Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199227/Gau-1654687.inp" -scrdir="/scratch/webmo-1704971/199227/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1654688. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Jan-2025 ****************************************** ------------------------------- #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; ------------------------------------------ C5H12N(+1) N-ethyl-N-methyleneethanaminium ------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 N 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 8 A10 9 D9 0 H 7 B12 8 A11 9 D10 0 C 6 B13 1 A12 2 D11 0 H 14 B14 6 A13 1 D12 0 H 14 B15 6 A14 1 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.52 B6 1.52 B7 1.54 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.292 B14 1.09 B15 1.09 B16 1.09 B17 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 120. A13 120. A14 120. A15 109.47122 A16 109.47122 D1 120. D2 -120. D3 180. D4 180. D5 -180. D6 -180. D7 -60. D8 60. D9 60. D10 -60. D11 0. D12 0. D13 180. D14 60. D15 -60. 12 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.52 estimate D2E/DX2 ! ! R3 R(1,17) 1.09 estimate D2E/DX2 ! ! R4 R(1,18) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.52 estimate D2E/DX2 ! ! R9 R(6,14) 1.292 estimate D2E/DX2 ! ! R10 R(7,8) 1.54 estimate D2E/DX2 ! ! R11 R(7,12) 1.09 estimate D2E/DX2 ! ! R12 R(7,13) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.09 estimate D2E/DX2 ! ! R14 R(8,10) 1.09 estimate D2E/DX2 ! ! R15 R(8,11) 1.09 estimate D2E/DX2 ! ! R16 R(14,15) 1.09 estimate D2E/DX2 ! ! R17 R(14,16) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,17) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(17,1,18) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(1,6,14) 120.0 estimate D2E/DX2 ! ! A15 A(7,6,14) 120.0 estimate D2E/DX2 ! ! A16 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A17 A(6,7,12) 109.4712 estimate D2E/DX2 ! ! A18 A(6,7,13) 109.4712 estimate D2E/DX2 ! ! A19 A(8,7,12) 109.4712 estimate D2E/DX2 ! ! A20 A(8,7,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,7,13) 109.4712 estimate D2E/DX2 ! ! A22 A(7,8,9) 109.4712 estimate D2E/DX2 ! ! A23 A(7,8,10) 109.4712 estimate D2E/DX2 ! ! A24 A(7,8,11) 109.4712 estimate D2E/DX2 ! ! A25 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A26 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A27 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A28 A(6,14,15) 120.0 estimate D2E/DX2 ! ! A29 A(6,14,16) 120.0 estimate D2E/DX2 ! ! A30 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(17,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(17,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(18,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(18,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(18,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,6,14) 0.0 estimate D2E/DX2 ! ! D12 D(17,1,6,7) -60.0 estimate D2E/DX2 ! ! D13 D(17,1,6,14) 120.0 estimate D2E/DX2 ! ! D14 D(18,1,6,7) 60.0 estimate D2E/DX2 ! ! D15 D(18,1,6,14) -120.0 estimate D2E/DX2 ! ! D16 D(1,6,7,8) -180.0 estimate D2E/DX2 ! ! D17 D(1,6,7,12) -60.0 estimate D2E/DX2 ! ! D18 D(1,6,7,13) 60.0 estimate D2E/DX2 ! ! D19 D(14,6,7,8) 0.0 estimate D2E/DX2 ! ! D20 D(14,6,7,12) 120.0 estimate D2E/DX2 ! ! D21 D(14,6,7,13) -120.0 estimate D2E/DX2 ! ! D22 D(1,6,14,15) 0.0 estimate D2E/DX2 ! ! D23 D(1,6,14,16) 180.0 estimate D2E/DX2 ! ! D24 D(7,6,14,15) 180.0 estimate D2E/DX2 ! ! D25 D(7,6,14,16) 0.0 estimate D2E/DX2 ! ! D26 D(6,7,8,9) -180.0 estimate D2E/DX2 ! ! D27 D(6,7,8,10) -60.0 estimate D2E/DX2 ! ! D28 D(6,7,8,11) 60.0 estimate D2E/DX2 ! ! D29 D(12,7,8,9) 60.0 estimate D2E/DX2 ! ! D30 D(12,7,8,10) 180.0 estimate D2E/DX2 ! ! D31 D(12,7,8,11) -60.0 estimate D2E/DX2 ! ! D32 D(13,7,8,9) -60.0 estimate D2E/DX2 ! ! D33 D(13,7,8,10) 60.0 estimate D2E/DX2 ! ! D34 D(13,7,8,11) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 91 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 7 0 -1.433070 0.000000 -0.506667 7 6 0 -1.710818 0.000000 -2.001075 8 6 0 -3.232100 0.000000 -2.240456 9 1 0 -3.431275 0.000000 -3.312104 10 1 0 -3.670888 -0.889981 -1.789348 11 1 0 -3.670888 0.889981 -1.789348 12 1 0 -1.272030 0.889981 -2.452183 13 1 0 -1.272030 -0.889981 -2.452183 14 6 0 -2.415093 0.000000 0.332914 15 1 0 -2.215918 -0.000000 1.404562 16 1 0 -3.442755 0.000000 -0.030420 17 1 0 0.513831 -0.889981 -0.363333 18 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 N 1.520000 2.498506 3.444314 2.728583 2.728583 7 C 2.632717 3.932698 4.769033 4.179623 4.179623 8 C 3.932698 4.973763 5.942773 5.035081 5.035081 9 H 4.769033 5.942773 6.861698 6.041881 6.041881 10 H 4.179623 5.035081 6.041881 5.174086 4.858282 11 H 4.179623 5.035081 6.041881 4.858282 5.174086 12 H 2.902297 4.283416 5.005115 4.421017 4.765884 13 H 2.902297 4.283416 5.005115 4.765884 4.421017 14 C 2.437930 2.699950 3.784016 2.621656 2.621656 15 H 2.623563 2.220053 3.281704 1.984424 1.984424 16 H 3.442889 3.784016 4.870731 3.620782 3.620782 17 H 1.090000 2.163046 2.488748 3.059760 2.488748 18 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 N 0.000000 7 C 1.520000 0.000000 8 C 2.498506 1.540000 0.000000 9 H 3.444314 2.163046 1.090000 0.000000 10 H 2.728583 2.163046 1.090000 1.779963 0.000000 11 H 2.728583 2.163046 1.090000 1.779963 1.779963 12 H 2.145468 1.090000 2.163046 2.488748 3.059760 13 H 2.145468 1.090000 2.163046 2.488748 2.488748 14 C 1.292000 2.437930 2.699950 3.784016 2.621656 15 H 2.065344 3.442889 3.784016 4.870731 3.620782 16 H 2.065344 2.623563 2.220053 3.281704 1.984424 17 H 2.145468 2.902297 4.283416 5.005115 4.421017 18 H 2.145468 2.902297 4.283416 5.005115 4.765884 11 12 13 14 15 11 H 0.000000 12 H 2.488748 0.000000 13 H 3.059760 1.779963 0.000000 14 C 2.621656 3.139334 3.139334 0.000000 15 H 3.620782 4.069087 4.069087 1.090000 0.000000 16 H 1.984424 3.371802 3.371802 1.090000 1.887935 17 H 4.765884 3.274272 2.748198 3.139334 3.371802 18 H 4.421017 2.748198 3.274272 3.139334 3.371802 16 17 18 16 H 0.000000 17 H 4.069087 0.000000 18 H 4.069087 1.779963 0.000000 Stoichiometry C5H12N(1+) Framework group C2V[C2(CN),SGV(C4H4),X(H8)] Deg. of freedom 15 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.316359 0.811210 2 6 0 -0.000000 2.486881 -0.189528 3 1 0 -0.000000 3.430849 0.355472 4 1 0 0.889981 2.429141 -0.816185 5 1 0 -0.889981 2.429141 -0.816185 6 7 0 -0.000000 -0.000000 0.051210 7 6 0 -0.000000 -1.316359 0.811210 8 6 0 -0.000000 -2.486881 -0.189528 9 1 0 -0.000000 -3.430849 0.355472 10 1 0 -0.889981 -2.429141 -0.816185 11 1 0 0.889981 -2.429141 -0.816185 12 1 0 0.889981 -1.374099 1.437867 13 1 0 -0.889981 -1.374099 1.437867 14 6 0 -0.000000 0.000000 -1.240790 15 1 0 -0.000000 0.943968 -1.785790 16 1 0 -0.000000 -0.943968 -1.785790 17 1 0 -0.889981 1.374099 1.437867 18 1 0 0.889981 1.374099 1.437867 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5289868 1.9949887 1.6856851 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A1 symmetry. There are 34 symmetry adapted cartesian basis functions of A2 symmetry. There are 42 symmetry adapted cartesian basis functions of B1 symmetry. There are 76 symmetry adapted cartesian basis functions of B2 symmetry. There are 86 symmetry adapted basis functions of A1 symmetry. There are 34 symmetry adapted basis functions of A2 symmetry. There are 42 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.1482169763 Hartrees. NAtoms= 18 NActive= 18 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 2.75D-05 NBF= 86 34 42 72 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 86 34 42 72 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (B1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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) = -252.322351402 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0053 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) Virtual (B1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.61338 -10.44901 -10.40388 -10.40386 -10.33722 Alpha occ. eigenvalues -- -10.33722 -1.19285 -0.97130 -0.94966 -0.88759 Alpha occ. eigenvalues -- -0.80983 -0.76893 -0.73456 -0.69018 -0.68770 Alpha occ. eigenvalues -- -0.63730 -0.60338 -0.58655 -0.56612 -0.55369 Alpha occ. eigenvalues -- -0.55212 -0.54369 -0.53804 -0.53039 Alpha virt. eigenvalues -- -0.26144 -0.14548 -0.12802 -0.11358 -0.10402 Alpha virt. eigenvalues -- -0.10320 -0.09749 -0.08233 -0.07668 -0.07145 Alpha virt. eigenvalues -- -0.06578 -0.05309 -0.04094 -0.03764 -0.03688 Alpha virt. eigenvalues -- -0.03040 -0.03018 -0.02792 -0.01224 0.00813 Alpha virt. eigenvalues -- 0.01031 0.01324 0.01563 0.02381 0.03934 Alpha virt. eigenvalues -- 0.03994 0.04784 0.05049 0.06484 0.06894 Alpha virt. eigenvalues -- 0.07890 0.08804 0.08958 0.09051 0.10020 Alpha virt. eigenvalues -- 0.10562 0.11612 0.14563 0.15374 0.15857 Alpha virt. eigenvalues -- 0.17758 0.21693 0.22832 0.24613 0.25401 Alpha virt. eigenvalues -- 0.27955 0.30623 0.30708 0.31747 0.31886 Alpha virt. eigenvalues -- 0.33307 0.35873 0.37467 0.38209 0.40422 Alpha virt. eigenvalues -- 0.40598 0.41225 0.42840 0.43575 0.43792 Alpha virt. eigenvalues -- 0.45120 0.46639 0.47790 0.49122 0.49250 Alpha virt. eigenvalues -- 0.49829 0.51137 0.53132 0.53452 0.55090 Alpha virt. eigenvalues -- 0.56408 0.57457 0.58649 0.60679 0.61388 Alpha virt. eigenvalues -- 0.63738 0.65091 0.68622 0.74271 0.77063 Alpha virt. eigenvalues -- 0.79376 0.79523 0.81759 0.81838 0.84526 Alpha virt. eigenvalues -- 0.87730 0.92951 0.94796 0.97693 0.98412 Alpha virt. eigenvalues -- 0.98538 1.03386 1.05179 1.05781 1.07217 Alpha virt. eigenvalues -- 1.11807 1.12283 1.14038 1.16416 1.16443 Alpha virt. eigenvalues -- 1.19094 1.21415 1.24656 1.24916 1.29390 Alpha virt. eigenvalues -- 1.29404 1.30650 1.50285 1.50387 1.50690 Alpha virt. eigenvalues -- 1.51412 1.51760 1.55766 1.58592 1.62165 Alpha virt. eigenvalues -- 1.63376 1.66159 1.66826 1.76673 1.78609 Alpha virt. eigenvalues -- 1.80276 1.81986 1.97227 1.97800 1.98017 Alpha virt. eigenvalues -- 1.98057 1.99557 2.01169 2.02413 2.08744 Alpha virt. eigenvalues -- 2.12552 2.13926 2.14654 2.19164 2.19709 Alpha virt. eigenvalues -- 2.20065 2.21197 2.21303 2.24138 2.25844 Alpha virt. eigenvalues -- 2.27170 2.33528 2.34341 2.36194 2.48705 Alpha virt. eigenvalues -- 2.49577 2.53176 2.56426 2.57136 2.57666 Alpha virt. eigenvalues -- 2.58952 2.62578 2.65343 2.67219 2.69861 Alpha virt. eigenvalues -- 2.70859 2.73335 2.92513 2.96559 2.96598 Alpha virt. eigenvalues -- 3.01786 3.05938 3.08922 3.10026 3.12140 Alpha virt. eigenvalues -- 3.14974 3.15400 3.18347 3.20975 3.23680 Alpha virt. eigenvalues -- 3.25295 3.25924 3.27046 3.30113 3.34822 Alpha virt. eigenvalues -- 3.36957 3.37102 3.40529 3.42156 3.42652 Alpha virt. eigenvalues -- 3.45218 3.45465 3.60292 3.61648 3.64031 Alpha virt. eigenvalues -- 3.74033 3.74648 3.75037 3.95600 4.00316 Alpha virt. eigenvalues -- 4.03953 4.06190 4.07230 4.08114 4.09202 Alpha virt. eigenvalues -- 4.23877 4.25294 4.67584 4.73071 4.88383 Alpha virt. eigenvalues -- 4.94849 5.23558 5.29376 5.54557 23.69712 Alpha virt. eigenvalues -- 23.74598 23.76126 23.86500 23.91323 35.33365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.072579 0.141229 -0.010965 -0.047794 -0.047794 0.301919 2 C 0.141229 5.231056 0.383614 0.424708 0.424708 -0.066195 3 H -0.010965 0.383614 0.482728 -0.016296 -0.016296 0.005664 4 H -0.047794 0.424708 -0.016296 0.540453 -0.041086 0.000928 5 H -0.047794 0.424708 -0.016296 -0.041086 0.540453 0.000928 6 N 0.301919 -0.066195 0.005664 0.000928 0.000928 6.184270 7 C -0.123621 0.018674 0.001109 0.000630 0.000630 0.301919 8 C 0.018674 -0.031164 0.000475 -0.000154 -0.000154 -0.066195 9 H 0.001109 0.000475 -0.000000 -0.000000 -0.000000 0.005664 10 H 0.000630 -0.000154 -0.000000 0.000021 -0.000022 0.000928 11 H 0.000630 -0.000154 -0.000000 -0.000022 0.000021 0.000928 12 H 0.002751 -0.000112 -0.000010 0.000086 0.000015 -0.022926 13 H 0.002751 -0.000112 -0.000010 0.000015 0.000086 -0.022926 14 C -0.034876 -0.029841 0.000691 -0.004887 -0.004887 0.373630 15 H -0.006138 -0.002592 0.000351 0.001165 0.001165 -0.032621 16 H 0.000715 0.004713 -0.000039 0.000211 0.000211 -0.032621 17 H 0.411000 -0.035194 -0.002462 0.006037 -0.007697 -0.022926 18 H 0.411000 -0.035194 -0.002462 -0.007697 0.006037 -0.022926 7 8 9 10 11 12 1 C -0.123621 0.018674 0.001109 0.000630 0.000630 0.002751 2 C 0.018674 -0.031164 0.000475 -0.000154 -0.000154 -0.000112 3 H 0.001109 0.000475 -0.000000 -0.000000 -0.000000 -0.000010 4 H 0.000630 -0.000154 -0.000000 0.000021 -0.000022 0.000086 5 H 0.000630 -0.000154 -0.000000 -0.000022 0.000021 0.000015 6 N 0.301919 -0.066195 0.005664 0.000928 0.000928 -0.022926 7 C 5.072579 0.141229 -0.010965 -0.047794 -0.047794 0.411000 8 C 0.141229 5.231056 0.383614 0.424708 0.424708 -0.035194 9 H -0.010965 0.383614 0.482728 -0.016296 -0.016296 -0.002462 10 H -0.047794 0.424708 -0.016296 0.540453 -0.041086 0.006037 11 H -0.047794 0.424708 -0.016296 -0.041086 0.540453 -0.007697 12 H 0.411000 -0.035194 -0.002462 0.006037 -0.007697 0.503268 13 H 0.411000 -0.035194 -0.002462 -0.007697 0.006037 -0.031234 14 C -0.034876 -0.029841 0.000691 -0.004887 -0.004887 -0.002787 15 H 0.000715 0.004713 -0.000039 0.000211 0.000211 -0.000114 16 H -0.006138 -0.002592 0.000351 0.001165 0.001165 0.000458 17 H 0.002751 -0.000112 -0.000010 0.000086 0.000015 -0.000256 18 H 0.002751 -0.000112 -0.000010 0.000015 0.000086 0.002793 13 14 15 16 17 18 1 C 0.002751 -0.034876 -0.006138 0.000715 0.411000 0.411000 2 C -0.000112 -0.029841 -0.002592 0.004713 -0.035194 -0.035194 3 H -0.000010 0.000691 0.000351 -0.000039 -0.002462 -0.002462 4 H 0.000015 -0.004887 0.001165 0.000211 0.006037 -0.007697 5 H 0.000086 -0.004887 0.001165 0.000211 -0.007697 0.006037 6 N -0.022926 0.373630 -0.032621 -0.032621 -0.022926 -0.022926 7 C 0.411000 -0.034876 0.000715 -0.006138 0.002751 0.002751 8 C -0.035194 -0.029841 0.004713 -0.002592 -0.000112 -0.000112 9 H -0.002462 0.000691 -0.000039 0.000351 -0.000010 -0.000010 10 H -0.007697 -0.004887 0.000211 0.001165 0.000086 0.000015 11 H 0.006037 -0.004887 0.000211 0.001165 0.000015 0.000086 12 H -0.031234 -0.002787 -0.000114 0.000458 -0.000256 0.002793 13 H 0.503268 -0.002787 -0.000114 0.000458 0.002793 -0.000256 14 C -0.002787 5.027613 0.414926 0.414926 -0.002787 -0.002787 15 H -0.000114 0.414926 0.449463 -0.020340 0.000458 0.000458 16 H 0.000458 0.414926 -0.020340 0.449463 -0.000114 -0.000114 17 H 0.002793 -0.002787 0.000458 -0.000114 0.503268 -0.031234 18 H -0.000256 -0.002787 0.000458 -0.000114 -0.031234 0.503268 Mulliken charges: 1 1 C -0.093799 2 C -0.428466 3 H 0.173911 4 H 0.143681 5 H 0.143681 6 N 0.112557 7 C -0.093799 8 C -0.428466 9 H 0.173911 10 H 0.143681 11 H 0.143681 12 H 0.176384 13 H 0.176384 14 C -0.072347 15 H 0.188120 16 H 0.188120 17 H 0.176384 18 H 0.176384 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258969 2 C 0.032806 6 N 0.112557 7 C 0.258969 8 C 0.032806 14 C 0.303893 Electronic spatial extent (au): = 754.3209 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.4742 Tot= 0.4742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1036 YY= -22.4763 ZZ= -29.1189 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8706 YY= 6.7566 ZZ= 0.1140 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.6108 XYY= -0.0000 XXY= -0.0000 XXZ= 1.8554 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.8273 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.8441 YYYY= -631.8732 ZZZZ= -173.8653 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -131.2007 XXZZ= -36.6824 YYZZ= -141.3359 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.531482169763D+02 E-N=-1.080960374480D+03 KE= 2.509905196529D+02 Symmetry A1 KE= 1.603145571477D+02 Symmetry A2 KE= 4.163708008337D+00 Symmetry B1 KE= 7.008064299398D+00 Symmetry B2 KE= 7.950419019752D+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 -0.009039624 -0.000000000 0.019121083 2 6 0.003408284 0.000000000 -0.013252036 3 1 -0.001107067 0.000000000 -0.000070059 4 1 0.004329233 0.000991188 0.004731509 5 1 0.004329233 -0.000991189 0.004731509 6 7 -0.005325491 -0.000000000 0.004553027 7 6 -0.020293805 0.000000000 0.005957524 8 6 0.013620749 -0.000000000 -0.001306932 9 1 -0.000102877 -0.000000000 0.001104501 10 1 -0.004001052 -0.000991188 -0.005012087 11 1 -0.004001052 0.000991189 -0.005012087 12 1 0.005781440 -0.000121126 0.005268304 13 1 0.005781440 0.000121126 0.005268304 14 6 0.010340610 0.000000000 -0.008840702 15 1 -0.003664950 0.000000000 -0.009238081 16 1 0.008556104 -0.000000000 0.005056390 17 1 -0.004305588 0.000121126 -0.006530083 18 1 -0.004305588 -0.000121126 -0.006530083 ------------------------------------------------------------------- Cartesian Forces: Max 0.020293805 RMS 0.006260605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039509224 RMS 0.009747624 Search for a local minimum. Step number 1 out of a maximum of 91 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 0.00237 0.00237 0.00953 Eigenvalues --- 0.03120 0.03120 0.04354 0.04354 0.05409 Eigenvalues --- 0.05409 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.08667 0.08667 0.12375 0.12375 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21983 0.21983 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.30367 0.30367 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.69465 RFO step: Lambda=-3.22124660D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.865 Iteration 1 RMS(Cart)= 0.18647256 RMS(Int)= 0.01385758 Iteration 2 RMS(Cart)= 0.03485877 RMS(Int)= 0.00162079 Iteration 3 RMS(Cart)= 0.00075023 RMS(Int)= 0.00158909 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00158909 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158909 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00386 0.00000 -0.01052 -0.01052 2.89966 R2 2.87238 -0.00557 0.00000 -0.01436 -0.01436 2.85802 R3 2.05980 0.00005 0.00000 0.00011 0.00011 2.05991 R4 2.05980 0.00005 0.00000 0.00011 0.00011 2.05991 R5 2.05980 -0.00107 0.00000 -0.00243 -0.00243 2.05737 R6 2.05980 0.00035 0.00000 0.00079 0.00079 2.06059 R7 2.05980 0.00035 0.00000 0.00079 0.00079 2.06059 R8 2.87238 -0.00557 0.00000 -0.01436 -0.01436 2.85802 R9 2.44153 -0.02004 0.00000 -0.02386 -0.02386 2.41767 R10 2.91018 -0.00386 0.00000 -0.01052 -0.01052 2.89966 R11 2.05980 0.00005 0.00000 0.00011 0.00011 2.05991 R12 2.05980 0.00005 0.00000 0.00011 0.00011 2.05991 R13 2.05980 -0.00107 0.00000 -0.00243 -0.00243 2.05737 R14 2.05980 0.00035 0.00000 0.00079 0.00079 2.06059 R15 2.05980 0.00035 0.00000 0.00079 0.00079 2.06059 R16 2.05980 -0.00975 0.00000 -0.02219 -0.02219 2.03762 R17 2.05980 -0.00975 0.00000 -0.02219 -0.02219 2.03762 A1 1.91063 0.03951 0.00000 0.14419 0.14371 2.05434 A2 1.91063 -0.00549 0.00000 0.00484 0.00657 1.91720 A3 1.91063 -0.00549 0.00000 0.00484 0.00657 1.91720 A4 1.91063 -0.01639 0.00000 -0.06952 -0.07288 1.83776 A5 1.91063 -0.01639 0.00000 -0.06952 -0.07288 1.83776 A6 1.91063 0.00425 0.00000 -0.01484 -0.01851 1.89213 A7 1.91063 -0.00319 0.00000 -0.02269 -0.02240 1.88823 A8 1.91063 0.00679 0.00000 0.03475 0.03405 1.94468 A9 1.91063 0.00679 0.00000 0.03475 0.03405 1.94468 A10 1.91063 -0.00381 0.00000 -0.02550 -0.02522 1.88542 A11 1.91063 -0.00381 0.00000 -0.02550 -0.02522 1.88542 A12 1.91063 -0.00277 0.00000 0.00419 0.00269 1.91332 A13 2.09440 -0.03509 0.00000 -0.10757 -0.10757 1.98682 A14 2.09440 0.01754 0.00000 0.05379 0.05379 2.14818 A15 2.09440 0.01754 0.00000 0.05379 0.05379 2.14818 A16 1.91063 0.03951 0.00000 0.14419 0.14371 2.05434 A17 1.91063 -0.01639 0.00000 -0.06952 -0.07288 1.83776 A18 1.91063 -0.01639 0.00000 -0.06952 -0.07288 1.83776 A19 1.91063 -0.00549 0.00000 0.00484 0.00657 1.91720 A20 1.91063 -0.00549 0.00000 0.00484 0.00657 1.91720 A21 1.91063 0.00425 0.00000 -0.01484 -0.01851 1.89213 A22 1.91063 -0.00319 0.00000 -0.02269 -0.02240 1.88823 A23 1.91063 0.00679 0.00000 0.03475 0.03405 1.94468 A24 1.91063 0.00679 0.00000 0.03475 0.03405 1.94468 A25 1.91063 -0.00381 0.00000 -0.02550 -0.02522 1.88542 A26 1.91063 -0.00381 0.00000 -0.02550 -0.02522 1.88542 A27 1.91063 -0.00277 0.00000 0.00419 0.00269 1.91332 A28 2.09440 0.00131 0.00000 0.00592 0.00592 2.10031 A29 2.09440 0.00131 0.00000 0.00592 0.00592 2.10031 A30 2.09440 -0.00263 0.00000 -0.01184 -0.01184 2.08256 D1 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -1.04720 -0.00246 0.00000 -0.02384 -0.02431 -1.07150 D3 1.04720 0.00246 0.00000 0.02384 0.02431 1.07150 D4 1.04720 -0.00076 0.00000 -0.00612 -0.00732 1.03988 D5 3.14159 -0.00323 0.00000 -0.02996 -0.03162 3.10997 D6 -1.04720 0.00170 0.00000 0.01772 0.01699 -1.03021 D7 -1.04720 0.00076 0.00000 0.00612 0.00732 -1.03988 D8 1.04720 -0.00170 0.00000 -0.01772 -0.01699 1.03021 D9 3.14159 0.00323 0.00000 0.02996 0.03162 -3.10997 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D12 -1.04720 0.00743 0.00000 0.05166 0.04824 -0.99896 D13 2.09440 0.00743 0.00000 0.05166 0.04824 2.14264 D14 1.04720 -0.00743 0.00000 -0.05166 -0.04824 0.99896 D15 -2.09440 -0.00743 0.00000 -0.05166 -0.04824 -2.14264 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00743 0.00000 0.05166 0.04824 -0.99896 D18 1.04720 -0.00743 0.00000 -0.05166 -0.04824 0.99896 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.09440 0.00743 0.00000 0.05166 0.04824 2.14264 D21 -2.09440 -0.00743 0.00000 -0.05166 -0.04824 -2.14264 D22 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -1.04720 -0.00246 0.00000 -0.02384 -0.02431 -1.07150 D28 1.04720 0.00246 0.00000 0.02384 0.02431 1.07150 D29 1.04720 -0.00076 0.00000 -0.00612 -0.00732 1.03988 D30 3.14159 -0.00323 0.00000 -0.02996 -0.03162 3.10997 D31 -1.04720 0.00170 0.00000 0.01772 0.01699 -1.03021 D32 -1.04720 0.00076 0.00000 0.00612 0.00732 -1.03988 D33 1.04720 -0.00170 0.00000 -0.01772 -0.01699 1.03021 D34 3.14159 0.00323 0.00000 0.02996 0.03162 -3.10997 Item Value Threshold Converged? Maximum Force 0.039509 0.000450 NO RMS Force 0.009748 0.000300 NO Maximum Displacement 0.579951 0.001800 NO RMS Displacement 0.211730 0.001200 NO Predicted change in Energy=-1.751930D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126328 0.000000 0.043369 2 6 0 0.174742 -0.000000 1.547975 3 1 0 1.255636 -0.000000 1.678249 4 1 0 -0.223696 0.891166 2.033853 5 1 0 -0.223696 -0.891166 2.033853 6 7 0 -1.577274 0.000000 -0.383380 7 6 0 -1.773297 0.000000 -1.883023 8 6 0 -3.212816 0.000000 -2.414314 9 1 0 -3.173490 0.000000 -3.502319 10 1 0 -3.754721 -0.891166 -2.096245 11 1 0 -3.754721 0.891166 -2.096245 12 1 0 -1.246346 0.884168 -2.241906 13 1 0 -1.246346 -0.884167 -2.241906 14 6 0 -2.549702 0.000000 0.447997 15 1 0 -2.358950 -0.000000 1.509250 16 1 0 -3.568404 0.000000 0.094601 17 1 0 0.310103 -0.884167 -0.421392 18 1 0 0.310103 0.884167 -0.421392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534433 0.000000 3 H 2.140714 1.088715 0.000000 4 H 2.183045 1.090416 1.763250 0.000000 5 H 2.183045 1.090416 1.763250 1.782333 0.000000 6 N 1.512401 2.607622 3.503668 2.910217 2.910217 7 C 2.534461 3.945454 4.675157 4.305503 4.305503 8 C 3.945454 5.212992 6.059383 5.432790 5.432790 9 H 4.675157 6.059383 6.815822 6.335981 6.335981 10 H 4.305503 5.432790 6.335981 5.718615 5.433769 11 H 4.305503 5.432790 6.335981 5.433769 5.718615 12 H 2.694192 4.142999 4.733844 4.396359 4.741280 13 H 2.694192 4.142999 4.733844 4.741280 4.396359 14 C 2.456921 2.938119 3.999264 2.952866 2.952866 15 H 2.670845 2.533989 3.618534 2.372488 2.372488 16 H 3.442457 4.015401 5.077332 3.967613 3.967613 17 H 1.090058 2.162980 2.466633 3.076520 2.512611 18 H 1.090058 2.162980 2.466633 2.512611 3.076520 6 7 8 9 10 6 N 0.000000 7 C 1.512401 0.000000 8 C 2.607622 1.534433 0.000000 9 H 3.503668 2.140714 1.088715 0.000000 10 H 2.910217 2.183045 1.090416 1.763250 0.000000 11 H 2.910217 2.183045 1.090416 1.763250 1.782333 12 H 2.084559 1.090058 2.162980 2.466633 3.076520 13 H 2.084559 1.090058 2.162980 2.466633 2.512611 14 C 1.279376 2.456921 2.938119 3.999264 2.952866 15 H 2.047698 3.442457 4.015401 5.077332 3.967613 16 H 2.047698 2.670845 2.533989 3.618534 2.372488 17 H 2.084559 2.694192 4.142999 4.733844 4.396359 18 H 2.084559 2.694192 4.142999 4.733844 4.741280 11 12 13 14 15 11 H 0.000000 12 H 2.512611 0.000000 13 H 3.076520 1.768335 0.000000 14 C 2.952866 3.117061 3.117061 0.000000 15 H 3.967613 4.011336 4.011336 1.078260 0.000000 16 H 2.372488 3.410715 3.410715 1.078260 1.861185 17 H 4.741280 2.977215 2.395162 3.117061 3.410715 18 H 4.396359 2.395162 2.977215 3.117061 3.410715 16 17 18 16 H 0.000000 17 H 4.011336 0.000000 18 H 4.011336 1.768335 0.000000 Stoichiometry C5H12N(1+) Framework group C2V[C2(NC),SGV(C4H4),X(H8)] Deg. of freedom 15 Full point group C2V NOp 4 Omega: Change in point group or standard orientation. Old FWG=C02V [C2(C1N1),SGV(C4H4),X(H8)] New FWG=C02V [C2(N1C1),SGV(C4H4),X(H8)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.267230 0.727610 2 6 0 0.000000 2.606496 -0.021291 3 1 0 0.000000 3.407911 0.715618 4 1 0 0.891166 2.716885 -0.639873 5 1 0 -0.891166 2.716885 -0.639873 6 7 0 0.000000 0.000000 -0.097910 7 6 0 0.000000 -1.267230 0.727610 8 6 0 0.000000 -2.606496 -0.021291 9 1 0 0.000000 -3.407911 0.715618 10 1 0 -0.891166 -2.716885 -0.639873 11 1 0 0.891166 -2.716885 -0.639873 12 1 0 0.884167 -1.197581 1.361347 13 1 0 -0.884167 -1.197581 1.361347 14 6 0 0.000000 0.000000 -1.377287 15 1 0 0.000000 0.930593 -1.921935 16 1 0 0.000000 -0.930593 -1.921935 17 1 0 -0.884167 1.197581 1.361347 18 1 0 0.884167 1.197581 1.361347 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4846443 1.8812549 1.6018496 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A1 symmetry. There are 34 symmetry adapted cartesian basis functions of A2 symmetry. There are 42 symmetry adapted cartesian basis functions of B1 symmetry. There are 76 symmetry adapted cartesian basis functions of B2 symmetry. There are 86 symmetry adapted basis functions of A1 symmetry. There are 34 symmetry adapted basis functions of A2 symmetry. There are 42 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.4012554281 Hartrees. NAtoms= 18 NActive= 18 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 2.33D-05 NBF= 86 34 42 72 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 86 34 42 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199227/Gau-1654688.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) Virtual (B1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -252.333414628 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0052 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 0.000604710 -0.000000000 0.005211280 2 6 -0.012182211 0.000000000 -0.008963069 3 1 0.000630883 0.000000000 -0.001243826 4 1 0.000761042 0.000349605 0.001558298 5 1 0.000761042 -0.000349605 0.001558298 6 7 -0.005220219 -0.000000000 0.004463025 7 6 -0.005053939 0.000000000 -0.001407412 8 6 0.006960494 -0.000000000 0.013427375 9 1 0.001326773 -0.000000000 -0.000429871 10 1 -0.001421059 -0.000349605 -0.000994016 11 1 -0.001421059 0.000349605 -0.000994016 12 1 0.002563990 -0.000301267 0.000675046 13 1 0.002563991 0.000301267 0.000675046 14 6 0.009882877 0.000000000 -0.008449363 15 1 0.001915241 -0.000000000 0.002463632 16 1 -0.002135977 0.000000000 -0.002274914 17 1 -0.000268289 0.000301267 -0.002637756 18 1 -0.000268289 -0.000301267 -0.002637756 ------------------------------------------------------------------- Cartesian Forces: Max 0.013427375 RMS 0.003832441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012712011 RMS 0.003598881 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.11D-02 DEPred=-1.75D-02 R= 6.31D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 5.0454D-01 1.0293D+00 Trust test= 6.31D-01 RLast= 3.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.01052 Eigenvalues --- 0.03120 0.03120 0.03493 0.03493 0.05073 Eigenvalues --- 0.05143 0.05323 0.05395 0.05776 0.05776 Eigenvalues --- 0.09643 0.10094 0.13252 0.13252 0.15681 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16050 0.22104 0.24139 0.25000 Eigenvalues --- 0.26142 0.28519 0.29359 0.30367 0.33939 Eigenvalues --- 0.34799 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.40431 0.68540 RFO step: Lambda=-2.89421158D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.11135. Iteration 1 RMS(Cart)= 0.03642157 RMS(Int)= 0.00039845 Iteration 2 RMS(Cart)= 0.00039438 RMS(Int)= 0.00027618 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00027618 ClnCor: largest displacement from symmetrization is 1.97D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89966 -0.00892 0.00117 -0.02971 -0.02854 2.87112 R2 2.85802 -0.01158 0.00160 -0.03658 -0.03498 2.82304 R3 2.05991 0.00077 -0.00001 0.00197 0.00196 2.06187 R4 2.05991 0.00077 -0.00001 0.00197 0.00196 2.06187 R5 2.05737 0.00048 0.00027 0.00067 0.00094 2.05831 R6 2.06059 0.00070 -0.00009 0.00194 0.00186 2.06244 R7 2.06059 0.00070 -0.00009 0.00194 0.00186 2.06244 R8 2.85802 -0.01158 0.00160 -0.03658 -0.03498 2.82304 R9 2.41767 -0.01271 0.00266 -0.02156 -0.01890 2.39877 R10 2.89966 -0.00892 0.00117 -0.02971 -0.02854 2.87112 R11 2.05991 0.00077 -0.00001 0.00197 0.00196 2.06187 R12 2.05991 0.00077 -0.00001 0.00197 0.00196 2.06187 R13 2.05737 0.00048 0.00027 0.00067 0.00094 2.05831 R14 2.06059 0.00070 -0.00009 0.00194 0.00186 2.06244 R15 2.06059 0.00070 -0.00009 0.00194 0.00186 2.06244 R16 2.03762 0.00276 0.00247 0.00205 0.00452 2.04214 R17 2.03762 0.00276 0.00247 0.00205 0.00452 2.04214 A1 2.05434 -0.01113 -0.01600 -0.01614 -0.03193 2.02241 A2 1.91720 0.00457 -0.00073 0.02486 0.02363 1.94083 A3 1.91720 0.00457 -0.00073 0.02486 0.02363 1.94083 A4 1.83776 0.00232 0.00811 -0.01429 -0.00557 1.83218 A5 1.83776 0.00232 0.00811 -0.01429 -0.00557 1.83218 A6 1.89213 -0.00259 0.00206 -0.00776 -0.00575 1.88638 A7 1.88823 -0.00287 0.00249 -0.02440 -0.02182 1.86641 A8 1.94468 0.00225 -0.00379 0.02143 0.01754 1.96222 A9 1.94468 0.00225 -0.00379 0.02143 0.01754 1.96222 A10 1.88542 -0.00017 0.00281 -0.01019 -0.00731 1.87811 A11 1.88542 -0.00017 0.00281 -0.01019 -0.00731 1.87811 A12 1.91332 -0.00145 -0.00030 -0.00041 -0.00094 1.91238 A13 1.98682 0.00109 0.01198 -0.01953 -0.00755 1.97928 A14 2.14818 -0.00055 -0.00599 0.00976 0.00377 2.15195 A15 2.14818 -0.00055 -0.00599 0.00976 0.00377 2.15195 A16 2.05434 -0.01113 -0.01600 -0.01614 -0.03193 2.02241 A17 1.83776 0.00232 0.00811 -0.01429 -0.00557 1.83218 A18 1.83776 0.00232 0.00811 -0.01429 -0.00557 1.83218 A19 1.91720 0.00457 -0.00073 0.02486 0.02363 1.94083 A20 1.91720 0.00457 -0.00073 0.02486 0.02363 1.94083 A21 1.89213 -0.00259 0.00206 -0.00776 -0.00575 1.88638 A22 1.88823 -0.00287 0.00249 -0.02440 -0.02182 1.86641 A23 1.94468 0.00225 -0.00379 0.02143 0.01754 1.96222 A24 1.94468 0.00225 -0.00379 0.02143 0.01754 1.96222 A25 1.88542 -0.00017 0.00281 -0.01019 -0.00731 1.87811 A26 1.88542 -0.00017 0.00281 -0.01019 -0.00731 1.87811 A27 1.91332 -0.00145 -0.00030 -0.00041 -0.00094 1.91238 A28 2.10031 -0.00098 -0.00066 -0.00412 -0.00478 2.09554 A29 2.10031 -0.00098 -0.00066 -0.00412 -0.00478 2.09554 A30 2.08256 0.00197 0.00132 0.00824 0.00955 2.09211 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07150 -0.00068 0.00271 -0.01515 -0.01252 -1.08403 D3 1.07150 0.00068 -0.00271 0.01515 0.01252 1.08403 D4 1.03988 0.00122 0.00081 0.01052 0.01168 1.05156 D5 3.10997 0.00054 0.00352 -0.00463 -0.00084 3.10913 D6 -1.03021 0.00190 -0.00189 0.02567 0.02420 -1.00601 D7 -1.03988 -0.00122 -0.00081 -0.01052 -0.01168 -1.05156 D8 1.03021 -0.00190 0.00189 -0.02567 -0.02420 1.00601 D9 -3.10997 -0.00054 -0.00352 0.00463 0.00084 -3.10913 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.99896 0.00046 -0.00537 0.01042 0.00554 -0.99342 D13 2.14264 0.00046 -0.00537 0.01042 0.00554 2.14817 D14 0.99896 -0.00046 0.00537 -0.01042 -0.00554 0.99342 D15 -2.14264 -0.00046 0.00537 -0.01042 -0.00554 -2.14817 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.99896 0.00046 -0.00537 0.01042 0.00554 -0.99342 D18 0.99896 -0.00046 0.00537 -0.01042 -0.00554 0.99342 D19 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D20 2.14264 0.00046 -0.00537 0.01042 0.00554 2.14817 D21 -2.14264 -0.00046 0.00537 -0.01042 -0.00554 -2.14817 D22 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -1.07150 -0.00068 0.00271 -0.01515 -0.01252 -1.08403 D28 1.07150 0.00068 -0.00271 0.01515 0.01252 1.08403 D29 1.03988 0.00122 0.00081 0.01052 0.01168 1.05156 D30 3.10997 0.00054 0.00352 -0.00463 -0.00084 3.10913 D31 -1.03021 0.00190 -0.00189 0.02567 0.02420 -1.00601 D32 -1.03988 -0.00122 -0.00081 -0.01052 -0.01168 -1.05156 D33 1.03021 -0.00190 0.00189 -0.02567 -0.02420 1.00601 D34 -3.10997 -0.00054 -0.00352 0.00463 0.00084 -3.10913 Item Value Threshold Converged? Maximum Force 0.012712 0.000450 NO RMS Force 0.003599 0.000300 NO Maximum Displacement 0.100454 0.001800 NO RMS Displacement 0.036607 0.001200 NO Predicted change in Energy=-1.715097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130762 0.000000 0.022692 2 6 0 0.125287 -0.000000 1.520291 3 1 0 1.205825 -0.000000 1.657468 4 1 0 -0.269710 0.891674 2.010237 5 1 0 -0.269710 -0.891674 2.010237 6 7 0 -1.565529 0.000000 -0.393421 7 6 0 -1.753561 0.000000 -1.875429 8 6 0 -3.193155 0.000000 -2.361156 9 1 0 -3.160704 0.000000 -3.449883 10 1 0 -3.738545 -0.891674 -2.047119 11 1 0 -3.738545 0.891674 -2.047119 12 1 0 -1.218304 0.883171 -2.227564 13 1 0 -1.218304 -0.883171 -2.227564 14 6 0 -2.530354 0.000000 0.431457 15 1 0 -2.334101 -0.000000 1.494140 16 1 0 -3.549615 0.000000 0.072403 17 1 0 0.300293 -0.883171 -0.451322 18 1 0 0.300293 0.883171 -0.451321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519329 0.000000 3 H 2.111624 1.089211 0.000000 4 H 2.182824 1.091399 1.759753 0.000000 5 H 2.182824 1.091399 1.759753 1.783348 0.000000 6 N 1.493889 2.553654 3.447687 2.872594 2.872594 7 C 2.497267 3.880848 4.608614 4.253857 4.253857 8 C 3.880848 5.106631 5.958218 5.333919 5.333919 9 H 4.608614 5.958218 6.719495 6.242262 6.242262 10 H 4.253857 5.333919 6.242262 5.628080 5.338066 11 H 4.253857 5.333919 6.242262 5.338066 5.628080 12 H 2.650734 4.078191 4.663675 4.342678 4.691360 13 H 2.650734 4.078191 4.663675 4.691360 4.342678 14 C 2.434159 2.870190 3.932193 2.897955 2.897955 15 H 2.649502 2.459527 3.543692 2.307195 2.307195 16 H 3.419214 3.949846 5.012648 3.912552 3.912552 17 H 1.091096 2.167458 2.459059 3.087758 2.526706 18 H 1.091096 2.167458 2.459059 2.526706 3.087758 6 7 8 9 10 6 N 0.000000 7 C 1.493889 0.000000 8 C 2.553654 1.519329 0.000000 9 H 3.447687 2.111624 1.089211 0.000000 10 H 2.872594 2.182824 1.091399 1.759753 0.000000 11 H 2.872594 2.182824 1.091399 1.759753 1.783348 12 H 2.065100 1.091096 2.167458 2.459059 3.087758 13 H 2.065100 1.091096 2.167458 2.459059 2.526706 14 C 1.269374 2.434159 2.870190 3.932193 2.897955 15 H 2.038035 3.419214 3.949846 5.012648 3.912552 16 H 2.038035 2.649502 2.459527 3.543692 2.307195 17 H 2.065100 2.650734 4.078191 4.663675 4.342678 18 H 2.065100 2.650734 4.078191 4.663675 4.691360 11 12 13 14 15 11 H 0.000000 12 H 2.526706 0.000000 13 H 3.087758 1.766343 0.000000 14 C 2.897955 3.093842 3.093842 0.000000 15 H 3.912552 3.984479 3.984479 1.080653 0.000000 16 H 2.307195 3.391879 3.391879 1.080653 1.870511 17 H 4.691360 2.929359 2.336916 3.093842 3.391879 18 H 4.342678 2.336916 2.929359 3.093842 3.391879 16 17 18 16 H 0.000000 17 H 3.984479 0.000000 18 H 3.984479 1.766343 0.000000 Stoichiometry C5H12N(1+) Framework group C2V[C2(NC),SGV(C4H4),X(H8)] Deg. of freedom 15 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.248633 0.735132 2 6 0 0.000000 2.553316 -0.043435 3 1 0 0.000000 3.359747 0.688719 4 1 0 0.891674 2.669033 -0.662045 5 1 0 -0.891674 2.669033 -0.662045 6 7 0 0.000000 -0.000000 -0.085002 7 6 0 0.000000 -1.248633 0.735132 8 6 0 0.000000 -2.553316 -0.043435 9 1 0 0.000000 -3.359747 0.688719 10 1 0 -0.891674 -2.669033 -0.662045 11 1 0 0.891674 -2.669033 -0.662045 12 1 0 0.883171 -1.168458 1.370797 13 1 0 -0.883171 -1.168458 1.370797 14 6 0 0.000000 -0.000000 -1.354376 15 1 0 0.000000 0.935255 -1.895772 16 1 0 0.000000 -0.935255 -1.895772 17 1 0 -0.883171 1.168458 1.370797 18 1 0 0.883171 1.168458 1.370797 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5630715 1.9514877 1.6554043 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A1 symmetry. There are 34 symmetry adapted cartesian basis functions of A2 symmetry. There are 42 symmetry adapted cartesian basis functions of B1 symmetry. There are 76 symmetry adapted cartesian basis functions of B2 symmetry. There are 86 symmetry adapted basis functions of A1 symmetry. There are 34 symmetry adapted basis functions of A2 symmetry. There are 42 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.0951149754 Hartrees. NAtoms= 18 NActive= 18 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 2.18D-05 NBF= 86 34 42 72 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 86 34 42 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199227/Gau-1654688.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -252.335067227 A.U. after 9 cycles NFock= 9 Conv=0.19D-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 -0.001256961 -0.000000000 0.003624996 2 6 -0.001466328 0.000000000 -0.003340644 3 1 0.000698915 -0.000000000 0.001326977 4 1 0.000401661 0.000099824 0.000059527 5 1 0.000401661 -0.000099824 0.000059527 6 7 0.000723984 0.000000000 -0.000618970 7 6 -0.003776319 0.000000000 0.000678206 8 6 0.003072110 -0.000000000 0.001967781 9 1 -0.001202207 0.000000000 -0.000896688 10 1 0.000003631 -0.000099824 -0.000406032 11 1 0.000003631 0.000099824 -0.000406032 12 1 0.000623914 -0.000382291 -0.001181418 13 1 0.000623914 0.000382291 -0.001181418 14 6 -0.001049340 -0.000000000 0.000897133 15 1 0.000216286 -0.000000000 0.000587393 16 1 -0.000546633 0.000000000 -0.000304963 17 1 0.001264040 0.000382291 -0.000432689 18 1 0.001264040 -0.000382291 -0.000432689 ------------------------------------------------------------------- Cartesian Forces: Max 0.003776319 RMS 0.001159348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002369721 RMS 0.000739670 Search for a local minimum. Step number 3 out of a maximum of 91 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= -1.65D-03 DEPred=-1.72D-03 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7171D-01 Trust test= 9.64D-01 RLast= 1.24D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.01059 Eigenvalues --- 0.03120 0.03120 0.03653 0.03653 0.04989 Eigenvalues --- 0.05120 0.05133 0.05342 0.05858 0.05858 Eigenvalues --- 0.09909 0.10305 0.13077 0.13077 0.15450 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16029 0.16906 0.22041 0.24728 0.25000 Eigenvalues --- 0.26227 0.28519 0.30367 0.30504 0.33428 Eigenvalues --- 0.34781 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35039 0.36200 0.69944 RFO step: Lambda=-2.11715201D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01767. Iteration 1 RMS(Cart)= 0.00939769 RMS(Int)= 0.00004615 Iteration 2 RMS(Cart)= 0.00004999 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000329 ClnCor: largest displacement from symmetrization is 2.34D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87112 -0.00186 0.00050 -0.00787 -0.00737 2.86375 R2 2.82304 0.00150 0.00062 0.00256 0.00318 2.82622 R3 2.06187 0.00038 -0.00003 0.00114 0.00110 2.06297 R4 2.06187 0.00038 -0.00003 0.00114 0.00110 2.06297 R5 2.05831 0.00086 -0.00002 0.00237 0.00235 2.06066 R6 2.06244 -0.00004 -0.00003 0.00001 -0.00002 2.06242 R7 2.06244 -0.00004 -0.00003 0.00001 -0.00002 2.06242 R8 2.82304 0.00150 0.00062 0.00256 0.00318 2.82622 R9 2.39877 0.00182 0.00033 0.00127 0.00161 2.40038 R10 2.87112 -0.00186 0.00050 -0.00787 -0.00737 2.86375 R11 2.06187 0.00038 -0.00003 0.00114 0.00110 2.06297 R12 2.06187 0.00038 -0.00003 0.00114 0.00110 2.06297 R13 2.05831 0.00086 -0.00002 0.00237 0.00235 2.06066 R14 2.06244 -0.00004 -0.00003 0.00001 -0.00002 2.06242 R15 2.06244 -0.00004 -0.00003 0.00001 -0.00002 2.06242 R16 2.04214 0.00062 -0.00008 0.00176 0.00168 2.04382 R17 2.04214 0.00062 -0.00008 0.00176 0.00168 2.04382 A1 2.02241 -0.00130 0.00056 -0.00339 -0.00283 2.01958 A2 1.94083 0.00017 -0.00042 0.00096 0.00055 1.94138 A3 1.94083 0.00017 -0.00042 0.00096 0.00055 1.94138 A4 1.83218 0.00091 0.00010 0.00680 0.00690 1.83908 A5 1.83218 0.00091 0.00010 0.00680 0.00690 1.83908 A6 1.88638 -0.00079 0.00010 -0.01257 -0.01247 1.87391 A7 1.86641 0.00166 0.00039 0.00784 0.00821 1.87462 A8 1.96222 -0.00004 -0.00031 0.00143 0.00112 1.96334 A9 1.96222 -0.00004 -0.00031 0.00143 0.00112 1.96334 A10 1.87811 -0.00084 0.00013 -0.00612 -0.00600 1.87211 A11 1.87811 -0.00084 0.00013 -0.00612 -0.00600 1.87211 A12 1.91238 0.00005 0.00002 0.00093 0.00095 1.91333 A13 1.97928 0.00237 0.00013 0.00752 0.00766 1.98693 A14 2.15195 -0.00118 -0.00007 -0.00376 -0.00383 2.14813 A15 2.15195 -0.00118 -0.00007 -0.00376 -0.00383 2.14813 A16 2.02241 -0.00130 0.00056 -0.00339 -0.00283 2.01958 A17 1.83218 0.00091 0.00010 0.00680 0.00690 1.83908 A18 1.83218 0.00091 0.00010 0.00680 0.00690 1.83908 A19 1.94083 0.00017 -0.00042 0.00096 0.00055 1.94138 A20 1.94083 0.00017 -0.00042 0.00096 0.00055 1.94138 A21 1.88638 -0.00079 0.00010 -0.01257 -0.01247 1.87391 A22 1.86641 0.00166 0.00039 0.00784 0.00821 1.87462 A23 1.96222 -0.00004 -0.00031 0.00143 0.00112 1.96334 A24 1.96222 -0.00004 -0.00031 0.00143 0.00112 1.96334 A25 1.87811 -0.00084 0.00013 -0.00612 -0.00600 1.87211 A26 1.87811 -0.00084 0.00013 -0.00612 -0.00600 1.87211 A27 1.91238 0.00005 0.00002 0.00093 0.00095 1.91333 A28 2.09554 -0.00007 0.00008 -0.00063 -0.00054 2.09500 A29 2.09554 -0.00007 0.00008 -0.00063 -0.00054 2.09500 A30 2.09211 0.00014 -0.00017 0.00125 0.00108 2.09319 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D2 -1.08403 -0.00000 0.00022 -0.00173 -0.00151 -1.08554 D3 1.08403 0.00000 -0.00022 0.00173 0.00151 1.08554 D4 1.05156 -0.00039 -0.00021 -0.00732 -0.00753 1.04403 D5 3.10913 -0.00040 0.00001 -0.00906 -0.00904 3.10009 D6 -1.00601 -0.00039 -0.00043 -0.00559 -0.00602 -1.01203 D7 -1.05156 0.00039 0.00021 0.00732 0.00753 -1.04403 D8 1.00601 0.00039 0.00043 0.00559 0.00602 1.01203 D9 -3.10913 0.00040 -0.00001 0.00906 0.00904 -3.10009 D10 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D12 -0.99342 0.00007 -0.00010 0.00420 0.00410 -0.98932 D13 2.14817 0.00007 -0.00010 0.00420 0.00410 2.15228 D14 0.99342 -0.00007 0.00010 -0.00420 -0.00410 0.98932 D15 -2.14817 -0.00007 0.00010 -0.00420 -0.00410 -2.15228 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D17 -0.99342 0.00007 -0.00010 0.00420 0.00410 -0.98932 D18 0.99342 -0.00007 0.00010 -0.00420 -0.00410 0.98932 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.14817 0.00007 -0.00010 0.00420 0.00410 2.15228 D21 -2.14817 -0.00007 0.00010 -0.00420 -0.00410 -2.15228 D22 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D27 -1.08403 -0.00000 0.00022 -0.00173 -0.00151 -1.08554 D28 1.08403 0.00000 -0.00022 0.00173 0.00151 1.08554 D29 1.05156 -0.00039 -0.00021 -0.00732 -0.00753 1.04403 D30 3.10913 -0.00040 0.00001 -0.00906 -0.00904 3.10009 D31 -1.00601 -0.00039 -0.00043 -0.00559 -0.00602 -1.01203 D32 -1.05156 0.00039 0.00021 0.00732 0.00753 -1.04403 D33 1.00601 0.00039 0.00043 0.00559 0.00602 1.01203 D34 -3.10913 0.00040 -0.00001 0.00906 0.00904 -3.10009 Item Value Threshold Converged? Maximum Force 0.002370 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.032341 0.001800 NO RMS Displacement 0.009407 0.001200 NO Predicted change in Energy=-1.066196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126307 0.000000 0.024855 2 6 0 0.119137 -0.000000 1.520276 3 1 0 1.198750 -0.000000 1.673679 4 1 0 -0.277379 0.891962 2.008440 5 1 0 -0.277379 -0.891962 2.008440 6 7 0 -1.561082 0.000000 -0.397223 7 6 0 -1.755005 0.000000 -1.880167 8 6 0 -3.194096 0.000000 -2.355079 9 1 0 -3.177818 0.000000 -3.445414 10 1 0 -3.737962 -0.891962 -2.039264 11 1 0 -3.737962 0.891962 -2.039263 12 1 0 -1.219242 0.879629 -2.242071 13 1 0 -1.219242 -0.879629 -2.242071 14 6 0 -2.526553 0.000000 0.428207 15 1 0 -2.329563 -0.000000 1.491658 16 1 0 -3.546457 0.000000 0.068306 17 1 0 0.314479 -0.879629 -0.448140 18 1 0 0.314479 0.879629 -0.448140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515429 0.000000 3 H 2.115277 1.090456 0.000000 4 H 2.180144 1.091387 1.756877 0.000000 5 H 2.180144 1.091387 1.756877 1.783924 0.000000 6 N 1.495570 2.549497 3.450406 2.868920 2.868920 7 C 2.506345 3.882708 4.621091 4.254437 4.254437 8 C 3.882708 5.098616 5.960536 5.323827 5.323827 9 H 4.621091 5.960536 6.734943 6.241207 6.241207 10 H 4.254437 5.323827 6.241207 5.616219 5.325367 11 H 4.254437 5.323827 6.241207 5.325367 5.616219 12 H 2.665935 4.089042 4.685460 4.353631 4.700264 13 H 2.665935 4.089042 4.685460 4.700264 4.353631 14 C 2.433901 2.862218 3.927987 2.889899 2.889899 15 H 2.646856 2.448868 3.533005 2.296545 2.296545 16 H 3.420426 3.942689 5.009412 3.904688 3.904688 17 H 1.091679 2.164848 2.461260 3.086036 2.526902 18 H 1.091679 2.164848 2.461260 2.526902 3.086036 6 7 8 9 10 6 N 0.000000 7 C 1.495570 0.000000 8 C 2.549497 1.515429 0.000000 9 H 3.450406 2.115277 1.090456 0.000000 10 H 2.868920 2.180144 1.091387 1.756877 0.000000 11 H 2.868920 2.180144 1.091387 1.756877 1.783924 12 H 2.072213 1.091679 2.164848 2.461260 3.086036 13 H 2.072213 1.091679 2.164848 2.461260 2.526902 14 C 1.270224 2.433901 2.862218 3.927987 2.889899 15 H 2.039224 3.420426 3.942689 5.009412 3.904688 16 H 2.039224 2.646856 2.448868 3.533005 2.296545 17 H 2.072213 2.665935 4.089042 4.685460 4.353631 18 H 2.072213 2.665935 4.089042 4.685460 4.700264 11 12 13 14 15 11 H 0.000000 12 H 2.526902 0.000000 13 H 3.086036 1.759258 0.000000 14 C 2.889899 3.100515 3.100515 0.000000 15 H 3.904688 3.993406 3.993406 1.081542 0.000000 16 H 2.296545 3.395221 3.395221 1.081542 1.872634 17 H 4.700264 2.943718 2.360188 3.100515 3.395221 18 H 4.353631 2.360188 2.943718 3.100515 3.395221 16 17 18 16 H 0.000000 17 H 3.993406 0.000000 18 H 3.993406 1.759258 0.000000 Stoichiometry C5H12N(1+) Framework group C2V[C2(NC),SGV(C4H4),X(H8)] Deg. of freedom 15 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.253173 0.736434 2 6 0 0.000000 2.549308 -0.048778 3 1 0 0.000000 3.367471 0.672127 4 1 0 0.891962 2.662684 -0.667386 5 1 0 -0.891962 2.662684 -0.667386 6 7 0 0.000000 0.000000 -0.079830 7 6 0 0.000000 -1.253173 0.736434 8 6 0 0.000000 -2.549308 -0.048778 9 1 0 0.000000 -3.367471 0.672127 10 1 0 -0.891962 -2.662684 -0.667386 11 1 0 0.891962 -2.662684 -0.667386 12 1 0 0.879629 -1.180094 1.378833 13 1 0 -0.879629 -1.180094 1.378833 14 6 0 0.000000 0.000000 -1.350055 15 1 0 0.000000 0.936317 -1.891389 16 1 0 0.000000 -0.936317 -1.891389 17 1 0 -0.879629 1.180094 1.378833 18 1 0 0.879629 1.180094 1.378833 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5744955 1.9526858 1.6564424 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A1 symmetry. There are 34 symmetry adapted cartesian basis functions of A2 symmetry. There are 42 symmetry adapted cartesian basis functions of B1 symmetry. There are 76 symmetry adapted cartesian basis functions of B2 symmetry. There are 86 symmetry adapted basis functions of A1 symmetry. There are 34 symmetry adapted basis functions of A2 symmetry. There are 42 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.1083764347 Hartrees. NAtoms= 18 NActive= 18 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 2.16D-05 NBF= 86 34 42 72 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 86 34 42 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199227/Gau-1654688.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (B1) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -252.335187128 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 -0.000327019 -0.000000000 0.000995554 2 6 -0.000052425 0.000000000 -0.000743945 3 1 0.000085549 -0.000000000 0.000392683 4 1 0.000049248 0.000053379 0.000083435 5 1 0.000049248 -0.000053379 0.000083435 6 7 0.001160132 0.000000000 -0.000991854 7 6 -0.001034285 0.000000000 0.000168293 8 6 0.000726754 -0.000000000 0.000167428 9 1 -0.000374612 0.000000000 -0.000145549 10 1 -0.000074766 -0.000053379 -0.000061619 11 1 -0.000074766 0.000053379 -0.000061619 12 1 0.000251675 0.000039780 -0.000006285 13 1 0.000251675 -0.000039780 -0.000006285 14 6 -0.000806197 -0.000000000 0.000689258 15 1 -0.000017457 0.000000000 -0.000100522 16 1 0.000096587 -0.000000000 0.000032870 17 1 0.000045330 -0.000039780 -0.000247639 18 1 0.000045330 0.000039780 -0.000247639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160132 RMS 0.000370583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000956568 RMS 0.000174726 Search for a local minimum. Step number 4 out of a maximum of 91 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= -1.20D-04 DEPred=-1.07D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-02 DXNew= 8.4853D-01 1.3039D-01 Trust test= 1.12D+00 RLast= 4.35D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.01052 Eigenvalues --- 0.03120 0.03120 0.03639 0.03639 0.04996 Eigenvalues --- 0.05093 0.05096 0.05308 0.05812 0.05812 Eigenvalues --- 0.09894 0.10103 0.13080 0.13080 0.14371 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16026 0.16400 0.22011 0.24460 0.25000 Eigenvalues --- 0.26308 0.28519 0.30367 0.30407 0.33460 Eigenvalues --- 0.34578 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35094 0.36697 0.69490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.30693594D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15002 -0.15002 Iteration 1 RMS(Cart)= 0.00204040 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 ClnCor: largest displacement from symmetrization is 4.27D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86375 -0.00016 -0.00111 -0.00015 -0.00125 2.86249 R2 2.82622 -0.00001 0.00048 -0.00078 -0.00031 2.82591 R3 2.06297 0.00016 0.00017 0.00042 0.00058 2.06356 R4 2.06297 0.00016 0.00017 0.00042 0.00058 2.06356 R5 2.06066 0.00014 0.00035 0.00021 0.00056 2.06123 R6 2.06242 0.00006 -0.00000 0.00023 0.00023 2.06265 R7 2.06242 0.00006 -0.00000 0.00023 0.00023 2.06265 R8 2.82622 -0.00001 0.00048 -0.00078 -0.00031 2.82591 R9 2.40038 0.00096 0.00024 0.00118 0.00142 2.40180 R10 2.86375 -0.00016 -0.00111 -0.00015 -0.00125 2.86249 R11 2.06297 0.00016 0.00017 0.00042 0.00058 2.06356 R12 2.06297 0.00016 0.00017 0.00042 0.00058 2.06356 R13 2.06066 0.00014 0.00035 0.00021 0.00056 2.06123 R14 2.06242 0.00006 -0.00000 0.00023 0.00023 2.06265 R15 2.06242 0.00006 -0.00000 0.00023 0.00023 2.06265 R16 2.04382 -0.00010 0.00025 -0.00049 -0.00024 2.04358 R17 2.04382 -0.00010 0.00025 -0.00049 -0.00024 2.04358 A1 2.01958 0.00003 -0.00042 0.00051 0.00009 2.01967 A2 1.94138 0.00012 0.00008 0.00159 0.00167 1.94305 A3 1.94138 0.00012 0.00008 0.00159 0.00167 1.94305 A4 1.83908 -0.00009 0.00103 -0.00180 -0.00076 1.83832 A5 1.83908 -0.00009 0.00103 -0.00180 -0.00076 1.83832 A6 1.87391 -0.00011 -0.00187 -0.00047 -0.00234 1.87157 A7 1.87462 0.00052 0.00123 0.00274 0.00397 1.87859 A8 1.96334 0.00001 0.00017 0.00004 0.00020 1.96354 A9 1.96334 0.00001 0.00017 0.00004 0.00020 1.96354 A10 1.87211 -0.00025 -0.00090 -0.00104 -0.00195 1.87017 A11 1.87211 -0.00025 -0.00090 -0.00104 -0.00195 1.87017 A12 1.91333 -0.00004 0.00014 -0.00076 -0.00062 1.91271 A13 1.98693 0.00047 0.00115 0.00115 0.00230 1.98923 A14 2.14813 -0.00024 -0.00057 -0.00057 -0.00115 2.14698 A15 2.14813 -0.00024 -0.00057 -0.00057 -0.00115 2.14698 A16 2.01958 0.00003 -0.00042 0.00051 0.00009 2.01967 A17 1.83908 -0.00009 0.00103 -0.00180 -0.00076 1.83832 A18 1.83908 -0.00009 0.00103 -0.00180 -0.00076 1.83832 A19 1.94138 0.00012 0.00008 0.00159 0.00167 1.94305 A20 1.94138 0.00012 0.00008 0.00159 0.00167 1.94305 A21 1.87391 -0.00011 -0.00187 -0.00047 -0.00234 1.87157 A22 1.87462 0.00052 0.00123 0.00274 0.00397 1.87859 A23 1.96334 0.00001 0.00017 0.00004 0.00020 1.96354 A24 1.96334 0.00001 0.00017 0.00004 0.00020 1.96354 A25 1.87211 -0.00025 -0.00090 -0.00104 -0.00195 1.87017 A26 1.87211 -0.00025 -0.00090 -0.00104 -0.00195 1.87017 A27 1.91333 -0.00004 0.00014 -0.00076 -0.00062 1.91271 A28 2.09500 -0.00000 -0.00008 0.00001 -0.00007 2.09492 A29 2.09500 -0.00000 -0.00008 0.00001 -0.00007 2.09492 A30 2.09319 0.00000 0.00016 -0.00002 0.00014 2.09334 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.08554 0.00002 -0.00023 0.00048 0.00025 -1.08528 D3 1.08554 -0.00002 0.00023 -0.00048 -0.00025 1.08528 D4 1.04403 0.00001 -0.00113 0.00077 -0.00036 1.04367 D5 3.10009 0.00003 -0.00136 0.00125 -0.00011 3.09998 D6 -1.01203 -0.00001 -0.00090 0.00029 -0.00061 -1.01264 D7 -1.04403 -0.00001 0.00113 -0.00077 0.00036 -1.04367 D8 1.01203 0.00001 0.00090 -0.00029 0.00061 1.01264 D9 -3.10009 -0.00003 0.00136 -0.00125 0.00011 -3.09998 D10 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D12 -0.98932 0.00010 0.00062 0.00101 0.00163 -0.98769 D13 2.15228 0.00010 0.00062 0.00101 0.00163 2.15390 D14 0.98932 -0.00010 -0.00062 -0.00101 -0.00163 0.98769 D15 -2.15228 -0.00010 -0.00062 -0.00101 -0.00163 -2.15390 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.98932 0.00010 0.00062 0.00101 0.00163 -0.98769 D18 0.98932 -0.00010 -0.00062 -0.00101 -0.00163 0.98769 D19 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D20 2.15228 0.00010 0.00062 0.00101 0.00163 2.15390 D21 -2.15228 -0.00010 -0.00062 -0.00101 -0.00163 -2.15390 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -1.08554 0.00002 -0.00023 0.00048 0.00025 -1.08528 D28 1.08554 -0.00002 0.00023 -0.00048 -0.00025 1.08528 D29 1.04403 0.00001 -0.00113 0.00077 -0.00036 1.04367 D30 3.10009 0.00003 -0.00136 0.00125 -0.00011 3.09998 D31 -1.01203 -0.00001 -0.00090 0.00029 -0.00061 -1.01264 D32 -1.04403 -0.00001 0.00113 -0.00077 0.00036 -1.04367 D33 1.01203 0.00001 0.00090 -0.00029 0.00061 1.01264 D34 -3.10009 -0.00003 0.00136 -0.00125 0.00011 -3.09998 Item Value Threshold Converged? Maximum Force 0.000957 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.010362 0.001800 NO RMS Displacement 0.002041 0.001200 NO Predicted change in Energy=-6.535429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125395 0.000000 0.025128 2 6 0 0.118357 -0.000000 1.520155 3 1 0 1.197478 -0.000000 1.679030 4 1 0 -0.278870 0.891866 2.008185 5 1 0 -0.278870 -0.891866 2.008185 6 7 0 -1.559528 0.000000 -0.398551 7 6 0 -1.755133 0.000000 -1.881110 8 6 0 -3.194098 0.000000 -2.354289 9 1 0 -3.183301 0.000000 -3.444990 10 1 0 -3.737942 -0.891866 -2.037751 11 1 0 -3.737942 0.891866 -2.037751 12 1 0 -1.217992 0.879121 -2.243139 13 1 0 -1.217992 -0.879121 -2.243139 14 6 0 -2.525572 0.000000 0.427368 15 1 0 -2.328529 -0.000000 1.490679 16 1 0 -3.545330 0.000000 0.067436 17 1 0 0.315728 -0.879121 -0.449209 18 1 0 0.315728 0.879121 -0.449209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514767 0.000000 3 H 2.117872 1.090754 0.000000 4 H 2.179792 1.091507 1.755953 0.000000 5 H 2.179792 1.091507 1.755953 1.783733 0.000000 6 N 1.495407 2.548868 3.452162 2.868430 2.868430 7 C 2.507946 3.883113 4.625204 4.254573 4.254573 8 C 3.883113 5.097418 5.962684 5.322138 5.322138 9 H 4.625204 5.962684 6.741424 6.242456 6.242456 10 H 4.254573 5.322138 6.242456 5.613954 5.323042 11 H 4.254573 5.322138 6.242456 5.323042 5.613954 12 H 2.666769 4.089139 4.689430 4.353834 4.700223 13 H 2.666769 4.089139 4.689430 4.700223 4.353834 14 C 2.433649 2.860864 3.927819 2.888265 2.888265 15 H 2.646061 2.447063 3.531034 2.294414 2.294414 16 H 3.420197 3.941192 5.009138 3.902780 3.902780 17 H 1.091989 2.165687 2.465712 3.086864 2.528338 18 H 1.091989 2.165687 2.465712 2.528338 3.086864 6 7 8 9 10 6 N 0.000000 7 C 1.495407 0.000000 8 C 2.548868 1.514767 0.000000 9 H 3.452162 2.117872 1.090754 0.000000 10 H 2.868430 2.179792 1.091507 1.755953 0.000000 11 H 2.868430 2.179792 1.091507 1.755953 1.783733 12 H 2.071715 1.091989 2.165687 2.465712 3.086864 13 H 2.071715 1.091989 2.165687 2.465712 2.528338 14 C 1.270978 2.433649 2.860864 3.927819 2.888265 15 H 2.039743 3.420197 3.941192 5.009138 3.902780 16 H 2.039743 2.646061 2.447063 3.531034 2.294414 17 H 2.071715 2.666769 4.089139 4.689430 4.353834 18 H 2.071715 2.666769 4.089139 4.689430 4.700223 11 12 13 14 15 11 H 0.000000 12 H 2.528338 0.000000 13 H 3.086864 1.758241 0.000000 14 C 2.888265 3.100682 3.100682 0.000000 15 H 3.902780 3.993438 3.993438 1.081414 0.000000 16 H 2.294414 3.395308 3.395308 1.081414 1.872492 17 H 4.700223 2.943110 2.360187 3.100682 3.395308 18 H 4.353834 2.360187 2.943110 3.100682 3.395308 16 17 18 16 H 0.000000 17 H 3.993438 0.000000 18 H 3.993438 1.758241 0.000000 Stoichiometry C5H12N(1+) Framework group C2V[C2(NC),SGV(C4H4),X(H8)] Deg. of freedom 15 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.253973 0.736567 2 6 0 0.000000 2.548709 -0.049675 3 1 0 0.000000 3.370712 0.667301 4 1 0 0.891866 2.661521 -0.668735 5 1 0 -0.891866 2.661521 -0.668735 6 7 0 0.000000 0.000000 -0.078168 7 6 0 0.000000 -1.253973 0.736567 8 6 0 0.000000 -2.548709 -0.049675 9 1 0 0.000000 -3.370712 0.667301 10 1 0 -0.891866 -2.661521 -0.668735 11 1 0 0.891866 -2.661521 -0.668735 12 1 0 0.879121 -1.180093 1.380095 13 1 0 -0.879121 -1.180093 1.380095 14 6 0 0.000000 0.000000 -1.349146 15 1 0 0.000000 0.936246 -1.890349 16 1 0 0.000000 -0.936246 -1.890349 17 1 0 -0.879121 1.180093 1.380095 18 1 0 0.879121 1.180093 1.380095 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5788827 1.9527662 1.6566173 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A1 symmetry. There are 34 symmetry adapted cartesian basis functions of A2 symmetry. There are 42 symmetry adapted cartesian basis functions of B1 symmetry. There are 76 symmetry adapted cartesian basis functions of B2 symmetry. There are 86 symmetry adapted basis functions of A1 symmetry. There are 34 symmetry adapted basis functions of A2 symmetry. There are 42 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.1125787716 Hartrees. NAtoms= 18 NActive= 18 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 2.15D-05 NBF= 86 34 42 72 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 86 34 42 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199227/Gau-1654688.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) 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) = -252.335193531 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 0.000020628 -0.000000000 0.000061225 2 6 0.000096588 0.000000000 -0.000061359 3 1 -0.000049609 0.000000000 -0.000024641 4 1 -0.000020423 0.000016153 0.000005653 5 1 -0.000020423 -0.000016153 0.000005653 6 7 0.000021033 0.000000000 -0.000017982 7 6 -0.000057274 0.000000000 -0.000029894 8 6 0.000075627 0.000000000 -0.000085876 9 1 0.000016630 -0.000000000 0.000052836 10 1 -0.000008759 -0.000016153 0.000019296 11 1 -0.000008759 0.000016153 0.000019296 12 1 -0.000000838 0.000008490 -0.000014078 13 1 -0.000000838 -0.000008490 -0.000014078 14 6 -0.000134459 -0.000000000 0.000114956 15 1 -0.000005073 0.000000000 -0.000049791 16 1 0.000048397 -0.000000000 0.000012751 17 1 0.000013776 -0.000008490 0.000003016 18 1 0.000013776 0.000008490 0.000003016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134459 RMS 0.000038889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119902 RMS 0.000025821 Search for a local minimum. Step number 5 out of a maximum of 91 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= -6.40D-06 DEPred=-6.54D-06 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 8.4853D-01 3.1627D-02 Trust test= 9.80D-01 RLast= 1.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.01050 Eigenvalues --- 0.03120 0.03120 0.03633 0.03633 0.04985 Eigenvalues --- 0.05091 0.05093 0.05336 0.05788 0.05788 Eigenvalues --- 0.09904 0.10311 0.13083 0.13083 0.14551 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16036 0.16401 0.22004 0.24491 0.25000 Eigenvalues --- 0.26660 0.28519 0.29282 0.30367 0.33865 Eigenvalues --- 0.34564 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.35325 0.36387 0.68043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.58208193D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97001 0.03695 -0.00696 Iteration 1 RMS(Cart)= 0.00022313 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.37D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86249 -0.00007 -0.00001 -0.00024 -0.00026 2.86224 R2 2.82591 0.00005 0.00003 0.00010 0.00013 2.82604 R3 2.06356 0.00001 -0.00001 0.00005 0.00004 2.06359 R4 2.06356 0.00001 -0.00001 0.00005 0.00004 2.06359 R5 2.06123 -0.00005 -0.00000 -0.00014 -0.00014 2.06108 R6 2.06265 0.00002 -0.00001 0.00007 0.00007 2.06272 R7 2.06265 0.00002 -0.00001 0.00007 0.00007 2.06272 R8 2.82591 0.00005 0.00003 0.00010 0.00013 2.82604 R9 2.40180 0.00012 -0.00003 0.00020 0.00017 2.40197 R10 2.86249 -0.00007 -0.00001 -0.00024 -0.00026 2.86224 R11 2.06356 0.00001 -0.00001 0.00005 0.00004 2.06359 R12 2.06356 0.00001 -0.00001 0.00005 0.00004 2.06359 R13 2.06123 -0.00005 -0.00000 -0.00014 -0.00014 2.06108 R14 2.06265 0.00002 -0.00001 0.00007 0.00007 2.06272 R15 2.06265 0.00002 -0.00001 0.00007 0.00007 2.06272 R16 2.04358 -0.00005 0.00002 -0.00015 -0.00014 2.04344 R17 2.04358 -0.00005 0.00002 -0.00015 -0.00014 2.04344 A1 2.01967 0.00003 -0.00002 0.00012 0.00009 2.01976 A2 1.94305 -0.00002 -0.00005 -0.00003 -0.00008 1.94297 A3 1.94305 -0.00002 -0.00005 -0.00003 -0.00008 1.94297 A4 1.83832 -0.00000 0.00007 -0.00003 0.00005 1.83836 A5 1.83832 -0.00000 0.00007 -0.00003 0.00005 1.83836 A6 1.87157 0.00000 -0.00002 -0.00001 -0.00003 1.87154 A7 1.87859 -0.00002 -0.00006 -0.00001 -0.00007 1.87852 A8 1.96354 -0.00001 0.00000 -0.00005 -0.00005 1.96349 A9 1.96354 -0.00001 0.00000 -0.00005 -0.00005 1.96349 A10 1.87017 0.00002 0.00002 0.00010 0.00012 1.87029 A11 1.87017 0.00002 0.00002 0.00010 0.00012 1.87029 A12 1.91271 0.00000 0.00003 -0.00007 -0.00005 1.91267 A13 1.98923 -0.00006 -0.00002 -0.00019 -0.00021 1.98902 A14 2.14698 0.00003 0.00001 0.00010 0.00010 2.14708 A15 2.14698 0.00003 0.00001 0.00010 0.00010 2.14708 A16 2.01967 0.00003 -0.00002 0.00012 0.00009 2.01976 A17 1.83832 -0.00000 0.00007 -0.00003 0.00005 1.83836 A18 1.83832 -0.00000 0.00007 -0.00003 0.00005 1.83836 A19 1.94305 -0.00002 -0.00005 -0.00003 -0.00008 1.94297 A20 1.94305 -0.00002 -0.00005 -0.00003 -0.00008 1.94297 A21 1.87157 0.00000 -0.00002 -0.00001 -0.00003 1.87154 A22 1.87859 -0.00002 -0.00006 -0.00001 -0.00007 1.87852 A23 1.96354 -0.00001 0.00000 -0.00005 -0.00005 1.96349 A24 1.96354 -0.00001 0.00000 -0.00005 -0.00005 1.96349 A25 1.87017 0.00002 0.00002 0.00010 0.00012 1.87029 A26 1.87017 0.00002 0.00002 0.00010 0.00012 1.87029 A27 1.91271 0.00000 0.00003 -0.00007 -0.00005 1.91267 A28 2.09492 -0.00000 -0.00000 -0.00002 -0.00002 2.09490 A29 2.09492 -0.00000 -0.00000 -0.00002 -0.00002 2.09490 A30 2.09334 0.00001 0.00000 0.00004 0.00004 2.09338 D1 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -1.08528 0.00000 -0.00002 0.00009 0.00007 -1.08521 D3 1.08528 -0.00000 0.00002 -0.00009 -0.00007 1.08521 D4 1.04367 -0.00001 -0.00004 -0.00003 -0.00007 1.04360 D5 3.09998 -0.00000 -0.00006 0.00006 0.00000 3.09998 D6 -1.01264 -0.00001 -0.00002 -0.00012 -0.00014 -1.01278 D7 -1.04367 0.00001 0.00004 0.00003 0.00007 -1.04360 D8 1.01264 0.00001 0.00002 0.00012 0.00014 1.01278 D9 -3.09998 0.00000 0.00006 -0.00006 -0.00000 -3.09998 D10 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D12 -0.98769 -0.00000 -0.00002 0.00002 -0.00000 -0.98769 D13 2.15390 -0.00000 -0.00002 0.00002 -0.00000 2.15390 D14 0.98769 0.00000 0.00002 -0.00002 0.00000 0.98769 D15 -2.15390 0.00000 0.00002 -0.00002 0.00000 -2.15390 D16 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D17 -0.98769 -0.00000 -0.00002 0.00002 -0.00000 -0.98769 D18 0.98769 0.00000 0.00002 -0.00002 0.00000 0.98769 D19 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D20 2.15390 -0.00000 -0.00002 0.00002 -0.00000 2.15390 D21 -2.15390 0.00000 0.00002 -0.00002 0.00000 -2.15390 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D25 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D27 -1.08528 0.00000 -0.00002 0.00009 0.00007 -1.08521 D28 1.08528 -0.00000 0.00002 -0.00009 -0.00007 1.08521 D29 1.04367 -0.00001 -0.00004 -0.00003 -0.00007 1.04360 D30 3.09998 -0.00000 -0.00006 0.00006 0.00000 3.09998 D31 -1.01264 -0.00001 -0.00002 -0.00012 -0.00014 -1.01278 D32 -1.04367 0.00001 0.00004 0.00003 0.00007 -1.04360 D33 1.01264 0.00001 0.00002 0.00012 0.00014 1.01278 D34 -3.09998 0.00000 0.00006 -0.00006 -0.00000 -3.09998 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000845 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-7.907772D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4954 -DE/DX = 0.0 ! ! R3 R(1,17) 1.092 -DE/DX = 0.0 ! ! R4 R(1,18) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0908 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0915 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4954 -DE/DX = 0.0 ! ! R9 R(6,14) 1.271 -DE/DX = 0.0001 ! ! R10 R(7,8) 1.5148 -DE/DX = -0.0001 ! ! R11 R(7,12) 1.092 -DE/DX = 0.0 ! ! R12 R(7,13) 1.092 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0908 -DE/DX = -0.0001 ! ! R14 R(8,10) 1.0915 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0915 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0814 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.7186 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.3285 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.3285 -DE/DX = 0.0 ! ! A4 A(6,1,17) 105.3279 -DE/DX = 0.0 ! ! A5 A(6,1,18) 105.3279 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.2329 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.6354 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.5027 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.5027 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.1527 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.1527 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.5903 -DE/DX = 0.0 ! ! A13 A(1,6,7) 113.9745 -DE/DX = -0.0001 ! ! A14 A(1,6,14) 123.0127 -DE/DX = 0.0 ! ! A15 A(7,6,14) 123.0127 -DE/DX = 0.0 ! ! A16 A(6,7,8) 115.7186 -DE/DX = 0.0 ! ! A17 A(6,7,12) 105.3279 -DE/DX = 0.0 ! ! A18 A(6,7,13) 105.3279 -DE/DX = 0.0 ! ! A19 A(8,7,12) 111.3285 -DE/DX = 0.0 ! ! A20 A(8,7,13) 111.3285 -DE/DX = 0.0 ! ! A21 A(12,7,13) 107.2329 -DE/DX = 0.0 ! ! A22 A(7,8,9) 107.6354 -DE/DX = 0.0 ! ! A23 A(7,8,10) 112.5027 -DE/DX = 0.0 ! ! A24 A(7,8,11) 112.5027 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.1527 -DE/DX = 0.0 ! ! A26 A(9,8,11) 107.1527 -DE/DX = 0.0 ! ! A27 A(10,8,11) 109.5903 -DE/DX = 0.0 ! ! A28 A(6,14,15) 120.0303 -DE/DX = 0.0 ! ! A29 A(6,14,16) 120.0303 -DE/DX = 0.0 ! ! A30 A(15,14,16) 119.9394 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.1822 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 62.1822 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 59.7979 -DE/DX = 0.0 ! ! D5 D(17,1,2,4) 177.6158 -DE/DX = 0.0 ! ! D6 D(17,1,2,5) -58.0199 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -59.7979 -DE/DX = 0.0 ! ! D8 D(18,1,2,4) 58.0199 -DE/DX = 0.0 ! ! D9 D(18,1,2,5) -177.6158 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) 0.0 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) -56.5906 -DE/DX = 0.0 ! ! D13 D(17,1,6,14) 123.4094 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) 56.5906 -DE/DX = 0.0 ! ! D15 D(18,1,6,14) -123.4094 -DE/DX = 0.0 ! ! D16 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D17 D(1,6,7,12) -56.5906 -DE/DX = 0.0 ! ! D18 D(1,6,7,13) 56.5906 -DE/DX = 0.0 ! ! D19 D(14,6,7,8) 0.0 -DE/DX = 0.0 ! ! D20 D(14,6,7,12) 123.4094 -DE/DX = 0.0 ! ! D21 D(14,6,7,13) -123.4094 -DE/DX = 0.0 ! ! D22 D(1,6,14,15) 0.0 -DE/DX = 0.0 ! ! D23 D(1,6,14,16) 180.0 -DE/DX = 0.0 ! ! D24 D(7,6,14,15) -180.0 -DE/DX = 0.0 ! ! D25 D(7,6,14,16) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) -62.1822 -DE/DX = 0.0 ! ! D28 D(6,7,8,11) 62.1822 -DE/DX = 0.0 ! ! D29 D(12,7,8,9) 59.7979 -DE/DX = 0.0 ! ! D30 D(12,7,8,10) 177.6158 -DE/DX = 0.0 ! ! D31 D(12,7,8,11) -58.0199 -DE/DX = 0.0 ! ! D32 D(13,7,8,9) -59.7979 -DE/DX = 0.0 ! ! D33 D(13,7,8,10) 58.0199 -DE/DX = 0.0 ! ! D34 D(13,7,8,11) -177.6158 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125395 0.000000 0.025128 2 6 0 0.118357 -0.000000 1.520155 3 1 0 1.197478 -0.000000 1.679030 4 1 0 -0.278870 0.891866 2.008185 5 1 0 -0.278870 -0.891866 2.008185 6 7 0 -1.559528 0.000000 -0.398551 7 6 0 -1.755133 0.000000 -1.881110 8 6 0 -3.194098 0.000000 -2.354289 9 1 0 -3.183301 0.000000 -3.444990 10 1 0 -3.737942 -0.891866 -2.037751 11 1 0 -3.737942 0.891866 -2.037751 12 1 0 -1.217992 0.879121 -2.243139 13 1 0 -1.217992 -0.879121 -2.243139 14 6 0 -2.525572 0.000000 0.427368 15 1 0 -2.328529 -0.000000 1.490679 16 1 0 -3.545330 0.000000 0.067436 17 1 0 0.315728 -0.879121 -0.449209 18 1 0 0.315728 0.879121 -0.449209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514767 0.000000 3 H 2.117872 1.090754 0.000000 4 H 2.179792 1.091507 1.755953 0.000000 5 H 2.179792 1.091507 1.755953 1.783733 0.000000 6 N 1.495407 2.548868 3.452162 2.868430 2.868430 7 C 2.507946 3.883113 4.625204 4.254573 4.254573 8 C 3.883113 5.097418 5.962684 5.322138 5.322138 9 H 4.625204 5.962684 6.741424 6.242456 6.242456 10 H 4.254573 5.322138 6.242456 5.613954 5.323042 11 H 4.254573 5.322138 6.242456 5.323042 5.613954 12 H 2.666769 4.089139 4.689430 4.353834 4.700223 13 H 2.666769 4.089139 4.689430 4.700223 4.353834 14 C 2.433649 2.860864 3.927819 2.888265 2.888265 15 H 2.646061 2.447063 3.531034 2.294414 2.294414 16 H 3.420197 3.941192 5.009138 3.902780 3.902780 17 H 1.091989 2.165687 2.465712 3.086864 2.528338 18 H 1.091989 2.165687 2.465712 2.528338 3.086864 6 7 8 9 10 6 N 0.000000 7 C 1.495407 0.000000 8 C 2.548868 1.514767 0.000000 9 H 3.452162 2.117872 1.090754 0.000000 10 H 2.868430 2.179792 1.091507 1.755953 0.000000 11 H 2.868430 2.179792 1.091507 1.755953 1.783733 12 H 2.071715 1.091989 2.165687 2.465712 3.086864 13 H 2.071715 1.091989 2.165687 2.465712 2.528338 14 C 1.270978 2.433649 2.860864 3.927819 2.888265 15 H 2.039743 3.420197 3.941192 5.009138 3.902780 16 H 2.039743 2.646061 2.447063 3.531034 2.294414 17 H 2.071715 2.666769 4.089139 4.689430 4.353834 18 H 2.071715 2.666769 4.089139 4.689430 4.700223 11 12 13 14 15 11 H 0.000000 12 H 2.528338 0.000000 13 H 3.086864 1.758241 0.000000 14 C 2.888265 3.100682 3.100682 0.000000 15 H 3.902780 3.993438 3.993438 1.081414 0.000000 16 H 2.294414 3.395308 3.395308 1.081414 1.872492 17 H 4.700223 2.943110 2.360187 3.100682 3.395308 18 H 4.353834 2.360187 2.943110 3.100682 3.395308 16 17 18 16 H 0.000000 17 H 3.993438 0.000000 18 H 3.993438 1.758241 0.000000 Stoichiometry C5H12N(1+) Framework group C2V[C2(NC),SGV(C4H4),X(H8)] Deg. of freedom 15 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.253973 0.736567 2 6 0 -0.000000 2.548709 -0.049675 3 1 0 -0.000000 3.370712 0.667301 4 1 0 0.891866 2.661521 -0.668735 5 1 0 -0.891866 2.661521 -0.668735 6 7 0 0.000000 0.000000 -0.078168 7 6 0 0.000000 -1.253973 0.736567 8 6 0 0.000000 -2.548709 -0.049675 9 1 0 0.000000 -3.370712 0.667301 10 1 0 -0.891866 -2.661521 -0.668735 11 1 0 0.891866 -2.661521 -0.668735 12 1 0 0.879121 -1.180093 1.380095 13 1 0 -0.879121 -1.180093 1.380095 14 6 0 0.000000 0.000000 -1.349146 15 1 0 0.000000 0.936246 -1.890349 16 1 0 0.000000 -0.936246 -1.890349 17 1 0 -0.879121 1.180093 1.380095 18 1 0 0.879121 1.180093 1.380095 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5788827 1.9527662 1.6566173 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B1) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.61212 -10.44703 -10.40235 -10.40233 -10.33478 Alpha occ. eigenvalues -- -10.33478 -1.20445 -0.97023 -0.96648 -0.88794 Alpha occ. eigenvalues -- -0.81237 -0.77594 -0.73048 -0.69485 -0.68898 Alpha occ. eigenvalues -- -0.63257 -0.60407 -0.59201 -0.57040 -0.55573 Alpha occ. eigenvalues -- -0.55408 -0.54869 -0.53148 -0.52673 Alpha virt. eigenvalues -- -0.25653 -0.14780 -0.12444 -0.11255 -0.10368 Alpha virt. eigenvalues -- -0.09877 -0.09661 -0.08272 -0.07009 -0.06722 Alpha virt. eigenvalues -- -0.06662 -0.05027 -0.04619 -0.04230 -0.03560 Alpha virt. eigenvalues -- -0.03358 -0.02772 -0.01943 -0.01184 0.00037 Alpha virt. eigenvalues -- 0.01722 0.01902 0.02492 0.03046 0.03421 Alpha virt. eigenvalues -- 0.03529 0.04900 0.05774 0.06566 0.06825 Alpha virt. eigenvalues -- 0.09023 0.09274 0.09605 0.09810 0.10247 Alpha virt. eigenvalues -- 0.10305 0.12150 0.14136 0.15510 0.15974 Alpha virt. eigenvalues -- 0.18551 0.19222 0.22556 0.24959 0.25899 Alpha virt. eigenvalues -- 0.28613 0.31433 0.32052 0.32562 0.33117 Alpha virt. eigenvalues -- 0.33225 0.34972 0.37368 0.38938 0.40646 Alpha virt. eigenvalues -- 0.41429 0.42135 0.42191 0.42272 0.44615 Alpha virt. eigenvalues -- 0.44637 0.45980 0.47883 0.48129 0.48538 Alpha virt. eigenvalues -- 0.49648 0.51306 0.51705 0.54626 0.55118 Alpha virt. eigenvalues -- 0.56651 0.56942 0.58328 0.61886 0.62762 Alpha virt. eigenvalues -- 0.63315 0.64335 0.72980 0.73887 0.73963 Alpha virt. eigenvalues -- 0.75360 0.79897 0.81608 0.84314 0.84739 Alpha virt. eigenvalues -- 0.85245 0.93767 0.95909 0.97627 0.98621 Alpha virt. eigenvalues -- 0.99175 1.00515 1.00891 1.05665 1.07834 Alpha virt. eigenvalues -- 1.09579 1.12271 1.14027 1.15466 1.16291 Alpha virt. eigenvalues -- 1.21362 1.23139 1.23258 1.28424 1.29723 Alpha virt. eigenvalues -- 1.31563 1.32514 1.49293 1.49702 1.50686 Alpha virt. eigenvalues -- 1.50958 1.55531 1.55640 1.59057 1.59287 Alpha virt. eigenvalues -- 1.63483 1.67802 1.67963 1.76789 1.78730 Alpha virt. eigenvalues -- 1.84433 1.85294 1.94969 1.97104 1.99232 Alpha virt. eigenvalues -- 1.99854 2.02518 2.02749 2.04484 2.04635 Alpha virt. eigenvalues -- 2.12422 2.12829 2.14611 2.19353 2.20084 Alpha virt. eigenvalues -- 2.20441 2.22491 2.24209 2.26172 2.28145 Alpha virt. eigenvalues -- 2.30579 2.30611 2.31470 2.34858 2.45261 Alpha virt. eigenvalues -- 2.48720 2.54138 2.54830 2.55739 2.59026 Alpha virt. eigenvalues -- 2.62204 2.62495 2.64347 2.66414 2.66895 Alpha virt. eigenvalues -- 2.72207 2.75514 2.92901 2.96844 2.97031 Alpha virt. eigenvalues -- 2.99078 3.05685 3.08771 3.10107 3.12759 Alpha virt. eigenvalues -- 3.14335 3.14910 3.15112 3.19059 3.23818 Alpha virt. eigenvalues -- 3.24423 3.27285 3.30795 3.31689 3.32360 Alpha virt. eigenvalues -- 3.32989 3.37444 3.39618 3.42269 3.42741 Alpha virt. eigenvalues -- 3.45686 3.50786 3.55157 3.58127 3.66207 Alpha virt. eigenvalues -- 3.74645 3.76535 3.83796 3.97040 4.03096 Alpha virt. eigenvalues -- 4.05369 4.07666 4.07950 4.08107 4.08337 Alpha virt. eigenvalues -- 4.28006 4.29362 4.72453 4.80392 4.86468 Alpha virt. eigenvalues -- 5.00006 5.20038 5.36020 5.57189 23.69776 Alpha virt. eigenvalues -- 23.76406 23.80475 23.85952 23.94516 35.34876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022522 0.150075 0.002337 -0.054951 -0.054951 0.322148 2 C 0.150075 5.316321 0.368268 0.430375 0.430375 -0.063948 3 H 0.002337 0.368268 0.485306 -0.017471 -0.017471 0.005367 4 H -0.054951 0.430375 -0.017471 0.523586 -0.036645 0.001439 5 H -0.054951 0.430375 -0.017471 -0.036645 0.523586 0.001439 6 N 0.322148 -0.063948 0.005367 0.001439 0.001439 6.115441 7 C -0.138413 0.002312 0.002908 0.000936 0.000936 0.322148 8 C 0.002312 -0.043227 0.000595 -0.000227 -0.000227 -0.063948 9 H 0.002908 0.000595 -0.000000 -0.000000 -0.000000 0.005367 10 H 0.000936 -0.000227 -0.000000 0.000007 -0.000004 0.001439 11 H 0.000936 -0.000227 -0.000000 -0.000004 0.000007 0.001439 12 H 0.003650 -0.000573 -0.000017 0.000081 0.000017 -0.029869 13 H 0.003650 -0.000573 -0.000017 0.000017 0.000081 -0.029869 14 C -0.044556 -0.009918 -0.000306 -0.002490 -0.002490 0.386323 15 H -0.013363 0.007052 -0.000060 0.000909 0.000909 -0.033933 16 H 0.002595 0.001198 -0.000012 0.000040 0.000040 -0.033933 17 H 0.403672 -0.028240 -0.003343 0.006214 -0.007273 -0.029869 18 H 0.403672 -0.028240 -0.003343 -0.007273 0.006214 -0.029869 7 8 9 10 11 12 1 C -0.138413 0.002312 0.002908 0.000936 0.000936 0.003650 2 C 0.002312 -0.043227 0.000595 -0.000227 -0.000227 -0.000573 3 H 0.002908 0.000595 -0.000000 -0.000000 -0.000000 -0.000017 4 H 0.000936 -0.000227 -0.000000 0.000007 -0.000004 0.000081 5 H 0.000936 -0.000227 -0.000000 -0.000004 0.000007 0.000017 6 N 0.322148 -0.063948 0.005367 0.001439 0.001439 -0.029869 7 C 5.022522 0.150075 0.002337 -0.054951 -0.054951 0.403672 8 C 0.150075 5.316321 0.368268 0.430375 0.430375 -0.028240 9 H 0.002337 0.368268 0.485306 -0.017471 -0.017471 -0.003343 10 H -0.054951 0.430375 -0.017471 0.523586 -0.036645 0.006214 11 H -0.054951 0.430375 -0.017471 -0.036645 0.523586 -0.007273 12 H 0.403672 -0.028240 -0.003343 0.006214 -0.007273 0.522144 13 H 0.403672 -0.028240 -0.003343 -0.007273 0.006214 -0.034359 14 C -0.044556 -0.009918 -0.000306 -0.002490 -0.002490 -0.002781 15 H 0.002595 0.001198 -0.000012 0.000040 0.000040 -0.000169 16 H -0.013363 0.007052 -0.000060 0.000909 0.000909 0.000363 17 H 0.003650 -0.000573 -0.000017 0.000081 0.000017 -0.001076 18 H 0.003650 -0.000573 -0.000017 0.000017 0.000081 0.005323 13 14 15 16 17 18 1 C 0.003650 -0.044556 -0.013363 0.002595 0.403672 0.403672 2 C -0.000573 -0.009918 0.007052 0.001198 -0.028240 -0.028240 3 H -0.000017 -0.000306 -0.000060 -0.000012 -0.003343 -0.003343 4 H 0.000017 -0.002490 0.000909 0.000040 0.006214 -0.007273 5 H 0.000081 -0.002490 0.000909 0.000040 -0.007273 0.006214 6 N -0.029869 0.386323 -0.033933 -0.033933 -0.029869 -0.029869 7 C 0.403672 -0.044556 0.002595 -0.013363 0.003650 0.003650 8 C -0.028240 -0.009918 0.001198 0.007052 -0.000573 -0.000573 9 H -0.003343 -0.000306 -0.000012 -0.000060 -0.000017 -0.000017 10 H -0.007273 -0.002490 0.000040 0.000909 0.000081 0.000017 11 H 0.006214 -0.002490 0.000040 0.000909 0.000017 0.000081 12 H -0.034359 -0.002781 -0.000169 0.000363 -0.001076 0.005323 13 H 0.522144 -0.002781 -0.000169 0.000363 0.005323 -0.001076 14 C -0.002781 4.974019 0.418644 0.418644 -0.002781 -0.002781 15 H -0.000169 0.418644 0.452661 -0.020133 0.000363 0.000363 16 H 0.000363 0.418644 -0.020133 0.452661 -0.000169 -0.000169 17 H 0.005323 -0.002781 0.000363 -0.000169 0.522144 -0.034359 18 H -0.001076 -0.002781 0.000363 -0.000169 -0.034359 0.522144 Mulliken charges: 1 1 C -0.015178 2 C -0.531396 3 H 0.177259 4 H 0.155461 5 H 0.155461 6 N 0.152690 7 C -0.015178 8 C -0.531396 9 H 0.177259 10 H 0.155461 11 H 0.155461 12 H 0.166237 13 H 0.166237 14 C -0.066983 15 H 0.183066 16 H 0.183066 17 H 0.166237 18 H 0.166237 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.317296 2 C -0.043215 6 N 0.152690 7 C 0.317296 8 C -0.043215 14 C 0.299148 Electronic spatial extent (au): = 766.3647 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.6765 Tot= 0.6765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1439 YY= -22.4483 ZZ= -28.7295 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0366 YY= 6.6589 ZZ= 0.3777 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -7.0098 XYY= -0.0000 XXY= -0.0000 XXZ= 1.4468 XZZ= -0.0000 YZZ= -0.0000 YYZ= 3.6601 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.8890 YYYY= -649.0871 ZZZZ= -168.6888 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -133.0220 XXZZ= -37.6118 YYZZ= -142.2814 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.531125787716D+02 E-N=-1.080983881566D+03 KE= 2.511451956300D+02 Symmetry A1 KE= 1.603500702914D+02 Symmetry A2 KE= 4.210544388419D+00 Symmetry B1 KE= 6.979900293820D+00 Symmetry B2 KE= 7.960468065632D+01 B after Tr= 0.053140 0.000000 -0.045432 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 N,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 H,8,B8,7,A7,6,D6,0 H,8,B9,7,A8,6,D7,0 H,8,B10,7,A9,6,D8,0 H,7,B11,8,A10,9,D9,0 H,7,B12,8,A11,9,D10,0 C,6,B13,1,A12,2,D11,0 H,14,B14,6,A13,1,D12,0 H,14,B15,6,A14,1,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.51476674 B2=1.09075363 B3=1.09150738 B4=1.09150738 B5=1.49540703 B6=1.49540703 B7=1.51476674 B8=1.09075363 B9=1.09150738 B10=1.09150738 B11=1.09198852 B12=1.09198852 B13=1.27097763 B14=1.08141411 B15=1.08141411 B16=1.09198852 B17=1.09198852 A1=107.63542842 A2=112.50270516 A3=112.50270516 A4=115.71862381 A5=113.9745339 A6=115.71862381 A7=107.63542842 A8=112.50270516 A9=112.50270516 A10=111.32847221 A11=111.32847221 A12=123.01273305 A13=120.03031303 A14=120.03031303 A15=111.32847221 A16=111.32847221 D1=117.81784925 D2=-117.81784925 D3=180. D4=180. D5=180. D6=180. D7=-62.18215075 D8=62.18215075 D9=59.79791427 D10=-59.79791427 D11=0. D12=0. D13=180. D14=59.79791427 D15=-59.79791427 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C5H12N1(1+)\ESSELMAN\14 -Jan-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C5H12N(+1) N-ethyl-N-met hyleneethanaminium\\1,1\C,-0.1253949048,0.0000000033,0.0251283955\C,0. 1183570773,-0.0000000128,1.5201545678\H,1.1974780767,-0.0000000194,1.6 79029824\H,-0.2788700886,0.8918662994,2.0081847004\H,-0.2788700969,-0. 8918663309,2.0081846825\N,-1.5595280248,0.0000000143,-0.3985511899\C,- 1.7551330254,0.00000003,-1.8811100861\C,-3.1940978107,0.0000000414,-2. 3542893666\H,-3.1833010328,0.0000000523,-3.4449895583\H,-3.737941781,- 0.8918662743,-2.037750963\H,-3.7379417727,0.8918663559,-2.0377509451\H ,-1.217991901,0.8791207635,-2.2431391835\H,-1.2179919092,-0.8791207012 ,-2.2431392011\C,-2.5255722644,0.0000000105,0.4273680948\H,-2.32852865 87,-0.000000001,1.4906790954\H,-3.5453298293,0.0000000189,0.0674361912 \H,0.3157281102,-0.8791207263,-0.4492091923\H,0.3157281184,0.879120738 4,-0.4492091747\\Version=ES64L-G16RevC.01\State=1-A1\HF=-252.3351935\R MSD=4.051e-09\RMSF=3.889e-05\Dipole=-0.2023131,0.,0.1729676\Quadrupole =2.252828,-5.2315624,2.9787344,0.,2.3065908,0.\PG=C02V [C2(N1C1),SGV(C 4H4),X(H8)]\\@ The archive entry for this job was punched. I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 3 minutes 51.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 51.8 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 07:20:18 2025. 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-1704971/199227/Gau-1654688.chk" ------------------------------------------ C5H12N(+1) N-ethyl-N-methyleneethanaminium ------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1253949048,0.0000000033,0.0251283955 C,0,0.1183570773,-0.0000000128,1.5201545678 H,0,1.1974780767,-0.0000000194,1.679029824 H,0,-0.2788700886,0.8918662994,2.0081847004 H,0,-0.2788700969,-0.8918663309,2.0081846825 N,0,-1.5595280248,0.0000000143,-0.3985511899 C,0,-1.7551330254,0.00000003,-1.8811100861 C,0,-3.1940978107,0.0000000414,-2.3542893666 H,0,-3.1833010328,0.0000000523,-3.4449895583 H,0,-3.737941781,-0.8918662743,-2.037750963 H,0,-3.7379417727,0.8918663559,-2.0377509451 H,0,-1.217991901,0.8791207635,-2.2431391835 H,0,-1.2179919092,-0.8791207012,-2.2431392011 C,0,-2.5255722644,0.0000000105,0.4273680948 H,0,-2.3285286587,-0.000000001,1.4906790954 H,0,-3.5453298293,0.0000000189,0.0674361912 H,0,0.3157281102,-0.8791207263,-0.4492091923 H,0,0.3157281184,0.8791207384,-0.4492091747 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4954 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.092 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.092 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0908 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0915 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.4954 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.271 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.5148 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.092 calculate D2E/DX2 analytically ! ! R12 R(7,13) 1.092 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0908 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0915 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.0915 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.7186 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.3285 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.3285 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 105.3279 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 105.3279 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.2329 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.6354 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 112.5027 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 112.5027 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.1527 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 107.1527 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 109.5903 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 113.9745 calculate D2E/DX2 analytically ! ! A14 A(1,6,14) 123.0127 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 123.0127 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 115.7186 calculate D2E/DX2 analytically ! ! A17 A(6,7,12) 105.3279 calculate D2E/DX2 analytically ! ! A18 A(6,7,13) 105.3279 calculate D2E/DX2 analytically ! ! A19 A(8,7,12) 111.3285 calculate D2E/DX2 analytically ! ! A20 A(8,7,13) 111.3285 calculate D2E/DX2 analytically ! ! A21 A(12,7,13) 107.2329 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 107.6354 calculate D2E/DX2 analytically ! ! A23 A(7,8,10) 112.5027 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 112.5027 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 107.1527 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 107.1527 calculate D2E/DX2 analytically ! ! A27 A(10,8,11) 109.5903 calculate D2E/DX2 analytically ! ! A28 A(6,14,15) 120.0303 calculate D2E/DX2 analytically ! ! A29 A(6,14,16) 120.0303 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 119.9394 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -62.1822 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 62.1822 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 59.7979 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,4) 177.6158 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,5) -58.0199 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) -59.7979 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,4) 58.0199 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,5) -177.6158 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) 0.0 calculate D2E/DX2 analytically ! ! D12 D(17,1,6,7) -56.5906 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,14) 123.4094 calculate D2E/DX2 analytically ! ! D14 D(18,1,6,7) 56.5906 calculate D2E/DX2 analytically ! ! D15 D(18,1,6,14) -123.4094 calculate D2E/DX2 analytically ! ! D16 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,6,7,12) -56.5906 calculate D2E/DX2 analytically ! ! D18 D(1,6,7,13) 56.5906 calculate D2E/DX2 analytically ! ! D19 D(14,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D20 D(14,6,7,12) 123.4094 calculate D2E/DX2 analytically ! ! D21 D(14,6,7,13) -123.4094 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,15) 0.0 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,16) 180.0 calculate D2E/DX2 analytically ! ! D24 D(7,6,14,15) 180.0 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,16) 0.0 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,10) -62.1822 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,11) 62.1822 calculate D2E/DX2 analytically ! ! D29 D(12,7,8,9) 59.7979 calculate D2E/DX2 analytically ! ! D30 D(12,7,8,10) 177.6158 calculate D2E/DX2 analytically ! ! D31 D(12,7,8,11) -58.0199 calculate D2E/DX2 analytically ! ! D32 D(13,7,8,9) -59.7979 calculate D2E/DX2 analytically ! ! D33 D(13,7,8,10) 58.0199 calculate D2E/DX2 analytically ! ! D34 D(13,7,8,11) -177.6158 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 -0.125395 0.000000 0.025128 2 6 0 0.118357 -0.000000 1.520155 3 1 0 1.197478 -0.000000 1.679030 4 1 0 -0.278870 0.891866 2.008185 5 1 0 -0.278870 -0.891866 2.008185 6 7 0 -1.559528 0.000000 -0.398551 7 6 0 -1.755133 0.000000 -1.881110 8 6 0 -3.194098 0.000000 -2.354289 9 1 0 -3.183301 0.000000 -3.444990 10 1 0 -3.737942 -0.891866 -2.037751 11 1 0 -3.737942 0.891866 -2.037751 12 1 0 -1.217992 0.879121 -2.243139 13 1 0 -1.217992 -0.879121 -2.243139 14 6 0 -2.525572 0.000000 0.427368 15 1 0 -2.328529 -0.000000 1.490679 16 1 0 -3.545330 0.000000 0.067436 17 1 0 0.315728 -0.879121 -0.449209 18 1 0 0.315728 0.879121 -0.449209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514767 0.000000 3 H 2.117872 1.090754 0.000000 4 H 2.179792 1.091507 1.755953 0.000000 5 H 2.179792 1.091507 1.755953 1.783733 0.000000 6 N 1.495407 2.548868 3.452162 2.868430 2.868430 7 C 2.507946 3.883113 4.625204 4.254573 4.254573 8 C 3.883113 5.097418 5.962684 5.322138 5.322138 9 H 4.625204 5.962684 6.741424 6.242456 6.242456 10 H 4.254573 5.322138 6.242456 5.613954 5.323042 11 H 4.254573 5.322138 6.242456 5.323042 5.613954 12 H 2.666769 4.089139 4.689430 4.353834 4.700223 13 H 2.666769 4.089139 4.689430 4.700223 4.353834 14 C 2.433649 2.860864 3.927819 2.888265 2.888265 15 H 2.646061 2.447063 3.531034 2.294414 2.294414 16 H 3.420197 3.941192 5.009138 3.902780 3.902780 17 H 1.091989 2.165687 2.465712 3.086864 2.528338 18 H 1.091989 2.165687 2.465712 2.528338 3.086864 6 7 8 9 10 6 N 0.000000 7 C 1.495407 0.000000 8 C 2.548868 1.514767 0.000000 9 H 3.452162 2.117872 1.090754 0.000000 10 H 2.868430 2.179792 1.091507 1.755953 0.000000 11 H 2.868430 2.179792 1.091507 1.755953 1.783733 12 H 2.071715 1.091989 2.165687 2.465712 3.086864 13 H 2.071715 1.091989 2.165687 2.465712 2.528338 14 C 1.270978 2.433649 2.860864 3.927819 2.888265 15 H 2.039743 3.420197 3.941192 5.009138 3.902780 16 H 2.039743 2.646061 2.447063 3.531034 2.294414 17 H 2.071715 2.666769 4.089139 4.689430 4.353834 18 H 2.071715 2.666769 4.089139 4.689430 4.700223 11 12 13 14 15 11 H 0.000000 12 H 2.528338 0.000000 13 H 3.086864 1.758241 0.000000 14 C 2.888265 3.100682 3.100682 0.000000 15 H 3.902780 3.993438 3.993438 1.081414 0.000000 16 H 2.294414 3.395308 3.395308 1.081414 1.872492 17 H 4.700223 2.943110 2.360187 3.100682 3.395308 18 H 4.353834 2.360187 2.943110 3.100682 3.395308 16 17 18 16 H 0.000000 17 H 3.993438 0.000000 18 H 3.993438 1.758241 0.000000 Stoichiometry C5H12N(1+) Framework group C2V[C2(NC),SGV(C4H4),X(H8)] Deg. of freedom 15 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.253973 0.736567 2 6 0 0.000000 2.548709 -0.049675 3 1 0 0.000000 3.370712 0.667301 4 1 0 0.891866 2.661521 -0.668735 5 1 0 -0.891866 2.661521 -0.668735 6 7 0 -0.000000 -0.000000 -0.078168 7 6 0 0.000000 -1.253973 0.736567 8 6 0 0.000000 -2.548709 -0.049675 9 1 0 0.000000 -3.370712 0.667301 10 1 0 -0.891866 -2.661521 -0.668735 11 1 0 0.891866 -2.661521 -0.668735 12 1 0 0.879121 -1.180093 1.380095 13 1 0 -0.879121 -1.180093 1.380095 14 6 0 -0.000000 -0.000000 -1.349146 15 1 0 0.000000 0.936246 -1.890349 16 1 0 0.000000 -0.936246 -1.890349 17 1 0 -0.879121 1.180093 1.380095 18 1 0 0.879121 1.180093 1.380095 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5788827 1.9527662 1.6566173 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A1 symmetry. There are 34 symmetry adapted cartesian basis functions of A2 symmetry. There are 42 symmetry adapted cartesian basis functions of B1 symmetry. There are 76 symmetry adapted cartesian basis functions of B2 symmetry. There are 86 symmetry adapted basis functions of A1 symmetry. There are 34 symmetry adapted basis functions of A2 symmetry. There are 42 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.1125787716 Hartrees. NAtoms= 18 NActive= 18 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 2.15D-05 NBF= 86 34 42 72 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 86 34 42 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199227/Gau-1654688.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B1) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) 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) = -252.335193531 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 234 NOA= 24 NOB= 24 NVA= 210 NVB= 210 **** Warning!!: The largest alpha MO coefficient is 0.48976199D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.87D-14 3.70D-09 XBig12= 5.82D+01 4.75D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.87D-14 3.70D-09 XBig12= 1.04D+01 7.75D-01. 27 vectors produced by pass 2 Test12= 1.87D-14 3.70D-09 XBig12= 2.02D-01 8.24D-02. 27 vectors produced by pass 3 Test12= 1.87D-14 3.70D-09 XBig12= 2.91D-03 7.53D-03. 27 vectors produced by pass 4 Test12= 1.87D-14 3.70D-09 XBig12= 1.56D-05 4.30D-04. 27 vectors produced by pass 5 Test12= 1.87D-14 3.70D-09 XBig12= 3.89D-08 1.94D-05. 10 vectors produced by pass 6 Test12= 1.87D-14 3.70D-09 XBig12= 5.34D-11 6.99D-07. 3 vectors produced by pass 7 Test12= 1.87D-14 3.70D-09 XBig12= 9.03D-14 4.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 27 vectors. Isotropic polarizability for W= 0.000000 63.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B1) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.61212 -10.44703 -10.40235 -10.40233 -10.33478 Alpha occ. eigenvalues -- -10.33478 -1.20445 -0.97023 -0.96648 -0.88795 Alpha occ. eigenvalues -- -0.81237 -0.77594 -0.73048 -0.69485 -0.68898 Alpha occ. eigenvalues -- -0.63257 -0.60407 -0.59201 -0.57040 -0.55573 Alpha occ. eigenvalues -- -0.55408 -0.54869 -0.53148 -0.52673 Alpha virt. eigenvalues -- -0.25653 -0.14780 -0.12444 -0.11256 -0.10368 Alpha virt. eigenvalues -- -0.09877 -0.09661 -0.08272 -0.07009 -0.06722 Alpha virt. eigenvalues -- -0.06662 -0.05027 -0.04619 -0.04230 -0.03560 Alpha virt. eigenvalues -- -0.03358 -0.02772 -0.01943 -0.01184 0.00037 Alpha virt. eigenvalues -- 0.01722 0.01902 0.02492 0.03046 0.03421 Alpha virt. eigenvalues -- 0.03529 0.04900 0.05774 0.06566 0.06825 Alpha virt. eigenvalues -- 0.09023 0.09274 0.09605 0.09810 0.10247 Alpha virt. eigenvalues -- 0.10305 0.12150 0.14136 0.15510 0.15974 Alpha virt. eigenvalues -- 0.18551 0.19222 0.22556 0.24959 0.25899 Alpha virt. eigenvalues -- 0.28613 0.31433 0.32052 0.32562 0.33117 Alpha virt. eigenvalues -- 0.33225 0.34972 0.37368 0.38938 0.40646 Alpha virt. eigenvalues -- 0.41429 0.42135 0.42191 0.42272 0.44615 Alpha virt. eigenvalues -- 0.44637 0.45980 0.47883 0.48129 0.48538 Alpha virt. eigenvalues -- 0.49648 0.51306 0.51705 0.54626 0.55118 Alpha virt. eigenvalues -- 0.56651 0.56942 0.58328 0.61886 0.62762 Alpha virt. eigenvalues -- 0.63315 0.64335 0.72980 0.73887 0.73963 Alpha virt. eigenvalues -- 0.75360 0.79897 0.81608 0.84314 0.84739 Alpha virt. eigenvalues -- 0.85245 0.93767 0.95909 0.97627 0.98621 Alpha virt. eigenvalues -- 0.99175 1.00515 1.00891 1.05665 1.07834 Alpha virt. eigenvalues -- 1.09579 1.12271 1.14027 1.15466 1.16291 Alpha virt. eigenvalues -- 1.21362 1.23139 1.23258 1.28424 1.29723 Alpha virt. eigenvalues -- 1.31563 1.32514 1.49293 1.49702 1.50686 Alpha virt. eigenvalues -- 1.50958 1.55531 1.55640 1.59057 1.59287 Alpha virt. eigenvalues -- 1.63483 1.67802 1.67963 1.76789 1.78730 Alpha virt. eigenvalues -- 1.84433 1.85294 1.94969 1.97104 1.99232 Alpha virt. eigenvalues -- 1.99854 2.02518 2.02749 2.04484 2.04635 Alpha virt. eigenvalues -- 2.12422 2.12829 2.14611 2.19353 2.20084 Alpha virt. eigenvalues -- 2.20441 2.22491 2.24209 2.26172 2.28145 Alpha virt. eigenvalues -- 2.30579 2.30611 2.31470 2.34858 2.45261 Alpha virt. eigenvalues -- 2.48720 2.54138 2.54830 2.55739 2.59026 Alpha virt. eigenvalues -- 2.62204 2.62495 2.64347 2.66414 2.66895 Alpha virt. eigenvalues -- 2.72207 2.75514 2.92901 2.96844 2.97031 Alpha virt. eigenvalues -- 2.99078 3.05685 3.08771 3.10107 3.12759 Alpha virt. eigenvalues -- 3.14335 3.14910 3.15112 3.19059 3.23818 Alpha virt. eigenvalues -- 3.24423 3.27285 3.30795 3.31689 3.32360 Alpha virt. eigenvalues -- 3.32989 3.37444 3.39618 3.42269 3.42741 Alpha virt. eigenvalues -- 3.45686 3.50786 3.55157 3.58127 3.66207 Alpha virt. eigenvalues -- 3.74645 3.76535 3.83796 3.97040 4.03096 Alpha virt. eigenvalues -- 4.05369 4.07666 4.07950 4.08107 4.08337 Alpha virt. eigenvalues -- 4.28006 4.29362 4.72453 4.80392 4.86468 Alpha virt. eigenvalues -- 5.00006 5.20038 5.36020 5.57189 23.69776 Alpha virt. eigenvalues -- 23.76406 23.80475 23.85952 23.94516 35.34876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022522 0.150075 0.002337 -0.054951 -0.054951 0.322148 2 C 0.150075 5.316322 0.368268 0.430375 0.430375 -0.063948 3 H 0.002337 0.368268 0.485306 -0.017471 -0.017471 0.005367 4 H -0.054951 0.430375 -0.017471 0.523586 -0.036645 0.001439 5 H -0.054951 0.430375 -0.017471 -0.036645 0.523586 0.001439 6 N 0.322148 -0.063948 0.005367 0.001439 0.001439 6.115441 7 C -0.138413 0.002312 0.002908 0.000936 0.000936 0.322148 8 C 0.002312 -0.043227 0.000595 -0.000227 -0.000227 -0.063948 9 H 0.002908 0.000595 -0.000000 -0.000000 -0.000000 0.005367 10 H 0.000936 -0.000227 -0.000000 0.000007 -0.000004 0.001439 11 H 0.000936 -0.000227 -0.000000 -0.000004 0.000007 0.001439 12 H 0.003650 -0.000573 -0.000017 0.000081 0.000017 -0.029869 13 H 0.003650 -0.000573 -0.000017 0.000017 0.000081 -0.029869 14 C -0.044556 -0.009918 -0.000306 -0.002490 -0.002490 0.386323 15 H -0.013363 0.007052 -0.000060 0.000909 0.000909 -0.033933 16 H 0.002595 0.001198 -0.000012 0.000040 0.000040 -0.033933 17 H 0.403672 -0.028240 -0.003343 0.006214 -0.007273 -0.029869 18 H 0.403672 -0.028240 -0.003343 -0.007273 0.006214 -0.029869 7 8 9 10 11 12 1 C -0.138413 0.002312 0.002908 0.000936 0.000936 0.003650 2 C 0.002312 -0.043227 0.000595 -0.000227 -0.000227 -0.000573 3 H 0.002908 0.000595 -0.000000 -0.000000 -0.000000 -0.000017 4 H 0.000936 -0.000227 -0.000000 0.000007 -0.000004 0.000081 5 H 0.000936 -0.000227 -0.000000 -0.000004 0.000007 0.000017 6 N 0.322148 -0.063948 0.005367 0.001439 0.001439 -0.029869 7 C 5.022522 0.150075 0.002337 -0.054951 -0.054951 0.403672 8 C 0.150075 5.316322 0.368268 0.430375 0.430375 -0.028240 9 H 0.002337 0.368268 0.485306 -0.017471 -0.017471 -0.003343 10 H -0.054951 0.430375 -0.017471 0.523586 -0.036645 0.006214 11 H -0.054951 0.430375 -0.017471 -0.036645 0.523586 -0.007273 12 H 0.403672 -0.028240 -0.003343 0.006214 -0.007273 0.522143 13 H 0.403672 -0.028240 -0.003343 -0.007273 0.006214 -0.034359 14 C -0.044556 -0.009918 -0.000306 -0.002490 -0.002490 -0.002781 15 H 0.002595 0.001198 -0.000012 0.000040 0.000040 -0.000169 16 H -0.013363 0.007052 -0.000060 0.000909 0.000909 0.000363 17 H 0.003650 -0.000573 -0.000017 0.000081 0.000017 -0.001076 18 H 0.003650 -0.000573 -0.000017 0.000017 0.000081 0.005323 13 14 15 16 17 18 1 C 0.003650 -0.044556 -0.013363 0.002595 0.403672 0.403672 2 C -0.000573 -0.009918 0.007052 0.001198 -0.028240 -0.028240 3 H -0.000017 -0.000306 -0.000060 -0.000012 -0.003343 -0.003343 4 H 0.000017 -0.002490 0.000909 0.000040 0.006214 -0.007273 5 H 0.000081 -0.002490 0.000909 0.000040 -0.007273 0.006214 6 N -0.029869 0.386323 -0.033933 -0.033933 -0.029869 -0.029869 7 C 0.403672 -0.044556 0.002595 -0.013363 0.003650 0.003650 8 C -0.028240 -0.009918 0.001198 0.007052 -0.000573 -0.000573 9 H -0.003343 -0.000306 -0.000012 -0.000060 -0.000017 -0.000017 10 H -0.007273 -0.002490 0.000040 0.000909 0.000081 0.000017 11 H 0.006214 -0.002490 0.000040 0.000909 0.000017 0.000081 12 H -0.034359 -0.002781 -0.000169 0.000363 -0.001076 0.005323 13 H 0.522143 -0.002781 -0.000169 0.000363 0.005323 -0.001076 14 C -0.002781 4.974019 0.418644 0.418644 -0.002781 -0.002781 15 H -0.000169 0.418644 0.452661 -0.020133 0.000363 0.000363 16 H 0.000363 0.418644 -0.020133 0.452661 -0.000169 -0.000169 17 H 0.005323 -0.002781 0.000363 -0.000169 0.522143 -0.034359 18 H -0.001076 -0.002781 0.000363 -0.000169 -0.034359 0.522143 Mulliken charges: 1 1 C -0.015179 2 C -0.531396 3 H 0.177259 4 H 0.155461 5 H 0.155461 6 N 0.152691 7 C -0.015179 8 C -0.531396 9 H 0.177259 10 H 0.155461 11 H 0.155461 12 H 0.166237 13 H 0.166237 14 C -0.066983 15 H 0.183066 16 H 0.183066 17 H 0.166237 18 H 0.166237 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.317296 2 C -0.043215 6 N 0.152691 7 C 0.317296 8 C -0.043215 14 C 0.299148 APT charges: 1 1 C 0.261558 2 C -0.009611 3 H 0.058954 4 H 0.021507 5 H 0.021507 6 N -0.228991 7 C 0.261558 8 C -0.009611 9 H 0.058954 10 H 0.021507 11 H 0.021507 12 H 0.028376 13 H 0.028376 14 C 0.151575 15 H 0.128042 16 H 0.128042 17 H 0.028376 18 H 0.028376 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.318309 2 C 0.092357 6 N -0.228991 7 C 0.318309 8 C 0.092357 14 C 0.407660 Electronic spatial extent (au): = 766.3647 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.6765 Tot= 0.6765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1439 YY= -22.4483 ZZ= -28.7295 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0366 YY= 6.6589 ZZ= 0.3777 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -7.0098 XYY= -0.0000 XXY= 0.0000 XXZ= 1.4468 XZZ= -0.0000 YZZ= 0.0000 YYZ= 3.6601 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.8890 YYYY= -649.0868 ZZZZ= -168.6887 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -133.0220 XXZZ= -37.6118 YYZZ= -142.2814 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.531125787716D+02 E-N=-1.080983889134D+03 KE= 2.511451979347D+02 Symmetry A1 KE= 1.603500709520D+02 Symmetry A2 KE= 4.210544806631D+00 Symmetry B1 KE= 6.979900706136D+00 Symmetry B2 KE= 7.960468146995D+01 Exact polarizability: 48.933 0.000 74.586 -0.000 -0.000 66.965 Approx polarizability: 73.997 -0.000 87.302 -0.000 0.000 104.984 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 --- -9.9311 -0.0007 -0.0007 -0.0007 5.0507 6.2312 Low frequencies --- 70.1993 77.4561 241.7750 Diagonal vibrational polarizability: 10.7653052 2.2822325 1.6061421 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 A2 B1 A1 Frequencies -- 70.1971 77.4555 241.7750 Red. masses -- 1.7324 2.4839 2.7766 Frc consts -- 0.0050 0.0088 0.0956 IR Inten -- 0.0000 1.6769 1.0885 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.00 -0.00 -0.08 -0.00 0.00 -0.00 -0.06 -0.06 2 6 -0.07 -0.00 -0.00 0.20 -0.00 0.00 -0.00 0.08 0.19 3 1 0.01 -0.00 0.00 0.27 -0.00 0.00 0.00 -0.08 0.38 4 1 -0.20 0.07 -0.17 0.27 -0.16 0.08 -0.00 0.22 0.22 5 1 -0.20 -0.07 0.17 0.27 0.16 -0.08 0.00 0.22 0.22 6 7 -0.00 -0.00 0.00 -0.11 0.00 -0.00 0.00 0.00 -0.16 7 6 -0.17 -0.00 -0.00 -0.08 -0.00 -0.00 0.00 0.06 -0.06 8 6 0.07 -0.00 -0.00 0.20 -0.00 0.00 -0.00 -0.08 0.19 9 1 -0.01 0.00 0.00 0.27 0.00 0.00 -0.00 0.08 0.38 10 1 0.20 -0.07 -0.17 0.27 -0.16 -0.08 0.00 -0.22 0.22 11 1 0.20 0.07 0.17 0.27 0.16 0.08 -0.00 -0.22 0.22 12 1 -0.33 0.02 0.22 -0.17 0.10 0.12 -0.00 0.16 -0.07 13 1 -0.33 -0.02 -0.22 -0.17 -0.10 -0.12 0.00 0.16 -0.07 14 6 -0.00 0.00 0.00 -0.17 0.00 -0.00 -0.00 0.00 -0.16 15 1 0.10 0.00 0.00 -0.20 0.00 -0.00 -0.00 0.01 -0.16 16 1 -0.10 0.00 0.00 -0.20 0.00 -0.00 0.00 -0.01 -0.16 17 1 0.33 -0.02 0.22 -0.17 0.10 -0.12 0.00 -0.16 -0.07 18 1 0.33 0.02 -0.22 -0.17 -0.10 0.12 -0.00 -0.16 -0.07 4 5 6 B1 A2 B2 Frequencies -- 293.7665 294.5071 377.0962 Red. masses -- 1.0971 1.0456 2.6876 Frc consts -- 0.0558 0.0534 0.2252 IR Inten -- 1.2442 0.0000 2.3618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.00 -0.04 0.00 0.00 0.00 -0.02 0.07 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.14 -0.09 3 1 0.43 -0.00 -0.00 0.43 0.00 -0.00 -0.00 0.01 -0.26 4 1 -0.18 -0.19 -0.29 -0.17 -0.20 -0.28 0.00 -0.25 -0.11 5 1 -0.18 0.19 0.29 -0.17 0.20 0.28 -0.00 -0.25 -0.11 6 7 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 0.00 7 6 -0.03 -0.00 -0.00 0.04 -0.00 0.00 0.00 -0.02 -0.07 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.14 0.09 9 1 0.43 -0.00 0.00 -0.43 -0.00 -0.00 -0.00 0.01 0.26 10 1 -0.18 -0.19 0.29 0.17 0.20 -0.28 0.00 -0.25 0.11 11 1 -0.18 0.19 -0.29 0.17 -0.20 0.28 -0.00 -0.25 0.11 12 1 -0.02 0.02 -0.01 0.06 -0.01 -0.02 -0.01 0.00 -0.06 13 1 -0.02 -0.02 0.01 0.06 0.01 0.02 0.01 0.00 -0.06 14 6 0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.29 0.00 15 1 0.11 0.00 0.00 -0.06 -0.00 0.00 -0.00 0.40 0.19 16 1 0.11 0.00 -0.00 0.06 -0.00 0.00 -0.00 0.40 -0.19 17 1 -0.02 0.02 0.01 -0.06 0.01 -0.02 -0.01 0.00 0.06 18 1 -0.02 -0.02 -0.01 -0.06 -0.01 0.02 0.01 0.00 0.06 7 8 9 A1 B1 B2 Frequencies -- 406.3688 436.1091 556.2265 Red. masses -- 3.5128 2.3428 2.3316 Frc consts -- 0.3418 0.2625 0.4250 IR Inten -- 0.1630 11.5671 0.0356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 -0.04 -0.03 0.00 -0.00 0.00 0.08 0.18 2 6 0.00 0.27 -0.04 -0.03 0.00 0.00 -0.00 -0.05 0.03 3 1 -0.00 0.19 0.07 0.10 0.00 0.00 0.00 0.16 -0.21 4 1 0.00 0.34 -0.02 -0.08 -0.05 -0.09 -0.01 -0.24 -0.01 5 1 -0.00 0.34 -0.02 -0.08 0.05 0.09 0.01 -0.24 -0.01 6 7 -0.00 -0.00 0.07 0.30 0.00 0.00 -0.00 0.13 0.00 7 6 0.00 -0.18 -0.04 -0.03 -0.00 0.00 -0.00 0.08 -0.18 8 6 0.00 -0.27 -0.04 -0.03 -0.00 -0.00 -0.00 -0.05 -0.03 9 1 0.00 -0.19 0.07 0.10 -0.00 -0.00 0.00 0.16 0.21 10 1 -0.00 -0.34 -0.02 -0.08 -0.05 0.09 -0.01 -0.24 0.01 11 1 0.00 -0.34 -0.02 -0.08 0.05 -0.09 0.01 -0.24 0.01 12 1 0.00 -0.23 -0.04 -0.24 -0.13 0.30 -0.01 0.03 -0.16 13 1 -0.00 -0.23 -0.04 -0.24 0.13 -0.30 0.01 0.03 -0.16 14 6 0.00 -0.00 0.07 -0.10 -0.00 0.00 0.00 -0.13 -0.00 15 1 0.00 0.00 0.07 -0.27 -0.00 -0.00 0.00 -0.31 -0.32 16 1 -0.00 -0.00 0.07 -0.27 -0.00 0.00 0.00 -0.31 0.32 17 1 -0.00 0.23 -0.04 -0.24 -0.13 -0.30 -0.01 0.03 0.16 18 1 0.00 0.23 -0.04 -0.24 0.13 0.30 0.01 0.03 0.16 10 11 12 A2 A1 A2 Frequencies -- 674.2620 770.0205 817.2954 Red. masses -- 1.0228 2.6242 1.1065 Frc consts -- 0.2740 0.9168 0.4355 IR Inten -- 0.0000 0.8955 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.00 -0.00 -0.11 -0.17 -0.06 0.00 0.00 2 6 -0.01 -0.00 0.00 0.00 -0.04 -0.03 -0.03 0.00 0.00 3 1 -0.01 -0.00 0.00 0.00 -0.35 0.32 0.14 0.00 -0.00 4 1 -0.06 0.07 -0.06 0.01 0.24 0.04 0.11 -0.23 0.16 5 1 -0.06 -0.07 0.06 -0.01 0.24 0.04 0.11 0.23 -0.16 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.13 -0.00 -0.00 -0.00 7 6 -0.03 0.00 -0.00 0.00 0.11 -0.17 0.06 0.00 -0.00 8 6 0.01 0.00 0.00 0.00 0.04 -0.03 0.03 0.00 0.00 9 1 0.01 0.00 0.00 -0.00 0.35 0.32 -0.14 0.00 0.00 10 1 0.06 -0.07 -0.06 -0.01 -0.24 0.04 -0.11 0.23 0.16 11 1 0.06 0.07 0.06 0.01 -0.24 0.04 -0.11 -0.23 -0.16 12 1 0.12 0.00 -0.20 -0.02 -0.01 -0.12 -0.13 0.15 0.23 13 1 0.12 -0.00 0.20 0.02 -0.01 -0.12 -0.13 -0.15 -0.23 14 6 0.00 -0.00 0.00 -0.00 -0.00 0.19 -0.00 -0.00 -0.00 15 1 0.60 -0.00 0.00 0.00 0.01 0.23 0.34 0.00 0.00 16 1 -0.60 -0.00 0.00 0.00 -0.01 0.23 -0.34 0.00 -0.00 17 1 -0.12 -0.00 -0.20 0.02 0.01 -0.12 0.13 -0.15 0.23 18 1 -0.12 0.00 0.20 -0.02 0.01 -0.12 0.13 0.15 -0.23 13 14 15 B1 B2 B2 Frequencies -- 823.5457 870.4403 1003.4167 Red. masses -- 1.1806 2.8945 1.9968 Frc consts -- 0.4718 1.2921 1.1845 IR Inten -- 3.7204 15.4148 25.4627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 -0.00 -0.04 -0.15 -0.00 0.15 0.02 2 6 -0.03 0.00 -0.00 -0.00 -0.12 0.03 0.00 -0.13 0.01 3 1 0.14 0.00 -0.00 0.00 -0.28 0.21 0.00 -0.35 0.27 4 1 0.13 -0.25 0.18 0.01 0.00 0.06 0.04 0.09 0.12 5 1 0.13 0.25 -0.18 -0.01 0.00 0.06 -0.04 0.09 0.12 6 7 0.07 -0.00 0.00 0.00 0.27 0.00 0.00 -0.06 0.00 7 6 -0.06 0.00 -0.00 0.00 -0.04 0.15 -0.00 0.15 -0.02 8 6 -0.03 0.00 0.00 -0.00 -0.12 -0.03 0.00 -0.13 -0.01 9 1 0.14 0.00 0.00 -0.00 -0.28 -0.21 0.00 -0.35 -0.27 10 1 0.13 -0.25 -0.18 0.01 0.00 -0.06 0.04 0.09 -0.12 11 1 0.13 0.25 0.18 -0.01 0.00 -0.06 -0.04 0.09 -0.12 12 1 0.15 -0.18 -0.26 0.03 0.01 0.09 -0.03 0.28 0.02 13 1 0.15 0.18 0.26 -0.03 0.01 0.09 0.03 0.28 0.02 14 6 -0.00 0.00 0.00 0.00 0.08 -0.00 -0.00 -0.05 0.00 15 1 -0.04 0.00 0.00 0.00 -0.19 -0.48 0.00 0.08 0.22 16 1 -0.04 0.00 -0.00 -0.00 -0.19 0.48 0.00 0.08 -0.22 17 1 0.15 -0.18 0.26 0.03 0.01 -0.09 -0.03 0.28 -0.02 18 1 0.15 0.18 -0.26 -0.03 0.01 -0.09 0.03 0.28 -0.02 16 17 18 A1 B2 B1 Frequencies -- 1022.2794 1087.1766 1099.1032 Red. masses -- 2.1234 1.8329 1.3242 Frc consts -- 1.3074 1.2764 0.9425 IR Inten -- 1.9724 0.4749 22.4527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.17 -0.00 0.00 0.07 -0.12 0.01 0.00 -0.00 2 6 0.00 -0.14 0.02 -0.00 -0.02 0.13 -0.01 -0.00 0.00 3 1 -0.00 -0.36 0.28 -0.00 0.27 -0.21 0.03 0.00 -0.00 4 1 0.04 0.07 0.12 -0.04 -0.35 0.01 0.01 -0.01 0.02 5 1 -0.04 0.07 0.12 0.04 -0.35 0.01 0.01 0.01 -0.02 6 7 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.03 -0.00 -0.00 7 6 0.00 -0.17 -0.00 0.00 0.07 0.12 0.01 0.00 0.00 8 6 -0.00 0.14 0.02 -0.00 -0.02 -0.13 -0.01 -0.00 -0.00 9 1 0.00 0.36 0.28 -0.00 0.27 0.21 0.03 0.00 0.00 10 1 -0.04 -0.07 0.12 -0.04 -0.35 -0.01 0.01 -0.01 -0.02 11 1 0.04 -0.07 0.12 0.04 -0.35 -0.01 0.01 0.01 0.02 12 1 0.02 -0.31 -0.02 0.01 -0.01 0.12 -0.00 -0.02 0.02 13 1 -0.02 -0.31 -0.02 -0.01 -0.01 0.12 -0.00 0.02 -0.02 14 6 0.00 -0.00 -0.06 0.00 -0.04 -0.00 -0.16 -0.00 0.00 15 1 -0.00 -0.01 -0.10 -0.00 0.10 0.24 0.69 0.00 0.00 16 1 -0.00 0.01 -0.10 -0.00 0.10 -0.24 0.69 0.00 -0.00 17 1 -0.02 0.31 -0.02 0.01 -0.01 -0.12 -0.00 -0.02 -0.02 18 1 0.02 0.31 -0.02 -0.01 -0.01 -0.12 -0.00 0.02 0.02 19 20 21 A1 A2 B1 Frequencies -- 1135.3145 1146.7607 1175.0922 Red. masses -- 2.1828 1.4754 1.7137 Frc consts -- 1.6577 1.1431 1.3942 IR Inten -- 0.5698 0.0000 2.5013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 0.16 0.12 -0.00 0.00 0.13 -0.00 0.00 2 6 0.00 0.01 -0.14 -0.08 -0.00 -0.00 -0.10 -0.00 -0.00 3 1 -0.00 -0.26 0.19 0.17 -0.00 0.00 0.19 -0.00 0.00 4 1 0.05 0.37 -0.00 0.09 -0.23 0.19 0.09 -0.25 0.22 5 1 -0.05 0.37 -0.00 0.09 0.23 -0.19 0.09 0.25 -0.22 6 7 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.09 0.00 -0.00 7 6 0.00 0.08 0.16 -0.12 0.00 0.00 0.13 -0.00 -0.00 8 6 -0.00 -0.01 -0.14 0.08 0.00 -0.00 -0.10 -0.00 0.00 9 1 0.00 0.26 0.19 -0.17 0.00 0.00 0.19 -0.00 -0.00 10 1 -0.05 -0.37 -0.00 -0.09 0.23 0.19 0.09 -0.25 -0.22 11 1 0.05 -0.37 -0.00 -0.09 -0.23 -0.19 0.09 0.25 0.22 12 1 0.01 0.05 0.15 0.07 0.17 -0.28 -0.08 -0.06 0.29 13 1 -0.01 0.05 0.15 0.07 -0.17 0.28 -0.08 0.06 -0.29 14 6 -0.00 0.00 -0.08 0.00 -0.00 -0.00 0.02 -0.00 0.00 15 1 0.00 -0.00 -0.09 -0.17 0.00 -0.00 -0.03 0.00 0.00 16 1 0.00 0.00 -0.09 0.17 0.00 -0.00 -0.03 0.00 -0.00 17 1 -0.01 -0.05 0.15 -0.07 -0.17 -0.28 -0.08 -0.06 -0.29 18 1 0.01 -0.05 0.15 -0.07 0.17 0.28 -0.08 0.06 0.29 22 23 24 B2 A2 B1 Frequencies -- 1273.4810 1305.6204 1352.5403 Red. masses -- 1.7734 1.0802 1.1154 Frc consts -- 1.6945 1.0849 1.2022 IR Inten -- 0.4328 0.0000 9.4330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 -0.01 -0.04 0.06 0.00 0.00 -0.04 0.00 -0.00 3 1 -0.00 -0.07 0.03 -0.08 0.00 -0.00 0.05 -0.00 0.00 4 1 0.02 0.08 0.01 -0.03 0.11 -0.11 0.02 -0.08 0.08 5 1 -0.02 0.08 0.01 -0.03 -0.11 0.11 0.02 0.08 -0.08 6 7 0.00 0.19 -0.00 -0.00 -0.00 0.00 0.07 0.00 -0.00 7 6 -0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 -0.01 0.04 -0.06 0.00 -0.00 -0.04 0.00 0.00 9 1 -0.00 -0.07 -0.03 0.08 0.00 0.00 0.05 -0.00 -0.00 10 1 0.02 0.08 -0.01 0.03 -0.11 -0.11 0.02 -0.08 -0.08 11 1 -0.02 0.08 -0.01 0.03 0.11 0.11 0.02 0.08 0.08 12 1 0.03 -0.22 -0.05 -0.01 0.47 -0.03 0.01 0.48 -0.07 13 1 -0.03 -0.22 -0.05 -0.01 -0.47 0.03 0.01 -0.48 0.07 14 6 -0.00 -0.14 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 0.00 0.17 0.56 -0.06 -0.00 -0.00 -0.01 -0.00 -0.00 16 1 0.00 0.17 -0.56 0.06 -0.00 0.00 -0.01 -0.00 0.00 17 1 0.03 -0.22 0.05 0.01 -0.47 -0.03 0.01 0.48 0.07 18 1 -0.03 -0.22 0.05 0.01 0.47 0.03 0.01 -0.48 -0.07 25 26 27 B2 A1 A1 Frequencies -- 1384.4616 1391.8726 1424.7007 Red. masses -- 1.3513 1.3759 1.2062 Frc consts -- 1.5260 1.5705 1.4425 IR Inten -- 15.9817 12.1488 0.1865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.00 -0.00 0.11 0.01 0.00 -0.00 -0.00 2 6 -0.00 0.01 0.03 0.00 -0.02 -0.03 0.00 0.08 -0.04 3 1 0.00 0.08 -0.05 0.00 -0.07 0.04 -0.00 -0.27 0.35 4 1 -0.07 0.01 -0.09 0.09 0.01 0.11 0.08 -0.34 0.02 5 1 0.07 0.01 -0.09 -0.09 0.01 0.11 -0.08 -0.34 0.02 6 7 0.00 0.05 -0.00 -0.00 -0.00 -0.05 -0.00 0.00 0.03 7 6 0.00 -0.11 -0.00 0.00 -0.11 0.01 -0.00 0.00 -0.00 8 6 -0.00 0.01 -0.03 0.00 0.02 -0.03 -0.00 -0.08 -0.04 9 1 -0.00 0.08 0.05 -0.00 0.07 0.04 0.00 0.27 0.35 10 1 -0.07 0.01 0.09 -0.09 -0.01 0.11 -0.08 0.34 0.02 11 1 0.07 0.01 0.09 0.09 -0.01 0.11 0.08 0.34 0.02 12 1 -0.00 0.46 -0.07 0.02 0.45 -0.08 -0.03 0.02 0.05 13 1 0.00 0.46 -0.07 -0.02 0.45 -0.08 0.03 0.02 0.05 14 6 -0.00 -0.04 0.00 0.00 0.00 0.07 -0.00 -0.00 -0.00 15 1 0.00 0.04 0.15 -0.00 0.05 0.16 -0.00 -0.10 -0.18 16 1 0.00 0.04 -0.15 0.00 -0.05 0.16 0.00 0.10 -0.18 17 1 -0.00 0.46 0.07 -0.02 -0.45 -0.08 0.03 -0.02 0.05 18 1 0.00 0.46 0.07 0.02 -0.45 -0.08 -0.03 -0.02 0.05 28 29 30 B2 B2 A1 Frequencies -- 1428.9463 1475.3000 1477.4193 Red. masses -- 1.2205 1.0893 1.1659 Frc consts -- 1.4683 1.3969 1.4994 IR Inten -- 17.5556 0.8194 1.8580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.00 -0.02 0.05 -0.00 -0.04 0.05 2 6 0.00 -0.09 0.04 0.00 0.01 -0.01 -0.00 0.03 -0.02 3 1 -0.00 0.27 -0.36 -0.00 0.02 -0.02 0.00 -0.02 0.04 4 1 -0.10 0.36 -0.03 0.04 -0.01 0.05 0.09 -0.10 0.09 5 1 0.10 0.36 -0.03 -0.04 -0.01 0.05 -0.09 -0.10 0.09 6 7 0.00 -0.01 -0.00 0.00 0.03 -0.00 0.00 -0.00 -0.06 7 6 -0.00 0.01 0.01 0.00 -0.02 -0.05 0.00 0.04 0.05 8 6 0.00 -0.09 -0.04 0.00 0.01 0.01 0.00 -0.03 -0.02 9 1 -0.00 0.27 0.36 -0.00 0.02 0.02 -0.00 0.02 0.04 10 1 -0.10 0.36 0.03 0.04 -0.01 -0.05 -0.09 0.10 0.09 11 1 0.10 0.36 0.03 -0.04 -0.01 -0.05 0.09 0.10 0.09 12 1 -0.01 -0.04 0.02 -0.31 0.02 0.39 0.23 -0.15 -0.26 13 1 0.01 -0.04 0.02 0.31 0.02 0.39 -0.23 -0.15 -0.26 14 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 15 1 -0.00 -0.01 -0.03 0.00 0.00 0.02 0.00 0.20 0.35 16 1 -0.00 -0.01 0.03 0.00 0.00 -0.02 -0.00 -0.20 0.35 17 1 -0.01 -0.04 -0.02 -0.31 0.02 -0.39 -0.23 0.15 -0.26 18 1 0.01 -0.04 -0.02 0.31 0.02 -0.39 0.23 0.15 -0.26 31 32 33 A1 A2 B1 Frequencies -- 1497.7104 1499.0558 1499.2082 Red. masses -- 1.0811 1.0363 1.0358 Frc consts -- 1.4288 1.3720 1.3716 IR Inten -- 47.1029 0.0000 29.7026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.04 -0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.00 0.01 -0.02 -0.03 -0.00 0.00 -0.03 -0.00 0.00 3 1 0.00 0.05 -0.07 0.49 -0.00 0.00 0.49 -0.00 0.00 4 1 0.17 -0.04 0.21 0.04 0.33 0.13 0.03 0.33 0.13 5 1 -0.17 -0.04 0.21 0.04 -0.33 -0.13 0.03 -0.33 -0.13 6 7 -0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.00 0.01 -0.04 0.01 -0.00 0.00 -0.01 0.00 -0.00 8 6 0.00 -0.01 -0.02 0.03 0.00 0.00 -0.03 -0.00 -0.00 9 1 -0.00 -0.05 -0.07 -0.49 0.00 0.00 0.49 -0.00 -0.00 10 1 -0.17 0.04 0.21 -0.04 -0.33 0.13 0.03 0.33 -0.13 11 1 0.17 0.04 0.21 -0.04 0.33 -0.13 0.03 -0.33 0.13 12 1 -0.20 -0.07 0.26 0.00 0.02 0.02 -0.00 -0.02 -0.02 13 1 0.20 -0.07 0.26 0.00 -0.02 -0.02 -0.00 0.02 0.02 14 6 -0.00 0.00 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 15 1 -0.00 0.18 0.28 -0.01 -0.00 -0.00 -0.02 0.00 0.00 16 1 0.00 -0.18 0.28 0.01 0.00 -0.00 -0.02 -0.00 0.00 17 1 0.20 0.07 0.26 -0.00 -0.02 0.02 -0.00 -0.02 0.02 18 1 -0.20 0.07 0.26 -0.00 0.02 -0.02 -0.00 0.02 -0.02 34 35 36 B2 A1 A1 Frequencies -- 1504.2091 1512.6779 1749.5465 Red. masses -- 1.0537 1.0712 4.7336 Frc consts -- 1.4047 1.4441 8.5367 IR Inten -- 6.0933 10.9038 6.1098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.02 0.00 0.02 0.01 0.00 0.03 -0.02 2 6 -0.00 -0.00 -0.04 0.00 0.01 0.02 -0.00 -0.00 0.01 3 1 0.00 0.14 -0.18 -0.00 -0.14 0.18 0.00 0.00 -0.01 4 1 0.28 -0.00 0.37 -0.21 -0.03 -0.30 -0.01 0.00 -0.01 5 1 -0.28 -0.00 0.37 0.21 -0.03 -0.30 0.01 0.00 -0.01 6 7 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.00 0.00 0.39 7 6 -0.00 -0.02 0.02 -0.00 -0.02 0.01 -0.00 -0.03 -0.02 8 6 -0.00 -0.00 0.04 -0.00 -0.01 0.02 0.00 0.00 0.01 9 1 0.00 0.14 0.18 0.00 0.14 0.18 -0.00 -0.00 -0.01 10 1 0.28 -0.00 -0.37 0.21 0.03 -0.30 0.01 -0.00 -0.01 11 1 -0.28 -0.00 -0.37 -0.21 0.03 -0.30 -0.01 -0.00 -0.01 12 1 0.04 0.07 -0.05 -0.07 0.02 0.11 0.09 0.22 -0.16 13 1 -0.04 0.07 -0.05 0.07 0.02 0.11 -0.09 0.22 -0.16 14 6 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.39 15 1 -0.00 -0.00 -0.00 0.00 0.19 0.33 -0.00 0.38 0.18 16 1 -0.00 -0.00 0.00 -0.00 -0.19 0.33 0.00 -0.38 0.18 17 1 0.04 0.07 0.05 0.07 -0.02 0.11 -0.09 -0.22 -0.16 18 1 -0.04 0.07 0.05 -0.07 -0.02 0.11 0.09 -0.22 -0.16 37 38 39 B2 A1 B2 Frequencies -- 3041.6756 3042.2577 3055.0234 Red. masses -- 1.0384 1.0374 1.0573 Frc consts -- 5.6603 5.6571 5.8143 IR Inten -- 0.7758 5.4075 6.5549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.01 0.05 2 6 -0.00 -0.03 0.02 0.00 -0.03 0.02 -0.00 -0.01 0.00 3 1 -0.00 0.22 0.20 0.00 0.23 0.21 0.00 0.09 0.09 4 1 0.36 0.04 -0.24 0.36 0.04 -0.25 0.07 0.01 -0.05 5 1 -0.36 0.04 -0.24 -0.36 0.04 -0.25 -0.07 0.01 -0.05 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.05 8 6 -0.00 -0.03 -0.02 -0.00 0.03 0.02 -0.00 -0.01 -0.00 9 1 -0.00 0.22 -0.20 -0.00 -0.23 0.21 0.00 0.09 -0.09 10 1 0.36 0.04 0.24 -0.36 -0.04 -0.25 0.07 0.01 0.05 11 1 -0.36 0.04 0.24 0.36 -0.04 -0.25 -0.07 0.01 0.05 12 1 -0.09 -0.01 -0.07 0.05 0.00 0.04 0.40 0.03 0.27 13 1 0.09 -0.01 -0.07 -0.05 0.00 0.04 -0.40 0.03 0.27 14 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 16 1 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 17 1 -0.09 -0.01 0.07 -0.05 -0.00 0.04 0.40 0.03 -0.27 18 1 0.09 -0.01 0.07 0.05 -0.00 0.04 -0.40 0.03 -0.27 40 41 42 A1 A2 B1 Frequencies -- 3064.5593 3088.9521 3095.9287 Red. masses -- 1.0590 1.1062 1.1055 Frc consts -- 5.8598 6.2185 6.2432 IR Inten -- 0.4006 0.0000 1.9957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.05 0.06 -0.00 -0.00 -0.06 0.00 0.00 2 6 -0.00 0.01 0.00 -0.03 -0.00 -0.00 0.04 0.00 -0.00 3 1 0.00 -0.08 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.00 4 1 -0.03 -0.00 0.02 0.18 0.02 -0.13 -0.23 -0.02 0.16 5 1 0.03 -0.00 0.02 0.18 -0.02 0.13 -0.23 0.02 -0.16 6 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 0.00 -0.01 -0.05 -0.06 0.00 -0.00 -0.06 0.00 0.00 8 6 0.00 -0.01 0.00 0.03 0.00 -0.00 0.04 0.00 0.00 9 1 -0.00 0.08 -0.07 0.01 -0.00 0.00 0.01 -0.00 0.00 10 1 0.03 0.00 0.02 -0.18 -0.02 -0.13 -0.23 -0.02 -0.16 11 1 -0.03 0.00 0.02 -0.18 0.02 0.13 -0.23 0.02 0.16 12 1 0.40 0.03 0.28 0.36 0.03 0.27 0.33 0.03 0.25 13 1 -0.40 0.03 0.28 0.36 -0.03 -0.27 0.33 -0.03 -0.25 14 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 1 -0.40 -0.03 0.28 -0.36 -0.03 0.27 0.33 0.03 -0.25 18 1 0.40 -0.03 0.28 -0.36 0.03 -0.27 0.33 -0.03 0.25 43 44 45 A2 B2 A1 Frequencies -- 3115.9666 3116.0487 3116.0520 Red. masses -- 1.1053 1.1000 1.0999 Frc consts -- 6.3232 6.2930 6.2922 IR Inten -- 0.0000 0.1710 1.6814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 2 6 -0.06 0.00 0.00 -0.00 -0.04 -0.05 -0.00 -0.03 -0.05 3 1 -0.01 -0.00 -0.00 -0.00 0.47 0.41 -0.00 0.47 0.41 4 1 0.36 0.04 -0.26 -0.19 -0.03 0.12 -0.19 -0.03 0.12 5 1 0.36 -0.04 0.26 0.19 -0.03 0.12 0.19 -0.03 0.12 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 8 6 0.06 -0.00 0.00 -0.00 -0.04 0.05 0.00 0.03 -0.05 9 1 0.01 0.00 -0.00 -0.00 0.47 -0.41 0.00 -0.47 0.41 10 1 -0.36 -0.04 -0.26 -0.19 -0.03 -0.12 0.19 0.03 0.12 11 1 -0.36 0.04 0.26 0.19 -0.03 -0.12 -0.19 0.03 0.12 12 1 -0.17 -0.02 -0.13 -0.04 -0.00 -0.03 0.04 0.00 0.03 13 1 -0.17 0.02 0.13 0.04 -0.00 -0.03 -0.04 0.00 0.03 14 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 16 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 17 1 0.17 0.02 -0.13 -0.04 -0.00 0.03 -0.04 -0.00 0.03 18 1 0.17 -0.02 0.13 0.04 -0.00 0.03 0.04 -0.00 0.03 46 47 48 B1 A1 B2 Frequencies -- 3117.9298 3166.3352 3274.8466 Red. masses -- 1.1052 1.0575 1.1245 Frc consts -- 6.3301 6.2467 7.1054 IR Inten -- 8.0155 4.6132 10.4018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 1 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 4 1 0.33 0.04 -0.24 0.01 -0.00 -0.01 0.00 -0.00 -0.00 5 1 0.33 -0.04 0.24 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 7 6 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 -0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 10 1 0.33 0.04 0.24 -0.01 0.00 -0.01 0.00 -0.00 0.00 11 1 0.33 -0.04 -0.24 0.01 0.00 -0.01 -0.00 -0.00 0.00 12 1 0.22 0.02 0.17 0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.22 -0.02 -0.17 -0.01 0.00 0.01 -0.00 0.00 0.00 14 6 0.00 0.00 -0.00 0.00 0.00 0.07 -0.00 -0.10 -0.00 15 1 -0.00 -0.00 0.00 0.00 0.61 -0.35 0.00 0.61 -0.35 16 1 -0.00 -0.00 -0.00 -0.00 -0.61 -0.35 0.00 0.61 0.35 17 1 0.22 0.02 -0.17 -0.01 -0.00 0.01 0.00 0.00 -0.00 18 1 0.22 -0.02 0.17 0.01 -0.00 0.01 -0.00 0.00 -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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 86.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 210.370193 924.197280 1089.413483 X -0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.41172 0.09372 0.07951 Rotational constants (GHZ): 8.57888 1.95277 1.65662 Zero-point vibrational energy 439331.8 (Joules/Mol) 105.00281 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.00 111.44 347.86 422.66 423.73 (Kelvin) 542.56 584.67 627.46 800.29 970.11 1107.89 1175.91 1184.90 1252.37 1443.69 1470.83 1564.20 1581.36 1633.46 1649.93 1690.70 1832.26 1878.50 1946.00 1991.93 2002.59 2049.83 2055.94 2122.63 2125.68 2154.87 2156.81 2157.03 2164.22 2176.41 2517.21 4376.29 4377.13 4395.50 4409.22 4444.31 4454.35 4483.18 4483.30 4483.30 4486.01 4555.65 4711.77 Zero-point correction= 0.167333 (Hartree/Particle) Thermal correction to Energy= 0.174885 Thermal correction to Enthalpy= 0.175829 Thermal correction to Gibbs Free Energy= 0.136534 Sum of electronic and zero-point Energies= -252.167861 Sum of electronic and thermal Energies= -252.160309 Sum of electronic and thermal Enthalpies= -252.159365 Sum of electronic and thermal Free Energies= -252.198660 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.742 27.315 82.704 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.272 Rotational 0.889 2.981 25.474 Vibrational 107.964 21.353 17.958 Vibration 1 0.598 1.968 4.148 Vibration 2 0.599 1.964 3.954 Vibration 3 0.658 1.776 1.790 Vibration 4 0.689 1.685 1.452 Vibration 5 0.689 1.684 1.448 Vibration 6 0.748 1.519 1.051 Vibration 7 0.771 1.456 0.940 Vibration 8 0.797 1.391 0.839 Vibration 9 0.912 1.126 0.531 Q Log10(Q) Ln(Q) Total Bot 0.158103D-62 -62.801059 -144.604783 Total V=0 0.146737D+15 14.166540 32.619663 Vib (Bot) 0.611249D-75 -75.213782 -173.186132 Vib (Bot) 1 0.293797D+01 0.468048 1.077720 Vib (Bot) 2 0.265989D+01 0.424864 0.978285 Vib (Bot) 3 0.810346D+00 -0.091329 -0.210294 Vib (Bot) 4 0.649626D+00 -0.187337 -0.431359 Vib (Bot) 5 0.647727D+00 -0.188608 -0.434285 Vib (Bot) 6 0.480438D+00 -0.318362 -0.733056 Vib (Bot) 7 0.436553D+00 -0.359963 -0.828847 Vib (Bot) 8 0.397618D+00 -0.400534 -0.922263 Vib (Bot) 9 0.280448D+00 -0.552147 -1.271366 Vib (V=0) 0.567306D+02 1.753817 4.038314 Vib (V=0) 1 0.348022D+01 0.541606 1.247095 Vib (V=0) 2 0.320648D+01 0.506028 1.165173 Vib (V=0) 3 0.145219D+01 0.162023 0.373071 Vib (V=0) 4 0.131976D+01 0.120496 0.277453 Vib (V=0) 5 0.131826D+01 0.120001 0.276313 Vib (V=0) 6 0.119341D+01 0.076791 0.176817 Vib (V=0) 7 0.116376D+01 0.065864 0.151657 Vib (V=0) 8 0.113883D+01 0.056458 0.129999 Vib (V=0) 9 0.107328D+01 0.030714 0.070720 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.314004D+08 7.496936 17.262332 Rotational 0.823733D+05 4.915786 11.319017 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020562 -0.000000000 0.000061186 2 6 0.000096596 0.000000000 -0.000061318 3 1 -0.000049593 0.000000000 -0.000024640 4 1 -0.000020428 0.000016164 0.000005656 5 1 -0.000020428 -0.000016164 0.000005656 6 7 0.000020975 0.000000000 -0.000017933 7 6 -0.000057246 0.000000000 -0.000029823 8 6 0.000075588 0.000000000 -0.000085891 9 1 0.000016631 -0.000000000 0.000052820 10 1 -0.000008763 -0.000016164 0.000019300 11 1 -0.000008763 0.000016164 0.000019300 12 1 -0.000000817 0.000008525 -0.000014102 13 1 -0.000000817 -0.000008525 -0.000014102 14 6 -0.000134437 -0.000000000 0.000114937 15 1 -0.000005070 0.000000000 -0.000049794 16 1 0.000048401 -0.000000000 0.000012748 17 1 0.000013804 -0.000008525 0.000002999 18 1 0.000013804 0.000008525 0.000002999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134437 RMS 0.000038881 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119864 RMS 0.000025818 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 --- 0.00092 0.00226 0.00448 0.00535 0.01715 Eigenvalues --- 0.02896 0.04092 0.04120 0.04251 0.04254 Eigenvalues --- 0.04380 0.04414 0.04729 0.04785 0.05440 Eigenvalues --- 0.08153 0.08594 0.10910 0.11912 0.12096 Eigenvalues --- 0.12424 0.12463 0.13568 0.14142 0.15688 Eigenvalues --- 0.16484 0.16692 0.19421 0.23004 0.24324 Eigenvalues --- 0.26914 0.28744 0.29729 0.32846 0.33120 Eigenvalues --- 0.33302 0.33576 0.33608 0.33730 0.33760 Eigenvalues --- 0.34017 0.34496 0.34564 0.34667 0.35771 Eigenvalues --- 0.37356 0.40963 0.72291 Angle between quadratic step and forces= 36.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021920 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.77D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86249 -0.00007 0.00000 -0.00024 -0.00024 2.86225 R2 2.82591 0.00005 0.00000 0.00014 0.00014 2.82605 R3 2.06356 0.00001 0.00000 0.00003 0.00003 2.06359 R4 2.06356 0.00001 0.00000 0.00003 0.00003 2.06359 R5 2.06123 -0.00005 0.00000 -0.00016 -0.00016 2.06106 R6 2.06265 0.00002 0.00000 0.00008 0.00008 2.06273 R7 2.06265 0.00002 0.00000 0.00008 0.00008 2.06273 R8 2.82591 0.00005 0.00000 0.00014 0.00014 2.82605 R9 2.40180 0.00012 0.00000 0.00015 0.00015 2.40195 R10 2.86249 -0.00007 0.00000 -0.00024 -0.00024 2.86225 R11 2.06356 0.00001 0.00000 0.00003 0.00003 2.06359 R12 2.06356 0.00001 0.00000 0.00003 0.00003 2.06359 R13 2.06123 -0.00005 0.00000 -0.00016 -0.00016 2.06106 R14 2.06265 0.00002 0.00000 0.00008 0.00008 2.06273 R15 2.06265 0.00002 0.00000 0.00008 0.00008 2.06273 R16 2.04358 -0.00005 0.00000 -0.00013 -0.00013 2.04345 R17 2.04358 -0.00005 0.00000 -0.00013 -0.00013 2.04345 A1 2.01967 0.00003 0.00000 0.00011 0.00011 2.01978 A2 1.94305 -0.00002 0.00000 -0.00006 -0.00006 1.94299 A3 1.94305 -0.00002 0.00000 -0.00006 -0.00006 1.94299 A4 1.83832 -0.00000 0.00000 0.00002 0.00002 1.83833 A5 1.83832 -0.00000 0.00000 0.00002 0.00002 1.83833 A6 1.87157 0.00000 0.00000 -0.00002 -0.00002 1.87154 A7 1.87859 -0.00002 0.00000 -0.00007 -0.00007 1.87852 A8 1.96354 -0.00001 0.00000 -0.00004 -0.00004 1.96351 A9 1.96354 -0.00001 0.00000 -0.00004 -0.00004 1.96351 A10 1.87017 0.00002 0.00000 0.00014 0.00014 1.87030 A11 1.87017 0.00002 0.00000 0.00014 0.00014 1.87030 A12 1.91271 0.00000 0.00000 -0.00011 -0.00011 1.91261 A13 1.98923 -0.00006 0.00000 -0.00020 -0.00020 1.98903 A14 2.14698 0.00003 0.00000 0.00010 0.00010 2.14708 A15 2.14698 0.00003 0.00000 0.00010 0.00010 2.14708 A16 2.01967 0.00003 0.00000 0.00011 0.00011 2.01978 A17 1.83832 -0.00000 0.00000 0.00002 0.00002 1.83833 A18 1.83832 -0.00000 0.00000 0.00002 0.00002 1.83833 A19 1.94305 -0.00002 0.00000 -0.00006 -0.00006 1.94299 A20 1.94305 -0.00002 0.00000 -0.00006 -0.00006 1.94299 A21 1.87157 0.00000 0.00000 -0.00002 -0.00002 1.87154 A22 1.87859 -0.00002 0.00000 -0.00007 -0.00007 1.87852 A23 1.96354 -0.00001 0.00000 -0.00004 -0.00004 1.96351 A24 1.96354 -0.00001 0.00000 -0.00004 -0.00004 1.96351 A25 1.87017 0.00002 0.00000 0.00014 0.00014 1.87030 A26 1.87017 0.00002 0.00000 0.00014 0.00014 1.87030 A27 1.91271 0.00000 0.00000 -0.00011 -0.00011 1.91261 A28 2.09492 -0.00000 0.00000 -0.00006 -0.00006 2.09486 A29 2.09492 -0.00000 0.00000 -0.00006 -0.00006 2.09486 A30 2.09334 0.00001 0.00000 0.00012 0.00012 2.09346 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.08528 0.00000 0.00000 0.00010 0.00010 -1.08518 D3 1.08528 -0.00000 0.00000 -0.00010 -0.00010 1.08518 D4 1.04367 -0.00001 0.00000 -0.00005 -0.00005 1.04362 D5 3.09998 -0.00000 0.00000 0.00005 0.00005 3.10003 D6 -1.01264 -0.00001 0.00000 -0.00015 -0.00015 -1.01279 D7 -1.04367 0.00001 0.00000 0.00005 0.00005 -1.04362 D8 1.01264 0.00001 0.00000 0.00015 0.00015 1.01279 D9 -3.09998 0.00000 0.00000 -0.00005 -0.00005 -3.10003 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.98769 -0.00000 0.00000 0.00001 0.00001 -0.98769 D13 2.15390 -0.00000 0.00000 0.00001 0.00001 2.15391 D14 0.98769 0.00000 0.00000 -0.00001 -0.00001 0.98769 D15 -2.15390 0.00000 0.00000 -0.00001 -0.00001 -2.15391 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.98769 -0.00000 0.00000 0.00001 0.00001 -0.98769 D18 0.98769 0.00000 0.00000 -0.00001 -0.00001 0.98769 D19 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D20 2.15390 -0.00000 0.00000 0.00001 0.00001 2.15391 D21 -2.15390 0.00000 0.00000 -0.00001 -0.00001 -2.15391 D22 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D27 -1.08528 0.00000 0.00000 0.00010 0.00010 -1.08518 D28 1.08528 -0.00000 0.00000 -0.00010 -0.00010 1.08518 D29 1.04367 -0.00001 0.00000 -0.00005 -0.00005 1.04362 D30 3.09998 -0.00000 0.00000 0.00005 0.00005 3.10003 D31 -1.01264 -0.00001 0.00000 -0.00015 -0.00015 -1.01279 D32 -1.04367 0.00001 0.00000 0.00005 0.00005 -1.04362 D33 1.01264 0.00001 0.00000 0.00015 0.00015 1.01279 D34 -3.09998 0.00000 0.00000 -0.00005 -0.00005 -3.10003 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000847 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-7.786479D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4954 -DE/DX = 0.0 ! ! R3 R(1,17) 1.092 -DE/DX = 0.0 ! ! R4 R(1,18) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0908 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0915 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4954 -DE/DX = 0.0 ! ! R9 R(6,14) 1.271 -DE/DX = 0.0001 ! ! R10 R(7,8) 1.5148 -DE/DX = -0.0001 ! ! R11 R(7,12) 1.092 -DE/DX = 0.0 ! ! R12 R(7,13) 1.092 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0908 -DE/DX = -0.0001 ! ! R14 R(8,10) 1.0915 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0915 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0814 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.7186 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.3285 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.3285 -DE/DX = 0.0 ! ! A4 A(6,1,17) 105.3279 -DE/DX = 0.0 ! ! A5 A(6,1,18) 105.3279 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.2329 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.6354 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.5027 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.5027 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.1527 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.1527 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.5903 -DE/DX = 0.0 ! ! A13 A(1,6,7) 113.9745 -DE/DX = -0.0001 ! ! A14 A(1,6,14) 123.0127 -DE/DX = 0.0 ! ! A15 A(7,6,14) 123.0127 -DE/DX = 0.0 ! ! A16 A(6,7,8) 115.7186 -DE/DX = 0.0 ! ! A17 A(6,7,12) 105.3279 -DE/DX = 0.0 ! ! A18 A(6,7,13) 105.3279 -DE/DX = 0.0 ! ! A19 A(8,7,12) 111.3285 -DE/DX = 0.0 ! ! A20 A(8,7,13) 111.3285 -DE/DX = 0.0 ! ! A21 A(12,7,13) 107.2329 -DE/DX = 0.0 ! ! A22 A(7,8,9) 107.6354 -DE/DX = 0.0 ! ! A23 A(7,8,10) 112.5027 -DE/DX = 0.0 ! ! A24 A(7,8,11) 112.5027 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.1527 -DE/DX = 0.0 ! ! A26 A(9,8,11) 107.1527 -DE/DX = 0.0 ! ! A27 A(10,8,11) 109.5903 -DE/DX = 0.0 ! ! A28 A(6,14,15) 120.0303 -DE/DX = 0.0 ! ! A29 A(6,14,16) 120.0303 -DE/DX = 0.0 ! ! A30 A(15,14,16) 119.9394 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.1822 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 62.1822 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 59.7979 -DE/DX = 0.0 ! ! D5 D(17,1,2,4) 177.6158 -DE/DX = 0.0 ! ! D6 D(17,1,2,5) -58.0199 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -59.7979 -DE/DX = 0.0 ! ! D8 D(18,1,2,4) 58.0199 -DE/DX = 0.0 ! ! D9 D(18,1,2,5) -177.6158 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) 0.0 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) -56.5906 -DE/DX = 0.0 ! ! D13 D(17,1,6,14) 123.4094 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) 56.5906 -DE/DX = 0.0 ! ! D15 D(18,1,6,14) -123.4094 -DE/DX = 0.0 ! ! D16 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D17 D(1,6,7,12) -56.5906 -DE/DX = 0.0 ! ! D18 D(1,6,7,13) 56.5906 -DE/DX = 0.0 ! ! D19 D(14,6,7,8) 0.0 -DE/DX = 0.0 ! ! D20 D(14,6,7,12) 123.4094 -DE/DX = 0.0 ! ! D21 D(14,6,7,13) -123.4094 -DE/DX = 0.0 ! ! D22 D(1,6,14,15) 0.0 -DE/DX = 0.0 ! ! D23 D(1,6,14,16) 180.0 -DE/DX = 0.0 ! ! D24 D(7,6,14,15) 180.0 -DE/DX = 0.0 ! ! D25 D(7,6,14,16) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) -62.1822 -DE/DX = 0.0 ! ! D28 D(6,7,8,11) 62.1822 -DE/DX = 0.0 ! ! D29 D(12,7,8,9) 59.7979 -DE/DX = 0.0 ! ! D30 D(12,7,8,10) 177.6158 -DE/DX = 0.0 ! ! D31 D(12,7,8,11) -58.0199 -DE/DX = 0.0 ! ! D32 D(13,7,8,9) -59.7979 -DE/DX = 0.0 ! ! D33 D(13,7,8,10) 58.0199 -DE/DX = 0.0 ! ! D34 D(13,7,8,11) -177.6158 -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 0.266174D+00 0.676548D+00 0.225672D+01 x -0.202314D+00 -0.514230D+00 -0.171529D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.172968D+00 0.439641D+00 0.146648D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.634946D+02 0.940893D+01 0.104688D+02 aniso 0.228184D+02 0.338133D+01 0.376224D+01 xx 0.701833D+02 0.104001D+02 0.115717D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.489326D+02 0.725106D+01 0.806789D+01 zx 0.376416D+01 0.557791D+00 0.620627D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.713679D+02 0.105756D+02 0.117670D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.11789203 0.00000001 0.21096770 6 2.32880499 -0.00000002 1.69674938 1 3.88216545 -0.00000003 0.34186106 1 2.54198817 1.68538306 2.86660487 1 2.54198814 -1.68538309 2.86660487 7 -2.48755726 0.00000003 1.75059511 6 -4.85722249 0.00000005 0.21096770 6 -7.30391951 0.00000007 1.69674938 1 -8.85727997 0.00000009 0.34186106 1 -7.51710269 -1.68538300 2.86660487 1 -7.51710266 1.68538315 2.86660487 1 -4.71761062 1.66129746 -1.00512280 1 -4.71761065 -1.66129737 -1.00512280 6 -2.48755726 0.00000003 4.15239474 1 -0.71830895 0.00000001 5.17511917 1 -4.25680558 0.00000005 5.17511917 1 -0.25750390 -1.66129741 -1.00512280 1 -0.25750387 1.66129742 -1.00512280 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.266174D+00 0.676548D+00 0.225672D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.266174D+00 0.676548D+00 0.225672D+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 0.634946D+02 0.940893D+01 0.104688D+02 aniso 0.228184D+02 0.338133D+01 0.376224D+01 xx 0.745861D+02 0.110525D+02 0.122976D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.489326D+02 0.725106D+01 0.806789D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.669651D+02 0.992321D+01 0.110411D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H12N1(1+)\ESSELMAN\14 -Jan-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C5H12N(+1) N-ethyl-N-methyleneethanaminium\\1,1\C,-0 .1253949048,0.0000000033,0.0251283955\C,0.1183570773,-0.0000000128,1.5 201545678\H,1.1974780767,-0.0000000194,1.679029824\H,-0.2788700886,0.8 918662994,2.0081847004\H,-0.2788700969,-0.8918663309,2.0081846825\N,-1 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I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 9 minutes 24.3 seconds. Elapsed time: 0 days 0 hours 9 minutes 25.6 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 07:29:43 2025.