Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385251/Gau-429925.inp" -scrdir="/scratch/webmo-1704971/385251/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 429928. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-May-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; -------------------- C2H7N dimethyl amine -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.52 B2 1.52 B3 1.09 B4 1.09 B5 1.09 B6 1.07 B7 1.09 B8 1.09 B9 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 D1 180. D2 -60. D3 60. D4 120. D5 180. D6 -60. D7 60. 8 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(1,8) 1.09 estimate D2E/DX2 ! ! R3 R(1,9) 1.09 estimate D2E/DX2 ! ! R4 R(1,10) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.52 estimate D2E/DX2 ! ! R6 R(2,7) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.09 estimate D2E/DX2 ! ! R8 R(3,5) 1.09 estimate D2E/DX2 ! ! R9 R(3,6) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A5 A(8,1,10) 109.4712 estimate D2E/DX2 ! ! A6 A(9,1,10) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A15 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(9,1,2,7) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,7) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -60.0 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= 46 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 6 0 1.433070 0.000000 2.026667 4 1 0 1.433070 0.000000 3.116667 5 1 0 1.946901 -0.889981 1.663333 6 1 0 1.946901 0.889981 1.663333 7 1 0 -0.504403 0.873651 1.876667 8 1 0 -1.027662 0.000000 -0.363333 9 1 0 0.513831 0.889981 -0.363333 10 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 C 2.482150 1.520000 0.000000 4 H 3.430350 2.145468 1.090000 0.000000 5 H 2.710935 2.145468 1.090000 1.779963 0.000000 6 H 2.710935 2.145468 1.090000 1.779963 1.779963 7 H 2.130626 1.070000 2.130626 2.460623 3.027342 8 H 1.090000 2.145468 3.430350 4.262112 3.707758 9 H 1.090000 2.145468 2.710935 3.707758 3.054396 10 H 1.090000 2.145468 2.710935 3.707758 2.482150 6 7 8 9 10 6 H 0.000000 7 H 2.460623 0.000000 8 H 3.707758 2.460623 0.000000 9 H 2.482150 2.460623 1.779963 0.000000 10 H 3.054396 3.027342 1.779963 1.779963 0.000000 Stoichiometry C2H7N Framework group CS[SG(HN),X(C2H6)] Deg. of freedom 13 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 0.033602 -0.245374 1.241075 2 7 0 0.033602 0.632199 -0.000000 3 6 0 0.033602 -0.245374 -1.241075 4 1 0 0.033602 0.383938 -2.131056 5 1 0 0.923583 -0.874686 -1.241075 6 1 0 -0.856379 -0.874686 -1.241075 7 1 0 -0.840049 1.249963 -0.000000 8 1 0 0.033602 0.383938 2.131056 9 1 0 -0.856379 -0.874686 1.241075 10 1 0 0.923583 -0.874686 1.241075 --------------------------------------------------------------------- Rotational constants (GHZ): 31.7953722 9.0031451 7.8450360 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1954610017 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 123 RedAO= T EigKep= 7.08D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 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") (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') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (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=44390339. 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) = -135.205325091 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0063 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (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') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (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 -- -14.30543 -10.18692 -10.18690 -0.87353 -0.69599 Alpha occ. eigenvalues -- -0.62894 -0.47645 -0.44240 -0.42384 -0.39504 Alpha occ. eigenvalues -- -0.37196 -0.36358 -0.22754 Alpha virt. eigenvalues -- 0.00197 0.02252 0.02796 0.04252 0.05742 Alpha virt. eigenvalues -- 0.06823 0.07877 0.11150 0.11625 0.12813 Alpha virt. eigenvalues -- 0.15378 0.16453 0.17153 0.19095 0.20446 Alpha virt. eigenvalues -- 0.21236 0.21647 0.22334 0.24096 0.25953 Alpha virt. eigenvalues -- 0.28872 0.39080 0.40093 0.43503 0.47176 Alpha virt. eigenvalues -- 0.47380 0.50082 0.53391 0.56682 0.58607 Alpha virt. eigenvalues -- 0.60513 0.61435 0.65279 0.66345 0.68155 Alpha virt. eigenvalues -- 0.68365 0.71273 0.76190 0.78647 0.81562 Alpha virt. eigenvalues -- 0.89216 0.95347 0.98135 1.01711 1.07213 Alpha virt. eigenvalues -- 1.10673 1.15836 1.19541 1.24042 1.25810 Alpha virt. eigenvalues -- 1.29502 1.37136 1.44021 1.46345 1.47042 Alpha virt. eigenvalues -- 1.66583 1.74219 1.75848 1.76331 1.80660 Alpha virt. eigenvalues -- 1.83160 1.88620 1.91644 1.94217 1.99982 Alpha virt. eigenvalues -- 2.13826 2.16440 2.18965 2.28275 2.28914 Alpha virt. eigenvalues -- 2.32851 2.33280 2.35379 2.38732 2.43039 Alpha virt. eigenvalues -- 2.58543 2.63350 2.65927 2.66948 2.68134 Alpha virt. eigenvalues -- 2.69722 2.86580 2.90604 3.14974 3.17277 Alpha virt. eigenvalues -- 3.20585 3.28239 3.29788 3.31445 3.33072 Alpha virt. eigenvalues -- 3.45185 3.47138 3.50824 3.60887 3.64187 Alpha virt. eigenvalues -- 4.08925 4.20278 4.23133 4.23392 4.25700 Alpha virt. eigenvalues -- 4.76473 4.78783 5.11513 5.12509 5.17175 Alpha virt. eigenvalues -- 5.31738 5.33832 23.93638 24.01251 35.49874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.851214 0.294987 -0.120229 0.010467 -0.004573 0.002764 2 N 0.294987 6.698288 0.294987 -0.030451 -0.033696 -0.093839 3 C -0.120229 0.294987 4.851214 0.405750 0.415520 0.419514 4 H 0.010467 -0.030451 0.405750 0.568623 -0.024439 -0.034900 5 H -0.004573 -0.033696 0.415520 -0.024439 0.572878 -0.042920 6 H 0.002764 -0.093839 0.419514 -0.034900 -0.042920 0.644545 7 H -0.035099 0.365959 -0.035099 -0.005194 0.006421 -0.005033 8 H 0.405750 -0.030451 0.010467 -0.000385 0.000105 -0.000370 9 H 0.419514 -0.093839 0.002764 -0.000370 -0.002529 0.018261 10 H 0.415520 -0.033696 -0.004573 0.000105 0.004671 -0.002529 7 8 9 10 1 C -0.035099 0.405750 0.419514 0.415520 2 N 0.365959 -0.030451 -0.093839 -0.033696 3 C -0.035099 0.010467 0.002764 -0.004573 4 H -0.005194 -0.000385 -0.000370 0.000105 5 H 0.006421 0.000105 -0.002529 0.004671 6 H -0.005033 -0.000370 0.018261 -0.002529 7 H 0.520701 -0.005194 -0.005033 0.006421 8 H -0.005194 0.568623 -0.034900 -0.024439 9 H -0.005033 -0.034900 0.644545 -0.042920 10 H 0.006421 -0.024439 -0.042920 0.572878 Mulliken charges: 1 1 C -0.240314 2 N -0.338249 3 C -0.240314 4 H 0.110794 5 H 0.108562 6 H 0.094507 7 H 0.191151 8 H 0.110794 9 H 0.094507 10 H 0.108562 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.073549 2 N -0.147099 3 C 0.073549 Electronic spatial extent (au): = 211.3356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0240 Y= -0.6770 Z= -0.0000 Tot= 1.2276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0610 YY= -22.0238 ZZ= -19.8997 XY= -2.4761 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0662 YY= -1.0290 ZZ= 1.0951 XY= -2.4761 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1100 YYY= 0.9425 ZZZ= 0.0000 XYY= -2.5396 XXY= -0.4434 XXZ= 0.0000 XZZ= 0.6262 YZZ= 2.1828 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.6196 YYYY= -67.0575 ZZZZ= -186.6824 XXXY= -1.0788 XXXZ= -0.0000 YYYX= -3.4614 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -16.2538 XXZZ= -39.8822 YYZZ= -42.1407 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3682 N-N= 8.219546100171D+01 E-N=-4.781633708589D+02 KE= 1.343623332363D+02 Symmetry A' KE= 9.241340572009D+01 Symmetry A" KE= 4.194892751618D+01 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 -0.002738011 0.007335291 0.032379308 2 7 0.005341762 0.013931715 -0.003777196 3 6 -0.031440174 0.007335291 -0.008211681 4 1 -0.000263696 -0.000701447 -0.000146449 5 1 -0.001649334 -0.000589264 0.000011110 6 1 0.008005023 0.002174991 0.000202561 7 1 0.020777143 -0.030370856 -0.014691659 8 1 0.000050175 -0.000701447 0.000297431 9 1 0.002477364 0.002174991 -0.007614729 10 1 -0.000560253 -0.000589264 0.001551304 ------------------------------------------------------------------- Cartesian Forces: Max 0.032379308 RMS 0.011791619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039489250 RMS 0.009735508 Search for a local minimum. Step number 1 out of a maximum of 46 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 0.00230 0.02571 0.07239 0.07239 Eigenvalues --- 0.07239 0.07239 0.10323 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.23444 Eigenvalues --- 0.30367 0.30367 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.37230 RFO step: Lambda=-1.15663701D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04570452 RMS(Int)= 0.00132749 Iteration 2 RMS(Cart)= 0.00162801 RMS(Int)= 0.00029365 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00029364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029364 ClnCor: largest displacement from symmetrization is 6.26D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.02661 0.00000 -0.08442 -0.08442 2.78796 R2 2.05980 -0.00015 0.00000 -0.00041 -0.00041 2.05939 R3 2.05980 0.00548 0.00000 0.01524 0.01524 2.07504 R4 2.05980 -0.00030 0.00000 -0.00083 -0.00083 2.05897 R5 2.87238 -0.02661 0.00000 -0.08442 -0.08442 2.78796 R6 2.02201 -0.03949 0.00000 -0.10287 -0.10287 1.91913 R7 2.05980 -0.00015 0.00000 -0.00041 -0.00041 2.05939 R8 2.05980 -0.00030 0.00000 -0.00083 -0.00083 2.05897 R9 2.05980 0.00548 0.00000 0.01524 0.01524 2.07504 A1 1.91063 -0.00159 0.00000 -0.01088 -0.01141 1.89922 A2 1.91063 0.01034 0.00000 0.06710 0.06701 1.97764 A3 1.91063 -0.00429 0.00000 -0.03019 -0.03032 1.88031 A4 1.91063 -0.00223 0.00000 -0.00261 -0.00305 1.90758 A5 1.91063 0.00014 0.00000 -0.01282 -0.01344 1.89719 A6 1.91063 -0.00237 0.00000 -0.01060 -0.01030 1.90033 A7 1.91063 0.00631 0.00000 0.01599 0.01581 1.92644 A8 1.91063 -0.00317 0.00000 -0.03706 -0.03735 1.87328 A9 1.91063 -0.00317 0.00000 -0.03706 -0.03735 1.87328 A10 1.91063 -0.00159 0.00000 -0.01088 -0.01141 1.89922 A11 1.91063 -0.00429 0.00000 -0.03019 -0.03032 1.88031 A12 1.91063 0.01034 0.00000 0.06710 0.06701 1.97764 A13 1.91063 0.00014 0.00000 -0.01282 -0.01344 1.89719 A14 1.91063 -0.00223 0.00000 -0.00261 -0.00305 1.90758 A15 1.91063 -0.00237 0.00000 -0.01060 -0.01030 1.90033 D1 3.14159 -0.00067 0.00000 0.03164 0.03167 -3.10992 D2 -1.04720 -0.00263 0.00000 -0.02664 -0.02650 -1.07370 D3 -1.04720 0.00195 0.00000 0.06288 0.06311 -0.98408 D4 1.04720 -0.00001 0.00000 0.00460 0.00494 1.05214 D5 1.04720 0.00276 0.00000 0.07250 0.07207 1.11927 D6 3.14159 0.00080 0.00000 0.01422 0.01390 -3.12769 D7 3.14159 0.00067 0.00000 -0.03164 -0.03167 3.10992 D8 -1.04720 -0.00276 0.00000 -0.07250 -0.07207 -1.11927 D9 1.04720 -0.00195 0.00000 -0.06288 -0.06311 0.98408 D10 1.04720 0.00263 0.00000 0.02664 0.02650 1.07370 D11 3.14159 -0.00080 0.00000 -0.01422 -0.01390 3.12769 D12 -1.04720 0.00001 0.00000 -0.00460 -0.00494 -1.05214 Item Value Threshold Converged? Maximum Force 0.039489 0.000450 NO RMS Force 0.009736 0.000300 NO Maximum Displacement 0.130639 0.001800 NO RMS Displacement 0.046358 0.001200 NO Predicted change in Energy=-6.136487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008837 0.018715 0.030225 2 7 0 0.021644 -0.029830 1.504695 3 6 0 1.407519 0.018715 2.008260 4 1 0 1.385984 0.014102 3.097822 5 1 0 1.917029 -0.881162 1.665100 6 1 0 1.965805 0.897825 1.660080 7 1 0 -0.451098 0.804520 1.838975 8 1 0 -1.025590 0.014102 -0.312659 9 1 0 0.523199 0.897825 -0.380072 10 1 0 0.502208 -0.881162 -0.335759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475324 0.000000 3 C 2.422587 1.475324 0.000000 4 H 3.362544 2.097953 1.089785 0.000000 5 H 2.669042 2.083982 1.089559 1.770932 0.000000 6 H 2.694250 2.159733 1.098065 1.784449 1.779663 7 H 2.024995 1.015562 2.024995 2.363118 2.912007 8 H 1.089785 2.097953 3.362544 4.176969 3.656779 9 H 1.098065 2.159733 2.694250 3.690678 3.047996 10 H 1.089559 2.083982 2.669042 3.656779 2.450541 6 7 8 9 10 6 H 0.000000 7 H 2.425310 0.000000 8 H 3.690678 2.363118 0.000000 9 H 2.498666 2.425310 1.784449 0.000000 10 H 3.047996 2.912007 1.770932 1.779663 0.000000 Stoichiometry C2H7N Framework group CS[SG(HN),X(C2H6)] Deg. of freedom 13 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 0.028603 -0.231695 1.211294 2 7 0 0.028603 0.610535 0.000000 3 6 0 0.028603 -0.231695 -1.211294 4 1 0 -0.004063 0.414138 -2.088484 5 1 0 0.962382 -0.792943 -1.225270 6 1 0 -0.811185 -0.938133 -1.249333 7 1 0 -0.837731 1.140470 0.000000 8 1 0 -0.004063 0.414138 2.088484 9 1 0 -0.811185 -0.938133 1.249333 10 1 0 0.962382 -0.792943 1.225270 --------------------------------------------------------------------- Rotational constants (GHZ): 33.5082424 9.3603127 8.2248187 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.8667576486 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 123 RedAO= T EigKep= 6.41D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385251/Gau-429928.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.000000 0.000000 -0.022170 Ang= -2.54 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (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') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (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=44390339. 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) = -135.211502076 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0047 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 -0.003096648 -0.002788807 0.010666948 2 7 0.009097039 0.006998225 -0.006432578 3 6 -0.011089111 -0.002788807 -0.000636102 4 1 0.001864923 -0.000009880 0.000898917 5 1 0.003128742 -0.000533066 0.000940616 6 1 0.001894701 0.000570295 -0.000325909 7 1 -0.002668711 -0.001475309 0.001887063 8 1 -0.000225866 -0.000009880 -0.002057905 9 1 0.000938837 0.000570295 -0.001677704 10 1 0.000156093 -0.000533066 -0.003263345 ------------------------------------------------------------------- Cartesian Forces: Max 0.011089111 RMS 0.004028236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005189136 RMS 0.001989011 Search for a local minimum. Step number 2 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.18D-03 DEPred=-6.14D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 5.0454D-01 7.4830D-01 Trust test= 1.01D+00 RLast= 2.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.03033 0.06796 0.06816 Eigenvalues --- 0.07447 0.07550 0.10217 0.14849 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17167 0.22676 Eigenvalues --- 0.28368 0.30367 0.34571 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34865 0.38970 RFO step: Lambda=-1.30770018D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.02291. Iteration 1 RMS(Cart)= 0.03061769 RMS(Int)= 0.00102082 Iteration 2 RMS(Cart)= 0.00097959 RMS(Int)= 0.00044820 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00044820 ClnCor: largest displacement from symmetrization is 8.53D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78796 -0.00374 -0.00193 -0.01964 -0.02157 2.76639 R2 2.05939 0.00086 -0.00001 0.00249 0.00248 2.06187 R3 2.07504 0.00152 0.00035 0.00575 0.00610 2.08114 R4 2.05897 0.00161 -0.00002 0.00463 0.00461 2.06358 R5 2.78796 -0.00374 -0.00193 -0.01964 -0.02157 2.76639 R6 1.91913 0.00065 -0.00236 -0.00693 -0.00929 1.90984 R7 2.05939 0.00086 -0.00001 0.00249 0.00248 2.06187 R8 2.05897 0.00161 -0.00002 0.00463 0.00461 2.06358 R9 2.07504 0.00152 0.00035 0.00575 0.00610 2.08114 A1 1.89922 0.00197 -0.00026 0.01172 0.01135 1.91058 A2 1.97764 0.00052 0.00154 0.00805 0.00950 1.98714 A3 1.88031 0.00359 -0.00069 0.02065 0.01984 1.90016 A4 1.90758 -0.00149 -0.00007 -0.01052 -0.01066 1.89693 A5 1.89719 -0.00235 -0.00031 -0.01450 -0.01494 1.88225 A6 1.90033 -0.00232 -0.00024 -0.01604 -0.01636 1.88396 A7 1.92644 0.00519 0.00036 0.03557 0.03488 1.96132 A8 1.87328 -0.00032 -0.00086 0.02874 0.02629 1.89957 A9 1.87328 -0.00032 -0.00086 0.02874 0.02629 1.89957 A10 1.89922 0.00197 -0.00026 0.01172 0.01135 1.91058 A11 1.88031 0.00359 -0.00069 0.02065 0.01984 1.90016 A12 1.97764 0.00052 0.00154 0.00805 0.00950 1.98714 A13 1.89719 -0.00235 -0.00031 -0.01450 -0.01494 1.88225 A14 1.90758 -0.00149 -0.00007 -0.01052 -0.01066 1.89693 A15 1.90033 -0.00232 -0.00024 -0.01604 -0.01636 1.88396 D1 -3.10992 -0.00078 0.00073 0.01700 0.01749 -3.09243 D2 -1.07370 0.00145 -0.00061 0.08682 0.08652 -0.98718 D3 -0.98408 -0.00092 0.00145 0.01736 0.01852 -0.96556 D4 1.05214 0.00130 0.00011 0.08718 0.08756 1.13970 D5 1.11927 -0.00104 0.00165 0.01647 0.01782 1.13709 D6 -3.12769 0.00119 0.00032 0.08629 0.08686 -3.04084 D7 3.10992 0.00078 -0.00073 -0.01700 -0.01749 3.09243 D8 -1.11927 0.00104 -0.00165 -0.01647 -0.01782 -1.13709 D9 0.98408 0.00092 -0.00145 -0.01736 -0.01852 0.96556 D10 1.07370 -0.00145 0.00061 -0.08682 -0.08652 0.98718 D11 3.12769 -0.00119 -0.00032 -0.08629 -0.08686 3.04084 D12 -1.05214 -0.00130 -0.00011 -0.08718 -0.08756 -1.13970 Item Value Threshold Converged? Maximum Force 0.005189 0.000450 NO RMS Force 0.001989 0.000300 NO Maximum Displacement 0.077142 0.001800 NO RMS Displacement 0.030412 0.001200 NO Predicted change in Energy=-7.206311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004530 0.022417 0.027125 2 7 0 0.042727 -0.024379 1.489788 3 6 0 1.409006 0.022417 2.013354 4 1 0 1.380243 0.035467 3.103993 5 1 0 1.937211 -0.881654 1.703325 6 1 0 1.989847 0.890935 1.665302 7 1 0 -0.473891 0.763698 1.855091 8 1 0 -1.033322 0.035467 -0.309303 9 1 0 0.526290 0.890935 -0.404480 10 1 0 0.472896 -0.881654 -0.367528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463909 0.000000 3 C 2.432623 1.463909 0.000000 4 H 3.370441 2.097186 1.091096 0.000000 5 H 2.713346 2.090356 1.092000 1.764424 0.000000 6 H 2.716511 2.158677 1.101290 1.781369 1.773778 7 H 2.029740 1.010646 2.029740 2.351146 2.922948 8 H 1.091096 2.097186 3.370441 4.180417 3.703491 9 H 1.101290 2.158677 2.716511 3.710855 3.094449 10 H 1.092000 2.090356 2.713346 3.703491 2.536267 6 7 8 9 10 6 H 0.000000 7 H 2.474311 0.000000 8 H 3.710855 2.351146 0.000000 9 H 2.534955 2.474311 1.781369 0.000000 10 H 3.094449 2.922948 1.764424 1.773778 0.000000 Stoichiometry C2H7N Framework group CS[SG(HN),X(C2H6)] Deg. of freedom 13 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 0.027136 -0.224749 1.216312 2 7 0 0.027136 0.589878 -0.000000 3 6 0 0.027136 -0.224749 -1.216312 4 1 0 -0.023413 0.426588 -2.090209 5 1 0 0.964772 -0.782079 -1.268134 6 1 0 -0.801160 -0.948729 -1.267478 7 1 0 -0.795986 1.176286 -0.000000 8 1 0 -0.023413 0.426588 2.090209 9 1 0 -0.801160 -0.948729 1.267478 10 1 0 0.964772 -0.782079 1.268134 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4264852 9.2709245 8.1840799 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.9488646545 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 123 RedAO= T EigKep= 6.50D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385251/Gau-429928.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000023 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (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') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (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=44390339. 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) = -135.212333114 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0047 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 -0.000777555 -0.001375648 0.003640282 2 7 0.004879087 0.000429258 -0.003450035 3 6 -0.003691276 -0.001375648 -0.000480341 4 1 0.000373368 0.000141136 0.000174639 5 1 0.000915121 -0.000220174 0.000150950 6 1 0.000365319 0.000324290 -0.000212316 7 1 -0.002508537 0.001831534 0.001773804 8 1 -0.000040195 0.000141136 -0.000410228 9 1 0.000321946 0.000324290 -0.000273654 10 1 0.000162723 -0.000220174 -0.000913101 ------------------------------------------------------------------- Cartesian Forces: Max 0.004879087 RMS 0.001662808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003351743 RMS 0.000866675 Search for a local minimum. Step number 3 out of a maximum of 46 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= -8.31D-04 DEPred=-7.21D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 8.4853D-01 6.9393D-01 Trust test= 1.15D+00 RLast= 2.31D-01 DXMaxT set to 6.94D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00240 0.02411 0.06656 0.06679 Eigenvalues --- 0.07277 0.07404 0.10755 0.13572 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16604 0.22275 Eigenvalues --- 0.27454 0.30367 0.34618 0.34813 0.34813 Eigenvalues --- 0.34813 0.34816 0.34897 0.41076 RFO step: Lambda=-9.23202192D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.42936. Iteration 1 RMS(Cart)= 0.02184850 RMS(Int)= 0.00047199 Iteration 2 RMS(Cart)= 0.00036739 RMS(Int)= 0.00027351 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00027351 ClnCor: largest displacement from symmetrization is 1.50D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76639 -0.00207 -0.00926 -0.00506 -0.01432 2.75206 R2 2.06187 0.00017 0.00106 -0.00034 0.00073 2.06260 R3 2.08114 0.00052 0.00262 0.00039 0.00300 2.08414 R4 2.06358 0.00058 0.00198 0.00046 0.00244 2.06602 R5 2.76639 -0.00207 -0.00926 -0.00506 -0.01432 2.75206 R6 1.90984 0.00335 -0.00399 0.01127 0.00728 1.91712 R7 2.06187 0.00017 0.00106 -0.00034 0.00073 2.06260 R8 2.06358 0.00058 0.00198 0.00046 0.00244 2.06602 R9 2.08114 0.00052 0.00262 0.00039 0.00300 2.08414 A1 1.91058 0.00041 0.00487 -0.00133 0.00349 1.91407 A2 1.98714 -0.00025 0.00408 -0.00352 0.00052 1.98766 A3 1.90016 0.00104 0.00852 0.00050 0.00896 1.90912 A4 1.89693 -0.00026 -0.00458 0.00043 -0.00417 1.89275 A5 1.88225 -0.00047 -0.00642 0.00304 -0.00346 1.87879 A6 1.88396 -0.00050 -0.00703 0.00128 -0.00579 1.87818 A7 1.96132 0.00075 0.01498 -0.00350 0.01080 1.97213 A8 1.89957 0.00011 0.01129 0.00310 0.01341 1.91298 A9 1.89957 0.00011 0.01129 0.00310 0.01341 1.91298 A10 1.91058 0.00041 0.00487 -0.00133 0.00349 1.91407 A11 1.90016 0.00104 0.00852 0.00050 0.00896 1.90912 A12 1.98714 -0.00025 0.00408 -0.00352 0.00052 1.98766 A13 1.88225 -0.00047 -0.00642 0.00304 -0.00346 1.87879 A14 1.89693 -0.00026 -0.00458 0.00043 -0.00417 1.89275 A15 1.88396 -0.00050 -0.00703 0.00128 -0.00579 1.87818 D1 -3.09243 -0.00013 0.00751 0.02200 0.02937 -3.06306 D2 -0.98718 0.00057 0.03715 0.02576 0.06309 -0.92409 D3 -0.96556 -0.00034 0.00795 0.01913 0.02692 -0.93864 D4 1.13970 0.00036 0.03759 0.02289 0.06064 1.20034 D5 1.13709 -0.00040 0.00765 0.01881 0.02629 1.16338 D6 -3.04084 0.00030 0.03729 0.02257 0.06001 -2.98082 D7 3.09243 0.00013 -0.00751 -0.02200 -0.02937 3.06306 D8 -1.13709 0.00040 -0.00765 -0.01881 -0.02629 -1.16338 D9 0.96556 0.00034 -0.00795 -0.01913 -0.02692 0.93864 D10 0.98718 -0.00057 -0.03715 -0.02576 -0.06309 0.92409 D11 3.04084 -0.00030 -0.03729 -0.02257 -0.06001 2.98082 D12 -1.13970 -0.00036 -0.03759 -0.02289 -0.06064 -1.20034 Item Value Threshold Converged? Maximum Force 0.003352 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.061630 0.001800 NO RMS Displacement 0.021860 0.001200 NO Predicted change in Energy=-1.053516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006433 0.024039 0.028153 2 7 0 0.052723 -0.030631 1.482719 3 6 0 1.408671 0.024039 2.011217 4 1 0 1.376769 0.060164 3.101633 5 1 0 1.946460 -0.883874 1.725273 6 1 0 1.994129 0.886270 1.650463 7 1 0 -0.494387 0.731084 1.869584 8 1 0 -1.032255 0.060164 -0.305241 9 1 0 0.541708 0.886270 -0.403570 10 1 0 0.455287 -0.883874 -0.383565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456329 0.000000 3 C 2.428748 1.456329 0.000000 4 H 3.365324 2.093376 1.091480 0.000000 5 H 2.732806 2.091195 1.093292 1.763553 0.000000 6 H 2.706707 2.153579 1.102880 1.780303 1.772365 7 H 2.035093 1.014497 2.035093 2.338654 2.930298 8 H 1.091480 2.093376 3.365324 4.172551 3.726518 9 H 1.102880 2.153579 2.706707 3.696786 3.104628 10 H 1.093292 2.091195 2.732806 3.726518 2.582788 6 7 8 9 10 6 H 0.000000 7 H 2.502959 0.000000 8 H 3.696786 2.338654 0.000000 9 H 2.515667 2.502959 1.780303 0.000000 10 H 3.104628 2.930298 1.763553 1.772365 0.000000 Stoichiometry C2H7N Framework group CS[SG(HN),X(C2H6)] Deg. of freedom 13 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 0.026927 -0.222386 1.214374 2 7 0 0.026927 0.581474 -0.000000 3 6 0 0.026927 -0.222386 -1.214374 4 1 0 -0.053701 0.429239 -2.086276 5 1 0 0.973829 -0.763432 -1.291394 6 1 0 -0.786632 -0.965743 -1.257833 7 1 0 -0.778597 1.198188 -0.000000 8 1 0 -0.053701 0.429239 2.086276 9 1 0 -0.786632 -0.965743 1.257833 10 1 0 0.973829 -0.763432 1.291394 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7366802 9.2898971 8.2067050 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 84.0818351575 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 123 RedAO= T EigKep= 6.46D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385251/Gau-429928.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 0.000000 0.000000 -0.003985 Ang= -0.46 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (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') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (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=44390339. 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) = -135.212436121 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0047 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 -0.000480499 -0.000455067 -0.000460242 2 7 -0.000510267 0.001194516 0.000360813 3 6 0.000273754 -0.000455067 0.000606432 4 1 0.000149866 -0.000022343 -0.000020153 5 1 0.000133401 0.000014932 -0.000058241 6 1 -0.000042557 0.000119897 0.000008164 7 1 0.000329852 -0.000509355 -0.000233241 8 1 0.000068956 -0.000022343 -0.000134577 9 1 -0.000021882 0.000119897 0.000037402 10 1 0.000099377 0.000014932 -0.000106358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194516 RMS 0.000349366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660705 RMS 0.000236484 Search for a local minimum. Step number 4 out of a maximum of 46 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= -1.03D-04 DEPred=-1.05D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.1671D+00 5.0519D-01 Trust test= 9.78D-01 RLast= 1.68D-01 DXMaxT set to 6.94D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00264 0.01980 0.06631 0.06649 Eigenvalues --- 0.07207 0.07268 0.10980 0.13229 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.16375 0.22067 Eigenvalues --- 0.30266 0.30367 0.34592 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34941 0.40173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.82747823D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57729 0.42271 Iteration 1 RMS(Cart)= 0.01454553 RMS(Int)= 0.00011000 Iteration 2 RMS(Cart)= 0.00016024 RMS(Int)= 0.00003115 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003115 ClnCor: largest displacement from symmetrization is 1.40D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75206 0.00066 0.00606 -0.00576 0.00030 2.75236 R2 2.06260 -0.00003 -0.00031 0.00026 -0.00004 2.06256 R3 2.08414 0.00007 -0.00127 0.00176 0.00049 2.08463 R4 2.06602 0.00007 -0.00103 0.00131 0.00028 2.06630 R5 2.75206 0.00066 0.00606 -0.00576 0.00030 2.75236 R6 1.91712 -0.00065 -0.00308 0.00078 -0.00230 1.91482 R7 2.06260 -0.00003 -0.00031 0.00026 -0.00004 2.06256 R8 2.06602 0.00007 -0.00103 0.00131 0.00028 2.06630 R9 2.08414 0.00007 -0.00127 0.00176 0.00049 2.08463 A1 1.91407 0.00023 -0.00148 0.00287 0.00140 1.91547 A2 1.98766 -0.00018 -0.00022 -0.00027 -0.00049 1.98718 A3 1.90912 0.00012 -0.00379 0.00460 0.00082 1.90993 A4 1.89275 -0.00007 0.00176 -0.00254 -0.00078 1.89198 A5 1.87879 -0.00008 0.00146 -0.00175 -0.00028 1.87852 A6 1.87818 -0.00002 0.00245 -0.00317 -0.00072 1.87745 A7 1.97213 0.00053 -0.00457 0.00822 0.00373 1.97585 A8 1.91298 -0.00009 -0.00567 0.00795 0.00239 1.91537 A9 1.91298 -0.00009 -0.00567 0.00795 0.00239 1.91537 A10 1.91407 0.00023 -0.00148 0.00287 0.00140 1.91547 A11 1.90912 0.00012 -0.00379 0.00460 0.00082 1.90993 A12 1.98766 -0.00018 -0.00022 -0.00027 -0.00049 1.98718 A13 1.87879 -0.00008 0.00146 -0.00175 -0.00028 1.87852 A14 1.89275 -0.00007 0.00176 -0.00254 -0.00078 1.89198 A15 1.87818 -0.00002 0.00245 -0.00317 -0.00072 1.87745 D1 -3.06306 -0.00011 -0.01241 -0.01519 -0.02759 -3.09065 D2 -0.92409 0.00008 -0.02667 0.00657 -0.02012 -0.94421 D3 -0.93864 -0.00016 -0.01138 -0.01653 -0.02789 -0.96653 D4 1.20034 0.00003 -0.02563 0.00522 -0.02043 1.17991 D5 1.16338 -0.00021 -0.01111 -0.01746 -0.02856 1.13483 D6 -2.98082 -0.00003 -0.02537 0.00429 -0.02109 -3.00191 D7 3.06306 0.00011 0.01241 0.01519 0.02759 3.09065 D8 -1.16338 0.00021 0.01111 0.01746 0.02856 -1.13483 D9 0.93864 0.00016 0.01138 0.01653 0.02789 0.96653 D10 0.92409 -0.00008 0.02667 -0.00657 0.02012 0.94421 D11 2.98082 0.00003 0.02537 -0.00429 0.02109 3.00191 D12 -1.20034 -0.00003 0.02563 -0.00522 0.02043 -1.17991 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.036696 0.001800 NO RMS Displacement 0.014556 0.001200 NO Predicted change in Energy=-1.425463D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004334 0.022667 0.027642 2 7 0 0.052642 -0.017420 1.482776 3 6 0 1.408453 0.022667 2.013366 4 1 0 1.377160 0.042228 3.104200 5 1 0 1.943316 -0.882680 1.713568 6 1 0 1.997984 0.888069 1.666313 7 1 0 -0.487132 0.750503 1.864454 8 1 0 -1.034545 0.042228 -0.306466 9 1 0 0.528050 0.888069 -0.412489 10 1 0 0.465274 -0.882680 -0.376699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456488 0.000000 3 C 2.432005 1.456488 0.000000 4 H 3.369012 2.094498 1.091458 0.000000 5 H 2.724270 2.092030 1.093439 1.763475 0.000000 6 H 2.721912 2.153590 1.103138 1.779997 1.772223 7 H 2.035967 1.013281 2.035967 2.348235 2.932086 8 H 1.091458 2.094498 3.369012 4.177195 3.715326 9 H 1.103138 2.153590 2.721912 3.715311 3.107836 10 H 1.093439 2.092030 2.724270 3.715326 2.560044 6 7 8 9 10 6 H 0.000000 7 H 2.496795 0.000000 8 H 3.715311 2.348235 0.000000 9 H 2.546001 2.496795 1.779997 0.000000 10 H 3.107836 2.932086 1.763475 1.772223 0.000000 Stoichiometry C2H7N Framework group CS[SG(HN),X(C2H6)] Deg. of freedom 13 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 0.026757 -0.221792 1.216003 2 7 0 0.026757 0.579890 -0.000000 3 6 0 0.026757 -0.221792 -1.216003 4 1 0 -0.025549 0.431754 -2.088598 5 1 0 0.961463 -0.785561 -1.280022 6 1 0 -0.803475 -0.945933 -1.273001 7 1 0 -0.773262 1.201750 -0.000000 8 1 0 -0.025549 0.431754 2.088598 9 1 0 -0.803475 -0.945933 1.273001 10 1 0 0.961463 -0.785561 1.280022 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8168003 9.2683702 8.1925876 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 84.0552222602 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 123 RedAO= T EigKep= 6.48D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385251/Gau-429928.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 0.000000 -0.000000 0.006893 Ang= 0.79 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (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') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (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=44390339. 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) = -135.212444208 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0047 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 0.000090717 0.000158544 -0.000319685 2 7 -0.000104869 -0.000601712 0.000074154 3 6 0.000331641 0.000158544 0.000021033 4 1 -0.000035670 0.000052003 -0.000008520 5 1 -0.000145686 0.000040521 -0.000017478 6 1 0.000041380 -0.000045999 0.000008408 7 1 -0.000147439 0.000191573 0.000104255 8 1 -0.000003857 0.000052003 0.000036470 9 1 0.000005866 -0.000045999 -0.000041816 10 1 -0.000032083 0.000040521 0.000143180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601712 RMS 0.000161372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263018 RMS 0.000095115 Search for a local minimum. Step number 5 out of a maximum of 46 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= -8.09D-06 DEPred=-1.43D-05 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 1.1671D+00 2.5602D-01 Trust test= 5.67D-01 RLast= 8.53D-02 DXMaxT set to 6.94D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00342 0.02094 0.06631 0.06657 Eigenvalues --- 0.07195 0.07257 0.11041 0.13699 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.17094 0.22370 Eigenvalues --- 0.29400 0.30367 0.34465 0.34813 0.34813 Eigenvalues --- 0.34813 0.34838 0.35017 0.41532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.68512642D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67196 0.31947 0.00857 Iteration 1 RMS(Cart)= 0.00450127 RMS(Int)= 0.00001089 Iteration 2 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 ClnCor: largest displacement from symmetrization is 2.51D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75236 0.00019 0.00002 0.00117 0.00120 2.75356 R2 2.06256 -0.00001 0.00001 -0.00005 -0.00004 2.06251 R3 2.08463 -0.00002 -0.00019 0.00000 -0.00019 2.08444 R4 2.06630 -0.00010 -0.00011 -0.00015 -0.00026 2.06604 R5 2.75236 0.00019 0.00002 0.00117 0.00120 2.75356 R6 1.91482 0.00026 0.00069 0.00008 0.00077 1.91559 R7 2.06256 -0.00001 0.00001 -0.00005 -0.00004 2.06251 R8 2.06630 -0.00010 -0.00011 -0.00015 -0.00026 2.06604 R9 2.08463 -0.00002 -0.00019 0.00000 -0.00019 2.08444 A1 1.91547 -0.00004 -0.00049 0.00030 -0.00019 1.91528 A2 1.98718 0.00012 0.00015 0.00001 0.00016 1.98734 A3 1.90993 -0.00018 -0.00034 -0.00062 -0.00097 1.90897 A4 1.89198 -0.00001 0.00029 -0.00007 0.00022 1.89220 A5 1.87852 0.00009 0.00012 0.00037 0.00049 1.87901 A6 1.87745 0.00003 0.00029 0.00005 0.00034 1.87779 A7 1.97585 -0.00017 -0.00132 0.00012 -0.00119 1.97466 A8 1.91537 0.00003 -0.00090 0.00008 -0.00081 1.91456 A9 1.91537 0.00003 -0.00090 0.00008 -0.00081 1.91456 A10 1.91547 -0.00004 -0.00049 0.00030 -0.00019 1.91528 A11 1.90993 -0.00018 -0.00034 -0.00062 -0.00097 1.90897 A12 1.98718 0.00012 0.00015 0.00001 0.00016 1.98734 A13 1.87852 0.00009 0.00012 0.00037 0.00049 1.87901 A14 1.89198 -0.00001 0.00029 -0.00007 0.00022 1.89220 A15 1.87745 0.00003 0.00029 0.00005 0.00034 1.87779 D1 -3.09065 0.00004 0.00880 -0.00006 0.00874 -3.08192 D2 -0.94421 -0.00002 0.00606 0.00019 0.00625 -0.93796 D3 -0.96653 0.00008 0.00892 0.00007 0.00899 -0.95754 D4 1.17991 0.00001 0.00618 0.00032 0.00650 1.18641 D5 1.13483 0.00007 0.00914 -0.00031 0.00883 1.14366 D6 -3.00191 0.00000 0.00641 -0.00006 0.00634 -2.99557 D7 3.09065 -0.00004 -0.00880 0.00006 -0.00874 3.08192 D8 -1.13483 -0.00007 -0.00914 0.00031 -0.00883 -1.14366 D9 0.96653 -0.00008 -0.00892 -0.00007 -0.00899 0.95754 D10 0.94421 0.00002 -0.00606 -0.00019 -0.00625 0.93796 D11 3.00191 -0.00000 -0.00641 0.00006 -0.00634 2.99557 D12 -1.17991 -0.00001 -0.00618 -0.00032 -0.00650 -1.18641 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.011603 0.001800 NO RMS Displacement 0.004502 0.001200 NO Predicted change in Energy=-2.343356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004707 0.023137 0.027315 2 7 0 0.052371 -0.021650 1.482968 3 6 0 1.408886 0.023137 2.013123 4 1 0 1.377719 0.047893 3.103833 5 1 0 1.944110 -0.883074 1.717110 6 1 0 1.997108 0.887514 1.661635 7 1 0 -0.489717 0.744363 1.866282 8 1 0 -1.034012 0.047893 -0.306870 9 1 0 0.532167 0.887514 -0.410103 10 1 0 0.462200 -0.883074 -0.378628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457121 0.000000 3 C 2.432108 1.457121 0.000000 4 H 3.369085 2.094895 1.091435 0.000000 5 H 2.727253 2.091782 1.093301 1.763661 0.000000 6 H 2.718052 2.154182 1.103040 1.780039 1.772250 7 H 2.036277 1.013689 2.036277 2.346043 2.931607 8 H 1.091435 2.094895 3.369085 4.177240 3.719194 9 H 1.103040 2.154182 2.718052 3.710480 3.107024 10 H 1.093301 2.091782 2.727253 3.719194 2.566744 6 7 8 9 10 6 H 0.000000 7 H 2.499334 0.000000 8 H 3.710480 2.346043 0.000000 9 H 2.537351 2.499334 1.780039 0.000000 10 H 3.107024 2.931607 1.763661 1.772250 0.000000 Stoichiometry C2H7N Framework group CS[SG(HN),X(C2H6)] Deg. of freedom 13 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 0.026800 -0.222083 1.216054 2 7 0 0.026800 0.580672 -0.000000 3 6 0 0.026800 -0.222083 -1.216054 4 1 0 -0.034471 0.430684 -2.088620 5 1 0 0.965516 -0.778490 -1.283372 6 1 0 -0.798114 -0.952457 -1.268675 7 1 0 -0.775061 1.200820 -0.000000 8 1 0 -0.034471 0.430684 2.088620 9 1 0 -0.798114 -0.952457 1.268675 10 1 0 0.965516 -0.778490 1.283372 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7769581 9.2682704 8.1908974 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 84.0408659486 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 123 RedAO= T EigKep= 6.48D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385251/Gau-429928.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000000 0.000000 -0.002219 Ang= -0.25 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (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') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (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=44390339. 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) = -135.212446476 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0047 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 0.000037266 -0.000015103 0.000031488 2 7 -0.000011460 0.000033327 0.000008103 3 6 -0.000017265 -0.000015103 -0.000045631 4 1 -0.000022797 0.000007542 -0.000013894 5 1 -0.000003374 0.000001802 -0.000004341 6 1 -0.000008947 0.000002063 0.000004407 7 1 0.000025247 -0.000025934 -0.000017852 8 1 0.000005500 0.000007542 0.000026124 9 1 -0.000007137 0.000002063 0.000006966 10 1 0.000002968 0.000001802 0.000004628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045631 RMS 0.000018227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070525 RMS 0.000022547 Search for a local minimum. Step number 6 out of a maximum of 46 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 6 DE= -2.27D-06 DEPred=-2.34D-06 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 1.1671D+00 8.0650D-02 Trust test= 9.68D-01 RLast= 2.69D-02 DXMaxT set to 6.94D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00350 0.02104 0.06632 0.06726 Eigenvalues --- 0.07201 0.07257 0.11021 0.13572 0.16000 Eigenvalues --- 0.16000 0.16000 0.16056 0.17150 0.22270 Eigenvalues --- 0.30367 0.31682 0.34559 0.34813 0.34813 Eigenvalues --- 0.34813 0.34933 0.35015 0.42282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-7.02602107D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81117 0.12737 0.05635 0.00511 Iteration 1 RMS(Cart)= 0.00017170 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 9.65D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75356 -0.00007 -0.00017 0.00001 -0.00016 2.75340 R2 2.06251 -0.00001 0.00001 -0.00004 -0.00003 2.06249 R3 2.08444 -0.00000 -0.00001 -0.00000 -0.00001 2.08443 R4 2.06604 -0.00000 0.00002 -0.00003 -0.00001 2.06603 R5 2.75356 -0.00007 -0.00017 0.00001 -0.00016 2.75340 R6 1.91559 -0.00004 -0.00004 -0.00005 -0.00009 1.91551 R7 2.06251 -0.00001 0.00001 -0.00004 -0.00003 2.06249 R8 2.06604 -0.00000 0.00002 -0.00003 -0.00001 2.06603 R9 2.08444 -0.00000 -0.00001 -0.00000 -0.00001 2.08443 A1 1.91528 -0.00003 -0.00007 -0.00012 -0.00019 1.91509 A2 1.98734 -0.00000 -0.00000 -0.00001 -0.00002 1.98732 A3 1.90897 0.00000 0.00009 -0.00003 0.00006 1.90902 A4 1.89220 0.00001 0.00003 -0.00004 -0.00001 1.89219 A5 1.87901 0.00002 -0.00006 0.00015 0.00010 1.87910 A6 1.87779 0.00001 0.00001 0.00006 0.00007 1.87786 A7 1.97466 -0.00005 -0.00006 -0.00012 -0.00018 1.97448 A8 1.91456 0.00001 -0.00006 0.00006 -0.00000 1.91456 A9 1.91456 0.00001 -0.00006 0.00006 -0.00000 1.91456 A10 1.91528 -0.00003 -0.00007 -0.00012 -0.00019 1.91509 A11 1.90897 0.00000 0.00009 -0.00003 0.00006 1.90902 A12 1.98734 -0.00000 -0.00000 -0.00001 -0.00002 1.98732 A13 1.87901 0.00002 -0.00006 0.00015 0.00010 1.87910 A14 1.89220 0.00001 0.00003 -0.00004 -0.00001 1.89219 A15 1.87779 0.00001 0.00001 0.00006 0.00007 1.87786 D1 -3.08192 0.00001 -0.00010 0.00007 -0.00004 -3.08195 D2 -0.93796 0.00000 -0.00027 0.00009 -0.00017 -0.93813 D3 -0.95754 -0.00000 -0.00012 -0.00008 -0.00020 -0.95774 D4 1.18641 -0.00001 -0.00028 -0.00005 -0.00033 1.18608 D5 1.14366 0.00000 -0.00005 -0.00003 -0.00008 1.14358 D6 -2.99557 -0.00000 -0.00021 -0.00001 -0.00021 -2.99578 D7 3.08192 -0.00001 0.00010 -0.00007 0.00004 3.08195 D8 -1.14366 -0.00000 0.00005 0.00003 0.00008 -1.14358 D9 0.95754 0.00000 0.00012 0.00008 0.00020 0.95774 D10 0.93796 -0.00000 0.00027 -0.00009 0.00017 0.93813 D11 2.99557 0.00000 0.00021 0.00001 0.00021 2.99578 D12 -1.18641 0.00001 0.00028 0.00005 0.00033 -1.18608 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000394 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-3.458881D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4571 -DE/DX = -0.0001 ! ! R2 R(1,8) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,9) 1.103 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4571 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.0137 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0914 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0933 -DE/DX = 0.0 ! ! R9 R(3,6) 1.103 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.7373 -DE/DX = 0.0 ! ! A2 A(2,1,9) 113.8662 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.3757 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.4149 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6591 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5894 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.1399 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.6965 -DE/DX = 0.0 ! ! A9 A(3,2,7) 109.6965 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.7373 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.3757 -DE/DX = 0.0 ! ! A12 A(2,3,6) 113.8662 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.6591 -DE/DX = 0.0 ! ! A14 A(4,3,6) 108.4149 -DE/DX = 0.0 ! ! A15 A(5,3,6) 107.5894 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.5807 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) -53.7411 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -54.8632 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 67.9764 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 65.5268 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) -171.6335 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 176.5807 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -65.5268 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 54.8632 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 53.7411 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 171.6335 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -67.9764 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004707 0.023137 0.027315 2 7 0 0.052371 -0.021650 1.482968 3 6 0 1.408886 0.023137 2.013123 4 1 0 1.377719 0.047893 3.103833 5 1 0 1.944110 -0.883074 1.717110 6 1 0 1.997108 0.887514 1.661635 7 1 0 -0.489717 0.744363 1.866282 8 1 0 -1.034012 0.047893 -0.306870 9 1 0 0.532167 0.887514 -0.410103 10 1 0 0.462200 -0.883074 -0.378628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457121 0.000000 3 C 2.432108 1.457121 0.000000 4 H 3.369085 2.094895 1.091435 0.000000 5 H 2.727253 2.091782 1.093301 1.763661 0.000000 6 H 2.718052 2.154182 1.103040 1.780039 1.772250 7 H 2.036277 1.013689 2.036277 2.346043 2.931607 8 H 1.091435 2.094895 3.369085 4.177240 3.719194 9 H 1.103040 2.154182 2.718052 3.710480 3.107024 10 H 1.093301 2.091782 2.727253 3.719194 2.566744 6 7 8 9 10 6 H 0.000000 7 H 2.499334 0.000000 8 H 3.710480 2.346043 0.000000 9 H 2.537351 2.499334 1.780039 0.000000 10 H 3.107024 2.931607 1.763661 1.772250 0.000000 Stoichiometry C2H7N Framework group CS[SG(HN),X(C2H6)] Deg. of freedom 13 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 0.026800 -0.222083 1.216054 2 7 0 0.026800 0.580672 -0.000000 3 6 0 0.026800 -0.222083 -1.216054 4 1 0 -0.034471 0.430684 -2.088620 5 1 0 0.965516 -0.778490 -1.283372 6 1 0 -0.798114 -0.952457 -1.268675 7 1 0 -0.775061 1.200820 -0.000000 8 1 0 -0.034471 0.430684 2.088620 9 1 0 -0.798114 -0.952457 1.268675 10 1 0 0.965516 -0.778490 1.283372 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7769581 9.2682704 8.1908974 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (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') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (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 -- -14.29833 -10.18461 -10.18460 -0.90099 -0.70285 Alpha occ. eigenvalues -- -0.63027 -0.49202 -0.44473 -0.43922 -0.39003 Alpha occ. eigenvalues -- -0.36901 -0.36660 -0.22779 Alpha virt. eigenvalues -- 0.00271 0.02602 0.02861 0.04228 0.05869 Alpha virt. eigenvalues -- 0.06844 0.07929 0.11130 0.11550 0.13216 Alpha virt. eigenvalues -- 0.15612 0.16665 0.17455 0.20645 0.20654 Alpha virt. eigenvalues -- 0.22095 0.22915 0.23441 0.24302 0.26999 Alpha virt. eigenvalues -- 0.28300 0.39089 0.40585 0.43932 0.47145 Alpha virt. eigenvalues -- 0.48217 0.51190 0.54472 0.56789 0.57755 Alpha virt. eigenvalues -- 0.61350 0.61424 0.64692 0.66981 0.68405 Alpha virt. eigenvalues -- 0.71281 0.72418 0.75795 0.78919 0.82223 Alpha virt. eigenvalues -- 0.88931 0.95716 0.99412 1.01490 1.07863 Alpha virt. eigenvalues -- 1.09110 1.16309 1.19949 1.24248 1.27535 Alpha virt. eigenvalues -- 1.33955 1.37951 1.44779 1.46890 1.48547 Alpha virt. eigenvalues -- 1.66800 1.74260 1.76336 1.78447 1.81933 Alpha virt. eigenvalues -- 1.84691 1.91430 1.93024 1.98149 2.00993 Alpha virt. eigenvalues -- 2.13717 2.16805 2.19034 2.27474 2.30419 Alpha virt. eigenvalues -- 2.31668 2.33955 2.36202 2.43278 2.43478 Alpha virt. eigenvalues -- 2.62831 2.65081 2.65945 2.69066 2.69432 Alpha virt. eigenvalues -- 2.72861 2.86198 2.89903 3.14769 3.22616 Alpha virt. eigenvalues -- 3.22736 3.26286 3.34689 3.35228 3.38570 Alpha virt. eigenvalues -- 3.45069 3.48211 3.56762 3.60845 3.62004 Alpha virt. eigenvalues -- 4.12895 4.17732 4.22287 4.24147 4.24906 Alpha virt. eigenvalues -- 4.89283 4.98191 5.08774 5.15795 5.19805 Alpha virt. eigenvalues -- 5.32061 5.36819 23.95202 24.03808 35.55591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.847507 0.306499 -0.113321 0.010596 -0.005951 0.003481 2 N 0.306499 6.625731 0.306499 -0.032695 -0.039299 -0.094103 3 C -0.113321 0.306499 4.847507 0.407204 0.418414 0.420509 4 H 0.010596 -0.032695 0.407204 0.576348 -0.024411 -0.036004 5 H -0.005951 -0.039299 0.418414 -0.024411 0.582368 -0.049666 6 H 0.003481 -0.094103 0.420509 -0.036004 -0.049666 0.654506 7 H -0.040112 0.377871 -0.040112 -0.008142 0.007814 -0.002973 8 H 0.407204 -0.032695 0.010596 -0.000435 -0.000012 -0.000260 9 H 0.420509 -0.094103 0.003481 -0.000260 -0.003623 0.020170 10 H 0.418414 -0.039299 -0.005951 -0.000012 0.005912 -0.003623 7 8 9 10 1 C -0.040112 0.407204 0.420509 0.418414 2 N 0.377871 -0.032695 -0.094103 -0.039299 3 C -0.040112 0.010596 0.003481 -0.005951 4 H -0.008142 -0.000435 -0.000260 -0.000012 5 H 0.007814 -0.000012 -0.003623 0.005912 6 H -0.002973 -0.000260 0.020170 -0.003623 7 H 0.523348 -0.008142 -0.002973 0.007814 8 H -0.008142 0.576348 -0.036004 -0.024411 9 H -0.002973 -0.036004 0.654506 -0.049666 10 H 0.007814 -0.024411 -0.049666 0.582368 Mulliken charges: 1 1 C -0.254826 2 N -0.284406 3 C -0.254826 4 H 0.107810 5 H 0.108455 6 H 0.087961 7 H 0.185607 8 H 0.107810 9 H 0.087961 10 H 0.108455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049400 2 N -0.098799 3 C 0.049400 Electronic spatial extent (au): = 205.9262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9493 Y= -0.3876 Z= -0.0000 Tot= 1.0254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1838 YY= -21.8156 ZZ= -20.0921 XY= -2.2410 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1533 YY= -0.7851 ZZ= 0.9384 XY= -2.2410 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6603 YYY= 1.8019 ZZZ= 0.0000 XYY= -2.4776 XXY= -0.1196 XXZ= -0.0000 XZZ= 0.3835 YZZ= 2.2097 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.3526 YYYY= -63.2565 ZZZZ= -184.8789 XXXY= -1.3742 XXXZ= -0.0000 YYYX= -2.9437 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -15.9935 XXZZ= -39.3211 YYZZ= -40.8446 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5725 N-N= 8.404086594862D+01 E-N=-4.819448946882D+02 KE= 1.345766798439D+02 Symmetry A' KE= 9.254587915799D+01 Symmetry A" KE= 4.203080068596D+01 B after Tr= -0.016548 -0.013178 0.011701 Rot= 0.999979 0.003774 -0.000000 0.005337 Ang= 0.75 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.45712135 B2=1.45712135 B3=1.09143507 B4=1.09330117 B5=1.10304001 B6=1.01368915 B7=1.09143507 B8=1.10304001 B9=1.09330117 A1=113.139946 A2=109.73731498 A3=109.37573681 A4=113.86615444 A5=109.69647939 A6=109.73731498 A7=113.86615444 A8=109.37573681 D1=176.58074611 D2=-65.5267756 D3=54.86324305 D4=122.83969039 D5=-176.58074611 D6=-54.86324305 D7=65.5267756 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H7N1\ESSELMAN\23-May- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H7N dimethyl amine\\0,1\C,0 .0047072953,0.0231365197,0.0273154029\N,0.0523709297,-0.0216502194,1.4 829681604\C,1.4088856328,0.0231365197,2.0131234518\H,1.3777187269,0.04 78932347,3.1038325103\H,1.9441100049,-0.8830744657,1.7171099865\H,1.99 71075381,0.8875139352,1.6616352887\H,-0.489717172,0.7443631145,1.86628 23332\H,-1.0340120355,0.0478932347,-0.3068698426\H,0.5321674819,0.8875 139352,-0.4101028068\H,0.4621995908,-0.8830744657,-0.3786278193\\Versi on=ES64L-G16RevC.01\State=1-A'\HF=-135.2124465\RMSD=4.648e-09\RMSF=1.8 23e-05\Dipole=0.107287,0.3814258,-0.0758633\Quadrupole=-0.0318505,-0.3 010488,0.3328993,-1.3732807,0.5158341,0.9710561\PG=CS [SG(H1N1),X(C2H6 )]\\@ The archive entry for this job was punched. ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 3 minutes 51.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat May 23 09:15:34 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-1704971/385251/Gau-429928.chk" -------------------- C2H7N dimethyl amine -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0047072953,0.0231365197,0.0273154029 N,0,0.0523709297,-0.0216502194,1.4829681604 C,0,1.4088856328,0.0231365197,2.0131234518 H,0,1.3777187269,0.0478932347,3.1038325103 H,0,1.9441100049,-0.8830744657,1.7171099865 H,0,1.9971075381,0.8875139352,1.6616352887 H,0,-0.489717172,0.7443631145,1.8662823332 H,0,-1.0340120355,0.0478932347,-0.3068698426 H,0,0.5321674819,0.8875139352,-0.4101028068 H,0,0.4621995908,-0.8830744657,-0.3786278193 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4571 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0914 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.103 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4571 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0137 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0914 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0933 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.103 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 109.7373 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 113.8662 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.3757 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 108.4149 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 107.6591 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 107.5894 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.1399 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.6965 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 109.6965 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.7373 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 109.3757 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 113.8662 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 107.6591 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 108.4149 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 107.5894 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -176.5807 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) -53.7411 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -54.8632 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,7) 67.9764 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) 65.5268 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,7) -171.6335 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 176.5807 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -65.5268 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 54.8632 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 53.7411 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 171.6335 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -67.9764 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 0.004707 0.023137 0.027315 2 7 0 0.052371 -0.021650 1.482968 3 6 0 1.408886 0.023137 2.013123 4 1 0 1.377719 0.047893 3.103833 5 1 0 1.944110 -0.883074 1.717110 6 1 0 1.997108 0.887514 1.661635 7 1 0 -0.489717 0.744363 1.866282 8 1 0 -1.034012 0.047893 -0.306870 9 1 0 0.532167 0.887514 -0.410103 10 1 0 0.462200 -0.883074 -0.378628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457121 0.000000 3 C 2.432108 1.457121 0.000000 4 H 3.369085 2.094895 1.091435 0.000000 5 H 2.727253 2.091782 1.093301 1.763661 0.000000 6 H 2.718052 2.154182 1.103040 1.780039 1.772250 7 H 2.036277 1.013689 2.036277 2.346043 2.931607 8 H 1.091435 2.094895 3.369085 4.177240 3.719194 9 H 1.103040 2.154182 2.718052 3.710480 3.107024 10 H 1.093301 2.091782 2.727253 3.719194 2.566744 6 7 8 9 10 6 H 0.000000 7 H 2.499334 0.000000 8 H 3.710480 2.346043 0.000000 9 H 2.537351 2.499334 1.780039 0.000000 10 H 3.107024 2.931607 1.763661 1.772250 0.000000 Stoichiometry C2H7N Framework group CS[SG(HN),X(C2H6)] Deg. of freedom 13 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 0.026800 -0.222083 1.216054 2 7 0 0.026800 0.580672 -0.000000 3 6 0 0.026800 -0.222083 -1.216054 4 1 0 -0.034471 0.430684 -2.088620 5 1 0 0.965516 -0.778490 -1.283372 6 1 0 -0.798114 -0.952457 -1.268675 7 1 0 -0.775061 1.200820 -0.000000 8 1 0 -0.034471 0.430684 2.088620 9 1 0 -0.798114 -0.952457 1.268675 10 1 0 0.965516 -0.778490 1.283372 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7769581 9.2682704 8.1908974 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 84.0408659486 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 123 RedAO= T EigKep= 6.48D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385251/Gau-429928.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") (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') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (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=44390339. 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) = -135.212446476 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 123 NOA= 13 NOB= 13 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.16009623D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=44344099. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 6.81D-15 4.76D-09 XBig12= 2.31D+01 1.66D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 6.81D-15 4.76D-09 XBig12= 1.55D+00 3.13D-01. 21 vectors produced by pass 2 Test12= 6.81D-15 4.76D-09 XBig12= 3.81D-02 4.52D-02. 21 vectors produced by pass 3 Test12= 6.81D-15 4.76D-09 XBig12= 1.37D-04 3.31D-03. 21 vectors produced by pass 4 Test12= 6.81D-15 4.76D-09 XBig12= 2.32D-07 1.13D-04. 14 vectors produced by pass 5 Test12= 6.81D-15 4.76D-09 XBig12= 2.34D-10 2.29D-06. 4 vectors produced by pass 6 Test12= 6.81D-15 4.76D-09 XBig12= 3.52D-13 8.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 123 with 21 vectors. Isotropic polarizability for W= 0.000000 36.54 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") (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') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (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 -- -14.29833 -10.18461 -10.18460 -0.90099 -0.70285 Alpha occ. eigenvalues -- -0.63027 -0.49202 -0.44473 -0.43922 -0.39003 Alpha occ. eigenvalues -- -0.36901 -0.36660 -0.22779 Alpha virt. eigenvalues -- 0.00271 0.02602 0.02861 0.04228 0.05869 Alpha virt. eigenvalues -- 0.06844 0.07929 0.11130 0.11550 0.13216 Alpha virt. eigenvalues -- 0.15612 0.16665 0.17455 0.20645 0.20654 Alpha virt. eigenvalues -- 0.22095 0.22915 0.23441 0.24302 0.26999 Alpha virt. eigenvalues -- 0.28300 0.39089 0.40585 0.43932 0.47145 Alpha virt. eigenvalues -- 0.48217 0.51190 0.54472 0.56789 0.57755 Alpha virt. eigenvalues -- 0.61350 0.61424 0.64692 0.66981 0.68405 Alpha virt. eigenvalues -- 0.71281 0.72418 0.75795 0.78919 0.82223 Alpha virt. eigenvalues -- 0.88931 0.95716 0.99412 1.01490 1.07863 Alpha virt. eigenvalues -- 1.09110 1.16309 1.19949 1.24248 1.27535 Alpha virt. eigenvalues -- 1.33955 1.37951 1.44779 1.46890 1.48547 Alpha virt. eigenvalues -- 1.66800 1.74260 1.76336 1.78447 1.81933 Alpha virt. eigenvalues -- 1.84691 1.91430 1.93024 1.98149 2.00993 Alpha virt. eigenvalues -- 2.13717 2.16805 2.19034 2.27474 2.30419 Alpha virt. eigenvalues -- 2.31668 2.33955 2.36202 2.43278 2.43478 Alpha virt. eigenvalues -- 2.62831 2.65081 2.65945 2.69066 2.69432 Alpha virt. eigenvalues -- 2.72861 2.86198 2.89903 3.14769 3.22616 Alpha virt. eigenvalues -- 3.22736 3.26286 3.34689 3.35228 3.38570 Alpha virt. eigenvalues -- 3.45069 3.48211 3.56762 3.60845 3.62004 Alpha virt. eigenvalues -- 4.12895 4.17732 4.22287 4.24147 4.24906 Alpha virt. eigenvalues -- 4.89283 4.98191 5.08774 5.15795 5.19805 Alpha virt. eigenvalues -- 5.32061 5.36819 23.95202 24.03808 35.55591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.847507 0.306499 -0.113321 0.010596 -0.005951 0.003481 2 N 0.306499 6.625731 0.306499 -0.032695 -0.039299 -0.094103 3 C -0.113321 0.306499 4.847507 0.407204 0.418414 0.420509 4 H 0.010596 -0.032695 0.407204 0.576348 -0.024411 -0.036004 5 H -0.005951 -0.039299 0.418414 -0.024411 0.582368 -0.049666 6 H 0.003481 -0.094103 0.420509 -0.036004 -0.049666 0.654506 7 H -0.040112 0.377871 -0.040112 -0.008142 0.007814 -0.002973 8 H 0.407204 -0.032695 0.010596 -0.000435 -0.000012 -0.000260 9 H 0.420509 -0.094103 0.003481 -0.000260 -0.003623 0.020170 10 H 0.418414 -0.039299 -0.005951 -0.000012 0.005912 -0.003623 7 8 9 10 1 C -0.040112 0.407204 0.420509 0.418414 2 N 0.377871 -0.032695 -0.094103 -0.039299 3 C -0.040112 0.010596 0.003481 -0.005951 4 H -0.008142 -0.000435 -0.000260 -0.000012 5 H 0.007814 -0.000012 -0.003623 0.005912 6 H -0.002973 -0.000260 0.020170 -0.003623 7 H 0.523348 -0.008142 -0.002973 0.007814 8 H -0.008142 0.576348 -0.036004 -0.024411 9 H -0.002973 -0.036004 0.654506 -0.049666 10 H 0.007814 -0.024411 -0.049666 0.582368 Mulliken charges: 1 1 C -0.254826 2 N -0.284406 3 C -0.254826 4 H 0.107810 5 H 0.108455 6 H 0.087960 7 H 0.185607 8 H 0.107810 9 H 0.087960 10 H 0.108455 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049400 2 N -0.098799 3 C 0.049400 APT charges: 1 1 C 0.351180 2 N -0.534832 3 C 0.351180 4 H -0.022513 5 H -0.025262 6 H -0.093284 7 H 0.114591 8 H -0.022513 9 H -0.093284 10 H -0.025262 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.210121 2 N -0.420241 3 C 0.210121 Electronic spatial extent (au): = 205.9262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9493 Y= -0.3876 Z= 0.0000 Tot= 1.0254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1838 YY= -21.8156 ZZ= -20.0921 XY= -2.2410 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1533 YY= -0.7851 ZZ= 0.9384 XY= -2.2410 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6603 YYY= 1.8019 ZZZ= 0.0000 XYY= -2.4776 XXY= -0.1196 XXZ= 0.0000 XZZ= 0.3835 YZZ= 2.2097 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.3526 YYYY= -63.2565 ZZZZ= -184.8789 XXXY= -1.3742 XXXZ= 0.0000 YYYX= -2.9437 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -15.9935 XXZZ= -39.3211 YYZZ= -40.8446 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5725 N-N= 8.404086594862D+01 E-N=-4.819448947882D+02 KE= 1.345766797697D+02 Symmetry A' KE= 9.254587911999D+01 Symmetry A" KE= 4.203080064968D+01 Exact polarizability: 33.157 0.995 36.033 -0.000 -0.000 40.421 Approx polarizability: 45.491 0.698 48.526 0.000 0.000 47.941 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 --- -4.6571 -0.0031 -0.0009 -0.0006 0.9831 8.9272 Low frequencies --- 228.7525 259.8445 385.1130 Diagonal vibrational polarizability: 2.1469026 6.3185280 1.4933617 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 -- 228.7524 259.8444 385.1129 Red. masses -- 1.0325 1.2023 2.1759 Frc consts -- 0.0318 0.0478 0.1901 IR Inten -- 0.0915 2.5467 5.8762 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.00 0.04 0.01 0.01 0.00 -0.07 -0.17 2 7 0.00 -0.00 -0.00 -0.11 -0.01 -0.00 0.01 0.19 -0.00 3 6 -0.03 0.00 -0.00 0.04 0.01 -0.01 0.00 -0.07 0.17 4 1 0.37 0.02 -0.02 0.47 0.03 -0.02 0.03 -0.34 -0.04 5 1 -0.21 -0.32 0.20 -0.06 -0.20 0.29 -0.02 -0.12 0.38 6 1 -0.27 0.28 -0.16 -0.10 0.19 -0.28 -0.01 -0.07 0.40 7 1 0.00 0.00 0.02 -0.18 -0.10 0.00 -0.14 0.01 0.00 8 1 -0.37 -0.02 -0.02 0.47 0.03 0.02 0.03 -0.34 0.04 9 1 0.27 -0.28 -0.16 -0.10 0.19 0.28 -0.01 -0.07 -0.40 10 1 0.21 0.32 0.20 -0.06 -0.20 -0.29 -0.02 -0.12 -0.38 4 5 6 A' A' A" Frequencies -- 769.8969 935.1038 1036.1263 Red. masses -- 1.3077 2.2549 1.1992 Frc consts -- 0.4567 1.1617 0.7586 IR Inten -- 113.9022 3.3846 9.6696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.07 -0.01 -0.07 0.19 0.05 -0.07 -0.01 2 7 -0.08 -0.09 0.00 -0.02 0.16 0.00 -0.00 0.00 -0.04 3 6 0.00 0.02 0.07 -0.01 -0.07 -0.19 -0.05 0.07 -0.01 4 1 0.05 0.00 0.06 0.06 -0.31 -0.38 0.12 -0.27 -0.27 5 1 0.07 0.11 0.16 0.05 0.00 0.09 0.05 0.17 0.44 6 1 0.10 -0.09 -0.04 0.10 -0.18 -0.11 0.14 -0.15 0.09 7 1 0.57 0.71 -0.00 0.22 0.47 -0.00 -0.00 -0.00 0.33 8 1 0.05 0.00 -0.06 0.06 -0.31 0.38 -0.12 0.27 -0.27 9 1 0.10 -0.09 0.04 0.10 -0.18 0.11 -0.14 0.15 0.09 10 1 0.07 0.11 -0.16 0.05 0.00 -0.09 -0.05 -0.17 0.44 7 8 9 A" A" A' Frequencies -- 1098.3177 1162.9972 1185.2131 Red. masses -- 1.3398 3.3704 1.4694 Frc consts -- 0.9522 2.6859 1.2161 IR Inten -- 0.1075 30.7575 7.9484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 0.02 -0.05 0.07 -0.19 0.09 0.05 0.03 2 7 0.00 -0.00 -0.06 -0.00 -0.00 0.33 -0.10 -0.06 -0.00 3 6 0.07 0.09 0.02 0.05 -0.07 -0.19 0.09 0.05 -0.03 4 1 -0.17 -0.18 -0.16 -0.08 -0.26 -0.31 -0.18 -0.19 -0.20 5 1 -0.11 -0.21 -0.08 -0.05 -0.24 -0.08 -0.13 -0.30 -0.15 6 1 -0.10 0.24 0.49 -0.02 0.01 0.21 -0.10 0.22 0.42 7 1 0.00 0.00 -0.23 0.00 0.00 0.48 0.05 0.11 -0.00 8 1 0.17 0.18 -0.16 0.08 0.26 -0.31 -0.18 -0.19 0.20 9 1 0.10 -0.24 0.49 0.02 -0.01 0.21 -0.10 0.22 -0.42 10 1 0.11 0.21 -0.08 0.05 0.24 -0.08 -0.13 -0.30 0.15 10 11 12 A' A" A' Frequencies -- 1266.7361 1442.9092 1468.1252 Red. masses -- 1.7070 1.1529 1.1804 Frc consts -- 1.6138 1.4142 1.4990 IR Inten -- 0.1121 1.3615 0.9506 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.11 -0.03 -0.01 0.04 -0.07 0.02 -0.04 0.08 2 7 -0.08 0.13 -0.00 0.00 0.00 -0.02 -0.00 0.00 0.00 3 6 0.07 -0.11 0.03 0.01 -0.04 -0.07 0.02 -0.04 -0.08 4 1 -0.12 0.22 0.28 -0.07 0.35 0.24 -0.18 0.36 0.24 5 1 0.02 -0.11 -0.43 0.11 0.10 0.38 0.07 0.01 0.43 6 1 -0.16 0.16 -0.19 -0.12 0.10 0.34 -0.09 0.07 0.26 7 1 0.06 0.31 -0.00 0.00 0.00 0.03 0.02 0.04 -0.00 8 1 -0.12 0.22 -0.28 0.07 -0.35 0.24 -0.18 0.36 -0.24 9 1 -0.16 0.16 0.19 0.12 -0.10 0.34 -0.09 0.07 -0.26 10 1 0.02 -0.11 0.43 -0.11 -0.10 0.38 0.07 0.01 -0.43 13 14 15 A" A" A' Frequencies -- 1475.8111 1487.4713 1494.7293 Red. masses -- 1.1465 1.0703 1.0569 Frc consts -- 1.4712 1.3952 1.3912 IR Inten -- 5.3094 3.2580 13.5782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.02 -0.00 0.04 0.02 -0.03 -0.02 0.02 2 7 -0.00 -0.00 -0.06 -0.00 -0.00 -0.04 -0.02 -0.00 0.00 3 6 0.06 -0.02 0.02 0.00 -0.04 0.02 -0.03 -0.02 -0.02 4 1 -0.41 -0.07 0.01 0.29 -0.07 -0.04 0.47 0.11 0.04 5 1 0.03 -0.06 0.12 0.17 0.28 -0.30 0.08 0.18 -0.23 6 1 -0.13 0.20 -0.29 -0.18 0.20 0.18 -0.03 -0.02 0.40 7 1 0.00 0.00 0.56 0.00 0.00 0.44 0.01 0.03 -0.00 8 1 0.41 0.07 0.01 -0.29 0.07 -0.04 0.47 0.11 -0.04 9 1 0.13 -0.20 -0.29 0.18 -0.20 0.18 -0.03 -0.02 -0.40 10 1 -0.03 0.06 0.12 -0.17 -0.28 -0.30 0.08 0.18 0.23 16 17 18 A' A" A" Frequencies -- 1516.2805 1516.7984 2925.8527 Red. masses -- 1.0396 1.0683 1.0609 Frc consts -- 1.4082 1.4481 5.3512 IR Inten -- 3.4244 13.9514 51.2457 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.03 0.03 -0.01 2 7 0.01 -0.03 0.00 0.00 -0.00 -0.06 0.00 -0.00 -0.00 3 6 0.01 -0.03 0.01 0.01 0.02 0.00 -0.03 -0.03 -0.01 4 1 -0.07 -0.19 -0.13 0.11 0.19 0.14 -0.01 -0.07 0.08 5 1 0.24 0.39 0.05 -0.18 -0.32 -0.13 -0.11 0.04 0.01 6 1 -0.31 0.36 -0.05 0.23 -0.25 0.15 0.52 0.44 0.01 7 1 0.01 -0.03 -0.00 0.00 -0.00 0.54 -0.00 0.00 -0.01 8 1 -0.07 -0.19 0.13 -0.11 -0.19 0.14 0.01 0.07 0.08 9 1 -0.31 0.36 0.05 -0.23 0.25 0.15 -0.52 -0.44 0.01 10 1 0.24 0.39 -0.05 0.18 0.32 -0.13 0.11 -0.04 0.01 19 20 21 A' A' A" Frequencies -- 2929.3235 3043.3879 3043.9781 Red. masses -- 1.0623 1.0707 1.0735 Frc consts -- 5.3706 5.8430 5.8605 IR Inten -- 163.9207 45.4335 24.0404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 -0.05 0.00 -0.02 0.05 -0.00 0.02 2 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.04 -0.03 -0.01 -0.05 0.00 0.02 -0.05 0.00 0.02 4 1 -0.01 -0.06 0.08 -0.03 0.20 -0.26 -0.03 0.20 -0.26 5 1 -0.08 0.03 0.01 0.53 -0.32 -0.03 0.52 -0.31 -0.02 6 1 0.52 0.45 0.03 0.07 0.07 0.01 0.09 0.09 0.00 7 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 8 1 -0.01 -0.06 -0.08 -0.03 0.20 0.26 0.03 -0.20 -0.26 9 1 0.52 0.45 -0.03 0.07 0.07 -0.01 -0.09 -0.09 0.00 10 1 -0.08 0.03 -0.01 0.53 -0.32 0.03 -0.52 0.31 -0.02 22 23 24 A" A' A' Frequencies -- 3089.8586 3090.2276 3522.6458 Red. masses -- 1.1009 1.1005 1.0742 Frc consts -- 6.1927 6.1919 7.8540 IR Inten -- 25.7644 32.5668 0.5318 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.04 -0.02 0.05 0.04 -0.00 0.00 0.00 2 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.05 -0.00 3 6 -0.02 0.05 -0.04 -0.02 0.05 -0.04 -0.00 0.00 -0.00 4 1 0.03 -0.38 0.49 0.03 -0.38 0.49 0.00 -0.00 0.01 5 1 0.29 -0.16 -0.02 0.28 -0.16 -0.02 0.02 -0.01 0.00 6 1 -0.04 -0.01 -0.01 -0.04 -0.02 -0.01 0.00 0.00 -0.00 7 1 -0.00 0.00 -0.01 -0.02 0.01 0.00 0.78 -0.63 -0.00 8 1 -0.03 0.38 0.49 0.03 -0.38 -0.49 0.00 -0.00 -0.01 9 1 0.04 0.01 -0.01 -0.04 -0.02 0.01 0.00 0.00 0.00 10 1 -0.29 0.16 -0.02 0.28 -0.16 0.02 0.02 -0.01 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 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 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 45.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 51.894740 194.722546 220.334980 X 0.000000 -0.125252 0.992125 Y -0.000000 0.992125 0.125252 Z 1.000000 0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.66903 0.44481 0.39310 Rotational constants (GHZ): 34.77696 9.26827 8.19090 Zero-point vibrational energy 241499.1 (Joules/Mol) 57.71968 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 329.12 373.86 554.09 1107.71 1345.41 (Kelvin) 1490.75 1580.23 1673.29 1705.26 1822.55 2076.02 2112.30 2123.36 2140.14 2150.58 2181.59 2182.33 4209.65 4214.64 4378.76 4379.61 4445.62 4446.15 5068.30 Zero-point correction= 0.091982 (Hartree/Particle) Thermal correction to Energy= 0.096407 Thermal correction to Enthalpy= 0.097351 Thermal correction to Gibbs Free Energy= 0.066493 Sum of electronic and zero-point Energies= -135.120464 Sum of electronic and thermal Energies= -135.116039 Sum of electronic and thermal Enthalpies= -135.115095 Sum of electronic and thermal Free Energies= -135.145953 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.496 13.947 64.947 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.342 Rotational 0.889 2.981 22.325 Vibrational 58.719 7.985 5.280 Vibration 1 0.651 1.797 1.889 Vibration 2 0.668 1.746 1.663 Vibration 3 0.754 1.502 1.019 Q Log10(Q) Ln(Q) Total Bot 0.260244D-30 -30.584620 -70.423690 Total V=0 0.529905D+12 11.724198 26.995964 Vib (Bot) 0.129603D-41 -41.887386 -96.449272 Vib (Bot) 1 0.861479D+00 -0.064755 -0.149105 Vib (Bot) 2 0.747549D+00 -0.126361 -0.290956 Vib (Bot) 3 0.467801D+00 -0.329939 -0.759712 Vib (V=0) 0.263895D+01 0.421431 0.970382 Vib (V=0) 1 0.149607D+01 0.174951 0.402839 Vib (V=0) 2 0.139935D+01 0.145926 0.336007 Vib (V=0) 3 0.118472D+01 0.073615 0.169504 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118880D+08 7.075110 16.291042 Rotational 0.168911D+05 4.227657 9.734540 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037244 -0.000015124 0.000031471 2 7 -0.000011472 0.000033335 0.000008112 3 6 -0.000017256 -0.000015124 -0.000045604 4 1 -0.000022794 0.000007541 -0.000013909 5 1 -0.000003377 0.000001808 -0.000004337 6 1 -0.000008940 0.000002077 0.000004400 7 1 0.000025246 -0.000025941 -0.000017851 8 1 0.000005516 0.000007541 0.000026127 9 1 -0.000007129 0.000002077 0.000006962 10 1 0.000002963 0.000001808 0.000004630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045604 RMS 0.000018225 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070509 RMS 0.000022544 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 --- 0.00343 0.00357 0.02041 0.06155 0.06155 Eigenvalues --- 0.06241 0.06269 0.10427 0.12456 0.13094 Eigenvalues --- 0.15317 0.16343 0.16733 0.17959 0.23890 Eigenvalues --- 0.30262 0.30404 0.32749 0.32973 0.33343 Eigenvalues --- 0.33451 0.35836 0.36630 0.44352 Angle between quadratic step and forces= 57.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017218 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.60D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75356 -0.00007 0.00000 -0.00016 -0.00016 2.75340 R2 2.06251 -0.00001 0.00000 -0.00003 -0.00003 2.06249 R3 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 R4 2.06604 -0.00000 0.00000 -0.00001 -0.00001 2.06603 R5 2.75356 -0.00007 0.00000 -0.00016 -0.00016 2.75340 R6 1.91559 -0.00004 0.00000 -0.00009 -0.00009 1.91551 R7 2.06251 -0.00001 0.00000 -0.00003 -0.00003 2.06249 R8 2.06604 -0.00000 0.00000 -0.00001 -0.00001 2.06603 R9 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A1 1.91528 -0.00003 0.00000 -0.00016 -0.00016 1.91512 A2 1.98734 -0.00000 0.00000 -0.00003 -0.00003 1.98731 A3 1.90897 0.00000 0.00000 0.00004 0.00004 1.90901 A4 1.89220 0.00001 0.00000 -0.00002 -0.00002 1.89217 A5 1.87901 0.00002 0.00000 0.00012 0.00012 1.87913 A6 1.87779 0.00001 0.00000 0.00006 0.00006 1.87785 A7 1.97466 -0.00005 0.00000 -0.00017 -0.00017 1.97449 A8 1.91456 0.00001 0.00000 -0.00001 -0.00001 1.91455 A9 1.91456 0.00001 0.00000 -0.00001 -0.00001 1.91455 A10 1.91528 -0.00003 0.00000 -0.00016 -0.00016 1.91512 A11 1.90897 0.00000 0.00000 0.00004 0.00004 1.90901 A12 1.98734 -0.00000 0.00000 -0.00003 -0.00003 1.98731 A13 1.87901 0.00002 0.00000 0.00012 0.00012 1.87913 A14 1.89220 0.00001 0.00000 -0.00002 -0.00002 1.89217 A15 1.87779 0.00001 0.00000 0.00006 0.00006 1.87785 D1 -3.08192 0.00001 0.00000 -0.00002 -0.00002 -3.08194 D2 -0.93796 0.00000 0.00000 -0.00017 -0.00017 -0.93812 D3 -0.95754 -0.00000 0.00000 -0.00019 -0.00019 -0.95774 D4 1.18641 -0.00001 0.00000 -0.00033 -0.00033 1.18608 D5 1.14366 0.00000 0.00000 -0.00010 -0.00010 1.14356 D6 -2.99557 -0.00000 0.00000 -0.00024 -0.00024 -2.99581 D7 3.08192 -0.00001 0.00000 0.00002 0.00002 3.08194 D8 -1.14366 -0.00000 0.00000 0.00010 0.00010 -1.14356 D9 0.95754 0.00000 0.00000 0.00019 0.00019 0.95774 D10 0.93796 -0.00000 0.00000 0.00017 0.00017 0.93812 D11 2.99557 0.00000 0.00000 0.00024 0.00024 2.99581 D12 -1.18641 0.00001 0.00000 0.00033 0.00033 -1.18608 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-3.005815D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4571 -DE/DX = -0.0001 ! ! R2 R(1,8) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,9) 1.103 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4571 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.0137 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0914 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0933 -DE/DX = 0.0 ! ! R9 R(3,6) 1.103 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.7373 -DE/DX = 0.0 ! ! A2 A(2,1,9) 113.8662 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.3757 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.4149 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6591 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5894 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.1399 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.6965 -DE/DX = 0.0 ! ! A9 A(3,2,7) 109.6965 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.7373 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.3757 -DE/DX = 0.0 ! ! A12 A(2,3,6) 113.8662 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.6591 -DE/DX = 0.0 ! ! A14 A(4,3,6) 108.4149 -DE/DX = 0.0 ! ! A15 A(5,3,6) 107.5894 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.5807 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) -53.7411 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -54.8632 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 67.9764 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 65.5268 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) -171.6335 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 176.5807 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -65.5268 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 54.8632 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 53.7411 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 171.6335 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -67.9764 -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 0.403424D+00 0.102540D+01 0.342037D+01 x 0.107287D+00 0.272696D+00 0.909615D+00 y 0.381425D+00 0.969487D+00 0.323386D+01 z -0.758632D-01 -0.192825D+00 -0.643195D+00 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 0.365367D+02 0.541419D+01 0.602410D+01 aniso 0.656620D+01 0.973010D+00 0.108262D+01 xx 0.374157D+02 0.554444D+01 0.616902D+01 yx 0.937814D+00 0.138970D+00 0.154625D+00 yy 0.332763D+02 0.493104D+01 0.548652D+01 zx 0.212487D+01 0.314873D+00 0.350344D+00 zy -0.663135D+00 -0.982664D-01 -0.109336D+00 zz 0.389182D+02 0.576709D+01 0.641675D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.01284017 -0.05774575 0.03399642 7 0.84700653 -2.61851412 -0.53934996 6 3.50636645 -3.04415826 0.03399642 1 3.98921526 -5.01695313 -0.32502845 1 4.67125264 -1.87724327 -1.21094131 1 4.02942995 -2.58531019 1.99888008 1 -0.23013381 -3.87856043 0.42062696 1 -2.01105165 0.11232619 -0.32502845 1 0.38473151 0.53033061 1.99888008 1 0.98433279 1.27449016 -1.21094131 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.403424D+00 0.102540D+01 0.342037D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.403424D+00 0.102540D+01 0.342037D+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 0.365367D+02 0.541419D+01 0.602410D+01 aniso 0.656620D+01 0.973010D+00 0.108262D+01 xx 0.381008D+02 0.564596D+01 0.628197D+01 yx -0.271389D+01 -0.402158D+00 -0.447461D+00 yy 0.372460D+02 0.551929D+01 0.614104D+01 zx 0.111562D+01 0.165318D+00 0.183942D+00 zy 0.130507D+01 0.193391D+00 0.215176D+00 zz 0.342634D+02 0.507732D+01 0.564928D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H7N1\ESSELMAN\23-May- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H7N dimethyl amine\\0,1\C,0.0047072953,0.0231365197,0.0 273154029\N,0.0523709297,-0.0216502194,1.4829681604\C,1.4088856328,0.0 231365197,2.0131234518\H,1.3777187269,0.0478932347,3.1038325103\H,1.94 41100049,-0.8830744657,1.7171099865\H,1.9971075381,0.8875139352,1.6616 352887\H,-0.489717172,0.7443631145,1.8662823332\H,-1.0340120355,0.0478 932347,-0.3068698426\H,0.5321674819,0.8875139352,-0.4101028068\H,0.462 1995908,-0.8830744657,-0.3786278193\\Version=ES64L-G16RevC.01\State=1- A'\HF=-135.2124465\RMSD=2.067e-09\RMSF=1.822e-05\ZeroPoint=0.0919822\T hermal=0.0964073\ETot=-135.1160392\HTot=-135.115095\GTot=-135.1459535\ Dipole=0.1072868,0.3814255,-0.0758632\DipoleDeriv=0.188563,0.0668022,- 0.0654204,0.1013678,0.3094827,-0.0291404,-0.0244828,-0.0892646,0.55549 31,-0.6121012,-0.1694528,-0.0044036,-0.1708683,-0.3771806,0.1208221,-0 .0044036,0.1198212,-0.615215,0.5429769,0.1064268,0.1008215,0.0612631,0 .3094827,-0.085857,0.0598839,-0.0332269,0.2010792,0.0247187,0.002716,0 .0081381,-0.018022,0.0771074,-0.009804,-0.0430298,-0.0057663,-0.169364 7,-0.0279018,0.0530732,-0.0141455,0.101407,-0.0970046,-0.0404274,0.050 2681,-0.0675348,0.0491203,-0.1426164,-0.090933,-0.0432245,-0.1822403,- 0.143695,0.0477248,0.068349,0.1011475,0.0064596,0.1519855,0.0693359,-0 .0644858,0.1376811,0.0853998,-0.0973552,-0.0644858,-0.0490279,0.106387 1,-0.1368345,0.0063419,-0.1001474,0.003236,0.0771074,0.0202593,-0.0489 796,-0.0006386,-0.0078115,-0.0180003,-0.1256738,0.1124074,-0.1057421,- 0.143695,0.1559095,0.000834,0.0520166,-0.1181565,0.02921,0.0813635,0.0 704602,0.0719176,-0.0970046,-0.0821317,0.0060465,-0.0275263,-0.0079916 \Polar=37.4157224,0.9378141,33.2762926,2.1248714,-0.6631347,38.9182335 \Quadrupole=-0.0318505,-0.3010494,0.3329,-1.3732809,0.5158351,0.971056 3\PG=CS [SG(H1N1),X(C2H6)]\NImag=0\\0.59005640,-0.02010195,0.54667481, 0.00971054,0.02026782,0.46758935,-0.09210734,0.01853194,-0.01115336,0. 49238900,0.01497868,-0.07126276,-0.02179794,-0.18537034,0.37749090,0.0 1072497,0.02021997,-0.21333773,0.00160903,0.13107663,0.49352675,-0.006 75327,-0.00662672,-0.00580634,-0.19973305,0.02554419,-0.04920480,0.475 09335,-0.00112226,-0.00339464,0.00663192,-0.01288626,-0.07126276,-0.02 421207,-0.02580934,0.54667481,-0.04189366,-0.00115257,-0.02361776,-0.0 2732647,-0.00685605,-0.10571201,-0.03093504,0.01219636,0.58255241,-0.0 0615670,0.00070255,-0.00086362,-0.00182198,-0.00326550,-0.03854400,-0. 04985157,0.00108322,0.02142419,0.05693625,0.00006933,0.00023794,0.0002 2778,0.00073079,-0.00085123,-0.00078040,-0.00028621,-0.04835747,-0.005 59567,0.00067595,0.04615097,-0.00361529,0.00036677,0.00116324,-0.00189 950,-0.00146261,-0.01201518,0.01248854,-0.00623725,-0.30713239,-0.0100 2859,0.00691849,0.33522525,0.00094681,0.00069161,0.00183742,-0.0266161 6,0.02750680,0.00983261,-0.09898055,0.09410315,0.03143047,-0.00043912, 0.00059507,0.00119007,0.12120106,-0.00027031,0.00071230,-0.00046213,0. 00225141,0.00489239,0.00158326,0.10036733,-0.22867806,-0.06108405,-0.0 0115471,0.00047002,-0.00021811,-0.11033440,0.24451218,-0.00044767,0.00 198323,0.00144394,-0.00814257,0.01034688,0.00384653,0.03537741,-0.0621 4663,-0.07032030,0.01487200,-0.02726657,-0.00750461,-0.03415426,0.0663 5737,0.06919450,0.00117553,-0.00015429,0.00532019,-0.03340336,-0.02624 835,0.00198121,-0.10107944,-0.08660857,0.03819204,-0.00021232,-0.00161 808,0.00186386,0.00856096,0.01059046,-0.00504196,0.12300462,0.00099594 ,0.00169328,0.00006116,-0.00705654,0.00509938,-0.00253306,-0.08522168, -0.19575554,0.06221881,0.00150585,0.00107405,0.00009419,-0.01272262,-0 .02275825,0.01055594,0.10308896,0.21026661,-0.00174742,-0.00360779,0.0 0411113,-0.00900942,-0.01026572,0.00411346,0.03726871,0.06176175,-0.07 943096,0.01508372,0.02629195,-0.00964710,-0.00457797,-0.00765239,0.003 49202,-0.03985683,-0.06800166,0.07673689,0.00209378,-0.00214579,0.0004 4126,-0.14261902,0.14622110,0.05940513,-0.02406706,0.02964090,0.011593 34,0.00156206,-0.00006925,-0.00024252,-0.00523612,-0.00152875,-0.00305 372,0.00062044,-0.00011129,0.00103230,0.16630393,-0.00370837,-0.001869 85,0.00759403,0.18352586,-0.25324645,-0.12977238,-0.00839584,-0.001869 85,0.00096495,0.00048233,0.00020350,0.00048284,0.00101775,0.00125935,0 .00094056,-0.00083948,0.00122985,-0.00008769,-0.17104313,0.25160077,0. 02084259,-0.03219757,-0.01981219,0.05940513,-0.10339393,-0.10061324,-0 .00880800,0.01275559,0.00634865,0.00019021,0.00041576,0.00018775,-0.00 437686,0.00060641,-0.00044762,-0.00005711,-0.00060426,-0.00014950,-0.0 6648611,0.12094576,0.11929115,-0.28920337,0.00624160,-0.07213510,0.001 82756,0.00029047,-0.00060920,0.00175750,-0.00011161,-0.00081720,-0.000 10811,0.00000780,-0.00004326,0.00018370,-0.00019191,0.00016436,0.00027 051,0.00012172,0.00025058,0.00035689,-0.00029445,-0.00066861,0.3106076 1,0.00518025,-0.04835747,0.00213507,0.00097937,-0.00085123,-0.00042886 ,-0.00019164,0.00023794,-0.00014129,0.00005069,0.00053471,0.00000965,- 0.00033797,0.00027098,-0.00001961,0.00045400,0.00026654,0.00017244,-0. 00041507,0.00020350,-0.00007330,-0.00629750,0.04615097,-0.06319945,0.0 0105781,-0.06778058,-0.03725369,0.00356628,-0.01566472,0.00193448,-0.0 0078463,-0.00675096,-0.00200781,-0.00005101,-0.00083328,0.00010891,0.0 0033073,0.00018144,-0.00010677,-0.00027029,0.00001218,-0.00023588,-0.0 0061570,0.00139292,0.07965778,-0.00294346,0.08155389,-0.10555138,-0.08 709906,0.03568764,0.00215368,0.00092916,0.00356189,0.00266214,0.003350 03,-0.00122182,-0.00000431,-0.00001124,0.00015341,-0.00005197,-0.00015 459,-0.00001473,0.00107933,-0.00070996,0.00155845,-0.00037042,-0.00019 715,0.00068197,-0.01392490,-0.02532765,0.01023559,0.10692934,-0.087067 68,-0.19575554,0.05960816,0.00003601,0.00509938,0.00749732,0.00027432, 0.00169328,-0.00095937,0.00029541,0.00026654,-0.00002466,-0.00006458,- 0.00058991,-0.00013908,0.00129832,-0.00052601,0.00121205,0.00053260,0. 00122985,0.00030634,0.00041315,0.00107405,-0.00145113,0.09847556,0.210 26661,0.03661097,0.06106809,-0.07495903,0.01455252,0.02816909,-0.03144 357,0.00584579,0.00134807,0.00262452,-0.00020393,-0.00048552,0.0002870 0,-0.00050529,-0.00009393,-0.00019566,-0.00180197,-0.00162808,0.000993 24,-0.00040743,0.00082070,0.00084136,-0.00298427,-0.00723844,0.0040654 8,-0.04554030,-0.07452598,0.09281217,-0.09450046,0.08996012,0.03696136 ,-0.00006934,-0.00058620,0.00124315,0.00095195,-0.00163927,-0.00044585 ,0.00009581,-0.00009417,0.00013328,0.00043138,0.00042548,0.00044113,-0 .00001627,0.00010960,-0.00000211,0.00135553,-0.00054752,-0.00072322,-0 .01176738,0.02590553,0.01086685,0.00707849,-0.01419311,-0.00556609,0.0 9644030,0.09104637,-0.22867806,-0.07426588,-0.00074225,0.00489239,-0.0 0265040,0.00034560,0.00071230,0.00040889,-0.00037579,0.00027098,0.0000 7069,-0.00045481,-0.00009099,-0.00061209,0.00003703,-0.00058991,0.0001 7706,-0.00108132,0.00125935,0.00123919,-0.00017927,0.00047002,0.001161 38,0.01074490,-0.02275825,-0.00743398,-0.09934047,0.24451218,0.0330144 2,-0.06800576,-0.07480038,0.01921833,-0.02938262,-0.02270029,0.0018392 4,-0.00131313,0.00143880,0.00007783,0.00032518,0.00026933,-0.00078510, 0.00063283,0.00030977,-0.00049267,0.00010725,-0.00023136,-0.00204636,- 0.00127306,-0.00703927,-0.00281508,0.00852782,0.00382364,-0.00510211,0 .00847635,0.00497450,-0.04290851,0.08190515,0.09395526\\-0.00003724,0. 00001512,-0.00003147,0.00001147,-0.00003334,-0.00000811,0.00001726,0.0 0001512,0.00004560,0.00002279,-0.00000754,0.00001391,0.00000338,-0.000 00181,0.00000434,0.00000894,-0.00000208,-0.00000440,-0.00002525,0.0000 2594,0.00001785,-0.00000552,-0.00000754,-0.00002613,0.00000713,-0.0000 0208,-0.00000696,-0.00000296,-0.00000181,-0.00000463\\\@ The archive entry for this job was punched. SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 3 minutes 14.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.9 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat May 23 09:15:47 2026.