Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/393022/Gau-2680255.inp" -scrdir="/scratch/webmo-1704971/393022/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2680256. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- CH3N methanimine ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.292 B2 1.07 B3 1.09 B4 1.09 A1 120. A2 120. A3 120. D1 180. D2 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.292 estimate D2E/DX2 ! ! R2 R(1,4) 1.09 estimate D2E/DX2 ! ! R3 R(1,5) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,5) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 21 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.292000 3 1 0 0.926647 0.000000 1.827000 4 1 0 -0.943968 0.000000 -0.545000 5 1 0 0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.292000 0.000000 3 H 2.048561 1.070000 0.000000 4 H 1.090000 2.065344 3.020858 0.000000 5 H 1.090000 2.065344 2.372063 1.887935 0.000000 Stoichiometry CH3N Framework group CS[SG(CH3N)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057915 0.611313 0.000000 2 7 0 0.057915 -0.680688 -0.000000 3 1 0 -0.868732 -1.215688 -0.000000 4 1 0 1.001883 1.156313 0.000000 5 1 0 -0.886052 1.156313 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 199.3431086 33.2217029 28.4760084 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A' symmetry. There are 19 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 19 symmetry adapted basis functions of A" symmetry. 72 basis functions, 108 primitive gaussians, 76 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.3055665024 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.61D-03 NBF= 53 19 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 53 19 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=17886912. 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) = -94.6588186935 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.32113 -10.22835 -0.89625 -0.62845 -0.50329 Alpha occ. eigenvalues -- -0.45012 -0.33560 -0.26750 Alpha virt. eigenvalues -- -0.03905 0.00569 0.02613 0.04536 0.06746 Alpha virt. eigenvalues -- 0.10926 0.13122 0.14466 0.16565 0.17224 Alpha virt. eigenvalues -- 0.23043 0.23396 0.30514 0.44829 0.45981 Alpha virt. eigenvalues -- 0.52366 0.53657 0.56431 0.57424 0.64925 Alpha virt. eigenvalues -- 0.70404 0.74732 0.76294 0.79865 0.82907 Alpha virt. eigenvalues -- 0.92330 1.01729 1.02195 1.11689 1.25374 Alpha virt. eigenvalues -- 1.26821 1.45763 1.47368 1.67432 1.71059 Alpha virt. eigenvalues -- 1.72397 1.86392 1.99143 2.03958 2.07761 Alpha virt. eigenvalues -- 2.25469 2.34087 2.55745 2.61491 2.71614 Alpha virt. eigenvalues -- 2.75092 2.80512 3.18236 3.20678 3.23451 Alpha virt. eigenvalues -- 3.27132 3.35755 3.78915 3.87297 4.04350 Alpha virt. eigenvalues -- 4.17828 4.82397 4.84084 4.95382 4.98913 Alpha virt. eigenvalues -- 5.18618 5.47726 23.93514 35.48908 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.742858 0.519449 -0.008945 0.417023 0.389075 2 N 0.519449 6.668109 0.254325 -0.075502 -0.024929 3 H -0.008945 0.254325 0.564629 0.012975 -0.025882 4 H 0.417023 -0.075502 0.012975 0.599587 -0.066012 5 H 0.389075 -0.024929 -0.025882 -0.066012 0.641661 Mulliken charges: 1 1 C -0.059461 2 N -0.341452 3 H 0.202897 4 H 0.111929 5 H 0.086086 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.138555 2 N -0.138555 Electronic spatial extent (au): = 72.2176 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4311 Y= 1.3843 Z= 0.0000 Tot= 1.9910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0377 YY= -12.3859 ZZ= -13.9936 XY= 2.5253 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7680 YY= 0.4198 ZZ= -1.1879 XY= 2.5253 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7623 YYY= 0.1831 ZZZ= -0.0000 XYY= -2.8235 XXY= 0.6771 XXZ= -0.0000 XZZ= -0.4401 YZZ= -0.0047 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.3201 YYYY= -59.0990 ZZZZ= -15.5123 XXXY= 0.8958 XXXZ= -0.0000 YYYX= 3.1270 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -12.1421 XXZZ= -7.0227 YYZZ= -12.9439 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.2095 N-N= 3.230556650239D+01 E-N=-2.849830778213D+02 KE= 9.410197102879D+01 Symmetry A' KE= 9.142007487078D+01 Symmetry A" KE= 2.681896158008D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022773472 0.000000000 0.047870757 2 7 0.001598050 0.000000000 -0.009110045 3 1 -0.023530325 -0.000000000 -0.031883896 4 1 0.001108346 0.000000000 0.002346472 5 1 -0.001949543 -0.000000000 -0.009223288 ------------------------------------------------------------------- Cartesian Forces: Max 0.047870757 RMS 0.017438750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040993954 RMS 0.019795148 Search for a local minimum. Step number 1 out of a maximum of 21 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 R3 R4 A1 R1 0.69465 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.03120 D2 0.00000 0.00000 0.00000 0.00000 0.03120 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00235 ITU= 0 Eigenvalues --- 0.01197 0.03120 0.16000 0.16000 0.16000 Eigenvalues --- 0.34813 0.34813 0.37230 0.69465 RFO step: Lambda=-1.33175906D-02 EMin= 1.19669119D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09150635 RMS(Int)= 0.00578959 Iteration 2 RMS(Cart)= 0.00441256 RMS(Int)= 0.00001360 Iteration 3 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.88D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44153 -0.04099 0.00000 -0.05790 -0.05790 2.38362 R2 2.05980 -0.00213 0.00000 -0.00590 -0.00590 2.05390 R3 2.05980 0.00292 0.00000 0.00809 0.00809 2.06789 R4 2.02201 -0.03632 0.00000 -0.09419 -0.09419 1.92782 A1 2.09440 -0.00818 0.00000 -0.04721 -0.04721 2.04718 A2 2.09440 0.01332 0.00000 0.07686 0.07686 2.17126 A3 2.09440 -0.00514 0.00000 -0.02965 -0.02965 2.06475 A4 2.09440 -0.03204 0.00000 -0.18488 -0.18488 1.90951 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.040994 0.000450 NO RMS Force 0.019795 0.000300 NO Maximum Displacement 0.243409 0.001800 NO RMS Displacement 0.092080 0.001200 NO Predicted change in Energy=-7.028496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024918 -0.000000 0.047457 2 7 0 -0.044317 -0.000000 1.306914 3 1 0 0.897822 0.000000 1.698194 4 1 0 -0.912132 -0.000000 -0.503215 5 1 0 0.960356 0.000000 -0.520349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.261359 0.000000 3 H 1.867322 1.020159 0.000000 4 H 1.086877 2.007404 2.849935 0.000000 5 H 1.094280 2.085248 2.219424 1.872566 0.000000 Stoichiometry CH3N Framework group CS[SG(CH3N)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056200 0.582071 0.000000 2 7 0 0.056200 -0.679287 -0.000000 3 1 0 -0.905995 -1.018264 -0.000000 4 1 0 1.022063 1.080479 0.000000 5 1 0 -0.846662 1.200367 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 194.7389268 35.5451779 30.0586522 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A' symmetry. There are 19 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 19 symmetry adapted basis functions of A" symmetry. 72 basis functions, 108 primitive gaussians, 76 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.1027919053 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.41D-03 NBF= 53 19 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 53 19 Initial guess from the checkpoint file: "/scratch/webmo-1704971/393022/Gau-2680256.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999849 0.000000 -0.000000 0.017383 Ang= 1.99 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=17886912. 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) = -94.6646983541 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0038 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 6 -0.003502235 0.000000000 -0.002232423 2 7 0.003209355 0.000000000 0.004300218 3 1 0.001340048 0.000000000 0.004629737 4 1 -0.000114180 -0.000000000 -0.005002828 5 1 -0.000932988 -0.000000000 -0.001694704 ------------------------------------------------------------------- Cartesian Forces: Max 0.005002828 RMS 0.002556758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008666831 RMS 0.004067774 Search for a local minimum. Step number 2 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.88D-03 DEPred=-7.03D-03 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D-01 7.0689D-01 Trust test= 8.37D-01 RLast= 2.36D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.72447 R2 0.00864 0.34925 R3 -0.00006 -0.00041 0.34801 R4 0.01337 0.00632 0.00067 0.37394 A1 0.01629 0.00265 -0.00062 0.01098 0.16579 A2 -0.00397 -0.00215 -0.00028 -0.00001 -0.00367 A3 -0.01232 -0.00050 0.00090 -0.01097 -0.00212 A4 0.03078 0.00720 -0.00055 0.01684 0.01424 D1 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.15981 A3 0.00386 0.15826 A4 -0.00534 -0.00890 0.18964 D1 -0.00000 0.00000 0.00000 0.03120 D2 0.00000 -0.00000 -0.00000 -0.00000 0.03120 D3 -0.00000 0.00000 0.00000 0.00000 -0.00000 D3 D3 0.00235 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01282 0.03120 0.15358 0.16000 0.19439 Eigenvalues --- 0.34731 0.34845 0.37750 0.72795 RFO step: Lambda=-2.36860344D-04 EMin= 1.28174934D-02 Quartic linear search produced a step of -0.12918. Iteration 1 RMS(Cart)= 0.01934032 RMS(Int)= 0.00013922 Iteration 2 RMS(Cart)= 0.00012197 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38362 0.00867 0.00748 0.00186 0.00934 2.39296 R2 2.05390 0.00263 0.00076 0.00561 0.00638 2.06028 R3 2.06789 0.00008 -0.00104 0.00153 0.00049 2.06838 R4 1.92782 0.00301 0.01217 -0.00830 0.00387 1.93169 A1 2.04718 0.00449 0.00610 0.01574 0.02184 2.06902 A2 2.17126 -0.00025 -0.00993 0.01279 0.00286 2.17412 A3 2.06475 -0.00425 0.00383 -0.02853 -0.02470 2.04005 A4 1.90951 0.00725 0.02388 0.00539 0.02927 1.93878 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008667 0.000450 NO RMS Force 0.004068 0.000300 NO Maximum Displacement 0.044718 0.001800 NO RMS Displacement 0.019301 0.001200 NO Predicted change in Energy=-2.757976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021940 -0.000000 0.046384 2 7 0 -0.035308 0.000000 1.311388 3 1 0 0.900864 0.000000 1.721857 4 1 0 -0.911242 -0.000000 -0.517371 5 1 0 0.950393 -0.000000 -0.533259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.266299 0.000000 3 H 1.892015 1.022205 0.000000 4 H 1.090251 2.027713 2.880603 0.000000 5 H 1.094537 2.091490 2.255660 1.861703 0.000000 Stoichiometry CH3N Framework group CS[SG(CH3N)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056085 0.584756 -0.000000 2 7 0 0.056085 -0.681542 0.000000 3 1 0 -0.897687 -1.049269 0.000000 4 1 0 1.013799 1.105747 -0.000000 5 1 0 -0.845215 1.205780 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 197.6750326 35.0089713 29.7416213 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A' symmetry. There are 19 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 19 symmetry adapted basis functions of A" symmetry. 72 basis functions, 108 primitive gaussians, 76 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.9669245004 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.44D-03 NBF= 53 19 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 53 19 Initial guess from the checkpoint file: "/scratch/webmo-1704971/393022/Gau-2680256.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.000000 -0.000000 -0.002796 Ang= -0.32 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=17886912. 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) = -94.6649768507 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0042 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 6 -0.000725444 0.000000000 0.003104483 2 7 0.000074183 -0.000000000 -0.002029250 3 1 0.000388953 0.000000000 0.000342495 4 1 0.000242781 -0.000000000 -0.000803649 5 1 0.000019527 -0.000000000 -0.000614079 ------------------------------------------------------------------- Cartesian Forces: Max 0.003104483 RMS 0.001021055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001705939 RMS 0.000663509 Search for a local minimum. Step number 3 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.78D-04 DEPred=-2.76D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 8.4853D-01 1.3731D-01 Trust test= 1.01D+00 RLast= 4.58D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.79730 R2 0.01700 0.34754 R3 -0.00661 -0.00250 0.34794 R4 0.01833 0.00513 -0.00056 0.37483 A1 0.02407 -0.00159 -0.00386 0.00856 0.15687 A2 -0.01099 -0.00475 -0.00056 -0.00205 -0.00796 A3 -0.01308 0.00634 0.00442 -0.00652 0.01109 A4 0.06614 0.00809 -0.00527 0.01792 0.01211 D1 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.15936 A3 0.00860 0.14032 A4 -0.01105 -0.00107 0.20338 D1 -0.00000 -0.00000 0.00000 0.03120 D2 0.00000 -0.00000 -0.00000 -0.00000 0.03120 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 D3 D3 0.00235 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01302 0.03120 0.12916 0.16011 0.19917 Eigenvalues --- 0.34521 0.34951 0.37652 0.80785 RFO step: Lambda=-1.48511703D-05 EMin= 1.30167756D-02 Quartic linear search produced a step of 0.07525. Iteration 1 RMS(Cart)= 0.00266208 RMS(Int)= 0.00000706 Iteration 2 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.58D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39296 -0.00171 0.00070 -0.00331 -0.00261 2.39035 R2 2.06028 0.00021 0.00048 0.00038 0.00086 2.06114 R3 2.06838 0.00034 0.00004 0.00109 0.00113 2.06951 R4 1.93169 0.00049 0.00029 0.00080 0.00109 1.93278 A1 2.06902 0.00077 0.00164 0.00411 0.00575 2.07477 A2 2.17412 0.00015 0.00022 0.00139 0.00160 2.17573 A3 2.04005 -0.00091 -0.00186 -0.00550 -0.00735 2.03269 A4 1.93878 0.00030 0.00220 -0.00020 0.00200 1.94078 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001706 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.005068 0.001800 NO RMS Displacement 0.002663 0.001200 NO Predicted change in Energy=-8.685261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021059 -0.000000 0.048190 2 7 0 -0.034624 0.000000 1.311882 3 1 0 0.901744 0.000000 1.723342 4 1 0 -0.909930 -0.000000 -0.520053 5 1 0 0.948397 -0.000000 -0.534362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.264919 0.000000 3 H 1.892549 1.022783 0.000000 4 H 1.090706 2.030307 2.883571 0.000000 5 H 1.095136 2.091638 2.258186 1.858382 0.000000 Stoichiometry CH3N Framework group CS[SG(CH3N)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056204 0.583730 0.000000 2 7 0 0.056204 -0.681189 -0.000000 3 1 0 -0.897369 -1.051030 -0.000000 4 1 0 1.011305 1.110438 0.000000 5 1 0 -0.844591 1.206539 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 198.2096165 35.0210117 29.7623916 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A' symmetry. There are 19 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 19 symmetry adapted basis functions of A" symmetry. 72 basis functions, 108 primitive gaussians, 76 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.9783469291 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.44D-03 NBF= 53 19 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 53 19 Initial guess from the checkpoint file: "/scratch/webmo-1704971/393022/Gau-2680256.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000342 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=17886912. 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) = -94.6649866605 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0041 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 6 -0.000057296 0.000000000 0.000595179 2 7 0.000008458 -0.000000000 -0.000328744 3 1 -0.000047775 -0.000000000 -0.000027192 4 1 0.000023829 0.000000000 -0.000054844 5 1 0.000072784 0.000000000 -0.000184398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595179 RMS 0.000184673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353834 RMS 0.000129122 Search for a local minimum. Step number 4 out of a maximum of 21 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= -9.81D-06 DEPred=-8.69D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 8.4853D-01 3.0552D-02 Trust test= 1.13D+00 RLast= 1.02D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.75554 R2 0.02121 0.34803 R3 0.00767 -0.00474 0.34384 R4 0.01135 0.00484 -0.00280 0.38594 A1 0.03272 -0.00053 -0.01021 0.01300 0.16121 A2 0.00230 -0.00601 -0.00332 -0.00521 -0.01274 A3 -0.03503 0.00655 0.01353 -0.00779 0.01153 A4 0.06472 0.00835 -0.00815 0.01597 0.01317 D1 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A4 D1 D2 A2 0.15744 A3 0.01530 0.13316 A4 -0.01101 -0.00216 0.19742 D1 -0.00000 -0.00000 0.00000 0.03120 D2 0.00000 0.00000 -0.00000 -0.00000 0.03120 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00235 ITU= 1 1 1 0 Eigenvalues --- 0.01308 0.03120 0.11476 0.16329 0.19527 Eigenvalues --- 0.34184 0.35035 0.38864 0.76844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-5.64506038D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14491 -0.14491 Iteration 1 RMS(Cart)= 0.00047913 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.83D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39035 -0.00035 -0.00038 -0.00019 -0.00057 2.38979 R2 2.06114 0.00001 0.00012 -0.00002 0.00010 2.06124 R3 2.06951 0.00016 0.00016 0.00039 0.00055 2.07006 R4 1.93278 -0.00005 0.00016 -0.00031 -0.00015 1.93263 A1 2.07477 0.00000 0.00083 -0.00052 0.00032 2.07508 A2 2.17573 0.00012 0.00023 0.00072 0.00095 2.17668 A3 2.03269 -0.00012 -0.00107 -0.00020 -0.00127 2.03143 A4 1.94078 -0.00001 0.00029 -0.00011 0.00018 1.94096 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.001165 0.001800 YES RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-2.822538D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2649 -DE/DX = -0.0004 ! ! R2 R(1,4) 1.0907 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0951 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.0228 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 118.8754 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.66 -DE/DX = 0.0001 ! ! A3 A(4,1,5) 116.4647 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 111.1987 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021059 -0.000000 0.048190 2 7 0 -0.034624 -0.000000 1.311882 3 1 0 0.901744 0.000000 1.723342 4 1 0 -0.909930 -0.000000 -0.520053 5 1 0 0.948397 0.000000 -0.534362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.264919 0.000000 3 H 1.892549 1.022783 0.000000 4 H 1.090706 2.030307 2.883571 0.000000 5 H 1.095136 2.091638 2.258186 1.858382 0.000000 Stoichiometry CH3N Framework group CS[SG(CH3N)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056204 0.583730 0.000000 2 7 0 0.056204 -0.681189 -0.000000 3 1 0 -0.897369 -1.051030 -0.000000 4 1 0 1.011305 1.110438 0.000000 5 1 0 -0.844591 1.206539 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 198.2096165 35.0210117 29.7623916 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31686 -10.22361 -0.91549 -0.62943 -0.51216 Alpha occ. eigenvalues -- -0.43950 -0.34362 -0.28006 Alpha virt. eigenvalues -- -0.03353 0.00548 0.02806 0.04527 0.06708 Alpha virt. eigenvalues -- 0.11544 0.13471 0.14267 0.16745 0.18055 Alpha virt. eigenvalues -- 0.22496 0.23269 0.31305 0.44847 0.46176 Alpha virt. eigenvalues -- 0.52146 0.52765 0.57169 0.58453 0.64233 Alpha virt. eigenvalues -- 0.70194 0.76368 0.77060 0.78152 0.83087 Alpha virt. eigenvalues -- 0.93789 1.01404 1.03121 1.12406 1.25030 Alpha virt. eigenvalues -- 1.29491 1.46496 1.49646 1.69713 1.72717 Alpha virt. eigenvalues -- 1.78202 1.84146 1.98235 2.03333 2.10788 Alpha virt. eigenvalues -- 2.25863 2.28931 2.60404 2.63819 2.71898 Alpha virt. eigenvalues -- 2.75550 2.80678 3.19601 3.20740 3.22121 Alpha virt. eigenvalues -- 3.27008 3.39945 3.79332 3.88609 4.03553 Alpha virt. eigenvalues -- 4.28389 4.80158 4.81702 4.95872 5.00504 Alpha virt. eigenvalues -- 5.17719 5.55125 23.96590 35.55117 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.774457 0.484974 -0.006363 0.426766 0.380595 2 N 0.484974 6.690734 0.243278 -0.089406 -0.007214 3 H -0.006363 0.243278 0.580959 0.016899 -0.031507 4 H 0.426766 -0.089406 0.016899 0.614139 -0.070746 5 H 0.380595 -0.007214 -0.031507 -0.070746 0.645159 Mulliken charges: 1 1 C -0.060429 2 N -0.322367 3 H 0.196735 4 H 0.102348 5 H 0.083713 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.125632 2 N -0.125632 Electronic spatial extent (au): = 70.3605 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4434 Y= 1.5265 Z= 0.0000 Tot= 2.1009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8431 YY= -12.9131 ZZ= -13.8350 XY= 2.1365 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0207 YY= -0.0494 ZZ= -0.9713 XY= 2.1365 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8815 YYY= 1.2540 ZZZ= 0.0000 XYY= -2.5521 XXY= 0.4117 XXZ= 0.0000 XZZ= -0.4656 YZZ= -0.0188 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6734 YYYY= -58.2098 ZZZZ= -15.0869 XXXY= 0.9261 XXXZ= 0.0000 YYYX= 1.8276 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -12.0471 XXZZ= -6.8316 YYZZ= -12.4459 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1458 N-N= 3.297834692912D+01 E-N=-2.864308536131D+02 KE= 9.427469800591D+01 Symmetry A' KE= 9.157187474621D+01 Symmetry A" KE= 2.702823259699D+00 B after Tr= -0.006614 0.000000 -0.040879 Rot= 0.999969 -0.000000 -0.007817 0.000000 Ang= -0.90 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Variables: B1=1.26491906 B2=1.0227828 B3=1.09070606 B4=1.09513581 A1=111.19865553 A2=118.87535728 A3=124.65995964 D1=180. D2=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H3N1\ESSELMAN\09-Jul- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CH3N methanimine\\0,1\C,0.021 0591292,0.,0.0481896261\N,-0.0346238967,0.,1.3118824785\H,0.9017443654 ,0.,1.7233422461\H,-0.9099298511,0.,-0.5200525941\H,0.9483974352,0.,-0 .5343617565\\Version=ES64L-G16RevC.01\State=1-A'\HF=-94.6649867\RMSD=4 .426e-09\RMSF=1.847e-04\Dipole=0.5937797,0.,-0.5749844\Quadrupole=0.61 75795,-0.7221142,0.1045347,0.,1.6172618,0.\PG=CS [SG(C1H3N1)]\\@ The archive entry for this job was punched. DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 9 08:33:01 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/393022/Gau-2680256.chk" ---------------- CH3N methanimine ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0210591292,0.,0.0481896261 N,0,-0.0346238967,0.,1.3118824785 H,0,0.9017443654,0.,1.7233422461 H,0,-0.9099298511,0.,-0.5200525941 H,0,0.9483974352,0.,-0.5343617565 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2649 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0907 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0228 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.8754 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 124.66 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 116.4647 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.1987 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021059 -0.000000 0.048190 2 7 0 -0.034624 0.000000 1.311882 3 1 0 0.901744 0.000000 1.723342 4 1 0 -0.909930 -0.000000 -0.520053 5 1 0 0.948397 0.000000 -0.534362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.264919 0.000000 3 H 1.892549 1.022783 0.000000 4 H 1.090706 2.030307 2.883571 0.000000 5 H 1.095136 2.091638 2.258186 1.858382 0.000000 Stoichiometry CH3N Framework group CS[SG(CH3N)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056204 0.583730 -0.000000 2 7 0 0.056204 -0.681189 0.000000 3 1 0 -0.897369 -1.051030 -0.000000 4 1 0 1.011305 1.110438 0.000000 5 1 0 -0.844591 1.206539 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 198.2096165 35.0210117 29.7623916 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A' symmetry. There are 19 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 19 symmetry adapted basis functions of A" symmetry. 72 basis functions, 108 primitive gaussians, 76 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.9783469291 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.44D-03 NBF= 53 19 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 53 19 Initial guess from the checkpoint file: "/scratch/webmo-1704971/393022/Gau-2680256.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 (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=17886912. 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) = -94.6649866605 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 72 NOA= 8 NOB= 8 NVA= 64 NVB= 64 **** Warning!!: The largest alpha MO coefficient is 0.11161054D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=17835532. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 2.84D-15 5.56D-09 XBig12= 2.64D+01 4.04D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.84D-15 5.56D-09 XBig12= 4.96D+00 5.58D-01. 15 vectors produced by pass 2 Test12= 2.84D-15 5.56D-09 XBig12= 6.39D-02 6.40D-02. 15 vectors produced by pass 3 Test12= 2.84D-15 5.56D-09 XBig12= 1.39D-04 2.70D-03. 15 vectors produced by pass 4 Test12= 2.84D-15 5.56D-09 XBig12= 2.01D-07 1.10D-04. 10 vectors produced by pass 5 Test12= 2.84D-15 5.56D-09 XBig12= 1.47D-10 2.45D-06. 3 vectors produced by pass 6 Test12= 2.84D-15 5.56D-09 XBig12= 8.21D-14 7.14D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 88 with 15 vectors. Isotropic polarizability for W= 0.000000 21.10 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") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31686 -10.22361 -0.91549 -0.62943 -0.51216 Alpha occ. eigenvalues -- -0.43950 -0.34362 -0.28006 Alpha virt. eigenvalues -- -0.03353 0.00548 0.02806 0.04527 0.06708 Alpha virt. eigenvalues -- 0.11544 0.13471 0.14267 0.16745 0.18055 Alpha virt. eigenvalues -- 0.22496 0.23269 0.31305 0.44847 0.46176 Alpha virt. eigenvalues -- 0.52146 0.52765 0.57169 0.58453 0.64233 Alpha virt. eigenvalues -- 0.70194 0.76368 0.77060 0.78152 0.83087 Alpha virt. eigenvalues -- 0.93789 1.01404 1.03121 1.12406 1.25030 Alpha virt. eigenvalues -- 1.29491 1.46496 1.49646 1.69713 1.72717 Alpha virt. eigenvalues -- 1.78202 1.84146 1.98235 2.03333 2.10788 Alpha virt. eigenvalues -- 2.25863 2.28931 2.60404 2.63819 2.71898 Alpha virt. eigenvalues -- 2.75549 2.80678 3.19601 3.20740 3.22121 Alpha virt. eigenvalues -- 3.27008 3.39945 3.79332 3.88609 4.03553 Alpha virt. eigenvalues -- 4.28389 4.80158 4.81702 4.95872 5.00504 Alpha virt. eigenvalues -- 5.17719 5.55125 23.96590 35.55117 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.774457 0.484974 -0.006363 0.426766 0.380595 2 N 0.484974 6.690734 0.243278 -0.089406 -0.007214 3 H -0.006363 0.243278 0.580959 0.016899 -0.031507 4 H 0.426766 -0.089406 0.016899 0.614139 -0.070746 5 H 0.380595 -0.007214 -0.031507 -0.070746 0.645159 Mulliken charges: 1 1 C -0.060429 2 N -0.322366 3 H 0.196735 4 H 0.102348 5 H 0.083713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.125632 2 N -0.125632 APT charges: 1 1 C 0.304355 2 N -0.444475 3 H 0.149855 4 H -0.003704 5 H -0.006030 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.294621 2 N -0.294621 Electronic spatial extent (au): = 70.3605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4434 Y= 1.5265 Z= -0.0000 Tot= 2.1009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8431 YY= -12.9131 ZZ= -13.8350 XY= 2.1365 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0207 YY= -0.0494 ZZ= -0.9713 XY= 2.1365 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8815 YYY= 1.2540 ZZZ= -0.0000 XYY= -2.5521 XXY= 0.4117 XXZ= -0.0000 XZZ= -0.4656 YZZ= -0.0188 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6734 YYYY= -58.2098 ZZZZ= -15.0869 XXXY= 0.9261 XXXZ= -0.0000 YYYX= 1.8276 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -12.0471 XXZZ= -6.8316 YYZZ= -12.4459 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.1458 N-N= 3.297834692912D+01 E-N=-2.864308533859D+02 KE= 9.427469789932D+01 Symmetry A' KE= 9.157187469683D+01 Symmetry A" KE= 2.702823202485D+00 Exact polarizability: 20.126 0.794 28.409 0.000 -0.000 14.754 Approx polarizability: 25.670 1.298 42.292 0.000 -0.000 19.541 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -15.5107 -0.0013 -0.0012 -0.0009 15.7910 20.3805 Low frequencies --- 1075.8839 1094.3205 1160.8359 Diagonal vibrational polarizability: 0.1325685 1.7682095 1.2999995 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 -- 1075.8838 1094.3200 1160.8358 Red. masses -- 1.0734 1.3645 1.0713 Frc consts -- 0.7321 0.9627 0.8506 IR Inten -- 34.4190 16.9935 45.9735 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.00 -0.00 0.00 -0.17 0.00 -0.00 -0.00 2 7 -0.01 -0.03 0.00 0.00 0.00 0.05 -0.00 0.00 -0.07 3 1 -0.26 0.61 -0.00 0.00 -0.00 -0.07 0.00 0.00 0.80 4 1 -0.20 0.46 0.00 0.00 -0.00 0.64 0.00 -0.00 0.51 5 1 -0.25 -0.49 0.00 0.00 0.00 0.75 -0.00 -0.00 -0.30 4 5 6 A' A' A' Frequencies -- 1373.7058 1489.3622 1703.7121 Red. masses -- 1.4014 1.1922 4.3392 Frc consts -- 1.5581 1.5581 7.4208 IR Inten -- 39.2518 7.0946 23.6899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.00 0.01 0.04 -0.00 0.02 0.44 -0.00 2 7 0.11 -0.06 -0.00 -0.01 -0.11 -0.00 -0.01 -0.31 -0.00 3 1 -0.24 0.75 0.00 -0.02 -0.10 0.00 -0.09 -0.23 0.00 4 1 0.07 -0.39 0.00 -0.31 0.66 0.00 0.44 -0.32 0.00 5 1 0.15 0.41 -0.00 0.34 0.57 -0.00 -0.50 -0.33 -0.00 7 8 9 A' A' A' Frequencies -- 3013.9266 3111.0475 3430.8401 Red. masses -- 1.0588 1.1109 1.0753 Frc consts -- 5.6667 6.3349 7.4572 IR Inten -- 51.6508 28.9739 0.6648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.00 -0.09 -0.02 -0.00 -0.01 0.01 -0.00 2 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.03 -0.00 3 1 -0.03 -0.02 0.00 -0.05 -0.01 0.00 0.92 0.38 0.00 4 1 -0.38 -0.19 0.00 0.80 0.44 0.00 0.03 0.01 0.00 5 1 0.76 -0.49 -0.00 0.33 -0.23 -0.00 0.04 -0.02 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Molecular mass: 29.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 9.105215 51.533097 60.638312 X 0.079736 0.996816 0.000000 Y 0.996816 -0.079736 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 9.51256 1.68074 1.42837 Rotational constants (GHZ): 198.20962 35.02101 29.76239 Zero-point vibrational energy 104395.9 (Joules/Mol) 24.95122 (Kcal/Mol) Vibrational temperatures: 1547.96 1574.48 1670.18 1976.46 2142.86 (Kelvin) 2451.26 4336.37 4476.10 4936.21 Zero-point correction= 0.039762 (Hartree/Particle) Thermal correction to Energy= 0.042683 Thermal correction to Enthalpy= 0.043627 Thermal correction to Gibbs Free Energy= 0.017855 Sum of electronic and zero-point Energies= -94.625224 Sum of electronic and thermal Energies= -94.622304 Sum of electronic and thermal Enthalpies= -94.621360 Sum of electronic and thermal Free Energies= -94.647132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 26.784 7.010 54.243 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.031 Rotational 0.889 2.981 17.993 Vibrational 25.006 1.048 0.219 Q Log10(Q) Ln(Q) Total Bot 0.612977D-08 -8.212556 -18.910109 Total V=0 0.119349D+11 10.076818 23.202730 Vib (Bot) 0.522263D-18 -18.282110 -42.096115 Vib (V=0) 0.101687D+01 0.007263 0.016725 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.614677D+07 6.788647 15.631437 Rotational 0.190945D+04 3.280907 7.554568 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057322 0.000000000 0.000595197 2 7 0.000008444 -0.000000000 -0.000328742 3 1 -0.000047762 -0.000000000 -0.000027189 4 1 0.000023830 -0.000000000 -0.000054851 5 1 0.000072809 -0.000000000 -0.000184414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595197 RMS 0.000184679 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000353830 RMS 0.000129124 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 R3 R4 A1 R1 0.73139 R2 0.02275 0.33891 R3 0.01982 0.00394 0.32520 R4 0.00129 -0.00075 0.00254 0.41937 A1 0.02104 0.00436 -0.01031 0.00978 0.10415 A2 0.01038 -0.01128 0.00071 -0.00926 -0.06365 A3 -0.03142 0.00692 0.00960 -0.00052 -0.04049 A4 0.06732 0.00336 -0.00659 0.02273 0.01101 D1 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 A2 A3 A4 D1 D2 A2 0.10275 A3 -0.03910 0.07959 A4 -0.00716 -0.00385 0.19458 D1 -0.00000 0.00000 -0.00000 0.03577 D2 0.00000 -0.00000 0.00000 0.01813 0.02898 D3 0.00000 -0.00000 0.00000 -0.01622 0.00997 D3 D3 0.02406 ITU= 0 Eigenvalues --- 0.03615 0.05266 0.11574 0.16073 0.18778 Eigenvalues --- 0.32565 0.33940 0.42227 0.74437 Angle between quadratic step and forces= 41.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047262 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.46D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39035 -0.00035 0.00000 -0.00059 -0.00059 2.38976 R2 2.06114 0.00001 0.00000 0.00011 0.00011 2.06124 R3 2.06951 0.00016 0.00000 0.00057 0.00057 2.07008 R4 1.93278 -0.00005 0.00000 -0.00013 -0.00013 1.93265 A1 2.07477 0.00000 0.00000 0.00027 0.00027 2.07504 A2 2.17573 0.00012 0.00000 0.00095 0.00095 2.17668 A3 2.03269 -0.00012 0.00000 -0.00123 -0.00123 2.03147 A4 1.94078 -0.00001 0.00000 0.00018 0.00018 1.94096 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.001164 0.001800 YES RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-2.861027D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2649 -DE/DX = -0.0004 ! ! R2 R(1,4) 1.0907 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0951 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.0228 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 118.8754 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.66 -DE/DX = 0.0001 ! ! A3 A(4,1,5) 116.4647 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 111.1987 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.826547D+00 0.210087D+01 0.700776D+01 x 0.593779D+00 0.150924D+01 0.503427D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.574984D+00 -0.146146D+01 -0.487492D+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 0.210962D+02 0.312613D+01 0.347829D+01 aniso 0.119943D+02 0.177737D+01 0.197759D+01 xx 0.200718D+02 0.297434D+01 0.330940D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.147537D+02 0.218628D+01 0.243256D+01 zx 0.426623D+00 0.632190D-01 0.703406D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.284629D+02 0.421777D+01 0.469290D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.09310379 0.00000000 -0.03476025 7 1.73543181 -0.00000000 -1.77157763 1 3.52494012 -0.00000000 -1.04130635 1 -1.90217324 0.00000000 -0.55162587 1 0.52132044 0.00000000 1.98995916 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.826547D+00 0.210087D+01 0.700776D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.826547D+00 0.210087D+01 0.700776D+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 0.210962D+02 0.312613D+01 0.347829D+01 aniso 0.119943D+02 0.177737D+01 0.197759D+01 xx 0.248287D+02 0.367923D+01 0.409370D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.147537D+02 0.218628D+01 0.243256D+01 zx -0.417965D+01 -0.619361D+00 -0.689132D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.237061D+02 0.351288D+01 0.390860D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1\ESSELMAN\09-Jul- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\CH3N methanimine\\0,1\C,0.0210591292,0.,0.0481896261\N,-0 .0346238967,0.,1.3118824785\H,0.9017443654,0.,1.7233422461\H,-0.909929 8511,0.,-0.5200525941\H,0.9483974352,0.,-0.5343617565\\Version=ES64L-G 16RevC.01\State=1-A'\HF=-94.6649867\RMSD=1.556e-09\RMSF=1.847e-04\Zero Point=0.0397623\Thermal=0.0426829\ETot=-94.6223038\HTot=-94.6213596\GT ot=-94.647132\Dipole=0.5937794,0.,-0.574984\DipoleDeriv=0.4271638,0.,- 0.0056057,0.,-0.0583959,0.,-0.0037624,0.,0.5442972,-0.2162185,0.,0.080 8036,0.,-0.4492303,0.,-0.0037746,0.,-0.6679766,-0.0211184,0.,-0.118653 6,0.,0.2470639,0.,-0.0162123,0.,0.2236184,-0.0760194,0.,-0.096894,0.,0 .0914946,0.,-0.0523055,0.,-0.0265875,-0.1138074,0.,0.1403497,0.,0.1690 676,0.,0.0760548,0.,-0.0733514\Polar=20.0718492,0.,14.7537392,0.426622 8,0.,28.4629283\Quadrupole=0.6175795,-0.7221143,0.1045348,0.,1.6172618 ,0.\PG=CS [SG(C1H3N1)]\NImag=0\\0.63093612,0.,0.14028904,0.01140901,0. ,0.89649693,-0.11609178,0.,-0.01786828,0.45259618,0.,-0.04806184,0.,0. ,0.06329765,0.04334158,0.,-0.63928719,0.11309174,0.,0.78416441,-0.0058 3814,0.,0.01380617,-0.35323027,0.,-0.15614533,0.35127345,0.,0.00324753 ,0.,0.,-0.03922801,0.,0.,0.03112821,-0.04896995,0.,-0.03243236,-0.0954 9688,0.,-0.08567266,0.14321279,0.,0.12021209,-0.26054013,0.,-0.1050810 2,0.01014776,0.,-0.00731751,0.00278716,0.,0.00172573,0.26491586,0.,-0. 04468226,0.,0.,-0.00851485,0.,0.,0.01833855,0.,0.,0.02634790,-0.100910 94,0.,-0.11018591,-0.03261738,0.,-0.02982797,-0.00189873,0.,-0.0053019 6,0.12244789,0.,0.13630579,-0.24846606,0.,0.09773413,0.00657813,0.,0.0 0702953,0.00500781,0.,-0.00047169,-0.01731064,0.,0.01297915,0.25419077 ,0.,-0.05079246,0.,0.,0.03250704,0.,0.,-0.01348627,0.,0.,0.00851067,0. ,0.,0.02326102,0.09513031,0.,-0.11459147,0.03289080,0.,-0.02937659,0.0 0102510,0.,0.00319489,-0.01177509,0.,0.00901006,-0.11727112,0.,0.13176 310\\0.00005732,0.,-0.00059520,-0.00000844,0.,0.00032874,0.00004776,0. ,0.00002719,-0.00002383,0.,0.00005485,-0.00007281,0.,0.00018441\\\@ The archive entry for this job was punched. TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 57.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 9 08:33:05 2026.