Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395480/Gau-1513260.inp" -scrdir="/scratch/webmo-1704971/395480/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1513261. 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 4-Aug-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; ---------------------- CH4N(+1) methaniminium ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.292 B2 1.07 B3 1.07 B4 1.09 B5 1.09 A1 120. A2 120. A3 120. A4 120. D1 180. D2 0. D3 180. 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(1,5) 1.09 estimate D2E/DX2 ! ! R3 R(1,6) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,4) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 0.0 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= 25 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 -0.926647 0.000000 1.827000 5 1 0 0.943968 0.000000 -0.545000 6 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 2.048561 1.070000 1.853294 0.000000 5 H 1.090000 2.065344 2.372063 3.020858 0.000000 6 H 1.090000 2.065344 3.020858 2.372063 1.887935 6 6 H 0.000000 Stoichiometry CH4N(1+) Framework group C2V[C2(CN),SGV(H4)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.682824 2 7 0 0.000000 0.000000 0.609176 3 1 0 0.000000 0.926647 1.144176 4 1 0 -0.000000 -0.926647 1.144176 5 1 0 0.000000 0.943968 -1.227824 6 1 0 -0.000000 -0.943968 -1.227824 --------------------------------------------------------------------- Rotational constants (GHZ): 143.2933575 30.6885776 25.2754363 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 38.0011675072 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 1.57D-03 NBF= 36 6 14 22 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 36 6 14 22 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 (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=19251875. 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) = -95.0026655130 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.66761 -10.52773 -1.23405 -0.93853 -0.83584 Alpha occ. eigenvalues -- -0.78209 -0.67754 -0.64907 Alpha virt. eigenvalues -- -0.32601 -0.21116 -0.16961 -0.15006 -0.10640 Alpha virt. eigenvalues -- -0.09266 -0.07989 -0.07827 -0.04405 -0.03550 Alpha virt. eigenvalues -- -0.02657 0.03068 0.06120 0.07281 0.22148 Alpha virt. eigenvalues -- 0.24226 0.26666 0.29287 0.29947 0.30553 Alpha virt. eigenvalues -- 0.31098 0.41878 0.46406 0.48146 0.50535 Alpha virt. eigenvalues -- 0.54557 0.63386 0.64770 0.67363 0.78368 Alpha virt. eigenvalues -- 0.80247 0.98775 1.03794 1.15549 1.16247 Alpha virt. eigenvalues -- 1.38056 1.42703 1.42742 1.44274 1.45903 Alpha virt. eigenvalues -- 1.70190 1.74836 1.82356 1.83368 1.99724 Alpha virt. eigenvalues -- 2.02821 2.27063 2.29714 2.36478 2.43096 Alpha virt. eigenvalues -- 2.46795 2.57193 2.69919 2.91817 2.94892 Alpha virt. eigenvalues -- 3.02652 3.08367 3.08697 3.51553 3.54356 Alpha virt. eigenvalues -- 3.77938 4.40766 4.52448 4.56055 4.61543 Alpha virt. eigenvalues -- 4.82792 5.05066 5.21262 23.64085 35.19328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.689499 0.500898 -0.019241 -0.019241 0.401871 0.401871 2 N 0.500898 5.963112 0.353699 0.353699 -0.026825 -0.026825 3 H -0.019241 0.353699 0.353259 -0.011762 -0.004530 0.003232 4 H -0.019241 0.353699 -0.011762 0.353259 0.003232 -0.004530 5 H 0.401871 -0.026825 -0.004530 0.003232 0.431214 -0.016324 6 H 0.401871 -0.026825 0.003232 -0.004530 -0.016324 0.431214 Mulliken charges: 1 1 C 0.044344 2 N -0.117756 3 H 0.325344 4 H 0.325344 5 H 0.211362 6 H 0.211362 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.467068 2 N 0.532932 Electronic spatial extent (au): = 69.6247 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.4255 Tot= 0.4255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3503 YY= -6.8493 ZZ= -4.6669 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3948 YY= 1.1062 ZZ= 3.2886 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.8935 XYY= -0.0000 XXY= -0.0000 XXZ= 0.1075 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.9660 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.0559 YYYY= -14.3445 ZZZZ= -41.0447 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -5.4375 XXZZ= -10.5542 YYZZ= -3.6991 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 3.800116750717D+01 E-N=-2.919277614322D+02 KE= 9.439020557038D+01 Symmetry A1 KE= 8.636272328133D+01 Symmetry A2 KE= 2.356563374415D-34 Symmetry B1 KE= 3.001848715291D+00 Symmetry B2 KE= 5.025633573759D+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 0.000000000 0.000000000 0.019868553 2 7 0.000000000 0.000000000 0.002129697 3 1 -0.034212007 -0.000000000 -0.013665438 4 1 0.034212007 -0.000000000 -0.013665438 5 1 -0.002093214 -0.000000000 0.002666312 6 1 0.002093214 -0.000000000 0.002666312 ------------------------------------------------------------------- Cartesian Forces: Max 0.034212007 RMS 0.013200774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036461186 RMS 0.015042113 Search for a local minimum. Step number 1 out of a maximum of 25 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 R5 R1 0.69465 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.00000 0.00000 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 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 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 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 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 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03120 D2 0.00000 0.00000 0.03120 D3 0.00000 0.00000 0.00000 0.03120 D4 0.00000 0.00000 0.00000 0.00000 0.03120 ITU= 0 Eigenvalues --- 0.03120 0.03120 0.03120 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.34813 0.34813 0.37230 Eigenvalues --- 0.37230 0.69465 RFO step: Lambda=-8.41902306D-03 EMin= 3.12041334D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04157891 RMS(Int)= 0.00067668 Iteration 2 RMS(Cart)= 0.00063032 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.62D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44153 -0.02520 0.00000 -0.03584 -0.03584 2.40568 R2 2.05980 -0.00315 0.00000 -0.00882 -0.00882 2.05098 R3 2.05980 -0.00315 0.00000 -0.00882 -0.00882 2.05098 R4 2.02201 -0.03646 0.00000 -0.09577 -0.09577 1.92624 R5 2.02201 -0.03646 0.00000 -0.09577 -0.09577 1.92624 A1 2.09440 -0.00087 0.00000 -0.00515 -0.00515 2.08925 A2 2.09440 -0.00087 0.00000 -0.00515 -0.00515 2.08925 A3 2.09440 0.00173 0.00000 0.01029 0.01029 2.10469 A4 2.09440 0.00355 0.00000 0.02110 0.02110 2.11549 A5 2.09440 0.00355 0.00000 0.02110 0.02110 2.11549 A6 2.09440 -0.00711 0.00000 -0.04219 -0.04219 2.05220 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.036461 0.000450 NO RMS Force 0.015042 0.000300 NO Maximum Displacement 0.103626 0.001800 NO RMS Displacement 0.041645 0.001200 NO Predicted change in Energy=-4.304703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.009368 2 7 0 -0.000000 0.000000 1.282400 3 1 0 0.871811 -0.000000 1.810568 4 1 0 -0.871811 0.000000 1.810568 5 1 0 0.942705 -0.000000 -0.528452 6 1 0 -0.942705 0.000000 -0.528452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.273032 0.000000 3 H 2.001094 1.019321 0.000000 4 H 2.001094 1.019321 1.743622 0.000000 5 H 1.085331 2.041538 2.340095 2.960318 0.000000 6 H 1.085331 2.041538 2.960318 2.340095 1.885409 6 6 H 0.000000 Stoichiometry CH4N(1+) Framework group C2V[C2(CN),SGV(H4)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.672822 2 7 0 -0.000000 0.000000 0.600209 3 1 0 0.000000 0.871811 1.128378 4 1 0 -0.000000 -0.871811 1.128378 5 1 0 0.000000 0.942705 -1.210643 6 1 0 -0.000000 -0.942705 -1.210643 --------------------------------------------------------------------- Rotational constants (GHZ): 152.0716594 31.5928062 26.1584104 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 38.7737367312 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 1.47D-03 NBF= 36 6 14 22 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 36 6 14 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395480/Gau-1513261.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 (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) 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=19251875. 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) = -95.0071404767 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 0.000000000 0.000000000 0.000166391 2 7 -0.000000000 0.000000000 -0.003377683 3 1 -0.000839466 -0.000000000 0.001652395 4 1 0.000839466 -0.000000000 0.001652395 5 1 -0.000009645 -0.000000000 -0.000046749 6 1 0.000009645 -0.000000000 -0.000046749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003377683 RMS 0.001008608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002373440 RMS 0.000752753 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-03 DEPred=-4.30D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D-01 4.5113D-01 Trust test= 1.04D+00 RLast= 1.50D-01 DXMaxT set to 4.51D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.69544 R2 0.00028 0.34818 R3 0.00028 0.00006 0.34818 R4 0.00300 0.00064 0.00064 0.37931 R5 0.00300 0.00064 0.00064 0.00701 0.37931 A1 0.00023 0.00003 0.00003 0.00039 0.00039 A2 0.00023 0.00003 0.00003 0.00039 0.00039 A3 -0.00046 -0.00007 -0.00007 -0.00079 -0.00079 A4 0.00304 0.00036 0.00036 0.00418 0.00418 A5 0.00304 0.00036 0.00036 0.00418 0.00418 A6 -0.00609 -0.00072 -0.00072 -0.00837 -0.00837 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 D4 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.16001 A2 0.00001 0.16001 A3 -0.00003 -0.00003 0.16006 A4 0.00008 0.00008 -0.00016 0.15929 A5 0.00008 0.00008 -0.00016 -0.00071 0.15929 A6 -0.00016 -0.00016 0.00033 0.00142 0.00142 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 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15716 D1 0.00000 0.03120 D2 0.00000 0.00000 0.03120 D3 0.00000 0.00000 0.00000 0.03120 D4 -0.00000 -0.00000 -0.00000 -0.00000 0.03120 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03120 0.03120 0.03120 0.15470 0.16000 Eigenvalues --- 0.16000 0.16011 0.34813 0.34820 0.37230 Eigenvalues --- 0.38722 0.69560 RFO step: Lambda=-5.15016889D-05 EMin= 3.12041334D-02 Quartic linear search produced a step of 0.01309. Iteration 1 RMS(Cart)= 0.00459199 RMS(Int)= 0.00001989 Iteration 2 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.75D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40568 -0.00007 -0.00047 0.00020 -0.00027 2.40542 R2 2.05098 0.00001 -0.00012 0.00013 0.00001 2.05099 R3 2.05098 0.00001 -0.00012 0.00013 0.00001 2.05099 R4 1.92624 0.00014 -0.00125 0.00130 0.00005 1.92629 R5 1.92624 0.00014 -0.00125 0.00130 0.00005 1.92629 A1 2.08925 0.00003 -0.00007 0.00026 0.00019 2.08944 A2 2.08925 0.00003 -0.00007 0.00026 0.00019 2.08944 A3 2.10469 -0.00006 0.00013 -0.00052 -0.00039 2.10430 A4 2.11549 0.00119 0.00028 0.00724 0.00752 2.12301 A5 2.11549 0.00119 0.00028 0.00724 0.00752 2.12301 A6 2.05220 -0.00237 -0.00055 -0.01449 -0.01504 2.03716 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002373 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.008243 0.001800 NO RMS Displacement 0.004595 0.001200 NO Predicted change in Energy=-2.716163D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.007316 2 7 0 -0.000000 0.000000 1.280207 3 1 0 0.867837 -0.000000 1.814931 4 1 0 -0.867837 0.000000 1.814931 5 1 0 0.942607 -0.000000 -0.530692 6 1 0 -0.942607 0.000000 -0.530692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.272891 0.000000 3 H 2.005147 1.019348 0.000000 4 H 2.005147 1.019348 1.735675 0.000000 5 H 1.085339 2.041534 2.346814 2.963048 0.000000 6 H 1.085339 2.041534 2.963048 2.346814 1.885214 6 6 H 0.000000 Stoichiometry CH4N(1+) Framework group C2V[C2(CN),SGV(H4)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.673497 2 7 0 0.000000 0.000000 0.599394 3 1 0 0.000000 0.867837 1.134118 4 1 0 -0.000000 -0.867837 1.134118 5 1 0 0.000000 0.942607 -1.211505 6 1 0 -0.000000 -0.942607 -1.211505 --------------------------------------------------------------------- Rotational constants (GHZ): 152.7290566 31.5382061 26.1402942 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 38.7688160454 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 1.47D-03 NBF= 36 6 14 22 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 36 6 14 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395480/Gau-1513261.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 (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=19251875. 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) = -95.0071736449 A.U. after 7 cycles NFock= 7 Conv=0.17D-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 0.000000000 0.000000000 0.000446975 2 7 -0.000000000 0.000000000 -0.001490262 3 1 -0.000023875 -0.000000000 0.000494108 4 1 0.000023875 -0.000000000 0.000494108 5 1 0.000032706 -0.000000000 0.000027536 6 1 -0.000032706 -0.000000000 0.000027536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001490262 RMS 0.000402337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556299 RMS 0.000235984 Search for a local minimum. Step number 3 out of a maximum of 25 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 DE= -3.32D-05 DEPred=-2.72D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 7.5871D-01 5.5285D-02 Trust test= 1.22D+00 RLast= 1.84D-02 DXMaxT set to 4.51D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.69719 R2 0.00017 0.34819 R3 0.00017 0.00006 0.34819 R4 0.00087 0.00073 0.00073 0.38104 R5 0.00087 0.00073 0.00073 0.00874 0.38104 A1 0.00073 0.00001 0.00001 0.00001 0.00001 A2 0.00073 0.00001 0.00001 0.00001 0.00001 A3 -0.00146 -0.00002 -0.00002 -0.00001 -0.00001 A4 0.01359 -0.00011 -0.00011 -0.00267 -0.00267 A5 0.01359 -0.00011 -0.00011 -0.00267 -0.00267 A6 -0.02719 0.00022 0.00022 0.00534 0.00534 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 D4 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.16007 A2 0.00007 0.16007 A3 -0.00014 -0.00014 0.16027 A4 0.00061 0.00061 -0.00122 0.15354 A5 0.00061 0.00061 -0.00122 -0.00646 0.15354 A6 -0.00122 -0.00122 0.00244 0.01292 0.01292 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 D4 0.00000 0.00000 -0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.13416 D1 0.00000 0.03120 D2 -0.00000 -0.00000 0.03120 D3 0.00000 0.00000 -0.00000 0.03120 D4 -0.00000 -0.00000 0.00000 -0.00000 0.03120 ITU= 1 1 0 Eigenvalues --- 0.03120 0.03120 0.03120 0.11870 0.16000 Eigenvalues --- 0.16000 0.16070 0.34813 0.34820 0.37230 Eigenvalues --- 0.39014 0.69912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.96572471D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32512 -0.32512 Iteration 1 RMS(Cart)= 0.00126913 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.28D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40542 -0.00050 -0.00009 -0.00092 -0.00101 2.40441 R2 2.05099 0.00001 0.00000 0.00004 0.00004 2.05104 R3 2.05099 0.00001 0.00000 0.00004 0.00004 2.05104 R4 1.92629 0.00024 0.00002 0.00070 0.00072 1.92700 R5 1.92629 0.00024 0.00002 0.00070 0.00072 1.92700 A1 2.08944 -0.00003 0.00006 -0.00029 -0.00022 2.08922 A2 2.08944 -0.00003 0.00006 -0.00029 -0.00022 2.08922 A3 2.10430 0.00005 -0.00013 0.00057 0.00044 2.10474 A4 2.12301 0.00028 0.00244 0.00000 0.00245 2.12546 A5 2.12301 0.00028 0.00244 0.00000 0.00245 2.12546 A6 2.03716 -0.00056 -0.00489 -0.00000 -0.00489 2.03227 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.002295 0.001800 NO RMS Displacement 0.001270 0.001200 NO Predicted change in Energy=-2.482945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.006743 2 7 0 0.000000 0.000000 1.279102 3 1 0 0.866849 -0.000000 1.816145 4 1 0 -0.866849 0.000000 1.816145 5 1 0 0.942747 -0.000000 -0.531067 6 1 0 -0.942747 0.000000 -0.531067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.272359 0.000000 3 H 2.006331 1.019727 0.000000 4 H 2.006331 1.019727 1.733698 0.000000 5 H 1.085362 2.040951 2.348439 2.963788 0.000000 6 H 1.085362 2.040951 2.963788 2.348439 1.885494 6 6 H 0.000000 Stoichiometry CH4N(1+) Framework group C2V[C2(CN),SGV(H4)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.673511 2 7 0 0.000000 0.000000 0.598847 3 1 0 0.000000 0.866849 1.135891 4 1 0 -0.000000 -0.866849 1.135891 5 1 0 0.000000 0.942747 -1.211321 6 1 0 -0.000000 -0.942747 -1.211321 --------------------------------------------------------------------- Rotational constants (GHZ): 152.8641116 31.5415328 26.1465337 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 38.7723724368 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 1.47D-03 NBF= 36 6 14 22 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 36 6 14 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395480/Gau-1513261.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 (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=19251875. 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) = -95.0071760807 A.U. after 6 cycles NFock= 6 Conv=0.50D-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 -0.000000000 0.000000000 -0.000038411 2 7 -0.000000000 0.000000000 0.000073053 3 1 -0.000021855 -0.000000000 -0.000015398 4 1 0.000021855 -0.000000000 -0.000015398 5 1 0.000001646 -0.000000000 -0.000001923 6 1 -0.000001646 -0.000000000 -0.000001923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073053 RMS 0.000021415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042257 RMS 0.000014674 Search for a local minimum. Step number 4 out of a maximum of 25 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= -2.44D-06 DEPred=-2.48D-06 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 6.18D-03 DXNew= 7.5871D-01 1.8545D-02 Trust test= 9.81D-01 RLast= 6.18D-03 DXMaxT set to 4.51D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.71387 R2 0.00083 0.34816 R3 0.00083 0.00003 0.34816 R4 0.00268 0.00032 0.00032 0.37766 R5 0.00268 0.00032 0.00032 0.00536 0.37766 A1 0.00145 0.00006 0.00006 0.00031 0.00031 A2 0.00145 0.00006 0.00006 0.00031 0.00031 A3 -0.00291 -0.00012 -0.00012 -0.00062 -0.00062 A4 0.01174 -0.00019 -0.00019 -0.00037 -0.00037 A5 0.01174 -0.00019 -0.00019 -0.00037 -0.00037 A6 -0.02348 0.00037 0.00037 0.00073 0.00073 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 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16010 A2 0.00010 0.16010 A3 -0.00020 -0.00020 0.16039 A4 0.00059 0.00059 -0.00118 0.15326 A5 0.00059 0.00059 -0.00118 -0.00674 0.15326 A6 -0.00118 -0.00118 0.00237 0.01349 0.01349 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 D4 0.00000 0.00000 -0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.13303 D1 0.00000 0.03120 D2 -0.00000 -0.00000 0.03120 D3 0.00000 0.00000 -0.00000 0.03120 D4 -0.00000 -0.00000 0.00000 -0.00000 0.03120 ITU= 1 1 1 0 Eigenvalues --- 0.03120 0.03120 0.03120 0.11788 0.16000 Eigenvalues --- 0.16000 0.16083 0.34813 0.34817 0.37230 Eigenvalues --- 0.38301 0.71533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.19884895D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93355 0.08581 -0.01936 Iteration 1 RMS(Cart)= 0.00002068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.77D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40441 0.00004 0.00006 -0.00000 0.00006 2.40447 R2 2.05104 0.00000 -0.00000 0.00001 0.00001 2.05104 R3 2.05104 0.00000 -0.00000 0.00001 0.00001 2.05104 R4 1.92700 -0.00003 -0.00005 -0.00002 -0.00006 1.92694 R5 1.92700 -0.00003 -0.00005 -0.00002 -0.00006 1.92694 A1 2.08922 0.00000 0.00002 -0.00001 0.00000 2.08922 A2 2.08922 0.00000 0.00002 -0.00001 0.00000 2.08922 A3 2.10474 -0.00000 -0.00004 0.00003 -0.00001 2.10474 A4 2.12546 -0.00000 -0.00002 0.00000 -0.00002 2.12544 A5 2.12546 -0.00000 -0.00002 0.00000 -0.00002 2.12544 A6 2.03227 0.00000 0.00003 -0.00000 0.00003 2.03231 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-3.220594D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2724 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0854 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0197 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0197 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.7035 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7035 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.593 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7797 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.7797 -DE/DX = 0.0 ! ! A6 A(3,2,4) 116.4407 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.006743 2 7 0 -0.000000 0.000000 1.279102 3 1 0 0.866849 -0.000000 1.816145 4 1 0 -0.866849 0.000000 1.816145 5 1 0 0.942747 -0.000000 -0.531067 6 1 0 -0.942747 0.000000 -0.531067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.272359 0.000000 3 H 2.006331 1.019727 0.000000 4 H 2.006331 1.019727 1.733698 0.000000 5 H 1.085362 2.040951 2.348439 2.963788 0.000000 6 H 1.085362 2.040951 2.963788 2.348439 1.885494 6 6 H 0.000000 Stoichiometry CH4N(1+) Framework group C2V[C2(CN),SGV(H4)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.673511 2 7 0 -0.000000 -0.000000 0.598847 3 1 0 -0.000000 0.866849 1.135891 4 1 0 -0.000000 -0.866849 1.135891 5 1 0 -0.000000 0.942747 -1.211321 6 1 0 -0.000000 -0.942747 -1.211321 --------------------------------------------------------------------- Rotational constants (GHZ): 152.8641116 31.5415328 26.1465337 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.66343 -10.52747 -1.25130 -0.95400 -0.85097 Alpha occ. eigenvalues -- -0.79247 -0.68245 -0.65839 Alpha virt. eigenvalues -- -0.32537 -0.20088 -0.16311 -0.14861 -0.10746 Alpha virt. eigenvalues -- -0.09106 -0.07661 -0.07423 -0.04226 -0.02628 Alpha virt. eigenvalues -- -0.02448 0.02983 0.06808 0.07469 0.22212 Alpha virt. eigenvalues -- 0.23981 0.28844 0.29025 0.29622 0.30465 Alpha virt. eigenvalues -- 0.32826 0.42448 0.46730 0.48072 0.50546 Alpha virt. eigenvalues -- 0.54582 0.64071 0.65443 0.66138 0.78345 Alpha virt. eigenvalues -- 0.78533 0.99748 1.08249 1.15574 1.17128 Alpha virt. eigenvalues -- 1.39743 1.42473 1.43383 1.43905 1.51535 Alpha virt. eigenvalues -- 1.71298 1.79547 1.85542 1.86091 2.02495 Alpha virt. eigenvalues -- 2.04046 2.25835 2.34070 2.40553 2.45397 Alpha virt. eigenvalues -- 2.47024 2.58892 2.75322 2.91452 2.94685 Alpha virt. eigenvalues -- 3.02461 3.10435 3.17401 3.54611 3.54991 Alpha virt. eigenvalues -- 3.78645 4.50325 4.51806 4.59813 4.61627 Alpha virt. eigenvalues -- 4.79631 5.04996 5.30071 23.67423 35.27028 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.678326 0.506655 -0.018655 -0.018655 0.403518 0.403518 2 N 0.506655 5.901074 0.365529 0.365529 -0.027891 -0.027891 3 H -0.018655 0.365529 0.360664 -0.015205 -0.004874 0.003628 4 H -0.018655 0.365529 -0.015205 0.360664 0.003628 -0.004874 5 H 0.403518 -0.027891 -0.004874 0.003628 0.431825 -0.016151 6 H 0.403518 -0.027891 0.003628 -0.004874 -0.016151 0.431825 Mulliken charges: 1 1 C 0.045294 2 N -0.083007 3 H 0.308912 4 H 0.308912 5 H 0.209944 6 H 0.209944 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.465183 2 N 0.534817 Electronic spatial extent (au): = 67.9994 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.4141 Tot= 0.4141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1689 YY= -7.2039 ZZ= -4.7116 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1407 YY= 0.8242 ZZ= 3.3165 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 3.1476 XYY= -0.0000 XXY= -0.0000 XXZ= 0.1869 XZZ= -0.0000 YZZ= -0.0000 YYZ= 1.4487 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7407 YYYY= -14.3765 ZZZZ= -39.6439 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -5.2240 XXZZ= -10.1678 YYZZ= -4.1150 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 3.877237243680D+01 E-N=-2.935305027181D+02 KE= 9.460858087350D+01 Symmetry A1 KE= 8.645439567375D+01 Symmetry A2 KE= 4.630010091545D-34 Symmetry B1 KE= 3.016130661654D+00 Symmetry B2 KE= 5.138054538099D+00 B after Tr= 0.000000 0.000000 0.004855 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.27235871 B2=1.0197269 B3=1.0197269 B4=1.08536217 B5=1.08536217 A1=121.77966201 A2=121.77966201 A3=119.70351471 A4=119.70351471 D1=180. D2=0. D3=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C1H4N1(1+)\ESSELMAN\04- Aug-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CH4N(+1) methaniminium\\1 ,1\C,0.,0.,0.0067428442\N,0.,0.,1.2791015503\H,0.8668491297,0.,1.81614 48843\H,-0.8668491297,0.,1.8161448843\H,0.942746793,0.,-0.5310670816\H ,-0.942746793,0.,-0.5310670816\\Version=ES64L-G16RevC.01\State=1-A1\HF =-95.0071761\RMSD=5.025e-09\RMSF=2.141e-05\Dipole=0.,0.,0.1629375\Quad rupole=0.6128017,-3.0785429,2.4657412,0.,0.,0.\PG=C02V [C2(C1N1),SGV(H 4)]\\@ The archive entry for this job was punched. It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 1 minutes 36.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 4 09:48:14 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395480/Gau-1513261.chk" ---------------------- CH4N(+1) methaniminium ---------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0.0067428442 N,0,0.,0.,1.2791015503 H,0,0.8668491297,0.,1.8161448843 H,0,-0.8668491297,0.,1.8161448843 H,0,0.942746793,0.,-0.5310670816 H,0,-0.942746793,0.,-0.5310670816 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2724 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0854 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0197 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0197 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.7035 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.7035 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 120.593 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7797 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 121.7797 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 116.4407 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 0.0 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 -0.000000 -0.000000 0.006743 2 7 0 0.000000 0.000000 1.279102 3 1 0 0.866849 -0.000000 1.816145 4 1 0 -0.866849 0.000000 1.816145 5 1 0 0.942747 -0.000000 -0.531067 6 1 0 -0.942747 0.000000 -0.531067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.272359 0.000000 3 H 2.006331 1.019727 0.000000 4 H 2.006331 1.019727 1.733698 0.000000 5 H 1.085362 2.040951 2.348439 2.963788 0.000000 6 H 1.085362 2.040951 2.963788 2.348439 1.885494 6 6 H 0.000000 Stoichiometry CH4N(1+) Framework group C2V[C2(CN),SGV(H4)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.673511 2 7 0 0.000000 -0.000000 0.598847 3 1 0 0.000000 0.866849 1.135891 4 1 0 -0.000000 -0.866849 1.135891 5 1 0 0.000000 0.942747 -1.211321 6 1 0 -0.000000 -0.942747 -1.211321 --------------------------------------------------------------------- Rotational constants (GHZ): 152.8641116 31.5415328 26.1465337 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 38.7723724368 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 1.47D-03 NBF= 36 6 14 22 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 36 6 14 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395480/Gau-1513261.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 (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=19251875. 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) = -95.0071760807 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 78 NOA= 8 NOB= 8 NVA= 70 NVB= 70 **** Warning!!: The largest alpha MO coefficient is 0.12526384D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=19201449. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.73D-15 6.67D-09 XBig12= 1.82D+01 3.52D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.73D-15 6.67D-09 XBig12= 3.32D+00 5.53D-01. 15 vectors produced by pass 2 Test12= 3.73D-15 6.67D-09 XBig12= 5.81D-02 7.59D-02. 15 vectors produced by pass 3 Test12= 3.73D-15 6.67D-09 XBig12= 1.16D-04 3.06D-03. 15 vectors produced by pass 4 Test12= 3.73D-15 6.67D-09 XBig12= 1.25D-07 1.08D-04. 7 vectors produced by pass 5 Test12= 3.73D-15 6.67D-09 XBig12= 1.21D-10 2.43D-06. 1 vectors produced by pass 6 Test12= 3.73D-15 6.67D-09 XBig12= 1.35D-13 1.62D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 83 with 15 vectors. Isotropic polarizability for W= 0.000000 16.39 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 (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.66343 -10.52747 -1.25130 -0.95400 -0.85097 Alpha occ. eigenvalues -- -0.79247 -0.68245 -0.65839 Alpha virt. eigenvalues -- -0.32537 -0.20088 -0.16311 -0.14861 -0.10746 Alpha virt. eigenvalues -- -0.09106 -0.07661 -0.07423 -0.04226 -0.02628 Alpha virt. eigenvalues -- -0.02448 0.02983 0.06808 0.07469 0.22212 Alpha virt. eigenvalues -- 0.23981 0.28844 0.29025 0.29622 0.30465 Alpha virt. eigenvalues -- 0.32826 0.42448 0.46730 0.48072 0.50546 Alpha virt. eigenvalues -- 0.54582 0.64071 0.65443 0.66138 0.78345 Alpha virt. eigenvalues -- 0.78533 0.99748 1.08249 1.15574 1.17128 Alpha virt. eigenvalues -- 1.39743 1.42473 1.43383 1.43905 1.51535 Alpha virt. eigenvalues -- 1.71298 1.79547 1.85542 1.86091 2.02495 Alpha virt. eigenvalues -- 2.04046 2.25835 2.34070 2.40553 2.45397 Alpha virt. eigenvalues -- 2.47024 2.58892 2.75322 2.91452 2.94685 Alpha virt. eigenvalues -- 3.02461 3.10435 3.17401 3.54611 3.54991 Alpha virt. eigenvalues -- 3.78645 4.50325 4.51806 4.59813 4.61627 Alpha virt. eigenvalues -- 4.79631 5.04996 5.30071 23.67423 35.27028 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.678326 0.506655 -0.018655 -0.018655 0.403518 0.403518 2 N 0.506655 5.901075 0.365529 0.365529 -0.027891 -0.027891 3 H -0.018655 0.365529 0.360664 -0.015205 -0.004874 0.003628 4 H -0.018655 0.365529 -0.015205 0.360664 0.003628 -0.004874 5 H 0.403518 -0.027891 -0.004874 0.003628 0.431825 -0.016151 6 H 0.403518 -0.027891 0.003628 -0.004874 -0.016151 0.431825 Mulliken charges: 1 1 C 0.045294 2 N -0.083007 3 H 0.308912 4 H 0.308912 5 H 0.209944 6 H 0.209944 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.465183 2 N 0.534817 APT charges: 1 1 C 0.387221 2 N -0.317667 3 H 0.316315 4 H 0.316315 5 H 0.148908 6 H 0.148908 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.685037 2 N 0.314963 Electronic spatial extent (au): = 67.9994 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.4141 Tot= 0.4141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1689 YY= -7.2039 ZZ= -4.7116 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1407 YY= 0.8242 ZZ= 3.3165 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 3.1476 XYY= -0.0000 XXY= 0.0000 XXZ= 0.1869 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.4487 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7407 YYYY= -14.3765 ZZZZ= -39.6439 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -5.2240 XXZZ= -10.1678 YYZZ= -4.1150 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 3.877237243680D+01 E-N=-2.935305039647D+02 KE= 9.460858140124D+01 Symmetry A1 KE= 8.645439588191D+01 Symmetry A2 KE= 1.056192836824D-33 Symmetry B1 KE= 3.016130863102D+00 Symmetry B2 KE= 5.138054656236D+00 Exact polarizability: 11.098 0.000 15.634 0.000 0.000 22.425 Approx polarizability: 14.933 0.000 20.130 0.000 0.000 33.017 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.5484 -3.5633 -0.0014 -0.0011 -0.0009 9.8332 Low frequencies --- 928.3462 968.4399 1074.0205 Diagonal vibrational polarizability: 6.8570800 0.7724411 1.5525321 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 B1 B2 A2 Frequencies -- 928.3462 968.4399 1074.0205 Red. masses -- 1.2775 1.0381 1.0078 Frc consts -- 0.6487 0.5736 0.6850 IR Inten -- 202.9972 7.2433 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 -0.00 2 7 -0.14 0.00 -0.00 -0.00 -0.03 -0.00 0.00 -0.00 -0.00 3 1 0.70 -0.00 0.00 0.00 0.24 -0.44 0.52 -0.00 -0.00 4 1 0.70 -0.00 -0.00 0.00 0.24 0.44 -0.52 -0.00 0.00 5 1 0.05 -0.00 -0.00 -0.00 0.22 0.45 -0.48 -0.00 -0.00 6 1 0.05 -0.00 0.00 -0.00 0.22 -0.45 0.48 0.00 0.00 4 5 6 B1 B2 A1 Frequencies -- 1169.7201 1356.5848 1456.0501 Red. masses -- 1.3130 1.4831 1.2117 Frc consts -- 1.0584 1.6081 1.5135 IR Inten -- 26.3538 8.2418 22.9542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.00 0.00 0.00 0.15 -0.00 0.00 0.00 0.06 2 7 0.03 -0.00 -0.00 -0.00 -0.13 0.00 0.00 0.00 -0.11 3 1 0.05 0.00 -0.00 -0.00 0.15 -0.47 -0.00 0.04 -0.20 4 1 0.05 0.00 0.00 0.00 0.15 0.47 -0.00 -0.04 -0.20 5 1 0.70 0.00 0.00 0.00 -0.11 -0.48 -0.00 0.29 0.60 6 1 0.70 0.00 0.00 -0.00 -0.11 0.48 -0.00 -0.29 0.60 7 8 9 A1 A1 A1 Frequencies -- 1599.2075 1763.3663 3136.7406 Red. masses -- 1.3190 2.2435 1.0605 Frc consts -- 1.9874 4.1101 6.1477 IR Inten -- 26.8511 70.9914 10.8697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 -0.00 -0.00 -0.22 -0.00 0.00 0.07 2 7 0.00 -0.00 -0.03 -0.00 -0.00 0.23 0.00 -0.00 -0.01 3 1 -0.00 0.30 -0.54 0.00 0.42 -0.43 0.00 -0.00 -0.01 4 1 -0.00 -0.30 -0.54 0.00 -0.42 -0.43 -0.00 0.00 -0.01 5 1 -0.00 -0.24 -0.22 0.00 0.25 0.14 0.00 0.61 -0.35 6 1 -0.00 0.24 -0.22 0.00 -0.25 0.14 0.00 -0.61 -0.35 10 11 12 B2 A1 B2 Frequencies -- 3253.7990 3463.1497 3560.5845 Red. masses -- 1.1292 1.0507 1.1067 Frc consts -- 7.0439 7.4247 8.2667 IR Inten -- 22.5184 149.0689 182.2412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 7 -0.00 0.00 -0.00 -0.00 0.00 -0.06 0.00 -0.09 -0.00 3 1 -0.00 -0.02 -0.01 0.00 0.60 0.36 -0.00 0.60 0.37 4 1 0.00 -0.02 0.01 0.00 -0.60 0.36 -0.00 0.60 -0.37 5 1 -0.00 0.61 -0.34 0.00 0.00 0.00 -0.00 0.02 -0.01 6 1 -0.00 0.61 0.34 -0.00 -0.00 0.00 0.00 0.02 0.01 ------------------- - 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 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 30.03437 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.806180 57.217930 69.024110 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 7.33632 1.51375 1.25484 Rotational constants (GHZ): 152.86411 31.54153 26.14653 Zero-point vibrational energy 141937.0 (Joules/Mol) 33.92375 (Kcal/Mol) Vibrational temperatures: 1335.68 1393.37 1545.28 1682.97 1951.82 (Kelvin) 2094.93 2300.90 2537.09 4513.07 4681.49 4982.70 5122.89 Zero-point correction= 0.054061 (Hartree/Particle) Thermal correction to Energy= 0.057050 Thermal correction to Enthalpy= 0.057994 Thermal correction to Gibbs Free Energy= 0.032511 Sum of electronic and zero-point Energies= -94.953115 Sum of electronic and thermal Energies= -94.950126 Sum of electronic and thermal Enthalpies= -94.949182 Sum of electronic and thermal Free Energies= -94.974665 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 35.799 7.657 53.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.133 Rotational 0.889 2.981 17.107 Vibrational 34.022 1.696 0.394 Q Log10(Q) Ln(Q) Total Bot 0.111182D-14 -14.953966 -34.432778 Total V=0 0.817181D+10 9.912318 22.823956 Vib (Bot) 0.140610D-24 -24.851984 -57.223808 Vib (V=0) 0.103347D+01 0.014300 0.032926 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.646966D+07 6.810882 15.682635 Rotational 0.122218D+04 3.087137 7.108395 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 0.000000000 -0.000038481 2 7 0.000000000 0.000000000 0.000073065 3 1 -0.000021829 0.000000000 -0.000015376 4 1 0.000021829 -0.000000000 -0.000015376 5 1 0.000001638 0.000000000 -0.000001916 6 1 -0.000001638 -0.000000000 -0.000001916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073065 RMS 0.000021419 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042313 RMS 0.000014676 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 R5 R1 0.72845 R2 0.00481 0.35873 R3 0.00481 0.00017 0.35873 R4 0.00911 0.00070 -0.00151 0.43908 R5 0.00911 -0.00151 0.00070 0.00085 0.43908 A1 0.01492 0.00268 -0.00630 -0.00366 0.00301 A2 0.01492 -0.00630 0.00268 0.00301 -0.00366 A3 -0.02984 0.00362 0.00362 0.00065 0.00065 A4 0.01321 -0.00178 0.00169 0.00065 -0.00626 A5 0.01321 0.00169 -0.00178 -0.00626 0.00065 A6 -0.02642 0.00010 0.00010 0.00560 0.00560 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 D4 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.09872 A2 -0.06070 0.09872 A3 -0.03802 -0.03802 0.07604 A4 -0.00702 0.00878 -0.00176 0.09290 A5 0.00878 -0.00702 -0.00176 -0.05228 0.09290 A6 -0.00176 -0.00176 0.00353 -0.04062 -0.04062 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 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.08124 D1 0.00000 0.02869 D2 -0.00000 0.01489 0.03522 D3 0.00000 0.00110 -0.01923 0.03522 D4 -0.00000 -0.01270 0.00110 0.01489 0.02869 ITU= 0 Eigenvalues --- 0.03198 0.03266 0.06319 0.11054 0.12094 Eigenvalues --- 0.13494 0.16883 0.35896 0.35901 0.43862 Eigenvalues --- 0.43978 0.73298 Angle between quadratic step and forces= 23.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.05D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40441 0.00004 0.00000 0.00006 0.00006 2.40447 R2 2.05104 0.00000 0.00000 0.00001 0.00001 2.05104 R3 2.05104 0.00000 0.00000 0.00001 0.00001 2.05104 R4 1.92700 -0.00003 0.00000 -0.00006 -0.00006 1.92694 R5 1.92700 -0.00003 0.00000 -0.00006 -0.00006 1.92694 A1 2.08922 0.00000 0.00000 -0.00000 -0.00000 2.08922 A2 2.08922 0.00000 0.00000 -0.00000 -0.00000 2.08922 A3 2.10474 -0.00000 0.00000 0.00000 0.00000 2.10475 A4 2.12546 -0.00000 0.00000 -0.00002 -0.00002 2.12544 A5 2.12546 -0.00000 0.00000 -0.00002 -0.00002 2.12544 A6 2.03227 0.00000 0.00000 0.00004 0.00004 2.03231 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-3.037572D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2724 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0854 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0197 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0197 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.7035 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7035 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.593 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7797 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.7797 -DE/DX = 0.0 ! ! A6 A(3,2,4) 116.4407 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -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 0.162937D+00 0.414145D+00 0.138144D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.162937D+00 0.414145D+00 0.138144D+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 0.163854D+02 0.242807D+01 0.270159D+01 aniso 0.987414D+01 0.146320D+01 0.162803D+01 xx 0.156338D+02 0.231670D+01 0.257767D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.110977D+02 0.164451D+01 0.182976D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.224248D+02 0.332301D+01 0.369735D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 0.01274213 7 0.00000000 -0.00000000 2.41715162 1 1.63810745 -0.00000000 3.43201643 1 -1.63810745 -0.00000000 3.43201643 1 1.78153324 -0.00000000 -1.00357134 1 -1.78153324 0.00000000 -1.00357134 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.162937D+00 0.414145D+00 0.138144D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.162937D+00 0.414145D+00 0.138144D+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 0.163854D+02 0.242807D+01 0.270159D+01 aniso 0.987414D+01 0.146320D+01 0.162803D+01 xx 0.156338D+02 0.231670D+01 0.257767D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.110977D+02 0.164451D+01 0.182976D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.224248D+02 0.332301D+01 0.369735D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C1H4N1(1+)\ESSELMAN\04- Aug-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\CH4N(+1) methaniminium\\1,1\C,0.,0.,0.0067428442\N,0. ,0.,1.2791015503\H,0.8668491297,0.,1.8161448843\H,-0.8668491297,0.,1.8 161448843\H,0.942746793,0.,-0.5310670816\H,-0.942746793,0.,-0.53106708 16\\Version=ES64L-G16RevC.01\State=1-A1\HF=-95.0071761\RMSD=1.178e-09\ RMSF=2.142e-05\ZeroPoint=0.0540609\Thermal=0.0570498\ETot=-94.9501263\ HTot=-94.9491821\GTot=-94.9746652\Dipole=0.,0.,0.1629371\DipoleDeriv=0 .2671745,0.,0.,0.,0.2602582,0.,0.,0.,0.6342312,-0.1695073,0.,0.,0.,-0. 2169625,0.,0.,0.,-0.5665305,0.315581,0.,0.1182901,0.,0.3302453,0.,0.07 42351,0.,0.3031182,0.315581,0.,-0.1182901,0.,0.3302453,0.,-0.0742351,0 .,0.3031182,0.1355855,0.,-0.031548,0.,0.1481069,0.,-0.0572393,0.,0.163 0314,0.1355855,0.,0.031548,0.,0.1481069,0.,0.0572393,0.,0.1630315\Pola r=15.6338366,0.,11.0976775,0.,0.,22.4247873\Quadrupole=0.6128016,-3.07 8543,2.4657414,0.,0.,0.\PG=C02V [C2(C1N1),SGV(H4)]\NImag=0\\0.72082955 ,0.,0.15575020,0.,0.,0.93297714,-0.16393719,0.,0.,0.81891726,0.,-0.057 60240,0.,0.,0.10602758,0.,0.,-0.64571958,0.,0.,1.01003975,0.01071723,0 .,0.00024175,-0.33781771,0.,-0.15207610,0.33867686,0.,0.00437373,0.,0. ,-0.03429268,0.,0.,0.02464597,-0.03472204,0.,-0.02002935,-0.14777147,0 .,-0.16307718,0.16463702,0.,0.16919041,0.01071723,0.,-0.00024175,-0.33 781771,0.,0.15207610,-0.01435569,0.,0.01564464,0.33867686,0.,0.0043737 3,0.,0.,-0.03429268,0.,0.,0.00079984,0.,0.,0.02464597,0.03472204,0.,-0 .02002935,0.14777147,0.,-0.16307718,-0.01564464,0.,0.01616989,-0.16463 702,0.,0.16919041,-0.28916340,0.,0.12340633,0.01032767,0.,-0.00471540, 0.00185185,0.,0.00014510,0.00092746,0.,-0.00206676,0.28567791,0.,-0.05 344763,0.,0.,0.01008009,0.,0.,-0.00872239,0.,0.,0.01319552,0.,0.,0.029 52340,0.10681568,0.,-0.12359943,0.03425555,0.,-0.01908291,0.00100742,0 .,0.00118366,-0.00183456,0.,-0.00343744,-0.12850668,0.,0.13266827,-0.2 8916340,0.,-0.12340633,0.01032767,0.,0.00471540,0.00092746,0.,0.002066 76,0.00185185,0.,-0.00014510,-0.00962150,0.,-0.01173741,0.28567791,0., -0.05344763,0.,0.,0.01008009,0.,0.,0.01319552,0.,0.,-0.00872239,0.,0., 0.00937101,0.,0.,0.02952340,-0.10681568,0.,-0.12359943,-0.03425555,0., -0.01908291,0.00183456,0.,-0.00343744,-0.00100742,0.,0.00118366,0.0117 3741,0.,0.01226785,0.12850668,0.,0.13266827\\0.,0.,0.00003848,0.,0.,-0 .00007307,0.00002183,0.,0.00001538,-0.00002183,0.,0.00001538,-0.000001 64,0.,0.00000192,0.00000164,0.,0.00000192\\\@ The archive entry for this job was punched. TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 1 minutes 2.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 4 09:48:19 2026.