Lambda=-3.02982686D-06 EMin= 8.25234218D-04 Quartic linear search produced a step of 0.05180. Iteration 1 RMS(Cart)= 0.00192192 RMS(Int)= 0.00000648 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08174 0.00032 0.00128 -0.00006 0.00122 2.08296 R2 2.08013 0.00042 0.00122 -0.00006 0.00116 2.08129 R3 2.08173 0.00032 0.00128 -0.00005 0.00123 2.08296 R4 2.81701 0.00093 0.00083 0.00016 0.00099 2.81800 R5 1.92784 0.00015 0.00083 -0.00060 0.00023 1.92807 R6 1.92784 0.00015 0.00083 -0.00059 0.00023 1.92807 A1 1.88093 -0.00028 -0.00066 -0.00073 -0.00141 1.87952 A2 1.87564 -0.00021 -0.00087 -0.00112 -0.00199 1.87365 A3 1.91251 0.00007 0.00005 0.00041 0.00045 1.91296 A4 1.88094 -0.00028 -0.00066 -0.00074 -0.00141 1.87952 A5 1.99725 0.00056 0.00196 0.00165 0.00359 2.00085 A6 1.91254 0.00007 0.00005 0.00033 0.00037 1.91291 A7 1.90686 0.00013 -0.00013 0.00088 0.00075 1.90761 A8 1.90688 0.00012 -0.00013 0.00084 0.00071 1.90759 A9 1.83845 0.00000 -0.00173 0.00333 0.00159 1.84004 D1 1.11349 0.00001 0.00172 -0.00307 -0.00135 1.11214 D2 3.11638 0.00015 -0.00050 0.00184 0.00135 3.11773 D3 -1.00108 -0.00007 0.00122 -0.00356 -0.00235 -1.00343 D4 1.00181 0.00007 -0.00100 0.00134 0.00035 1.00215 D5 -3.11568 -0.00015 0.00072 -0.00399 -0.00328 -3.11896 D6 -1.11279 -0.00001 -0.00150 0.00091 -0.00059 -1.11338 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.005238 0.001800 NO RMS Displacement 0.001921 0.001200 NO Predicted change in Energy=-3.312471D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244993 -0.669564 -0.003674 2 1 0 -0.897269 -1.715493 -0.012750 3 1 0 -0.910840 -0.197672 -0.941053 4 1 0 -2.347030 -0.689413 -0.013006 5 7 0 -0.767289 0.005775 1.237074 6 1 0 0.252382 0.040796 1.230678 7 1 0 -1.072338 0.979372 1.229831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102252 0.000000 3 H 1.101371 1.779244 0.000000 4 H 1.102256 1.776133 1.779248 0.000000 5 N 1.491222 2.131131 2.192313 2.131096 0.000000 6 H 2.066487 2.439746 2.475150 2.972693 1.020292 7 H 2.066479 2.972701 2.474722 2.440149 1.020293 6 7 6 H 0.000000 7 H 1.623518 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718247 0.000000 0.017542 2 1 0 -1.139299 0.888392 -0.480891 3 1 0 -1.076447 -0.000643 1.059036 4 1 0 -1.139357 -0.887740 -0.482010 5 7 0 0.765703 0.000000 -0.129542 6 1 0 1.152338 0.811754 0.352708 7 1 0 1.152325 -0.811764 0.352703 --------------------------------------------------------------------- Rotational constants (GHZ): 101.9829092 22.0759147 21.2585125 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A symmetry. There are 13 symmetry adapted basis functions of A symmetry. 13 basis functions, 78 primitive gaussians, 13 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 35.5826754229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.718247 0.000000 0.017542 2 H 2 1.4430 1.100 -1.139299 0.888392 -0.480891 3 H 3 1.4430 1.100 -1.076447 -0.000643 1.059036 4 H 4 1.4430 1.100 -1.139357 -0.887740 -0.482010 5 N 5 1.8300 1.100 0.765703 0.000000 -0.129542 6 H 6 1.4430 1.100 1.152338 0.811754 0.352708 7 H 7 1.4430 1.100 1.152325 -0.811764 0.352703 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 13 RedAO= F EigKep= 0.00D+00 NBF= 13 NBsUse= 13 1.00D-04 EigRej= 0.00D+00 NBFU= 13 Initial guess from the checkpoint file: "/local/jobs/772757/Gau-2606383.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000328 0.000236 0.000007 Ang= -0.05 deg. Keep J ints in memory in canonical form, NReq=1524123. Overlap will be assumed to be unity. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 1334667. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 441 363. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 506. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-15 for 561 351. Error on total polarization charges = 0.00000 SCF Done: E(RPM6) = -0.995606945156E-02 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 0.9995 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000018721 0.000025501 0.000015635 2 1 -0.000031705 -0.000013223 0.000059754 3 1 -0.000067868 -0.000097032 -0.000023945 4 1 -0.000001512 -0.000032912 0.000059881 5 7 0.000014372 0.000020836 0.000054049 6 1 0.000014532 0.000062859 -0.000083855 7 1 0.000053461 0.000033971 -0.000081520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097032 RMS 0.000049123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051993 RMS 0.000019415 Search for a local minimum. Step number 4 out of a maximum of 50 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 3 4 DE= -3.89D-06 DEPred=-3.31D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.11D-03 DXNew= 4.7471D-01 2.1338D-02 Trust test= 1.18D+00 RLast= 7.11D-03 DXMaxT set to 2.82D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00083 0.04089 0.04735 0.04778 0.11875 Eigenvalues --- 0.14209 0.14272 0.16706 0.19130 0.27769 Eigenvalues --- 0.28093 0.29793 0.30198 0.30884 0.51233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-7.66950221D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89894 0.10106 Iteration 1 RMS(Cart)= 0.00034751 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08296 -0.00001 -0.00012 0.00012 -0.00001 2.08295 R2 2.08129 -0.00001 -0.00012 0.00007 -0.00004 2.08125 R3 2.08296 -0.00001 -0.00012 0.00011 -0.00001 2.08295 R4 2.81800 0.00003 -0.00010 0.00017 0.00007 2.81807 R5 1.92807 -0.00002 -0.00002 0.00003 0.00001 1.92808 R6 1.92807 -0.00002 -0.00002 0.00003 0.00001 1.92808 A1 1.87952 -0.00002 0.00014 -0.00027 -0.00013 1.87940 A2 1.87365 -0.00002 0.00020 -0.00046 -0.00026 1.87339 A3 1.91296 0.00001 -0.00005 0.00006 0.00001 1.91298 A4 1.87952 -0.00002 0.00014 -0.00027 -0.00013 1.87940 A5 2.00085 0.00005 -0.00036 0.00074 0.00038 2.00122 A6 1.91291 0.00000 -0.00004 0.00011 0.00007 1.91298 A7 1.90761 -0.00002 -0.00008 -0.00013 -0.00020 1.90740 A8 1.90759 -0.00002 -0.00007 -0.00011 -0.00018 1.90741 A9 1.84004 -0.00001 -0.00016 -0.00020 -0.00036 1.83968 D1 1.11214 0.00002 0.00014 0.00106 0.00120 1.11334 D2 3.11773 -0.00000 -0.00014 0.00069 0.00055 3.11828 D3 -1.00343 0.00001 0.00024 0.00085 0.00109 -1.00234 D4 1.00215 -0.00001 -0.00004 0.00048 0.00045 1.00260 D5 -3.11896 0.00001 0.00033 0.00060 0.00094 -3.11803 D6 -1.11338 -0.00002 0.00006 0.00023 0.00029 -1.11309 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000787 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-3.834793D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1023 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1014 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1023 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4912 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0203 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0203 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6887 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.3523 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.6047 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.6888 -DE/DX = 0.0 ! ! A5 A(3,1,5) 114.64 -DE/DX = 0.0001 ! ! A6 A(4,1,5) 109.6017 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.2978 -DE/DX = 0.0 ! ! A8 A(1,5,7) 109.297 -DE/DX = 0.0 ! ! A9 A(6,5,7) 105.4265 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 63.7212 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 178.6325 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) -57.4921 -DE/DX = 0.0 ! ! D4 D(3,1,5,7) 57.4192 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) -178.7033 -DE/DX = 0.0 ! ! D6 D(4,1,5,7) -63.792 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244993 -0.669564 -0.003674 2 1 0 -0.897269 -1.715493 -0.012750 3 1 0 -0.910840 -0.197672 -0.941053 4 1 0 -2.347030 -0.689413 -0.013006 5 7 0 -0.767289 0.005775 1.237074 6 1 0 0.252382 0.040796 1.230678 7 1 0 -1.072338 0.979372 1.229831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102252 0.000000 3 H 1.101371 1.779244 0.000000 4 H 1.102256 1.776133 1.779248 0.000000 5 N 1.491222 2.131131 2.192313 2.131096 0.000000 6 H 2.066487 2.439746 2.475150 2.972693 1.020292 7 H 2.066479 2.972701 2.474722 2.440149 1.020293 6 7 6 H 0.000000 7 H 1.623518 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718247 0.000000 0.017542 2 1 0 -1.139299 0.888392 -0.480891 3 1 0 -1.076447 -0.000643 1.059036 4 1 0 -1.139357 -0.887740 -0.482010 5 7 0 0.765703 0.000000 -0.129542 6 1 0 1.152338 0.811754 0.352708 7 1 0 1.152325 -0.811764 0.352703 --------------------------------------------------------------------- Rotational constants (GHZ): 101.9829092 22.0759147 21.2585125 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.13360 -0.86558 -0.62395 -0.56889 -0.51747 Alpha occ. eigenvalues -- -0.47097 -0.36026 Alpha virt. eigenvalues -- 0.12580 0.19804 0.20045 0.22147 0.23365 Alpha virt. eigenvalues -- 0.25112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.343272 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846026 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.864391 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.846023 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 5.522715 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.788787 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 N 0.000000 6 H 0.000000 7 H 0.788786 Mulliken charges: 1 1 C -0.343272 2 H 0.153974 3 H 0.135609 4 H 0.153977 5 N -0.522715 6 H 0.211213 7 H 0.211214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100287 5 N -0.100287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8235 Y= 0.0000 Z= 2.1247 Tot= 2.2787 N-N= 3.558267542291D+01 E-N=-4.035278751909D+01 KE=-2.180270012211D+01 Unable to Open any file for archive entry. 1\1\GINC-NODE-006\FOpt\RPM6\ZDO\C1H5N1\TLA25\31-Jul-2023\0\\# opt=(cal cfc,maxcycles=50,maxstep=10) freq=noraman PM6 scrf=(iefpcm,solvent=wat er) geom=connectivity\\Title Card Required\\0,1\C,-1.2449925764,-0.669 5640376,-0.0036744873\H,-0.8972692217,-1.7154926491,-0.0127500523\H,-0 .9108400866,-0.1976720186,-0.9410527375\H,-2.3470304657,-0.6894129761, -0.0130060003\N,-0.7672885289,0.0057753201,1.2370742417\H,0.2523824925 ,0.0407956814,1.2306782034\H,-1.0723376933,0.9793717899,1.2298308323\\ Version=ES64L-G16RevC.01\State=1-A\HF=-0.0099561\RMSD=4.153e-09\RMSF=4 .912e-05\Dipole=0.2552591,0.3595437,-0.7805863\PG=C01 [X(C1H5N1)]\\@ The archive entry for this job was punched. LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 1 minutes 10.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.6 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 31 09:54:49 2023. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/6=50,8=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,25=1,41=3900000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,38=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; 1/6=50,8=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/local/jobs/772757/Gau-2606383.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-1.2449925764,-0.6695640376,-0.0036744873 H,0,-0.8972692217,-1.7154926491,-0.0127500523 H,0,-0.9108400866,-0.1976720186,-0.9410527375 H,0,-2.3470304657,-0.6894129761,-0.0130060003 N,0,-0.7672885289,0.0057753201,1.2370742417 H,0,0.2523824925,0.0407956814,1.2306782034 H,0,-1.0723376933,0.9793717899,1.2298308323 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1023 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1014 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1023 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4912 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0203 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0203 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.6887 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.3523 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.6047 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.6888 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 114.64 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.6017 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.2978 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 109.297 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 105.4265 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 63.7212 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 178.6325 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) -57.4921 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,7) 57.4192 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) -178.7033 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,7) -63.792 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-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 6 0 -1.244993 -0.669564 -0.003674 2 1 0 -0.897269 -1.715493 -0.012750 3 1 0 -0.910840 -0.197672 -0.941053 4 1 0 -2.347030 -0.689413 -0.013006 5 7 0 -0.767289 0.005775 1.237074 6 1 0 0.252382 0.040796 1.230678 7 1 0 -1.072338 0.979372 1.229831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102252 0.000000 3 H 1.101371 1.779244 0.000000 4 H 1.102256 1.776133 1.779248 0.000000 5 N 1.491222 2.131131 2.192313 2.131096 0.000000 6 H 2.066487 2.439746 2.475150 2.972693 1.020292 7 H 2.066479 2.972701 2.474722 2.440149 1.020293 6 7 6 H 0.000000 7 H 1.623518 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718247 0.000000 0.017542 2 1 0 -1.139299 0.888392 -0.480891 3 1 0 -1.076447 -0.000643 1.059036 4 1 0 -1.139357 -0.887740 -0.482010 5 7 0 0.765703 0.000000 -0.129542 6 1 0 1.152338 0.811754 0.352708 7 1 0 1.152325 -0.811764 0.352703 --------------------------------------------------------------------- Rotational constants (GHZ): 101.9829092 22.0759147 21.2585125 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A symmetry. There are 13 symmetry adapted basis functions of A symmetry. 13 basis functions, 78 primitive gaussians, 13 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 35.5826754229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.718247 0.000000 0.017542 2 H 2 1.4430 1.100 -1.139299 0.888392 -0.480891 3 H 3 1.4430 1.100 -1.076447 -0.000643 1.059036 4 H 4 1.4430 1.100 -1.139357 -0.887740 -0.482010 5 N 5 1.8300 1.100 0.765703 0.000000 -0.129542 6 H 6 1.4430 1.100 1.152338 0.811754 0.352708 7 H 7 1.4430 1.100 1.152325 -0.811764 0.352703 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 13 RedAO= F EigKep= 0.00D+00 NBF= 13 NBsUse= 13 1.00D-04 EigRej= 0.00D+00 NBFU= 13 Initial guess from the checkpoint file: "/local/jobs/772757/Gau-2606383.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep J ints in memory in canonical form, NReq=1524123. Overlap will be assumed to be unity. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 1334667. Iteration 1 A*A^-1 deviation from unit magnitude is 2.22D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 560 99. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 584 300. Error on total polarization charges = 0.00000 SCF Done: E(RPM6) = -0.995606945154E-02 A.U. after 2 cycles NFock= 1 Conv=0.25D-09 -V/T= 0.9995 Range of M.O.s used for correlation: 1 13 NBasis= 13 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 13 NOA= 7 NOB= 7 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=2542312. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 24. LinEq1: Iter= 0 NonCon= 24 RMS=2.91D-01 Max=8.97D-01 NDo= 24 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=2.06D-02 Max=7.94D-02 NDo= 24 LinEq1: Iter= 2 NonCon= 24 RMS=2.70D-03 Max=7.11D-03 NDo= 24 LinEq1: Iter= 3 NonCon= 24 RMS=4.26D-04 Max=1.29D-03 NDo= 24 LinEq1: Iter= 4 NonCon= 24 RMS=2.92D-05 Max=8.84D-05 NDo= 24 LinEq1: Iter= 5 NonCon= 24 RMS=2.96D-06 Max=8.87D-06 NDo= 24 LinEq1: Iter= 6 NonCon= 17 RMS=3.26D-07 Max=1.11D-06 NDo= 24 LinEq1: Iter= 7 NonCon= 2 RMS=3.04D-08 Max=1.00D-07 NDo= 17 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=7.18D-09 NDo= 2 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 13.43 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 (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.13360 -0.86558 -0.62395 -0.56889 -0.51747 Alpha occ. eigenvalues -- -0.47097 -0.36026 Alpha virt. eigenvalues -- 0.12580 0.19804 0.20045 0.22147 0.23365 Alpha virt. eigenvalues -- 0.25112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.343272 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846026 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.864391 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.846023 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 5.522715 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.788787 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 N 0.000000 6 H 0.000000 7 H 0.788786 Mulliken charges: 1 1 C -0.343272 2 H 0.153974 3 H 0.135609 4 H 0.153977 5 N -0.522715 6 H 0.211213 7 H 0.211214 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100287 5 N -0.100287 APT charges: 1 1 C -0.394179 2 H 0.185907 3 H 0.142957 4 H 0.185902 5 N -0.583177 6 H 0.231291 7 H 0.231299 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.120587 5 N -0.120587 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8235 Y= 0.0000 Z= 2.1247 Tot= 2.2787 N-N= 3.558267542291D+01 E-N=-4.035278752039D+01 KE=-2.180270011938D+01 Exact polarizability: 16.091 0.000 14.250 1.268 0.000 9.961 Approx polarizability: 9.314 0.000 8.268 0.663 0.000 5.709 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -59.6903 -59.4018 -23.2864 -0.0010 0.0064 0.0193 Low frequencies --- 188.0390 976.7661 985.9046 Diagonal vibrational polarizability: 2.3073377 60.0050689 4.2131897 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 A A A Frequencies -- 187.5069 976.7655 985.9046 Red. masses -- 1.0352 1.0917 1.1511 Frc consts -- 0.0214 0.6137 0.6592 IR Inten -- 75.6234 29.2668 121.2198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.00 -0.09 -0.00 -0.03 0.00 -0.09 2 1 -0.02 -0.18 -0.30 0.52 0.22 0.00 -0.29 0.03 0.25 3 1 0.00 0.34 0.00 -0.00 0.26 0.00 0.56 0.00 0.16 4 1 0.02 -0.18 0.30 -0.51 0.22 -0.00 -0.29 -0.03 0.25 5 7 -0.00 0.05 -0.00 0.00 0.00 -0.00 0.06 -0.00 -0.02 6 1 0.02 -0.26 0.50 -0.35 0.14 0.09 -0.24 -0.04 0.34 7 1 -0.02 -0.26 -0.50 0.35 0.14 -0.09 -0.24 0.04 0.34 4 5 6 A A A Frequencies -- 1174.5485 1224.7121 1238.1332 Red. masses -- 2.2835 2.0902 1.0500 Frc consts -- 1.8561 1.8472 0.9483 IR Inten -- 37.3825 6.2362 61.4300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 0.14 0.23 0.00 0.07 0.02 -0.00 -0.04 2 1 0.06 -0.10 -0.23 0.19 -0.15 -0.25 0.25 0.37 0.45 3 1 -0.54 -0.00 -0.07 0.06 -0.00 0.01 -0.38 0.00 -0.14 4 1 0.06 0.10 -0.23 0.19 0.15 -0.25 0.25 -0.37 0.44 5 7 0.19 -0.00 -0.14 -0.17 -0.00 -0.08 -0.02 0.00 -0.04 6 1 -0.12 -0.14 0.44 -0.42 -0.07 0.39 -0.08 -0.03 0.11 7 1 -0.12 0.14 0.44 -0.42 0.07 0.39 -0.08 0.03 0.11 7 8 9 A A A Frequencies -- 1240.5831 1321.2910 1336.9730 Red. masses -- 1.0703 1.2493 1.1495 Frc consts -- 0.9705 1.2851 1.2106 IR Inten -- 39.2615 3.3859 29.6461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 0.00 0.00 0.10 -0.00 -0.11 0.00 0.01 2 1 -0.24 0.07 0.39 -0.33 -0.05 0.05 0.51 0.19 -0.16 3 1 0.00 0.74 0.00 0.00 0.00 -0.00 0.54 -0.00 0.22 4 1 0.24 0.07 -0.40 0.33 -0.05 -0.05 0.51 -0.19 -0.16 5 7 0.00 0.00 0.00 -0.00 -0.10 0.00 -0.01 -0.00 -0.00 6 1 0.07 -0.03 -0.02 -0.58 0.12 0.16 -0.02 -0.01 0.01 7 1 -0.07 -0.03 0.02 0.58 0.12 -0.16 -0.02 0.01 0.01 10 11 12 A A A Frequencies -- 1596.7240 2664.6636 2674.0701 Red. masses -- 1.0856 1.0851 1.0847 Frc consts -- 1.6307 4.5394 4.5698 IR Inten -- 30.5871 49.8289 58.9068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 -0.00 0.00 -0.08 -0.00 -0.08 -0.00 2 1 -0.04 0.01 0.00 0.15 -0.31 0.12 -0.29 0.54 -0.33 3 1 0.05 0.00 0.00 -0.30 -0.00 0.80 0.00 -0.05 -0.00 4 1 -0.04 -0.01 0.00 0.15 0.31 0.13 0.29 0.54 0.33 5 7 -0.07 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.00 6 1 0.51 -0.40 0.27 -0.01 -0.03 -0.01 -0.03 -0.06 -0.04 7 1 0.51 0.40 0.27 -0.01 0.03 -0.01 0.03 -0.06 0.04 13 14 15 A A A Frequencies -- 2769.2618 2784.3382 2833.3631 Red. masses -- 1.0281 1.0864 1.0423 Frc consts -- 4.6452 4.9622 4.9299 IR Inten -- 13.5585 96.7070 71.3799 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.01 2 1 -0.23 0.49 -0.27 -0.04 0.05 -0.03 -0.02 0.04 -0.02 3 1 -0.16 -0.00 0.50 0.00 -0.01 -0.00 0.00 0.00 0.00 4 1 -0.23 -0.49 -0.27 0.04 0.05 0.03 -0.02 -0.04 -0.02 5 7 0.01 0.00 -0.00 -0.00 -0.08 -0.00 0.03 -0.00 0.04 6 1 0.02 0.04 0.02 0.30 0.55 0.32 -0.27 -0.59 -0.27 7 1 0.02 -0.04 0.02 -0.30 0.55 -0.32 -0.27 0.59 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 31.04220 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 17.69651 81.75159 84.89499 X 0.99923 -0.00000 0.03922 Y 0.00000 1.00000 0.00000 Z -0.03922 -0.00000 0.99923 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.89441 1.05948 1.02025 Rotational constants (GHZ): 101.98291 22.07591 21.25851 Zero-point vibrational energy 149586.1 (Joules/Mol) 35.75193 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 269.78 1405.35 1418.50 1689.91 1762.09 (Kelvin) 1781.40 1784.92 1901.04 1923.61 2297.33 3833.86 3847.39 3984.35 4006.04 4076.58 Zero-point correction= 0.056974 (Hartree/Particle) Thermal correction to Energy= 0.060552 Thermal correction to Enthalpy= 0.061496 Thermal correction to Gibbs Free Energy= 0.033777 Sum of electronic and zero-point Energies= 0.047018 Sum of electronic and thermal Energies= 0.050596 Sum of electronic and thermal Enthalpies= 0.051540 Sum of electronic and thermal Free Energies= 0.023820 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.997 9.713 58.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.231 Rotational 0.889 2.981 19.446 Vibrational 36.220 3.751 2.664 Vibration 1 0.632 1.857 2.252 Q Log10(Q) Ln(Q) Total Bot 0.290985D-15 -15.536129 -35.773259 Total V=0 0.467971D+11 10.670219 24.569087 Vib (Bot) 0.107897D-25 -25.966990 -59.791205 Vib (Bot) 1 0.106834D+01 0.028708 0.066103 Vib (V=0) 0.173523D+01 0.239358 0.551142 Vib (V=0) 1 0.167955D+01 0.225193 0.518527 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.679802D+07 6.832383 15.732142 Rotational 0.396715D+04 3.598479 8.285803 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018721 0.000025501 0.000015636 2 1 -0.000031705 -0.000013223 0.000059754 3 1 -0.000067868 -0.000097032 -0.000023945 4 1 -0.000001512 -0.000032912 0.000059880 5 7 0.000014372 0.000020836 0.000054049 6 1 0.000014532 0.000062859 -0.000083855 7 1 0.000053461 0.000033971 -0.000081520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097032 RMS 0.000049123 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051993 RMS 0.000019414 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. ITU= 0 Eigenvalues --- 0.00089 0.04337 0.04535 0.04650 0.10879 Eigenvalues --- 0.13176 0.13514 0.16686 0.18696 0.25678 Eigenvalues --- 0.25925 0.27595 0.28202 0.29276 0.47726 Angle between quadratic step and forces= 64.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032561 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08296 -0.00001 0.00000 -0.00002 -0.00002 2.08294 R2 2.08129 -0.00001 0.00000 -0.00006 -0.00006 2.08123 R3 2.08296 -0.00001 0.00000 -0.00003 -0.00003 2.08294 R4 2.81800 0.00003 0.00000 0.00005 0.00005 2.81805 R5 1.92807 -0.00002 0.00000 0.00000 0.00000 1.92807 R6 1.92807 -0.00002 0.00000 -0.00000 -0.00000 1.92807 A1 1.87952 -0.00002 0.00000 -0.00014 -0.00014 1.87939 A2 1.87365 -0.00002 0.00000 -0.00027 -0.00027 1.87338 A3 1.91296 0.00001 0.00000 0.00002 0.00002 1.91298 A4 1.87952 -0.00002 0.00000 -0.00013 -0.00013 1.87939 A5 2.00085 0.00005 0.00000 0.00039 0.00039 2.00124 A6 1.91291 0.00000 0.00000 0.00008 0.00008 1.91299 A7 1.90761 -0.00002 0.00000 -0.00018 -0.00018 1.90742 A8 1.90759 -0.00002 0.00000 -0.00017 -0.00017 1.90743 A9 1.84004 -0.00001 0.00000 -0.00033 -0.00033 1.83971 D1 1.11214 0.00002 0.00000 0.00112 0.00112 1.11326 D2 3.11773 -0.00000 0.00000 0.00053 0.00053 3.11825 D3 -1.00343 0.00001 0.00000 0.00101 0.00101 -1.00242 D4 1.00215 -0.00001 0.00000 0.00042 0.00042 1.00257 D5 -3.11896 0.00001 0.00000 0.00085 0.00085 -3.11811 D6 -1.11338 -0.00002 0.00000 0.00026 0.00026 -1.11312 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000730 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-3.749639D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1023 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1014 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1023 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4912 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0203 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0203 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6887 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.3523 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.6047 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.6888 -DE/DX = 0.0 ! ! A5 A(3,1,5) 114.64 -DE/DX = 0.0001 ! ! A6 A(4,1,5) 109.6017 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.2978 -DE/DX = 0.0 ! ! A8 A(1,5,7) 109.297 -DE/DX = 0.0 ! ! A9 A(6,5,7) 105.4265 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 63.7212 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 178.6325 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) -57.4921 -DE/DX = 0.0 ! ! D4 D(3,1,5,7) 57.4192 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) -178.7033 -DE/DX = 0.0 ! ! D6 D(4,1,5,7) -63.792 -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 0.896518D+00 0.227872D+01 0.760099D+01 x 0.255259D+00 0.648804D+00 0.216418D+01 y 0.359544D+00 0.913869D+00 0.304834D+01 z -0.780586D+00 -0.198405D+01 -0.661809D+01 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 0.134341D+02 0.199072D+01 0.221498D+01 aniso 0.587379D+01 0.870406D+00 0.968457D+00 xx 0.140547D+02 0.208269D+01 0.231730D+01 yx -0.274225D+00 -0.406359D-01 -0.452135D-01 yy 0.138649D+02 0.205456D+01 0.228601D+01 zx 0.188212D+01 0.278901D+00 0.310319D+00 zy 0.265419D+01 0.393311D+00 0.437618D+00 zz 0.123826D+02 0.183491D+01 0.204162D+01 First dipole hyperpolarizability, Beta (input orientation). ||, _|_ parallel and perpendicular components, (z) with respect to z axis, vector components x,y,z. Values do not include the 1/n! factor of 1/2. (esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2) Beta(0;0,0): (au) (10**-30 esu) (10**-50 SI) || (z) -0.337297D+02 -0.291398D+00 -0.108150D+00 _|_(z) -0.112432D+02 -0.971327D-01 -0.360499D-01 x 0.353852D+01 0.305701D-01 0.113458D-01 y 0.487836D+01 0.421452D-01 0.156418D-01 z -0.168648D+03 -0.145699D+01 -0.540748D+00 || 0.337512D+02 0.291584D+00 0.108219D+00 xxx 0.102732D+02 0.887529D-01 0.329398D-01 xxy -0.126179D+01 -0.109009D-01 -0.404576D-02 yxy -0.730664D+01 -0.631237D-01 -0.234277D-01 yyy 0.543961D+01 0.469940D-01 0.174414D-01 xxz 0.130568D+01 0.112801D-01 0.418649D-02 yxz -0.569654D+01 -0.492137D-01 -0.182652D-01 yyz -0.272455D+01 -0.235380D-01 -0.873588D-02 zxz -0.178710D+01 -0.154392D-01 -0.573010D-02 zyz -0.255170D+01 -0.220447D-01 -0.818166D-02 zzz -0.547973D+02 -0.473406D+00 -0.175700D+00 ---------------------------------------------------------------------- Dipole orientation: 6 -2.17548346 1.01568237 -1.17125936 1 -1.43109388 2.86925243 -1.76190737 1 -2.13017822 0.94955594 0.90848593 1 -4.17051620 0.92991978 -1.76389810 7 -0.72219070 -1.03601634 -2.44389392 1 1.11372423 -0.97404019 -1.85819716 1 -1.38986940 -2.74736056 -1.85825253 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.896518D+00 0.227872D+01 0.760099D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.896518D+00 0.227872D+01 0.760099D+01 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 0.134341D+02 0.199072D+01 0.221498D+01 aniso 0.587379D+01 0.870406D+00 0.968457D+00 xx 0.148835D+02 0.220551D+01 0.245396D+01 yx -0.894009D+00 -0.132478D+00 -0.147402D+00 yy 0.155115D+02 0.229857D+01 0.255750D+01 zx -0.652292D+00 -0.966596D-01 -0.107548D+00 zy 0.920815D+00 0.136451D+00 0.151822D+00 zz 0.990716D+01 0.146809D+01 0.163347D+01 First dipole hyperpolarizability, Beta (dipole orientation). ||, _|_ parallel and perpendicular components, (z) with respect to z axis, vector components x,y,z. Values do not include the 1/n! factor of 1/2. (esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2) Beta(0;0,0): (au) (10**-30 esu) (10**-50 SI) || (z) 0.299608D+02 0.258838D+00 0.960651D-01 _|_(z) 0.998693D+01 0.862793D-01 0.320217D-01 x -0.449307D+02 -0.388166D+00 -0.144064D+00 y 0.633926D+02 0.547663D+00 0.203260D+00 z 0.149804D+03 0.129419D+01 0.480326D+00 || 0.337512D+02 0.291584D+00 0.108219D+00 xxx 0.906439D+01 0.783092D-01 0.290637D-01 xxy 0.521835D+01 0.450825D-01 0.167319D-01 yxy -0.136796D+02 -0.118181D+00 -0.438617D-01 yyy 0.131894D+01 0.113946D-01 0.422901D-02 xxz 0.455394D+01 0.393425D-01 0.146016D-01 yxz -0.628008D+01 -0.542550D-01 -0.201362D-01 yyz 0.896819D+01 0.774782D-01 0.287553D-01 zxz -0.103617D+02 -0.895169D-01 -0.332233D-01 zyz 0.145936D+02 0.126077D+00 0.467923D-01 zzz 0.364125D+02 0.314576D+00 0.116752D+00 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-NODE-006\Freq\RPM6\ZDO\C1H5N1\TLA25\31-Jul-2023\0\\#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq\\Title Card Requir ed\\0,1\C,-1.2449925764,-0.6695640376,-0.0036744873\H,-0.8972692217,-1 .7154926491,-0.0127500523\H,-0.9108400866,-0.1976720186,-0.9410527375\ H,-2.3470304657,-0.6894129761,-0.0130060003\N,-0.7672885289,0.00577532 01,1.2370742417\H,0.2523824925,0.0407956814,1.2306782034\H,-1.07233769 33,0.9793717899,1.2298308323\\Version=ES64L-G16RevC.01\State=1-A\HF=-0 .0099561\RMSD=2.483e-10\RMSF=4.912e-05\ZeroPoint=0.0569743\Thermal=0.0 605523\ETot=0.0505962\HTot=0.0515404\GTot=0.0238205\Dipole=0.2552591,0 .3595437,-0.7805863\DipoleDeriv=-0.5030582,0.1076815,0.1519493,0.10755 25,-0.4272657,0.2147156,0.0070512,0.0100929,-0.2522139,0.1937971,-0.01 15589,-0.0263258,-0.0101247,0.2226036,-0.0118813,-0.0198775,-0.0164437 ,0.1413215,0.161105,-0.0317541,-0.0200085,-0.0317581,0.1387188,-0.0282 903,-0.0345985,-0.0489049,0.1290486,0.2262216,0.0013139,-0.0024345,-0. 0001282,0.1901764,-0.0287812,-0.0088778,-0.0241918,0.1413075,-0.559180 5,0.0031282,-0.0089594,0.003192,-0.5569448,-0.0127354,0.0441724,0.0624 299,-0.6334048,0.2518753,0.0295223,-0.0202244,-0.0902302,0.2049462,-0. 0855826,0.1098401,-0.0649689,0.2370503,0.2292414,-0.0983344,-0.073996, 0.0214951,0.227766,-0.0474439,-0.09771,0.0819865,0.2368903\Polar=14.05 46768,-0.2742246,13.8648767,1.882116,2.6541946,12.3826124\HyperPolar=1 0.2732498,-1.261793,-7.3066376,5.4396093,1.3056823,-5.6965411,-2.72454 73,-1.7871039,-2.5516961,-54.7972776\PG=C01 [X(C1H5N1)]\NImag=0\\0.418 64770,0.00536731,0.42247533,0.02591010,0.03660050,0.45070825,-0.053671 77,0.05840758,-0.00036067,0.05719915,0.05327988,-0.19387754,0.00068251 ,-0.06515734,0.24241518,-0.00308096,0.00624300,-0.03399423,0.00370409, 0.00958255,0.04393992,-0.05211426,-0.02572093,0.04937373,0.00483836,0. 00358482,-0.00399652,0.05608939,-0.02572054,-0.07022697,0.06973247,-0. 00485597,-0.01671730,0.01872004,0.03228445,0.07882727,0.04535925,0.064 05859,-0.15545452,0.00108790,0.00869567,-0.00279256,-0.05360329,-0.075 69329,0.20621304,-0.21339994,-0.00303446,0.00072472,-0.01421438,0.0082 2828,0.00075509,-0.01394202,-0.00303352,0.00783723,0.26279700,0.002091 79,-0.03415126,-0.00011226,0.02155647,-0.00371336,-0.00122825,-0.01147 328,0.00205784,0.00391415,0.00733253,0.03681368,0.00686812,-0.00083089 ,-0.03399090,-0.00141708,0.00030678,0.00356321,0.01898305,0.00245418,- 0.00278743,0.00785661,0.00668162,0.04394318,-0.08750673,-0.01609464,-0 .06670950,0.00628561,0.00150290,0.00476062,0.00453683,0.00073668,-0.00 085199,-0.02101216,-0.01811574,-0.03072967,0.40728784,-0.01607323,-0.0 9891400,-0.09427225,-0.00848412,-0.02688118,-0.03090709,0.00073690,0.0 0505390,-0.00121645,-0.00812661,0.00043116,-0.00578664,-0.01497479,0.3 9691127,-0.04256579,-0.06019958,-0.21430900,-0.00067882,-0.01661475,-0 .00682708,-0.01027688,-0.01453414,-0.04514412,-0.01544993,-0.00617020, -0.00683769,0.08152974,0.11499931,0.34601179,-0.01694005,-0.00863894,- 0.01082153,-0.00024982,-0.00084464,-0.00056550,0.00015273,0.00025839,- 0.00053502,-0.00029680,-0.00058771,-0.00088967,-0.24787157,0.00292197, -0.00311654,0.28303017,-0.01802903,-0.00167181,-0.00182548,-0.00091631 ,-0.00051130,-0.00091007,0.00022915,0.00064537,0.00056053,-0.00063389, -0.00060663,-0.00198943,-0.02138386,-0.04524278,-0.01105122,0.00116880 ,0.04929681,-0.04010040,-0.00603838,-0.00649779,-0.00013506,-0.0002126 9,0.00035013,-0.00068881,-0.00002270,-0.00001890,-0.00156784,-0.002886 38,-0.00423813,0.03269569,-0.01037844,-0.03642873,0.01349415,0.0182353 5,0.04360601,0.00498513,-0.01028582,0.00188304,-0.00018713,-0.00059392 ,-0.00157678,0.00043900,0.00033051,0.00070591,0.00006830,-0.00080412,- 0.00067132,-0.06171980,0.04399984,-0.00944175,-0.01782478,0.03956518,- 0.00369765,0.07423921,-0.00091609,-0.02363360,-0.01080566,-0.00055037, -0.00071450,-0.00150012,0.00035889,0.00035991,-0.00031922,-0.00073236, -0.00083145,-0.00083557,0.06832942,-0.23135838,-0.00642938,0.00572212, -0.00190973,0.00130323,-0.07221161,0.25808763,0.00760980,-0.03983307,- 0.00646165,-0.00220037,-0.00244006,-0.00423942,0.00020867,-0.00065663, -0.00001546,-0.00015586,-0.00019869,0.00034773,-0.02069497,0.02756142, -0.03646571,0.00243415,-0.00301967,0.00322762,0.01279854,0.01858675,0. 04360709\\-0.00001872,-0.00002550,-0.00001564,0.00003171,0.00001322,-0 .00005975,0.00006787,0.00009703,0.00002394,0.00000151,0.00003291,-0.00 005988,-0.00001437,-0.00002084,-0.00005405,-0.00001453,-0.00006286,0.0 0008385,-0.00005346,-0.00003397,0.00008152\\\@ The archive entry for this job was punched. THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 0 minutes 30.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 31 09:54:52 2023.