Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/126962/Gau-73297.inp" -scrdir="/scratch/webmo-1704971/126962/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 73298. 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 3-Apr-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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; ----------------- CH5N methyl amine ----------------- Symbolic Z-matrix: Charge = 0 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 H 1 B6 2 A5 3 D4 0 Variables: B1 1.52 B2 1.07 B3 1.07 B4 1.09 B5 1.09 B6 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 D1 120. D2 180. D3 -60. D4 60. 5 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,5) 1.09 estimate D2E/DX2 ! ! R3 R(1,6) 1.09 estimate D2E/DX2 ! ! R4 R(1,7) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,4) 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= 31 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 1.520000 3 1 0 1.008806 0.000000 1.876667 4 1 0 -0.504403 0.873651 1.876667 5 1 0 -1.027662 0.000000 -0.363333 6 1 0 0.513831 0.889981 -0.363333 7 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.520000 0.000000 3 H 2.130626 1.070000 0.000000 4 H 2.130626 1.070000 1.747303 0.000000 5 H 1.090000 2.145468 3.027342 2.460623 0.000000 6 H 1.090000 2.145468 2.460623 2.460623 1.779963 7 H 1.090000 2.145468 2.460623 3.027342 1.779963 6 7 6 H 0.000000 7 H 1.779963 0.000000 Stoichiometry CH5N Framework group CS[SG(CHN),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056045 0.739074 -0.000000 2 7 0 0.056045 -0.780926 0.000000 3 1 0 -0.448358 -1.137593 0.873651 4 1 0 -0.448358 -1.137593 -0.873651 5 1 0 0.569876 1.102407 -0.889981 6 1 0 -0.971617 1.102407 0.000000 7 1 0 0.569876 1.102407 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 98.2112957 21.5793937 20.5909870 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8491275857 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 84 RedAO= T EigKep= 1.83D-03 NBF= 55 29 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 55 29 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") (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') (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=9607480. 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) = -95.8889788589 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (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') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.30449 -10.18954 -0.85437 -0.65915 -0.48073 Alpha occ. eigenvalues -- -0.43071 -0.40337 -0.37778 -0.24111 Alpha virt. eigenvalues -- -0.00250 0.02486 0.04323 0.05509 0.10108 Alpha virt. eigenvalues -- 0.11805 0.13823 0.14521 0.14881 0.17352 Alpha virt. eigenvalues -- 0.17634 0.19458 0.22013 0.25799 0.39955 Alpha virt. eigenvalues -- 0.41081 0.47962 0.49657 0.55769 0.57233 Alpha virt. eigenvalues -- 0.57619 0.63530 0.68047 0.68486 0.71361 Alpha virt. eigenvalues -- 0.73731 0.78839 0.83332 0.98430 1.02017 Alpha virt. eigenvalues -- 1.13084 1.18369 1.21364 1.24317 1.32568 Alpha virt. eigenvalues -- 1.44333 1.44751 1.58439 1.71684 1.74820 Alpha virt. eigenvalues -- 1.75005 1.77806 1.90917 1.91411 2.14188 Alpha virt. eigenvalues -- 2.15087 2.18757 2.28302 2.31179 2.31940 Alpha virt. eigenvalues -- 2.48061 2.51899 2.60597 2.63092 2.67647 Alpha virt. eigenvalues -- 2.74633 2.87041 3.16131 3.25158 3.32016 Alpha virt. eigenvalues -- 3.32028 3.35545 3.50367 4.02033 4.21760 Alpha virt. eigenvalues -- 4.22265 4.67558 4.75375 4.95826 5.04874 Alpha virt. eigenvalues -- 5.05950 5.15374 5.19010 23.95311 35.51018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.764169 0.270734 -0.036342 -0.036342 0.413276 0.430277 2 N 0.270734 6.644408 0.381321 0.381321 -0.030289 -0.094420 3 H -0.036342 0.381321 0.489130 -0.043435 0.006671 -0.002970 4 H -0.036342 0.381321 -0.043435 0.489130 -0.007296 -0.002970 5 H 0.413276 -0.030289 0.006671 -0.007296 0.573735 -0.037782 6 H 0.430277 -0.094420 -0.002970 -0.002970 -0.037782 0.646242 7 H 0.413276 -0.030289 -0.007296 0.006671 -0.026607 -0.037782 7 1 C 0.413276 2 N -0.030289 3 H -0.007296 4 H 0.006671 5 H -0.026607 6 H -0.037782 7 H 0.573735 Mulliken charges: 1 1 C -0.219046 2 N -0.522787 3 H 0.212921 4 H 0.212921 5 H 0.108293 6 H 0.099406 7 H 0.108293 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096946 2 N -0.096946 Electronic spatial extent (au): = 99.4565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3261 Y= 0.5600 Z= -0.0000 Tot= 1.4395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5289 YY= -14.7746 ZZ= -12.5560 XY= 2.3112 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2424 YY= -0.4881 ZZ= 1.7305 XY= 2.3112 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5884 YYY= -1.3468 ZZZ= 0.0000 XYY= -2.5024 XXY= 0.9990 XXZ= 0.0000 XZZ= -0.5956 YZZ= -1.9292 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.8633 YYYY= -84.6987 ZZZZ= -25.1703 XXXY= -1.0998 XXXZ= 0.0000 YYYX= 2.4599 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -19.4386 XXZZ= -8.5408 YYZZ= -15.6746 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.6373 N-N= 4.084912758571D+01 E-N=-3.045858613129D+02 KE= 9.523200507591D+01 Symmetry A' KE= 9.062166255271D+01 Symmetry A" KE= 4.610342523196D+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 0.004643985 0.008043618 0.028993804 2 7 0.010309524 0.017856620 0.001758210 3 1 -0.038472702 0.005599080 -0.012254534 4 1 0.024085297 -0.030518797 -0.012254534 5 1 0.000222383 -0.001121011 0.001125688 6 1 0.000293529 0.000508407 -0.008494321 7 1 -0.001082015 -0.000367916 0.001125688 ------------------------------------------------------------------- Cartesian Forces: Max 0.038472702 RMS 0.015049335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040357264 RMS 0.013931749 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.03835 0.07239 0.07239 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.30367 Eigenvalues --- 0.34813 0.34813 0.34813 0.37230 0.37230 RFO step: Lambda=-1.26342813D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05233058 RMS(Int)= 0.00156286 Iteration 2 RMS(Cart)= 0.00102997 RMS(Int)= 0.00050228 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00050228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050228 ClnCor: largest displacement from symmetrization is 6.45D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.02275 0.00000 -0.07193 -0.07193 2.80046 R2 2.05980 -0.00058 0.00000 -0.00162 -0.00162 2.05818 R3 2.05980 0.00338 0.00000 0.00938 0.00938 2.06918 R4 2.05980 -0.00058 0.00000 -0.00162 -0.00162 2.05818 R5 2.02201 -0.04036 0.00000 -0.10484 -0.10484 1.91717 R6 2.02201 -0.04036 0.00000 -0.10484 -0.10484 1.91717 A1 1.91063 -0.00356 0.00000 -0.02503 -0.02555 1.88509 A2 1.91063 0.01314 0.00000 0.08489 0.08476 1.99540 A3 1.91063 -0.00356 0.00000 -0.02503 -0.02555 1.88509 A4 1.91063 -0.00295 0.00000 -0.00833 -0.00845 1.90218 A5 1.91063 -0.00011 0.00000 -0.01817 -0.01917 1.89147 A6 1.91063 -0.00295 0.00000 -0.00833 -0.00845 1.90218 A7 1.91063 0.00041 0.00000 -0.01555 -0.01612 1.89451 A8 1.91063 0.00041 0.00000 -0.01555 -0.01612 1.89451 A9 1.91063 -0.00431 0.00000 -0.06085 -0.06215 1.84848 D1 3.14159 0.00014 0.00000 0.02033 0.02034 -3.12125 D2 -1.04720 -0.00463 0.00000 -0.07324 -0.07250 -1.11969 D3 -1.04720 0.00239 0.00000 0.04679 0.04642 -1.00078 D4 1.04720 -0.00239 0.00000 -0.04679 -0.04642 1.00078 D5 1.04720 0.00463 0.00000 0.07324 0.07250 1.11969 D6 3.14159 -0.00014 0.00000 -0.02033 -0.02034 3.12125 Item Value Threshold Converged? Maximum Force 0.040357 0.000450 NO RMS Force 0.013932 0.000300 NO Maximum Displacement 0.119403 0.001800 NO RMS Displacement 0.052716 0.001200 NO Predicted change in Energy=-6.650972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012682 0.021966 0.027021 2 7 0 -0.010089 -0.017474 1.508258 3 1 0 0.945620 0.018355 1.846766 4 1 0 -0.456914 0.828109 1.846766 5 1 0 -1.017456 0.004141 -0.326147 6 1 0 0.518246 0.897628 -0.393183 7 1 0 0.512314 -0.879072 -0.326147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.481937 0.000000 3 H 2.044960 1.014520 0.000000 4 H 2.044960 1.014520 1.619507 0.000000 5 H 1.089142 2.092916 2.928383 2.390541 0.000000 6 H 1.094965 2.175322 2.444001 2.444001 1.777974 7 H 1.089142 2.092916 2.390541 2.928383 1.766427 6 7 6 H 0.000000 7 H 1.777974 0.000000 Stoichiometry CH5N Framework group CS[SG(CHN),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052978 0.714354 -0.000000 2 7 0 0.052978 -0.767583 0.000000 3 1 0 -0.466068 -1.090293 0.809753 4 1 0 -0.466068 -1.090293 -0.809753 5 1 0 0.594087 1.051052 -0.883213 6 1 0 -0.944758 1.165433 0.000000 7 1 0 0.594087 1.051052 0.883213 --------------------------------------------------------------------- Rotational constants (GHZ): 102.3710051 22.5266120 21.7031071 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8367527271 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 84 RedAO= T EigKep= 1.45D-03 NBF= 55 29 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 55 29 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126962/Gau-73298.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999956 0.000000 -0.000000 0.009410 Ang= 1.08 deg. Initial guess orbital symmetries: Occupied (A') (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') (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=9607480. 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) = -95.8954571582 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0046 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 -0.001405822 -0.002434956 0.009971651 2 7 0.001758320 0.003045499 -0.008222275 3 1 0.000572989 -0.000749981 0.002546795 4 1 -0.000935997 0.000121232 0.002546795 5 1 -0.000297784 -0.000232191 -0.002600115 6 1 0.000360487 0.000624381 -0.001642738 7 1 -0.000052191 -0.000373984 -0.002600115 ------------------------------------------------------------------- Cartesian Forces: Max 0.009971651 RMS 0.003229996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003562037 RMS 0.001938357 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.48D-03 DEPred=-6.65D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 5.0454D-01 7.1171D-01 Trust test= 9.74D-01 RLast= 2.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.04563 0.06676 0.07523 0.15141 Eigenvalues --- 0.16000 0.16000 0.16000 0.16640 0.29311 Eigenvalues --- 0.34660 0.34813 0.34820 0.37230 0.39443 RFO step: Lambda=-5.04534881D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.02115. Iteration 1 RMS(Cart)= 0.01497408 RMS(Int)= 0.00037292 Iteration 2 RMS(Cart)= 0.00025351 RMS(Int)= 0.00027511 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00027511 ClnCor: largest displacement from symmetrization is 3.69D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80046 -0.00321 0.00152 -0.01514 -0.01362 2.78684 R2 2.05818 0.00113 0.00003 0.00306 0.00310 2.06128 R3 2.06918 0.00130 -0.00020 0.00426 0.00406 2.07325 R4 2.05818 0.00113 0.00003 0.00306 0.00310 2.06128 R5 1.91717 0.00136 0.00222 -0.00334 -0.00113 1.91604 R6 1.91717 0.00136 0.00222 -0.00334 -0.00113 1.91604 A1 1.88509 0.00269 0.00054 0.01462 0.01508 1.90017 A2 1.99540 0.00064 -0.00179 0.00984 0.00798 2.00337 A3 1.88509 0.00269 0.00054 0.01462 0.01508 1.90017 A4 1.90218 -0.00187 0.00018 -0.01197 -0.01186 1.89032 A5 1.89147 -0.00241 0.00041 -0.01625 -0.01593 1.87553 A6 1.90218 -0.00187 0.00018 -0.01197 -0.01186 1.89032 A7 1.89451 0.00356 0.00034 0.02831 0.02821 1.92272 A8 1.89451 0.00356 0.00034 0.02831 0.02821 1.92272 A9 1.84848 -0.00165 0.00131 0.00284 0.00326 1.85174 D1 -3.12125 -0.00089 -0.00043 -0.01831 -0.01897 -3.14022 D2 -1.11969 0.00090 0.00153 0.01468 0.01647 -1.10323 D3 -1.00078 -0.00090 -0.00098 -0.01649 -0.01772 -1.01850 D4 1.00078 0.00090 0.00098 0.01649 0.01772 1.01850 D5 1.11969 -0.00090 -0.00153 -0.01468 -0.01647 1.10323 D6 3.12125 0.00089 0.00043 0.01831 0.01897 3.14022 Item Value Threshold Converged? Maximum Force 0.003562 0.000450 NO RMS Force 0.001938 0.000300 NO Maximum Displacement 0.033061 0.001800 NO RMS Displacement 0.014865 0.001200 NO Predicted change in Energy=-2.637810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012978 0.022479 0.029512 2 7 0 -0.003196 -0.005536 1.503888 3 1 0 0.944301 0.015033 1.864261 4 1 0 -0.459131 0.825305 1.864261 5 1 0 -1.014849 0.001089 -0.335068 6 1 0 0.515932 0.893620 -0.408454 7 1 0 0.508368 -0.878340 -0.335068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474732 0.000000 3 H 2.057602 1.013924 0.000000 4 H 2.057602 1.013924 1.620544 0.000000 5 H 1.090781 2.098867 2.945422 2.413546 0.000000 6 H 1.097116 2.176012 2.473995 2.473995 1.773495 7 H 1.090781 2.098867 2.413546 2.945422 1.758859 6 7 6 H 0.000000 7 H 1.773495 0.000000 Stoichiometry CH5N Framework group CS[SG(CHN),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050786 0.711447 -0.000000 2 7 0 0.050786 -0.763285 0.000000 3 1 0 -0.448563 -1.112789 0.810272 4 1 0 -0.448563 -1.112789 -0.810272 5 1 0 0.591092 1.064259 -0.879429 6 1 0 -0.945273 1.171372 -0.000000 7 1 0 0.591092 1.064259 0.879429 --------------------------------------------------------------------- Rotational constants (GHZ): 103.4915041 22.5406389 21.6882167 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8612432381 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 84 RedAO= T EigKep= 1.51D-03 NBF= 55 29 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 55 29 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126962/Gau-73298.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000000 -0.000000 -0.002443 Ang= -0.28 deg. Initial guess orbital symmetries: Occupied (A') (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') (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=9607480. 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) = -95.8957770072 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0046 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 -0.000362072 -0.000627127 0.005008373 2 7 0.000356796 0.000617989 -0.004432288 3 1 0.000958175 -0.000689884 0.000419920 4 1 -0.001076545 0.000484862 0.000419920 5 1 -0.000201057 0.000030325 -0.000453285 6 1 0.000197912 0.000342794 -0.000509354 7 1 0.000126791 -0.000158958 -0.000453285 ------------------------------------------------------------------- Cartesian Forces: Max 0.005008373 RMS 0.001540146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003602100 RMS 0.000908647 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.20D-04 DEPred=-2.64D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.91D-02 DXNew= 8.4853D-01 2.0718D-01 Trust test= 1.21D+00 RLast= 6.91D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.03656 0.06542 0.07380 0.13309 Eigenvalues --- 0.16000 0.16000 0.16091 0.16735 0.29332 Eigenvalues --- 0.34754 0.34813 0.34923 0.37230 0.39198 RFO step: Lambda=-7.63847808D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.36542. Iteration 1 RMS(Cart)= 0.00597025 RMS(Int)= 0.00018007 Iteration 2 RMS(Cart)= 0.00006776 RMS(Int)= 0.00016808 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016808 ClnCor: largest displacement from symmetrization is 3.23D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78684 -0.00360 -0.00498 -0.01484 -0.01982 2.76702 R2 2.06128 0.00034 0.00113 0.00061 0.00174 2.06302 R3 2.07325 0.00057 0.00149 0.00153 0.00302 2.07626 R4 2.06128 0.00034 0.00113 0.00061 0.00174 2.06302 R5 1.91604 0.00103 -0.00041 0.00168 0.00127 1.91730 R6 1.91604 0.00103 -0.00041 0.00168 0.00127 1.91730 A1 1.90017 0.00038 0.00551 -0.00061 0.00486 1.90502 A2 2.00337 0.00025 0.00292 0.00235 0.00523 2.00860 A3 1.90017 0.00038 0.00551 -0.00061 0.00486 1.90502 A4 1.89032 -0.00037 -0.00433 -0.00083 -0.00519 1.88513 A5 1.87553 -0.00032 -0.00582 0.00044 -0.00543 1.87010 A6 1.89032 -0.00037 -0.00433 -0.00083 -0.00519 1.88513 A7 1.92272 0.00028 0.01031 0.00037 0.01040 1.93312 A8 1.92272 0.00028 0.01031 0.00037 0.01040 1.93312 A9 1.85174 0.00029 0.00119 0.01015 0.01080 1.86254 D1 -3.14022 -0.00033 -0.00693 -0.00649 -0.01357 3.12940 D2 -1.10323 0.00036 0.00602 0.00634 0.01251 -1.09072 D3 -1.01850 -0.00035 -0.00647 -0.00642 -0.01304 -1.03154 D4 1.01850 0.00035 0.00647 0.00642 0.01304 1.03154 D5 1.10323 -0.00036 -0.00602 -0.00634 -0.01251 1.09072 D6 3.14022 0.00033 0.00693 0.00649 0.01357 -3.12940 Item Value Threshold Converged? Maximum Force 0.003602 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.011522 0.001800 NO RMS Displacement 0.005961 0.001200 NO Predicted change in Energy=-6.006941D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013720 0.023763 0.033972 2 7 0 0.000324 0.000561 1.497971 3 1 0 0.945600 0.009651 1.866444 4 1 0 -0.464442 0.823739 1.866444 5 1 0 -1.013851 0.000792 -0.333976 6 1 0 0.515441 0.892770 -0.413545 7 1 0 0.507611 -0.877625 -0.333976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464244 0.000000 3 H 2.055858 1.014594 0.000000 4 H 2.055858 1.014594 1.628176 0.000000 5 H 1.091703 2.093939 2.946417 2.412662 0.000000 6 H 1.098712 2.171468 2.482596 2.482596 1.772199 7 H 1.091703 2.093939 2.412662 2.946417 1.756833 6 7 6 H 0.000000 7 H 1.772199 0.000000 Stoichiometry CH5N Framework group CS[SG(CHN),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049377 0.706411 0.000000 2 7 0 0.049377 -0.757834 -0.000000 3 1 0 -0.437794 -1.117453 0.814088 4 1 0 -0.437794 -1.117453 -0.814088 5 1 0 0.589699 1.064532 -0.878416 6 1 0 -0.945709 1.172212 0.000000 7 1 0 0.589699 1.064532 0.878416 --------------------------------------------------------------------- Rotational constants (GHZ): 103.7851005 22.7453330 21.8477471 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9675461957 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 84 RedAO= T EigKep= 1.54D-03 NBF= 55 29 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 55 29 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126962/Gau-73298.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000988 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (A') (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') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=9607480. 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) = -95.8958323794 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0046 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 -0.000121136 -0.000209813 -0.000718441 2 7 0.000117116 0.000202852 0.000927205 3 1 -0.000094622 -0.000048903 -0.000009341 4 1 0.000004960 -0.000106397 -0.000009341 5 1 0.000001678 0.000069517 -0.000053754 6 1 0.000032640 0.000056533 -0.000082575 7 1 0.000059364 0.000036212 -0.000053754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927205 RMS 0.000270698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907299 RMS 0.000205305 Search for a local minimum. Step number 4 out of a maximum of 31 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= -5.54D-05 DEPred=-6.01D-05 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 8.4853D-01 1.3155D-01 Trust test= 9.22D-01 RLast= 4.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.03328 0.06479 0.07338 0.13291 Eigenvalues --- 0.16000 0.16000 0.16072 0.16953 0.32115 Eigenvalues --- 0.34804 0.34813 0.35155 0.37230 0.39088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.89655296D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98166 0.01834 Iteration 1 RMS(Cart)= 0.00079321 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000120 ClnCor: largest displacement from symmetrization is 2.18D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76702 0.00091 0.00036 0.00259 0.00296 2.76998 R2 2.06302 0.00002 -0.00003 0.00001 -0.00003 2.06299 R3 2.07626 0.00009 -0.00006 0.00022 0.00016 2.07643 R4 2.06302 0.00002 -0.00003 0.00001 -0.00003 2.06299 R5 1.91730 -0.00009 -0.00002 -0.00015 -0.00018 1.91713 R6 1.91730 -0.00009 -0.00002 -0.00015 -0.00018 1.91713 A1 1.90502 0.00006 -0.00009 0.00019 0.00010 1.90513 A2 2.00860 0.00002 -0.00010 -0.00011 -0.00020 2.00840 A3 1.90502 0.00006 -0.00009 0.00019 0.00010 1.90513 A4 1.88513 -0.00008 0.00010 -0.00042 -0.00032 1.88481 A5 1.87010 0.00000 0.00010 0.00061 0.00071 1.87081 A6 1.88513 -0.00008 0.00010 -0.00042 -0.00032 1.88481 A7 1.93312 0.00005 -0.00019 0.00011 -0.00008 1.93304 A8 1.93312 0.00005 -0.00019 0.00011 -0.00008 1.93304 A9 1.86254 -0.00000 -0.00020 0.00070 0.00050 1.86304 D1 3.12940 0.00001 0.00025 -0.00003 0.00022 3.12962 D2 -1.09072 0.00007 -0.00023 0.00098 0.00075 -1.08997 D3 -1.03154 -0.00003 0.00024 -0.00050 -0.00026 -1.03180 D4 1.03154 0.00003 -0.00024 0.00050 0.00026 1.03180 D5 1.09072 -0.00007 0.00023 -0.00098 -0.00075 1.08997 D6 -3.12940 -0.00001 -0.00025 0.00003 -0.00022 -3.12962 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.001835 0.001800 NO RMS Displacement 0.000793 0.001200 YES Predicted change in Energy=-1.448296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013598 0.023552 0.033370 2 7 0 0.000412 0.000714 1.498942 3 1 0 0.945688 0.009651 1.867158 4 1 0 -0.464486 0.823816 1.867158 5 1 0 -1.013993 0.000984 -0.334506 6 1 0 0.515335 0.892586 -0.414284 7 1 0 0.507849 -0.877652 -0.334506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465809 0.000000 3 H 2.057125 1.014500 0.000000 4 H 2.057125 1.014500 1.628329 0.000000 5 H 1.091689 2.095364 2.947499 2.413780 0.000000 6 H 1.098797 2.172790 2.483900 2.483900 1.772050 7 H 1.091689 2.095364 2.413780 2.947499 1.757271 6 7 6 H 0.000000 7 H 1.772050 0.000000 Stoichiometry CH5N Framework group CS[SG(CHN),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049409 0.707179 0.000000 2 7 0 0.049409 -0.758630 -0.000000 3 1 0 -0.437516 -1.118144 0.814165 4 1 0 -0.437516 -1.118144 -0.814165 5 1 0 0.589281 1.065401 -0.878636 6 1 0 -0.945849 1.172815 0.000000 7 1 0 0.589281 1.065401 0.878636 --------------------------------------------------------------------- Rotational constants (GHZ): 103.7831353 22.7075263 21.8110150 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9459052150 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 84 RedAO= T EigKep= 1.54D-03 NBF= 55 29 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 55 29 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126962/Gau-73298.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000090 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (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') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=9607480. 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) = -95.8958337842 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0046 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 -0.000028194 -0.000048833 0.000000306 2 7 0.000026470 0.000045847 0.000000318 3 1 -0.000025995 -0.000012259 -0.000024470 4 1 0.000002380 -0.000028642 -0.000024470 5 1 0.000007796 0.000014667 0.000017667 6 1 0.000008739 0.000015136 0.000012983 7 1 0.000008804 0.000014085 0.000017667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048833 RMS 0.000022342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048784 RMS 0.000019525 Search for a local minimum. Step number 5 out of a maximum of 31 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 5 DE= -1.40D-06 DEPred=-1.45D-06 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-03 DXNew= 8.4853D-01 1.0050D-02 Trust test= 9.70D-01 RLast= 3.35D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.03310 0.06482 0.07141 0.13355 Eigenvalues --- 0.16000 0.16000 0.16047 0.16985 0.33405 Eigenvalues --- 0.34616 0.34813 0.37119 0.37230 0.39013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.56472744D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04856 -0.04444 -0.00413 Iteration 1 RMS(Cart)= 0.00011419 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 8.81D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76998 -0.00005 0.00006 -0.00017 -0.00010 2.76987 R2 2.06299 -0.00001 0.00001 -0.00004 -0.00004 2.06296 R3 2.07643 0.00001 0.00002 0.00001 0.00003 2.07646 R4 2.06299 -0.00001 0.00001 -0.00004 -0.00004 2.06296 R5 1.91713 -0.00003 -0.00000 -0.00009 -0.00010 1.91703 R6 1.91713 -0.00003 -0.00000 -0.00009 -0.00010 1.91703 A1 1.90513 -0.00001 0.00002 -0.00004 -0.00002 1.90511 A2 2.00840 -0.00003 0.00001 -0.00021 -0.00020 2.00820 A3 1.90513 -0.00001 0.00002 -0.00004 -0.00002 1.90511 A4 1.88481 0.00001 -0.00004 0.00005 0.00002 1.88483 A5 1.87081 0.00002 0.00001 0.00022 0.00023 1.87104 A6 1.88481 0.00001 -0.00004 0.00005 0.00002 1.88483 A7 1.93304 -0.00002 0.00004 -0.00007 -0.00003 1.93301 A8 1.93304 -0.00002 0.00004 -0.00007 -0.00003 1.93301 A9 1.86304 0.00002 0.00007 0.00010 0.00017 1.86321 D1 3.12962 0.00001 -0.00005 0.00009 0.00004 3.12966 D2 -1.08997 0.00001 0.00009 0.00013 0.00022 -1.08975 D3 -1.03180 -0.00000 -0.00007 -0.00002 -0.00009 -1.03189 D4 1.03180 0.00000 0.00007 0.00002 0.00009 1.03189 D5 1.08997 -0.00001 -0.00009 -0.00013 -0.00022 1.08975 D6 -3.12962 -0.00001 0.00005 -0.00009 -0.00004 -3.12966 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-1.679972D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4658 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0145 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0145 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.1556 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.0727 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1556 -DE/DX = 0.0 ! ! A4 A(5,1,6) 107.9915 -DE/DX = 0.0 ! ! A5 A(5,1,7) 107.1897 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.9915 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.7552 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.7552 -DE/DX = 0.0 ! ! A9 A(3,2,4) 106.7444 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.3139 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -62.4506 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -59.1178 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 59.1178 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 62.4506 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -179.3139 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013598 0.023552 0.033370 2 7 0 0.000412 0.000714 1.498942 3 1 0 0.945688 0.009651 1.867158 4 1 0 -0.464486 0.823816 1.867158 5 1 0 -1.013993 0.000984 -0.334506 6 1 0 0.515335 0.892586 -0.414284 7 1 0 0.507849 -0.877652 -0.334506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465809 0.000000 3 H 2.057125 1.014500 0.000000 4 H 2.057125 1.014500 1.628329 0.000000 5 H 1.091689 2.095364 2.947499 2.413780 0.000000 6 H 1.098797 2.172790 2.483900 2.483900 1.772050 7 H 1.091689 2.095364 2.413780 2.947499 1.757271 6 7 6 H 0.000000 7 H 1.772050 0.000000 Stoichiometry CH5N Framework group CS[SG(CHN),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049409 0.707179 0.000000 2 7 0 0.049409 -0.758630 -0.000000 3 1 0 -0.437516 -1.118144 0.814165 4 1 0 -0.437516 -1.118144 -0.814165 5 1 0 0.589281 1.065401 -0.878636 6 1 0 -0.945849 1.172815 0.000000 7 1 0 0.589281 1.065401 0.878636 --------------------------------------------------------------------- Rotational constants (GHZ): 103.7831353 22.7075263 21.8110150 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (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') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.29449 -10.18614 -0.87800 -0.66330 -0.49394 Alpha occ. eigenvalues -- -0.44389 -0.40718 -0.37254 -0.24404 Alpha virt. eigenvalues -- 0.00053 0.02707 0.04452 0.05476 0.09962 Alpha virt. eigenvalues -- 0.12099 0.13898 0.14620 0.15785 0.18278 Alpha virt. eigenvalues -- 0.19193 0.20453 0.23422 0.25931 0.39977 Alpha virt. eigenvalues -- 0.41512 0.48660 0.50420 0.56729 0.57510 Alpha virt. eigenvalues -- 0.59847 0.63606 0.69181 0.70487 0.72416 Alpha virt. eigenvalues -- 0.72855 0.78157 0.83500 0.98507 1.02338 Alpha virt. eigenvalues -- 1.11622 1.21091 1.21932 1.25137 1.33265 Alpha virt. eigenvalues -- 1.44629 1.46596 1.63624 1.72590 1.74308 Alpha virt. eigenvalues -- 1.77834 1.82608 1.92619 1.93617 2.14576 Alpha virt. eigenvalues -- 2.16612 2.24744 2.30842 2.33839 2.34372 Alpha virt. eigenvalues -- 2.55691 2.56658 2.62028 2.64197 2.71901 Alpha virt. eigenvalues -- 2.74058 2.85613 3.18905 3.31813 3.31977 Alpha virt. eigenvalues -- 3.33317 3.40224 3.47708 4.06816 4.20335 Alpha virt. eigenvalues -- 4.23066 4.72477 4.84984 4.97252 5.05095 Alpha virt. eigenvalues -- 5.05985 5.19428 5.27365 23.97302 35.59963 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.763811 0.279971 -0.038890 -0.038890 0.414357 0.433456 2 N 0.279971 6.578443 0.394969 0.394969 -0.033640 -0.094443 3 H -0.038890 0.394969 0.490309 -0.049038 0.007948 -0.001762 4 H -0.038890 0.394969 -0.049038 0.490309 -0.008957 -0.001762 5 H 0.414357 -0.033640 0.007948 -0.008957 0.581945 -0.040924 6 H 0.433456 -0.094443 -0.001762 -0.001762 -0.040924 0.654468 7 H 0.414357 -0.033640 -0.008957 0.007948 -0.026764 -0.040924 7 1 C 0.414357 2 N -0.033640 3 H -0.008957 4 H 0.007948 5 H -0.026764 6 H -0.040924 7 H 0.581945 Mulliken charges: 1 1 C -0.228172 2 N -0.486628 3 H 0.205422 4 H 0.205422 5 H 0.106034 6 H 0.091889 7 H 0.106034 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075785 2 N -0.075785 Electronic spatial extent (au): = 96.2113 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3209 Y= 0.3916 Z= 0.0000 Tot= 1.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3830 YY= -14.5759 ZZ= -12.7564 XY= 2.2461 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1446 YY= -0.3375 ZZ= 1.4820 XY= 2.2461 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5754 YYY= -1.9934 ZZZ= 0.0000 XYY= -2.6079 XXY= 0.6638 XXZ= 0.0000 XZZ= -0.5407 YZZ= -1.9205 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.4527 YYYY= -80.2906 ZZZZ= -24.5295 XXXY= -0.6823 XXXZ= -0.0000 YYYX= 2.3946 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -18.5529 XXZZ= -8.3068 YYZZ= -15.4499 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.4952 N-N= 4.194590521498D+01 E-N=-3.068972515773D+02 KE= 9.545524797156D+01 Symmetry A' KE= 9.072378662867D+01 Symmetry A" KE= 4.731461342892D+00 B after Tr= -0.011706 -0.020275 -0.003483 Rot= 0.999995 0.002664 -0.001538 0.000000 Ang= 0.35 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 H,1,B6,2,A5,3,D4,0 Variables: B1=1.46580901 B2=1.01450005 B3=1.01450005 B4=1.09168893 B5=1.09879711 B6=1.09168893 A1=110.75517837 A2=110.75517837 A3=109.15562643 A4=115.07273375 A5=109.15562643 D1=118.23550846 D2=179.31387679 D3=-59.11775423 D4=62.45061475 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C1H5N1\BESSELMAN\03-Apr -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\CH5N methy l amine\\0,1\C,0.0135977308,0.0235519606,0.0333704507\N,0.0004121228,0 .0007138176,1.4989422204\H,0.9456884985,0.0096511459,1.8671582668\H,-0 .4644861117,0.8238158367,1.8671582668\H,-1.0139928595,0.0009840308,-0. 3345058724\H,0.5153348311,0.8925861103,-0.4142841266\H,0.5078486254,-0 .8776515602,-0.3345058724\\Version=ES64L-G16RevC.01\State=1-A'\HF=-95. 8958338\RMSD=1.979e-09\RMSF=2.234e-05\Dipole=0.2611842,0.4523844,-0.14 47007\Quadrupole=0.598684,-0.4076697,-0.1910142,-0.8715279,0.8290401,1 .4359395\PG=CS [SG(C1H1N1),X(H4)]\\@ The archive entry for this job was punched. I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 0 minutes 39.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 39.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 08:16:15 2024. 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-1704971/126962/Gau-73298.chk" ----------------- CH5N methyl amine ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0135977308,0.0235519606,0.0333704507 N,0,0.0004121228,0.0007138176,1.4989422204 H,0,0.9456884985,0.0096511459,1.8671582668 H,0,-0.4644861117,0.8238158367,1.8671582668 H,0,-1.0139928595,0.0009840308,-0.3345058724 H,0,0.5153348311,0.8925861103,-0.4142841266 H,0,0.5078486254,-0.8776515602,-0.3345058724 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4658 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0917 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0988 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0145 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0145 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.1556 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.0727 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.1556 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 107.9915 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 107.1897 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 107.9915 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.7552 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.7552 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 106.7444 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 179.3139 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -62.4506 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -59.1178 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 59.1178 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 62.4506 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) -179.3139 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 0.013598 0.023552 0.033370 2 7 0 0.000412 0.000714 1.498942 3 1 0 0.945688 0.009651 1.867158 4 1 0 -0.464486 0.823816 1.867158 5 1 0 -1.013993 0.000984 -0.334506 6 1 0 0.515335 0.892586 -0.414284 7 1 0 0.507849 -0.877652 -0.334506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465809 0.000000 3 H 2.057125 1.014500 0.000000 4 H 2.057125 1.014500 1.628329 0.000000 5 H 1.091689 2.095364 2.947499 2.413780 0.000000 6 H 1.098797 2.172790 2.483900 2.483900 1.772050 7 H 1.091689 2.095364 2.413780 2.947499 1.757271 6 7 6 H 0.000000 7 H 1.772050 0.000000 Stoichiometry CH5N Framework group CS[SG(CHN),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049409 0.707179 -0.000000 2 7 0 0.049409 -0.758630 0.000000 3 1 0 -0.437516 -1.118144 0.814165 4 1 0 -0.437516 -1.118144 -0.814165 5 1 0 0.589281 1.065401 -0.878636 6 1 0 -0.945849 1.172815 -0.000000 7 1 0 0.589281 1.065401 0.878636 --------------------------------------------------------------------- Rotational constants (GHZ): 103.7831353 22.7075263 21.8110150 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9459052150 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 84 RedAO= T EigKep= 1.54D-03 NBF= 55 29 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 55 29 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126962/Gau-73298.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") (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') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=9607480. 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) = -95.8958337842 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 84 NBasis= 84 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 84 NOA= 9 NOB= 9 NVA= 75 NVB= 75 **** Warning!!: The largest alpha MO coefficient is 0.14417880D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 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=9610660. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 3.75D-15 5.56D-09 XBig12= 1.37D+01 1.47D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 3.75D-15 5.56D-09 XBig12= 1.22D+00 3.59D-01. 18 vectors produced by pass 2 Test12= 3.75D-15 5.56D-09 XBig12= 1.56D-02 4.19D-02. 18 vectors produced by pass 3 Test12= 3.75D-15 5.56D-09 XBig12= 3.89D-05 1.81D-03. 18 vectors produced by pass 4 Test12= 3.75D-15 5.56D-09 XBig12= 4.20D-08 5.00D-05. 9 vectors produced by pass 5 Test12= 3.75D-15 5.56D-09 XBig12= 3.60D-11 1.33D-06. 3 vectors produced by pass 6 Test12= 3.75D-15 5.56D-09 XBig12= 2.39D-14 3.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 102 with 18 vectors. Isotropic polarizability for W= 0.000000 23.86 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") (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') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.29449 -10.18614 -0.87800 -0.66330 -0.49394 Alpha occ. eigenvalues -- -0.44389 -0.40718 -0.37254 -0.24404 Alpha virt. eigenvalues -- 0.00053 0.02707 0.04452 0.05476 0.09962 Alpha virt. eigenvalues -- 0.12099 0.13898 0.14620 0.15785 0.18278 Alpha virt. eigenvalues -- 0.19193 0.20453 0.23422 0.25931 0.39977 Alpha virt. eigenvalues -- 0.41512 0.48660 0.50420 0.56729 0.57510 Alpha virt. eigenvalues -- 0.59847 0.63606 0.69181 0.70487 0.72416 Alpha virt. eigenvalues -- 0.72855 0.78157 0.83500 0.98507 1.02338 Alpha virt. eigenvalues -- 1.11622 1.21091 1.21932 1.25137 1.33265 Alpha virt. eigenvalues -- 1.44629 1.46596 1.63624 1.72590 1.74308 Alpha virt. eigenvalues -- 1.77834 1.82608 1.92619 1.93617 2.14576 Alpha virt. eigenvalues -- 2.16612 2.24744 2.30842 2.33839 2.34372 Alpha virt. eigenvalues -- 2.55691 2.56658 2.62028 2.64197 2.71901 Alpha virt. eigenvalues -- 2.74058 2.85613 3.18905 3.31813 3.31977 Alpha virt. eigenvalues -- 3.33317 3.40224 3.47708 4.06816 4.20335 Alpha virt. eigenvalues -- 4.23066 4.72477 4.84984 4.97252 5.05095 Alpha virt. eigenvalues -- 5.05985 5.19428 5.27365 23.97302 35.59963 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.763811 0.279971 -0.038890 -0.038890 0.414357 0.433456 2 N 0.279971 6.578443 0.394969 0.394969 -0.033640 -0.094443 3 H -0.038890 0.394969 0.490309 -0.049038 0.007948 -0.001762 4 H -0.038890 0.394969 -0.049038 0.490309 -0.008957 -0.001762 5 H 0.414357 -0.033640 0.007948 -0.008957 0.581945 -0.040924 6 H 0.433456 -0.094443 -0.001762 -0.001762 -0.040924 0.654468 7 H 0.414357 -0.033640 -0.008957 0.007948 -0.026764 -0.040924 7 1 C 0.414357 2 N -0.033640 3 H -0.008957 4 H 0.007948 5 H -0.026764 6 H -0.040924 7 H 0.581945 Mulliken charges: 1 1 C -0.228172 2 N -0.486628 3 H 0.205422 4 H 0.205422 5 H 0.106034 6 H 0.091889 7 H 0.106034 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075785 2 N -0.075785 APT charges: 1 1 C 0.339037 2 N -0.475905 3 H 0.134258 4 H 0.134258 5 H -0.023027 6 H -0.085594 7 H -0.023027 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.207389 2 N -0.207389 Electronic spatial extent (au): = 96.2113 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3209 Y= 0.3916 Z= -0.0000 Tot= 1.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3830 YY= -14.5759 ZZ= -12.7564 XY= 2.2461 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1446 YY= -0.3375 ZZ= 1.4820 XY= 2.2461 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5754 YYY= -1.9934 ZZZ= 0.0000 XYY= -2.6079 XXY= 0.6638 XXZ= 0.0000 XZZ= -0.5407 YZZ= -1.9205 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.4527 YYYY= -80.2906 ZZZZ= -24.5295 XXXY= -0.6823 XXXZ= -0.0000 YYYX= 2.3946 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -18.5529 XXZZ= -8.3068 YYZZ= -15.4499 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.4952 N-N= 4.194590521498D+01 E-N=-3.068972516966D+02 KE= 9.545524803694D+01 Symmetry A' KE= 9.072378668173D+01 Symmetry A" KE= 4.731461355215D+00 Exact polarizability: 23.234 -0.432 25.945 0.000 0.000 22.389 Approx polarizability: 29.682 -0.249 30.784 0.000 0.000 29.985 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 --- -0.0010 -0.0007 -0.0006 8.4004 9.9378 11.8588 Low frequencies --- 299.4782 836.4417 976.2551 Diagonal vibrational polarizability: 3.5764796 3.8665190 10.7349522 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 -- 299.4776 836.4417 976.2551 Red. masses -- 1.0297 1.2327 1.0495 Frc consts -- 0.0544 0.5081 0.5893 IR Inten -- 35.2742 162.8188 0.1612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 -0.04 -0.00 0.00 -0.00 -0.06 2 7 -0.00 0.00 -0.04 -0.09 0.09 0.00 -0.00 0.00 -0.01 3 1 0.50 -0.01 0.25 0.51 -0.39 0.10 -0.11 0.45 0.13 4 1 -0.50 0.01 0.25 0.51 -0.39 -0.10 0.11 -0.45 0.13 5 1 0.31 0.05 0.20 0.10 -0.14 0.02 0.03 0.46 0.15 6 1 0.00 0.00 -0.31 0.11 0.24 0.00 -0.00 -0.00 0.27 7 1 -0.31 -0.05 0.20 0.10 -0.14 -0.02 -0.03 -0.46 0.15 4 5 6 A' A' A" Frequencies -- 1049.6005 1168.6221 1346.4684 Red. masses -- 3.5961 1.3809 1.3509 Frc consts -- 2.3341 1.1111 1.4430 IR Inten -- 11.7047 6.6438 0.0169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.35 -0.00 -0.14 -0.04 -0.00 0.00 -0.00 0.14 2 7 -0.00 -0.31 -0.00 0.10 0.03 0.00 -0.00 0.00 -0.10 3 1 0.08 -0.41 0.01 -0.16 0.14 -0.08 -0.06 0.54 0.11 4 1 0.08 -0.41 -0.01 -0.16 0.14 0.08 0.06 -0.54 0.11 5 1 0.12 0.13 0.01 0.24 -0.41 0.08 -0.12 -0.34 -0.08 6 1 0.10 0.60 0.00 0.16 0.62 0.00 -0.00 -0.00 -0.31 7 1 0.12 0.13 -0.01 0.24 -0.41 -0.08 0.12 0.34 -0.08 7 8 9 A' A' A" Frequencies -- 1458.9819 1498.3975 1517.6424 Red. masses -- 1.1594 1.0520 1.0335 Frc consts -- 1.4541 1.3916 1.4024 IR Inten -- 1.6416 7.6741 5.0315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 0.00 -0.05 0.03 0.00 0.00 0.00 -0.04 2 7 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 3 1 -0.01 0.02 0.01 0.01 -0.01 0.01 -0.01 0.08 0.01 4 1 -0.01 0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.08 0.01 5 1 0.05 0.55 0.29 0.51 0.02 0.33 0.35 -0.36 0.05 6 1 0.20 0.41 0.00 -0.23 -0.46 -0.00 -0.00 -0.00 0.68 7 1 0.05 0.55 -0.29 0.51 0.02 -0.33 -0.35 0.36 0.05 10 11 12 A' A' A' Frequencies -- 1666.7267 2967.5441 3056.6472 Red. masses -- 1.0829 1.0576 1.0756 Frc consts -- 1.7725 5.4872 5.9212 IR Inten -- 28.1724 92.5604 32.3701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 -0.06 0.04 -0.00 0.07 0.03 0.00 2 7 -0.03 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 1 0.31 0.48 0.41 0.00 0.00 0.01 0.01 0.00 -0.01 4 1 0.31 0.48 -0.41 0.00 0.00 -0.01 0.01 0.00 0.01 5 1 0.01 -0.05 -0.01 -0.12 -0.06 0.15 -0.33 -0.21 0.56 6 1 -0.01 0.04 0.00 0.88 -0.38 0.00 -0.22 0.10 0.00 7 1 0.01 -0.05 0.01 -0.12 -0.06 -0.15 -0.33 -0.21 -0.56 13 14 15 A" A' A" Frequencies -- 3090.9377 3497.0730 3571.2285 Red. masses -- 1.1033 1.0491 1.0934 Frc consts -- 6.2103 7.5591 8.2163 IR Inten -- 29.4604 0.7482 1.9440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 7 -0.00 0.00 0.00 0.04 0.04 -0.00 -0.00 0.00 -0.08 3 1 0.01 0.00 -0.01 -0.30 -0.25 0.59 -0.34 -0.25 0.56 4 1 -0.01 -0.00 -0.01 -0.30 -0.25 -0.59 0.34 0.25 0.56 5 1 -0.36 -0.22 0.56 -0.01 -0.00 0.01 -0.01 -0.01 0.01 6 1 -0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.00 7 1 0.36 0.22 0.56 -0.01 -0.00 -0.01 0.01 0.01 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 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 31.04220 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 17.389542 79.477667 82.744485 X 0.057455 0.000000 0.998348 Y 0.998348 0.000000 -0.057455 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.98081 1.08979 1.04676 Rotational constants (GHZ): 103.78314 22.70753 21.81102 Zero-point vibrational energy 167489.4 (Joules/Mol) 40.03093 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 430.88 1203.45 1404.61 1510.14 1681.39 (Kelvin) 1937.27 2099.15 2155.86 2183.55 2398.05 4269.63 4397.83 4447.17 5031.51 5138.20 Zero-point correction= 0.063793 (Hartree/Particle) Thermal correction to Energy= 0.067232 Thermal correction to Enthalpy= 0.068176 Thermal correction to Gibbs Free Energy= 0.040857 Sum of electronic and zero-point Energies= -95.832040 Sum of electronic and thermal Energies= -95.828602 Sum of electronic and thermal Enthalpies= -95.827658 Sum of electronic and thermal Free Energies= -95.854976 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.189 9.586 57.498 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.231 Rotational 0.889 2.981 19.375 Vibrational 40.411 3.624 1.891 Vibration 1 0.692 1.675 1.420 Q Log10(Q) Ln(Q) Total Bot 0.161050D-18 -18.793040 -43.272573 Total V=0 0.354682D+11 10.549839 24.291902 Vib (Bot) 0.618865D-29 -29.208404 -67.254836 Vib (Bot) 1 0.635214D+00 -0.197080 -0.453793 Vib (V=0) 0.136293D+01 0.134474 0.309639 Vib (V=0) 1 0.130839D+01 0.116738 0.268799 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.679802D+07 6.832383 15.732142 Rotational 0.382809D+04 3.582982 8.250120 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028202 -0.000048847 0.000000299 2 7 0.000026466 0.000045840 0.000000305 3 1 -0.000025984 -0.000012260 -0.000024465 4 1 0.000002375 -0.000028633 -0.000024465 5 1 0.000007805 0.000014667 0.000017671 6 1 0.000008741 0.000015140 0.000012984 7 1 0.000008799 0.000014092 0.000017671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048847 RMS 0.000022342 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048786 RMS 0.000019524 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00226 0.02954 0.06184 0.06346 0.12479 Eigenvalues --- 0.14313 0.14397 0.17705 0.19907 0.31165 Eigenvalues --- 0.33211 0.33283 0.36342 0.44680 0.44733 Angle between quadratic step and forces= 47.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012010 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.97D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76998 -0.00005 0.00000 -0.00011 -0.00011 2.76987 R2 2.06299 -0.00001 0.00000 -0.00005 -0.00005 2.06294 R3 2.07643 0.00001 0.00000 0.00005 0.00005 2.07647 R4 2.06299 -0.00001 0.00000 -0.00005 -0.00005 2.06294 R5 1.91713 -0.00003 0.00000 -0.00009 -0.00009 1.91704 R6 1.91713 -0.00003 0.00000 -0.00009 -0.00009 1.91704 A1 1.90513 -0.00001 0.00000 -0.00003 -0.00003 1.90509 A2 2.00840 -0.00003 0.00000 -0.00019 -0.00019 2.00821 A3 1.90513 -0.00001 0.00000 -0.00003 -0.00003 1.90509 A4 1.88481 0.00001 0.00000 0.00001 0.00001 1.88482 A5 1.87081 0.00002 0.00000 0.00026 0.00026 1.87108 A6 1.88481 0.00001 0.00000 0.00001 0.00001 1.88482 A7 1.93304 -0.00002 0.00000 -0.00002 -0.00002 1.93302 A8 1.93304 -0.00002 0.00000 -0.00002 -0.00002 1.93302 A9 1.86304 0.00002 0.00000 0.00022 0.00022 1.86326 D1 3.12962 0.00001 0.00000 0.00002 0.00002 3.12964 D2 -1.08997 0.00001 0.00000 0.00026 0.00026 -1.08970 D3 -1.03180 -0.00000 0.00000 -0.00012 -0.00012 -1.03192 D4 1.03180 0.00000 0.00000 0.00012 0.00012 1.03192 D5 1.08997 -0.00001 0.00000 -0.00026 -0.00026 1.08970 D6 -3.12962 -0.00001 0.00000 -0.00002 -0.00002 -3.12964 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.832308D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4658 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0145 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0145 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.1556 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.0727 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1556 -DE/DX = 0.0 ! ! A4 A(5,1,6) 107.9915 -DE/DX = 0.0 ! ! A5 A(5,1,7) 107.1897 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.9915 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.7552 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.7552 -DE/DX = 0.0 ! ! A9 A(3,2,4) 106.7444 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.3139 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -62.4506 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -59.1178 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 59.1178 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 62.4506 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -179.3139 -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 0.542040D+00 0.137773D+01 0.459560D+01 x 0.261184D+00 0.663864D+00 0.221441D+01 y 0.452384D+00 0.114985D+01 0.383547D+01 z -0.144701D+00 -0.367793D+00 -0.122682D+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 0.238563D+02 0.353514D+01 0.393337D+01 aniso 0.330363D+01 0.489548D+00 0.544695D+00 xx 0.226047D+02 0.334967D+01 0.372701D+01 yx 0.373089D+00 0.552861D-01 0.615141D-01 yy 0.230355D+02 0.341350D+01 0.379804D+01 zx -0.240380D+00 -0.356206D-01 -0.396333D-01 zy -0.416350D+00 -0.616968D-01 -0.686469D-01 zz 0.259287D+02 0.384224D+01 0.427507D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.03724593 -0.06451184 0.03269236 7 1.36510379 -2.36442911 -0.75467656 1 3.15398235 -2.38576110 -0.06559359 1 0.48913855 -3.92430939 -0.06559359 1 -1.87019207 -0.08149358 -0.75301268 1 -0.11726271 0.20310497 2.08599497 1 1.00567154 1.57888705 -0.75301268 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.542040D+00 0.137773D+01 0.459560D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.542040D+00 0.137773D+01 0.459560D+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 0.238563D+02 0.353514D+01 0.393337D+01 aniso 0.330363D+01 0.489548D+00 0.544695D+00 xx 0.231646D+02 0.343264D+01 0.381932D+01 yx -0.134289D+01 -0.198995D+00 -0.221412D+00 yy 0.247152D+02 0.366242D+01 0.407499D+01 zx -0.550582D+00 -0.815879D-01 -0.907788D-01 zy 0.953636D+00 0.141314D+00 0.157233D+00 zz 0.236891D+02 0.351036D+01 0.390580D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C1H5N1\BESSELMAN\03-Apr -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\CH5N methyl amine\\0,1\C,0.0135977308,0.0235519606,0.033 3704507\N,0.0004121228,0.0007138176,1.4989422204\H,0.9456884985,0.0096 511459,1.8671582668\H,-0.4644861117,0.8238158367,1.8671582668\H,-1.013 9928595,0.0009840308,-0.3345058724\H,0.5153348311,0.8925861103,-0.4142 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7,-0.00001767,-0.00000874,-0.00001514,-0.00001298,-0.00000880,-0.00001 409,-0.00001767\\\@ The archive entry for this job was punched. I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 0 minutes 44.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 44.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 08:16:59 2024.