Entering Link 1 = C:\G09W\l1.exe PID= 6100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 09, 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, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Dec-2012 ****************************************** %chk=H:\New folder\part 2\NCH34_opt.chk ----------------------------------------- # opt rb3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- N(CH3)4+ optimisation --------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -2.30236 0.40172 1.2574 H -2.65741 1.4111 1.25643 H -2.66063 -0.10154 2.13105 H -1.23236 0.40002 1.25838 C -4.3557 -0.32421 0. H -4.71235 0.6846 0.00038 H -4.71237 -0.82829 -0.87384 H -4.71237 -0.82894 0.87346 C -2.30238 -1.77616 0. H -2.65926 -2.28064 -0.87352 H -1.23238 -1.77618 -0.00025 H -2.65885 -2.28049 0.87378 C -2.30236 0.40172 -1.2574 H -1.23236 0.40188 -1.25731 H -2.65887 -0.10279 -2.13106 H -2.65917 1.41048 -1.2575 N -2.8157 -0.32423 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.1111 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 179.8889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.1111 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9786 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0214 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0214 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9786 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9786 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9786 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9855 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9856 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0144 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0144 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9856 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9856 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9856 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0144 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9856 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9888 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 179.9888 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0112 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0112 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 59.9888 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0112 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 59.9888 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 179.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302357 0.401724 1.257405 2 1 0 -2.657414 1.411097 1.256427 3 1 0 -2.660626 -0.101544 2.131055 4 1 0 -1.232359 0.400018 1.258384 5 6 0 -4.355700 -0.324213 0.000000 6 1 0 -4.712354 0.684597 0.000377 7 1 0 -4.712372 -0.828285 -0.873840 8 1 0 -4.712373 -0.828938 0.873463 9 6 0 -2.302384 -1.776164 0.000000 10 1 0 -2.659265 -2.280636 -0.873524 11 1 0 -1.232384 -1.776177 -0.000254 12 1 0 -2.658849 -2.280490 0.873778 13 6 0 -2.302357 0.401724 -1.257405 14 1 0 -1.232357 0.401882 -1.257306 15 1 0 -2.658869 -0.102789 -2.131056 16 1 0 -2.659173 1.410477 -1.257504 17 7 0 -2.815700 -0.324232 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.733878 2.732078 3.444313 0.000000 6 H 2.732804 2.515600 3.060619 3.711324 1.070000 7 H 3.444314 3.711567 3.710418 4.262112 1.070000 8 H 2.733151 3.063866 2.514021 3.710659 1.070000 9 C 2.514809 3.444313 2.733877 2.732078 2.514810 10 H 3.444314 4.262111 3.711595 3.710390 2.732861 11 H 2.733094 3.710617 3.063780 2.513959 3.444314 12 H 2.732860 3.711366 2.515661 3.060705 2.733095 13 C 2.514810 2.732078 3.444314 2.733879 2.514809 14 H 2.732887 3.060745 3.711385 2.515690 3.444314 15 H 3.444314 3.710377 4.262111 3.711610 2.733068 16 H 2.733069 2.513932 3.710599 3.063742 2.732887 17 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444314 2.733151 2.732805 0.000000 10 H 3.710995 2.514870 3.061804 1.070000 0.000000 11 H 4.262112 3.711060 3.710925 1.070000 1.747303 12 H 3.710990 3.062682 2.514749 1.070000 1.747303 13 C 2.733151 2.732804 3.444314 2.514809 2.733094 14 H 3.711074 3.710911 4.262112 2.733068 3.062557 15 H 3.062642 2.514719 3.710970 2.732886 2.514837 16 H 2.514899 3.061843 3.711015 3.444314 3.711032 17 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732860 3.444314 0.000000 14 H 2.514780 3.710999 1.070000 0.000000 15 H 3.061928 3.710985 1.070000 1.747303 0.000000 16 H 3.710953 4.262112 1.070000 1.747303 1.747303 17 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894939 -0.202578 -1.236789 2 1 0 -1.696438 0.506018 -1.216995 3 1 0 -0.314511 -0.059837 -2.124273 4 1 0 -1.295677 -1.194666 -1.228425 5 6 0 0.578988 1.426951 -0.013498 6 1 0 -0.221420 2.136816 0.004915 7 1 0 1.200499 1.567826 0.846024 8 1 0 1.160170 1.567666 -0.900813 9 6 0 1.151976 -1.021674 -0.027044 10 1 0 1.773928 -0.880757 0.832153 11 1 0 0.749698 -2.013127 -0.017411 12 1 0 1.732702 -0.881003 -0.914664 13 6 0 -0.836025 -0.202699 1.277331 14 1 0 -1.238470 -1.194088 1.286615 15 1 0 -0.214171 -0.062139 2.136657 16 1 0 -1.636309 0.507293 1.296218 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684108 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242935678 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.175565649 A.U. after 12 cycles Convg = 0.4786D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64892 -10.40919 -10.40918 -10.40918 -10.40917 Alpha occ. eigenvalues -- -1.17609 -0.92246 -0.92246 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69462 -0.69461 -0.69461 -0.62284 -0.62283 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02728 -0.00422 -0.00421 Alpha virt. eigenvalues -- -0.00225 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04391 0.28361 0.28362 0.28362 0.29124 Alpha virt. eigenvalues -- 0.29125 0.35878 0.45573 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55071 0.55072 0.55072 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63065 0.67941 0.67941 0.67941 0.68890 Alpha virt. eigenvalues -- 0.73889 0.74433 0.74434 0.74435 0.75232 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25413 1.25414 1.25418 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56841 1.58955 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66321 Alpha virt. eigenvalues -- 1.66322 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89539 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94452 1.95061 1.95061 1.95061 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12429 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44534 Alpha virt. eigenvalues -- 2.50330 2.51641 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70667 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26951 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35690 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28929 4.32958 4.32959 4.32960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904584 0.392626 0.392624 0.392623 -0.041136 -0.002397 2 H 0.392626 0.496430 -0.024313 -0.024315 -0.002403 0.002700 3 H 0.392624 -0.024313 0.496422 -0.024315 -0.002405 -0.000332 4 H 0.392623 -0.024315 -0.024315 0.496429 0.003393 0.000004 5 C -0.041136 -0.002403 -0.002405 0.003393 4.904613 0.392626 6 H -0.002397 0.002700 -0.000332 0.000004 0.392626 0.496421 7 H 0.003393 0.000003 0.000004 -0.000165 0.392624 -0.024315 8 H -0.002410 -0.000329 0.002707 0.000004 0.392623 -0.024314 9 C -0.041094 0.003392 -0.002403 -0.002405 -0.041123 0.003393 10 H 0.003392 -0.000165 0.000003 0.000004 -0.002401 0.000004 11 H -0.002411 0.000004 -0.000329 0.002706 0.003393 -0.000165 12 H -0.002396 0.000004 0.002697 -0.000332 -0.002405 0.000004 13 C -0.041134 -0.002405 0.003393 -0.002402 -0.041135 -0.002404 14 H -0.002397 -0.000332 0.000004 0.002699 0.003393 0.000003 15 H 0.003393 0.000004 -0.000165 0.000003 -0.002405 -0.000330 16 H -0.002411 0.002709 0.000004 -0.000329 -0.002403 0.002703 17 N 0.240175 -0.026901 -0.026908 -0.026909 0.240186 -0.026908 7 8 9 10 11 12 1 C 0.003393 -0.002410 -0.041094 0.003392 -0.002411 -0.002396 2 H 0.000003 -0.000329 0.003392 -0.000165 0.000004 0.000004 3 H 0.000004 0.002707 -0.002403 0.000003 -0.000329 0.002697 4 H -0.000165 0.000004 -0.002405 0.000004 0.002706 -0.000332 5 C 0.392624 0.392623 -0.041123 -0.002401 0.003393 -0.002405 6 H -0.024315 -0.024314 0.003393 0.000004 -0.000165 0.000004 7 H 0.496426 -0.024313 -0.002406 0.002703 0.000004 -0.000330 8 H -0.024313 0.496423 -0.002403 -0.000331 0.000004 0.002703 9 C -0.002406 -0.002403 4.904468 0.392630 0.392627 0.392626 10 H 0.002703 -0.000331 0.392630 0.496454 -0.024312 -0.024323 11 H 0.000004 0.000004 0.392627 -0.024312 0.496445 -0.024320 12 H -0.000330 0.002703 0.392626 -0.024323 -0.024320 0.496470 13 C -0.002402 0.003393 -0.041120 -0.002406 -0.002403 0.003393 14 H 0.000004 -0.000165 -0.002404 -0.000330 0.002703 0.000004 15 H 0.002704 0.000004 -0.002402 0.002703 -0.000331 0.000004 16 H -0.000331 0.000004 0.003392 0.000004 0.000004 -0.000165 17 N -0.026904 -0.026902 0.240137 -0.026904 -0.026903 -0.026916 13 14 15 16 17 1 C -0.041134 -0.002397 0.003393 -0.002411 0.240175 2 H -0.002405 -0.000332 0.000004 0.002709 -0.026901 3 H 0.003393 0.000004 -0.000165 0.000004 -0.026908 4 H -0.002402 0.002699 0.000003 -0.000329 -0.026909 5 C -0.041135 0.003393 -0.002405 -0.002403 0.240186 6 H -0.002404 0.000003 -0.000330 0.002703 -0.026908 7 H -0.002402 0.000004 0.002704 -0.000331 -0.026904 8 H 0.003393 -0.000165 0.000004 0.000004 -0.026902 9 C -0.041120 -0.002404 -0.002402 0.003392 0.240137 10 H -0.002406 -0.000330 0.002703 0.000004 -0.026904 11 H -0.002403 0.002703 -0.000331 0.000004 -0.026903 12 H 0.003393 0.000004 0.000004 -0.000165 -0.026916 13 C 4.904666 0.392620 0.392621 0.392627 0.240199 14 H 0.392620 0.496416 -0.024317 -0.024310 -0.026911 15 H 0.392621 -0.024317 0.496409 -0.024308 -0.026910 16 H 0.392627 -0.024310 -0.024308 0.496396 -0.026896 17 N 0.240199 -0.026911 -0.026910 -0.026896 6.781720 Mulliken atomic charges: 1 1 C -0.195024 2 H 0.183291 3 H 0.183311 4 H 0.183306 5 C -0.195033 6 H 0.183306 7 H 0.183301 8 H 0.183302 9 C -0.194904 10 H 0.183273 11 H 0.183284 12 H 0.183281 13 C -0.195100 14 H 0.183319 15 H 0.183322 16 H 0.183311 17 N -0.419546 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354884 5 C 0.354876 9 C 0.354934 13 C 0.354852 17 N -0.419546 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 457.7302 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0002 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4229 YY= -25.4230 ZZ= -25.4229 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= -0.0001 ZZ= 0.0001 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2857 YYY= 1.2414 ZZZ= 0.1318 XYY= 1.5791 XXY= -0.8045 XXZ= -0.0935 XZZ= -1.8658 YZZ= -0.4360 YYZ= -0.0376 XYZ= 0.0072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.2815 YYYY= -172.3259 ZZZZ= -173.2791 XXXY= -4.0986 XXXZ= 0.3841 YYYX= 1.8785 YYYZ= -0.0379 ZZZX= -0.1957 ZZZY= -0.1628 XXYY= -55.9136 XXZZ= -54.9596 YYZZ= -63.9148 XXYZ= 0.2004 YYXZ= -0.1887 ZZXY= 2.2207 N-N= 2.108242935678D+02 E-N=-9.072955615548D+02 KE= 2.121355526721D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.007606113 -0.010727427 -0.018614307 2 1 -0.006338679 0.013068770 -0.002790746 3 1 -0.006342168 -0.008978208 0.009931047 4 1 0.014452002 -0.001613055 -0.002791441 5 6 0.022779474 -0.000023695 -0.000007088 6 1 -0.001770950 0.014693248 0.000013399 7 1 -0.001762381 -0.007315879 -0.012728580 8 1 -0.001755723 -0.007339681 0.012725780 9 6 -0.007602560 0.021399938 -0.000011279 10 1 -0.006338503 -0.004057013 -0.012725724 11 1 0.014421902 0.003238757 -0.000007684 12 1 -0.006345344 -0.004053173 0.012727016 13 6 -0.007602163 -0.010744539 0.018651049 14 1 0.014457140 -0.001596769 0.002794634 15 1 -0.006339305 -0.008983645 -0.009941401 16 1 -0.006338851 0.013088209 0.002750545 17 7 0.000032222 -0.000055840 0.000024777 ------------------------------------------------------------------- Cartesian Forces: Max 0.022779474 RMS 0.009603004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017538063 RMS 0.006969716 Search for a local minimum. Step number 1 out of a maximum of 92 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 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.21200408D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03882427 RMS(Int)= 0.00033709 Iteration 2 RMS(Cart)= 0.00045000 RMS(Int)= 0.00010760 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R2 2.02201 0.01445 0.00000 0.03760 0.03760 2.05961 R3 2.02201 0.01445 0.00000 0.03759 0.03759 2.05960 R4 2.91018 -0.01748 0.00000 -0.05880 -0.05880 2.85138 R5 2.02201 0.01444 0.00000 0.03757 0.03757 2.05958 R6 2.02201 0.01443 0.00000 0.03754 0.03754 2.05954 R7 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R8 2.91018 -0.01749 0.00000 -0.05883 -0.05883 2.85135 R9 2.02201 0.01441 0.00000 0.03750 0.03750 2.05950 R10 2.02201 0.01442 0.00000 0.03752 0.03752 2.05952 R11 2.02201 0.01442 0.00000 0.03751 0.03751 2.05952 R12 2.91018 -0.01754 0.00000 -0.05899 -0.05899 2.85119 R13 2.02201 0.01446 0.00000 0.03761 0.03761 2.05962 R14 2.02201 0.01447 0.00000 0.03763 0.03763 2.05964 R15 2.02201 0.01445 0.00000 0.03759 0.03759 2.05960 R16 2.91018 -0.01746 0.00000 -0.05874 -0.05874 2.85144 A1 1.91063 0.00327 0.00000 0.01897 0.01876 1.92940 A2 1.91063 0.00326 0.00000 0.01900 0.01880 1.92943 A3 1.91063 -0.00326 0.00000 -0.01894 -0.01914 1.89150 A4 1.91063 0.00327 0.00000 0.01897 0.01876 1.92940 A5 1.91063 -0.00328 0.00000 -0.01910 -0.01930 1.89133 A6 1.91063 -0.00325 0.00000 -0.01888 -0.01908 1.89156 A7 1.91063 0.00326 0.00000 0.01892 0.01872 1.92936 A8 1.91063 0.00327 0.00000 0.01892 0.01872 1.92935 A9 1.91063 -0.00326 0.00000 -0.01900 -0.01919 1.89144 A10 1.91063 0.00328 0.00000 0.01914 0.01894 1.92957 A11 1.91063 -0.00327 0.00000 -0.01895 -0.01914 1.89149 A12 1.91063 -0.00328 0.00000 -0.01904 -0.01923 1.89140 A13 1.91063 0.00329 0.00000 0.01911 0.01890 1.92954 A14 1.91063 0.00333 0.00000 0.01933 0.01912 1.92975 A15 1.91063 -0.00332 0.00000 -0.01930 -0.01950 1.89113 A16 1.91063 0.00330 0.00000 0.01916 0.01896 1.92959 A17 1.91063 -0.00326 0.00000 -0.01891 -0.01911 1.89153 A18 1.91063 -0.00334 0.00000 -0.01939 -0.01959 1.89104 A19 1.91063 0.00327 0.00000 0.01890 0.01870 1.92933 A20 1.91063 0.00324 0.00000 0.01891 0.01871 1.92934 A21 1.91063 -0.00326 0.00000 -0.01892 -0.01911 1.89152 A22 1.91063 0.00325 0.00000 0.01885 0.01865 1.92928 A23 1.91063 -0.00329 0.00000 -0.01917 -0.01937 1.89127 A24 1.91063 -0.00320 0.00000 -0.01857 -0.01876 1.89188 A25 1.91063 -0.00002 0.00000 -0.00012 -0.00012 1.91052 A26 1.91063 0.00001 0.00000 0.00010 0.00010 1.91073 A27 1.91063 0.00002 0.00000 0.00025 0.00025 1.91088 A28 1.91063 0.00000 0.00000 -0.00015 -0.00015 1.91049 A29 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A30 1.91063 -0.00001 0.00000 -0.00007 -0.00007 1.91056 D1 -1.04914 0.00002 0.00000 0.00137 0.00137 -1.04777 D2 3.13965 0.00003 0.00000 0.00156 0.00156 3.14121 D3 1.04526 0.00003 0.00000 0.00144 0.00143 1.04669 D4 1.04526 0.00001 0.00000 0.00130 0.00130 1.04656 D5 -1.04914 0.00002 0.00000 0.00149 0.00149 -1.04765 D6 3.13965 0.00002 0.00000 0.00137 0.00137 3.14102 D7 3.13965 0.00001 0.00000 0.00126 0.00126 3.14092 D8 1.04526 0.00002 0.00000 0.00146 0.00146 1.04672 D9 -1.04914 0.00002 0.00000 0.00133 0.00133 -1.04780 D10 1.04682 0.00000 0.00000 -0.00016 -0.00016 1.04666 D11 3.14122 0.00000 0.00000 -0.00020 -0.00020 3.14102 D12 -1.04757 -0.00002 0.00000 -0.00039 -0.00039 -1.04796 D13 3.14122 0.00000 0.00000 -0.00022 -0.00022 3.14100 D14 -1.04757 0.00000 0.00000 -0.00026 -0.00026 -1.04783 D15 1.04682 -0.00002 0.00000 -0.00045 -0.00045 1.04638 D16 -1.04757 0.00001 0.00000 -0.00005 -0.00005 -1.04762 D17 1.04682 0.00001 0.00000 -0.00009 -0.00009 1.04674 D18 3.14122 -0.00001 0.00000 -0.00027 -0.00027 3.14095 D19 3.14134 -0.00001 0.00000 -0.00005 -0.00005 3.14129 D20 1.04695 0.00000 0.00000 0.00012 0.00012 1.04707 D21 -1.04745 0.00001 0.00000 0.00027 0.00027 -1.04718 D22 -1.04745 -0.00001 0.00000 -0.00005 -0.00005 -1.04750 D23 3.14134 0.00000 0.00000 0.00012 0.00012 3.14146 D24 1.04695 0.00001 0.00000 0.00027 0.00027 1.04722 D25 1.04695 -0.00001 0.00000 -0.00004 -0.00004 1.04691 D26 -1.04745 0.00001 0.00000 0.00014 0.00014 -1.04731 D27 3.14134 0.00001 0.00000 0.00029 0.00028 -3.14156 D28 1.04700 0.00001 0.00000 -0.00040 -0.00040 1.04660 D29 3.14140 0.00000 0.00000 -0.00040 -0.00040 3.14100 D30 -1.04739 -0.00001 0.00000 -0.00063 -0.00063 -1.04802 D31 3.14140 0.00000 0.00000 -0.00057 -0.00057 3.14083 D32 -1.04739 -0.00001 0.00000 -0.00057 -0.00057 -1.04796 D33 1.04700 -0.00002 0.00000 -0.00080 -0.00080 1.04620 D34 -1.04739 -0.00001 0.00000 -0.00060 -0.00060 -1.04799 D35 1.04700 -0.00001 0.00000 -0.00060 -0.00060 1.04641 D36 3.14140 -0.00002 0.00000 -0.00083 -0.00083 3.14057 Item Value Threshold Converged? Maximum Force 0.017538 0.000450 NO RMS Force 0.006970 0.000300 NO Maximum Displacement 0.094483 0.001800 NO RMS Displacement 0.039193 0.001200 NO Predicted change in Energy=-6.299169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312735 0.387012 1.232135 2 1 0 -2.685321 1.411055 1.213817 3 1 0 -2.686498 -0.140383 2.109649 4 1 0 -1.223039 0.376032 1.214582 5 6 0 -4.324439 -0.324135 0.000048 6 1 0 -4.667900 0.710214 0.000678 7 1 0 -4.668021 -0.840671 -0.896023 8 1 0 -4.667917 -0.841728 0.895558 9 6 0 -2.312915 -1.746793 -0.000010 10 1 0 -2.686358 -2.242682 -0.895773 11 1 0 -1.223258 -1.726179 -0.000151 12 1 0 -2.686184 -2.242583 0.895887 13 6 0 -2.312591 0.386900 -1.232108 14 1 0 -1.222888 0.376979 -1.213781 15 1 0 -2.685168 -0.141440 -2.109578 16 1 0 -2.686088 1.410654 -1.214967 17 7 0 -2.815570 -0.324201 0.000037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089871 0.000000 3 H 1.089897 1.791502 0.000000 4 H 1.089893 1.791520 1.791519 0.000000 5 C 2.463884 2.677840 2.677132 3.403529 0.000000 6 H 2.677265 2.427653 3.016162 3.667739 1.089882 7 H 3.403474 3.667805 3.667548 4.219351 1.089863 8 H 2.677680 3.017782 2.427329 3.667684 1.089870 9 C 2.464002 3.403537 2.677831 2.677582 2.463775 10 H 3.403363 4.219024 3.667727 3.667773 2.677056 11 H 2.677885 3.667913 3.017793 2.427934 3.403389 12 H 2.677181 3.667445 2.427439 3.016538 2.677097 13 C 2.464243 2.677754 3.403700 2.678345 2.464003 14 H 2.677756 3.016829 3.668107 2.428364 3.403611 15 H 3.403676 3.668132 4.219227 3.668192 2.677892 16 H 2.678720 2.428783 3.668622 3.018885 2.677675 17 N 1.508884 2.121636 2.121535 2.121698 1.508869 6 7 8 9 10 6 H 0.000000 7 H 1.791457 0.000000 8 H 1.791462 1.791581 0.000000 9 C 3.403357 2.677764 2.677166 0.000000 10 H 3.667387 2.427473 3.016308 1.089842 0.000000 11 H 4.219190 3.667847 3.667455 1.089852 1.791529 12 H 3.667098 3.017280 2.426862 1.089849 1.791660 13 C 2.678016 2.677300 3.403535 2.463881 2.677223 14 H 3.667978 3.667777 4.219335 2.678023 3.017532 15 H 3.018231 2.427621 3.667770 2.676939 2.426631 16 H 2.428164 3.016330 3.668131 3.403652 3.667253 17 N 2.121589 2.121612 2.121551 1.508784 2.121259 11 12 13 14 15 11 H 0.000000 12 H 1.791567 0.000000 13 C 2.677585 3.403250 0.000000 14 H 2.428203 3.667976 1.089902 0.000000 15 H 3.016331 3.667100 1.089913 1.791500 0.000000 16 H 3.668156 4.219223 1.089893 1.791491 1.791459 17 N 2.121556 2.121197 1.508918 2.121709 2.121528 16 17 16 H 0.000000 17 N 2.121962 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148404 -0.976374 0.069326 2 1 0 -1.268910 -1.292001 1.105510 3 1 0 -2.048356 -0.473636 -0.284533 4 1 0 -0.912431 -1.830167 -0.565670 5 6 0 -0.302054 1.194188 0.871246 6 1 0 -0.435899 0.846991 1.895640 7 1 0 0.537527 1.886273 0.808601 8 1 0 -1.214150 1.664859 0.504686 9 6 0 0.189338 0.453348 -1.426552 10 1 0 1.021352 1.156674 -1.455515 11 1 0 0.406309 -0.421479 -2.039234 12 1 0 -0.730461 0.934504 -1.758560 13 6 0 1.261109 -0.671118 0.485931 14 1 0 1.461936 -1.529997 -0.154290 15 1 0 2.077434 0.048677 0.427454 16 1 0 1.105767 -0.990245 1.516414 17 7 0 -0.000007 -0.000102 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6309910 4.6302244 4.6299889 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3532988160 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 203 IAlg= 4 N= 135 NDim= 135 NE2= 247076 trying DSYEV. SCF Done: E(RB3LYP) = -214.181101103 A.U. after 13 cycles Convg = 0.7458D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000821356 -0.001206756 -0.002111431 2 1 0.000632360 0.000349629 0.001217147 3 1 0.000654449 0.000913788 0.000940340 4 1 0.000094480 0.000697506 0.001276717 5 6 0.002542289 0.000053923 0.000030298 6 1 -0.001405961 -0.000404380 -0.000008014 7 1 -0.001403340 0.000205971 0.000319241 8 1 -0.001331414 0.000194982 -0.000363102 9 6 -0.000847744 0.002423452 -0.000061330 10 1 0.000644787 -0.001298848 0.000355004 11 1 0.000105920 -0.001443203 0.000065643 12 1 0.000646915 -0.001292335 -0.000331355 13 6 -0.000809490 -0.001241520 0.002045374 14 1 0.000099122 0.000745669 -0.001274892 15 1 0.000655859 0.000929995 -0.000921924 16 1 0.000638552 0.000325297 -0.001192812 17 7 -0.000095427 0.000046831 0.000015097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002542289 RMS 0.001003080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001702099 RMS 0.000901335 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.54D-03 DEPred=-6.30D-03 R= 8.79D-01 SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9606D-01 Trust test= 8.79D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04731 Eigenvalues --- 0.04734 0.04736 0.05916 0.05918 0.05919 Eigenvalues --- 0.05919 0.05919 0.05919 0.05920 0.05922 Eigenvalues --- 0.14383 0.14385 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17413 0.28519 Eigenvalues --- 0.28519 0.28519 0.30317 0.36400 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 RFO step: Lambda=-2.43878919D-04 EMin= 2.29999267D-03 Quartic linear search produced a step of -0.07966. Iteration 1 RMS(Cart)= 0.00823102 RMS(Int)= 0.00003087 Iteration 2 RMS(Cart)= 0.00002729 RMS(Int)= 0.00001247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 0.00009 -0.00299 0.00414 0.00115 2.06071 R2 2.05961 0.00009 -0.00300 0.00414 0.00114 2.06075 R3 2.05960 0.00007 -0.00299 0.00409 0.00109 2.06069 R4 2.85138 0.00162 0.00468 -0.00094 0.00374 2.85512 R5 2.05958 0.00006 -0.00299 0.00406 0.00106 2.06064 R6 2.05954 0.00008 -0.00299 0.00411 0.00112 2.06067 R7 2.05956 0.00003 -0.00299 0.00399 0.00100 2.06056 R8 2.85135 0.00160 0.00469 -0.00102 0.00366 2.85501 R9 2.05950 0.00008 -0.00299 0.00410 0.00111 2.06062 R10 2.05952 0.00008 -0.00299 0.00411 0.00112 2.06064 R11 2.05952 0.00009 -0.00299 0.00414 0.00115 2.06066 R12 2.85119 0.00170 0.00470 -0.00070 0.00399 2.85518 R13 2.05962 0.00007 -0.00300 0.00409 0.00109 2.06071 R14 2.05964 0.00007 -0.00300 0.00409 0.00109 2.06073 R15 2.05960 0.00007 -0.00299 0.00409 0.00110 2.06069 R16 2.85144 0.00165 0.00468 -0.00084 0.00383 2.85528 A1 1.92940 -0.00147 -0.00149 -0.00646 -0.00797 1.92142 A2 1.92943 -0.00147 -0.00150 -0.00643 -0.00795 1.92148 A3 1.89150 0.00150 0.00152 0.00654 0.00804 1.89954 A4 1.92940 -0.00151 -0.00149 -0.00672 -0.00824 1.92116 A5 1.89133 0.00158 0.00154 0.00699 0.00851 1.89984 A6 1.89156 0.00157 0.00152 0.00692 0.00842 1.89998 A7 1.92936 -0.00151 -0.00149 -0.00659 -0.00810 1.92125 A8 1.92935 -0.00146 -0.00149 -0.00641 -0.00792 1.92143 A9 1.89144 0.00159 0.00153 0.00710 0.00860 1.90004 A10 1.92957 -0.00146 -0.00151 -0.00646 -0.00799 1.92158 A11 1.89149 0.00157 0.00152 0.00693 0.00843 1.89993 A12 1.89140 0.00146 0.00153 0.00627 0.00778 1.89918 A13 1.92954 -0.00148 -0.00151 -0.00631 -0.00784 1.92170 A14 1.92975 -0.00154 -0.00152 -0.00680 -0.00835 1.92140 A15 1.89113 0.00162 0.00155 0.00730 0.00883 1.89996 A16 1.92959 -0.00152 -0.00151 -0.00692 -0.00845 1.92114 A17 1.89153 0.00153 0.00152 0.00673 0.00823 1.89975 A18 1.89104 0.00159 0.00156 0.00689 0.00842 1.89947 A19 1.92933 -0.00151 -0.00149 -0.00649 -0.00800 1.92133 A20 1.92934 -0.00148 -0.00149 -0.00665 -0.00816 1.92118 A21 1.89152 0.00162 0.00152 0.00725 0.00875 1.90027 A22 1.92928 -0.00146 -0.00149 -0.00650 -0.00800 1.92128 A23 1.89127 0.00159 0.00154 0.00706 0.00858 1.89985 A24 1.89188 0.00145 0.00149 0.00617 0.00764 1.89952 A25 1.91052 0.00001 0.00001 -0.00011 -0.00010 1.91042 A26 1.91073 -0.00002 -0.00001 -0.00015 -0.00016 1.91058 A27 1.91088 -0.00002 -0.00002 -0.00021 -0.00023 1.91066 A28 1.91049 0.00000 0.00001 0.00013 0.00015 1.91063 A29 1.91062 -0.00001 0.00000 0.00002 0.00002 1.91064 A30 1.91056 0.00003 0.00001 0.00031 0.00032 1.91088 D1 -1.04777 0.00000 -0.00011 -0.00171 -0.00182 -1.04959 D2 3.14121 0.00000 -0.00012 -0.00172 -0.00184 3.13937 D3 1.04669 -0.00002 -0.00011 -0.00188 -0.00200 1.04470 D4 1.04656 0.00000 -0.00010 -0.00168 -0.00178 1.04477 D5 -1.04765 0.00000 -0.00012 -0.00169 -0.00181 -1.04945 D6 3.14102 -0.00001 -0.00011 -0.00185 -0.00196 3.13906 D7 3.14092 0.00000 -0.00010 -0.00174 -0.00184 3.13908 D8 1.04672 0.00000 -0.00012 -0.00175 -0.00186 1.04485 D9 -1.04780 -0.00002 -0.00011 -0.00191 -0.00202 -1.04982 D10 1.04666 -0.00001 0.00001 -0.00217 -0.00216 1.04450 D11 3.14102 -0.00002 0.00002 -0.00234 -0.00233 3.13869 D12 -1.04796 0.00001 0.00003 -0.00187 -0.00184 -1.04980 D13 3.14100 0.00000 0.00002 -0.00201 -0.00199 3.13901 D14 -1.04783 -0.00001 0.00002 -0.00218 -0.00215 -1.04999 D15 1.04638 0.00002 0.00004 -0.00170 -0.00167 1.04471 D16 -1.04762 -0.00001 0.00000 -0.00217 -0.00216 -1.04978 D17 1.04674 -0.00002 0.00001 -0.00233 -0.00233 1.04441 D18 3.14095 0.00001 0.00002 -0.00186 -0.00184 3.13911 D19 3.14129 0.00000 0.00000 0.00348 0.00348 -3.13842 D20 1.04707 0.00000 -0.00001 0.00362 0.00361 1.05067 D21 -1.04718 -0.00001 -0.00002 0.00332 0.00330 -1.04388 D22 -1.04750 0.00004 0.00000 0.00397 0.00398 -1.04352 D23 3.14146 0.00003 -0.00001 0.00411 0.00411 -3.13762 D24 1.04722 0.00002 -0.00002 0.00382 0.00380 1.05101 D25 1.04691 0.00000 0.00000 0.00349 0.00349 1.05040 D26 -1.04731 0.00000 -0.00001 0.00363 0.00362 -1.04369 D27 -3.14156 -0.00001 -0.00002 0.00334 0.00331 -3.13825 D28 1.04660 -0.00002 0.00003 0.00034 0.00037 1.04697 D29 3.14100 -0.00002 0.00003 0.00009 0.00012 3.14112 D30 -1.04802 0.00000 0.00005 0.00046 0.00051 -1.04752 D31 3.14083 0.00001 0.00005 0.00078 0.00083 -3.14153 D32 -1.04796 0.00001 0.00005 0.00054 0.00058 -1.04738 D33 1.04620 0.00003 0.00006 0.00090 0.00097 1.04717 D34 -1.04799 0.00000 0.00005 0.00060 0.00065 -1.04734 D35 1.04641 0.00000 0.00005 0.00035 0.00040 1.04681 D36 3.14057 0.00001 0.00007 0.00072 0.00078 3.14135 Item Value Threshold Converged? Maximum Force 0.001702 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.021217 0.001800 NO RMS Displacement 0.008236 0.001200 NO Predicted change in Energy=-1.639025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311813 0.388176 1.233231 2 1 0 -2.679005 1.414906 1.221382 3 1 0 -2.682711 -0.132102 2.116939 4 1 0 -1.221409 0.380153 1.224280 5 6 0 -4.326432 -0.324198 0.000385 6 1 0 -4.678927 0.707699 0.003093 7 1 0 -4.679249 -0.837996 -0.894394 8 1 0 -4.677820 -0.842372 0.893130 9 6 0 -2.312100 -1.748837 0.000228 10 1 0 -2.678473 -2.252434 -0.894870 11 1 0 -1.221725 -1.737057 0.003934 12 1 0 -2.683972 -2.253362 0.892562 13 6 0 -2.312352 0.387799 -1.234087 14 1 0 -1.221928 0.382485 -1.224440 15 1 0 -2.681572 -0.134234 -2.117449 16 1 0 -2.681778 1.413737 -1.223765 17 7 0 -2.815624 -0.324310 -0.000159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090479 0.000000 3 H 1.090503 1.787532 0.000000 4 H 1.090470 1.787543 1.787359 0.000000 5 C 2.466997 2.688742 2.686731 3.411040 0.000000 6 H 2.686738 2.446233 3.026300 3.681441 1.090445 7 H 3.411017 3.681447 3.681382 4.234302 1.090457 8 H 2.688476 3.032872 2.445946 3.681168 1.090399 9 C 2.467209 3.411027 2.689173 2.687100 2.467211 10 H 3.411169 4.234136 3.683317 3.680264 2.689860 11 H 2.686275 3.679771 3.029051 2.443730 3.411069 12 H 2.689289 3.682979 2.449253 3.030598 2.686136 13 C 2.467318 2.686766 3.411282 2.689569 2.467261 14 H 2.688499 3.028368 3.682866 2.448721 3.411384 15 H 3.411259 3.680712 4.234389 3.682909 2.688284 16 H 2.688025 2.445149 3.681022 3.032144 2.687721 17 N 1.510865 2.129718 2.129957 2.130033 1.510808 6 7 8 9 10 6 H 0.000000 7 H 1.787360 0.000000 8 H 1.787424 1.787530 0.000000 9 C 3.411224 2.689493 2.686184 0.000000 10 H 3.683822 2.450254 3.030282 1.090432 0.000000 11 H 4.234274 3.683718 3.679092 1.090445 1.787618 12 H 3.679521 3.029455 2.442605 1.090456 1.787441 13 C 2.689540 2.687036 3.410837 2.467539 2.686996 14 H 3.682858 3.681246 4.234095 2.689018 3.028686 15 H 3.032322 2.445783 3.681039 2.688496 2.445706 16 H 2.447912 3.027982 3.681773 3.411260 3.680896 17 N 2.130012 2.129936 2.129349 1.510898 2.130019 11 12 13 14 15 11 H 0.000000 12 H 1.787288 0.000000 13 C 2.690200 3.411227 0.000000 14 H 2.449768 3.683335 1.090480 0.000000 15 H 3.033226 3.681151 1.090491 1.787463 0.000000 16 H 3.683273 4.233964 1.090472 1.787356 1.787424 17 N 2.129879 2.129677 1.510947 2.130326 2.130027 16 17 16 H 0.000000 17 N 2.129773 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354140 -0.978607 -1.095143 2 1 0 0.371585 -1.792500 -1.088182 3 1 0 -1.355603 -1.368128 -0.909294 4 1 0 -0.326229 -0.459988 -2.053985 5 6 0 -0.038043 -0.704151 1.336078 6 1 0 0.681426 -1.523465 1.323389 7 1 0 0.221402 0.009837 2.118386 8 1 0 -1.043911 -1.091500 1.500888 9 6 0 -0.995672 1.136508 0.001143 10 1 0 -0.729122 1.837919 0.792354 11 1 0 -0.962686 1.634752 -0.968256 12 1 0 -1.992103 0.731227 0.179934 13 6 0 1.387865 0.546298 -0.242066 14 1 0 1.404561 1.051717 -1.208202 15 1 0 1.633011 1.250803 0.553388 16 1 0 2.097318 -0.281835 -0.240541 17 7 0 0.000041 0.000125 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6106839 4.6100056 4.6096836 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9391226020 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181279958 A.U. after 13 cycles Convg = 0.4762D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000271316 -0.000318002 -0.000539026 2 1 0.000114042 -0.000174844 0.000120862 3 1 0.000115612 0.000142666 -0.000157955 4 1 -0.000223653 0.000052890 0.000012901 5 6 0.000684628 0.000008485 0.000027691 6 1 0.000021817 -0.000206403 -0.000046962 7 1 0.000038172 0.000083134 0.000202250 8 1 -0.000049533 0.000112589 -0.000169856 9 6 -0.000259816 0.000663484 0.000066519 10 1 0.000075113 0.000091626 0.000190031 11 1 -0.000211311 -0.000057861 -0.000050570 12 1 0.000134142 0.000034898 -0.000187417 13 6 -0.000259694 -0.000297794 0.000619211 14 1 -0.000232198 0.000011881 -0.000010092 15 1 0.000113953 0.000119917 0.000155897 16 1 0.000106380 -0.000211237 -0.000080165 17 7 0.000103663 -0.000055428 -0.000153319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684628 RMS 0.000228184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000827531 RMS 0.000190341 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.79D-04 DEPred=-1.64D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 4.35D-02 DXNew= 8.4853D-01 1.3039D-01 Trust test= 1.09D+00 RLast= 4.35D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.04731 Eigenvalues --- 0.04734 0.04736 0.05828 0.05829 0.05829 Eigenvalues --- 0.05830 0.05831 0.05832 0.05833 0.05834 Eigenvalues --- 0.14383 0.14384 0.14881 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16143 0.28519 Eigenvalues --- 0.28519 0.28520 0.34416 0.37172 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.58938245D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98851 0.01149 Iteration 1 RMS(Cart)= 0.00468381 RMS(Int)= 0.00001429 Iteration 2 RMS(Cart)= 0.00001474 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06071 -0.00021 -0.00001 -0.00044 -0.00046 2.06025 R2 2.06075 -0.00023 -0.00001 -0.00052 -0.00053 2.06022 R3 2.06069 -0.00022 -0.00001 -0.00049 -0.00051 2.06018 R4 2.85512 -0.00069 -0.00004 -0.00221 -0.00226 2.85286 R5 2.06064 -0.00020 -0.00001 -0.00044 -0.00045 2.06019 R6 2.06067 -0.00022 -0.00001 -0.00048 -0.00049 2.06018 R7 2.06056 -0.00018 -0.00001 -0.00037 -0.00039 2.06017 R8 2.85501 -0.00070 -0.00004 -0.00224 -0.00228 2.85273 R9 2.06062 -0.00022 -0.00001 -0.00049 -0.00050 2.06012 R10 2.06064 -0.00021 -0.00001 -0.00046 -0.00048 2.06017 R11 2.06066 -0.00022 -0.00001 -0.00047 -0.00048 2.06018 R12 2.85518 -0.00078 -0.00005 -0.00251 -0.00256 2.85263 R13 2.06071 -0.00023 -0.00001 -0.00052 -0.00053 2.06018 R14 2.06073 -0.00022 -0.00001 -0.00049 -0.00051 2.06022 R15 2.06069 -0.00023 -0.00001 -0.00052 -0.00053 2.06016 R16 2.85528 -0.00083 -0.00004 -0.00269 -0.00274 2.85254 A1 1.92142 -0.00010 0.00009 -0.00097 -0.00088 1.92054 A2 1.92148 -0.00009 0.00009 -0.00103 -0.00094 1.92054 A3 1.89954 0.00018 -0.00009 0.00162 0.00153 1.90107 A4 1.92116 -0.00004 0.00009 -0.00085 -0.00075 1.92041 A5 1.89984 0.00005 -0.00010 0.00079 0.00070 1.90054 A6 1.89998 0.00001 -0.00010 0.00051 0.00041 1.90039 A7 1.92125 -0.00005 0.00009 -0.00098 -0.00089 1.92037 A8 1.92143 -0.00007 0.00009 -0.00073 -0.00064 1.92079 A9 1.90004 0.00004 -0.00010 0.00073 0.00063 1.90067 A10 1.92158 -0.00008 0.00009 -0.00097 -0.00087 1.92071 A11 1.89993 0.00001 -0.00010 0.00047 0.00038 1.90030 A12 1.89918 0.00016 -0.00009 0.00154 0.00145 1.90063 A13 1.92170 -0.00005 0.00009 -0.00101 -0.00092 1.92078 A14 1.92140 -0.00004 0.00010 -0.00075 -0.00065 1.92075 A15 1.89996 -0.00003 -0.00010 0.00027 0.00016 1.90012 A16 1.92114 -0.00007 0.00010 -0.00070 -0.00061 1.92053 A17 1.89975 0.00006 -0.00009 0.00086 0.00076 1.90051 A18 1.89947 0.00013 -0.00010 0.00141 0.00131 1.90077 A19 1.92133 -0.00003 0.00009 -0.00084 -0.00075 1.92058 A20 1.92118 -0.00005 0.00009 -0.00075 -0.00066 1.92052 A21 1.90027 -0.00001 -0.00010 0.00038 0.00028 1.90055 A22 1.92128 -0.00006 0.00009 -0.00073 -0.00064 1.92064 A23 1.89985 0.00004 -0.00010 0.00077 0.00067 1.90052 A24 1.89952 0.00011 -0.00009 0.00124 0.00115 1.90067 A25 1.91042 0.00000 0.00000 0.00018 0.00019 1.91060 A26 1.91058 0.00001 0.00000 0.00008 0.00008 1.91066 A27 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91065 A28 1.91063 0.00000 0.00000 0.00005 0.00005 1.91068 A29 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91062 A30 1.91088 -0.00002 0.00000 -0.00029 -0.00029 1.91059 D1 -1.04959 0.00001 0.00002 0.00616 0.00618 -1.04341 D2 3.13937 0.00000 0.00002 0.00593 0.00595 -3.13786 D3 1.04470 0.00002 0.00002 0.00624 0.00626 1.05096 D4 1.04477 0.00003 0.00002 0.00641 0.00643 1.05121 D5 -1.04945 0.00001 0.00002 0.00618 0.00620 -1.04325 D6 3.13906 0.00003 0.00002 0.00649 0.00651 -3.13761 D7 3.13908 0.00001 0.00002 0.00616 0.00618 -3.13793 D8 1.04485 0.00000 0.00002 0.00593 0.00595 1.05080 D9 -1.04982 0.00002 0.00002 0.00624 0.00626 -1.04356 D10 1.04450 0.00003 0.00002 0.00788 0.00791 1.05241 D11 3.13869 0.00005 0.00003 0.00813 0.00816 -3.13634 D12 -1.04980 0.00003 0.00002 0.00780 0.00782 -1.04197 D13 3.13901 0.00001 0.00002 0.00741 0.00743 -3.13675 D14 -1.04999 0.00002 0.00002 0.00765 0.00768 -1.04231 D15 1.04471 0.00000 0.00002 0.00732 0.00734 1.05205 D16 -1.04978 0.00001 0.00002 0.00743 0.00746 -1.04233 D17 1.04441 0.00002 0.00003 0.00768 0.00770 1.05211 D18 3.13911 0.00000 0.00002 0.00735 0.00737 -3.13671 D19 -3.13842 0.00000 -0.00004 -0.00695 -0.00699 3.13778 D20 1.05067 -0.00001 -0.00004 -0.00726 -0.00730 1.04338 D21 -1.04388 0.00000 -0.00004 -0.00709 -0.00713 -1.05101 D22 -1.04352 -0.00003 -0.00005 -0.00751 -0.00756 -1.05108 D23 -3.13762 -0.00005 -0.00005 -0.00782 -0.00787 3.13770 D24 1.05101 -0.00004 -0.00004 -0.00765 -0.00770 1.04332 D25 1.05040 0.00000 -0.00004 -0.00703 -0.00707 1.04333 D26 -1.04369 -0.00002 -0.00004 -0.00734 -0.00738 -1.05107 D27 -3.13825 -0.00001 -0.00004 -0.00717 -0.00721 3.13773 D28 1.04697 0.00000 0.00000 -0.00370 -0.00370 1.04327 D29 3.14112 0.00000 0.00000 -0.00349 -0.00349 3.13763 D30 -1.04752 0.00000 -0.00001 -0.00362 -0.00362 -1.05114 D31 -3.14153 -0.00003 -0.00001 -0.00404 -0.00405 3.13761 D32 -1.04738 -0.00002 -0.00001 -0.00384 -0.00384 -1.05122 D33 1.04717 -0.00002 -0.00001 -0.00396 -0.00397 1.04320 D34 -1.04734 -0.00001 -0.00001 -0.00374 -0.00375 -1.05109 D35 1.04681 0.00000 0.00000 -0.00353 -0.00354 1.04327 D36 3.14135 -0.00001 -0.00001 -0.00366 -0.00367 3.13769 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.016366 0.001800 NO RMS Displacement 0.004684 0.001200 NO Predicted change in Energy=-6.891018D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312508 0.386646 1.233087 2 1 0 -2.683403 1.411832 1.226277 3 1 0 -2.678314 -0.137108 2.116519 4 1 0 -1.222367 0.383696 1.221898 5 6 0 -4.325326 -0.323343 -0.000475 6 1 0 -4.677850 0.708284 -0.005567 7 1 0 -4.678118 -0.842885 -0.891624 8 1 0 -4.679021 -0.834830 0.894962 9 6 0 -2.313330 -1.747743 -0.000447 10 1 0 -2.685313 -2.252627 -0.892179 11 1 0 -1.223193 -1.737312 -0.004112 12 1 0 -2.679075 -2.251712 0.894417 13 6 0 -2.311761 0.387519 -1.232064 14 1 0 -1.221629 0.384911 -1.220167 15 1 0 -2.677000 -0.135566 -2.116129 16 1 0 -2.682958 1.412539 -1.224397 17 7 0 -2.815727 -0.324252 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090237 0.000000 3 H 1.090222 1.786553 0.000000 4 H 1.090202 1.786536 1.786439 0.000000 5 C 2.465197 2.685455 2.688679 3.409172 0.000000 6 H 2.689342 2.447497 3.035800 3.681357 1.090208 7 H 3.409142 3.680780 3.680524 4.232457 1.090198 8 H 2.684532 3.023202 2.445781 3.679694 1.090195 9 C 2.465202 3.409504 2.684940 2.688375 2.465166 10 H 3.409032 4.232744 3.678006 3.682354 2.684570 11 H 2.688581 3.682823 3.029044 2.449853 3.409187 12 H 2.685144 3.678547 2.442352 3.028963 2.688788 13 C 2.465151 2.689011 3.409194 2.684907 2.465072 14 H 2.684860 3.029264 3.678030 2.442065 3.409136 15 H 3.409223 3.683227 4.232648 3.678044 2.688537 16 H 2.688664 2.450674 3.682817 3.029224 2.684892 17 N 1.509670 2.129613 2.129213 2.129088 1.509599 6 7 8 9 10 6 H 0.000000 7 H 1.786399 0.000000 8 H 1.786660 1.786604 0.000000 9 C 3.409259 2.684248 2.689174 0.000000 10 H 3.677401 2.441034 3.029668 1.090167 0.000000 11 H 4.232682 3.677524 3.683144 1.090193 1.786618 12 H 3.683293 3.028351 2.450987 1.090200 1.786607 13 C 2.684318 2.688762 3.409149 2.465000 2.688016 14 H 3.677674 3.682763 4.232623 2.688446 3.034231 15 H 3.028193 2.450344 3.682896 2.684675 2.445418 16 H 2.441540 3.029578 3.677854 3.409114 3.680193 17 N 2.129240 2.128961 2.129203 1.509546 2.128761 11 12 13 14 15 11 H 0.000000 12 H 1.786492 0.000000 13 C 2.684726 3.409161 0.000000 14 H 2.445940 3.680679 1.090200 0.000000 15 H 3.023203 3.679872 1.090223 1.786546 0.000000 16 H 3.679887 4.232744 1.090190 1.786482 1.786575 17 N 2.129066 2.129261 1.509499 2.129055 2.129050 16 17 16 H 0.000000 17 N 2.129137 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488173 -0.219463 -0.127366 2 1 0 -1.667410 -1.018290 -0.847343 3 1 0 -1.888583 -0.498437 0.847533 4 1 0 -1.952962 0.704741 -0.471399 5 6 0 0.658043 -1.274336 0.471133 6 1 0 0.467189 -2.061147 -0.258974 7 1 0 1.730765 -1.103795 0.564477 8 1 0 0.238193 -1.551901 1.438195 9 6 0 0.262644 1.101016 0.998775 10 1 0 1.339262 1.248535 1.085930 11 1 0 -0.212942 2.016987 0.647583 12 1 0 -0.154016 0.809848 1.963219 13 6 0 0.567460 0.392719 -1.342512 14 1 0 0.083302 1.311021 -1.675449 15 1 0 1.640896 0.552681 -1.238908 16 1 0 0.376335 -0.409878 -2.055129 17 7 0 0.000018 0.000003 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6167379 4.6165455 4.6162503 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0709348939 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -214.181279091 A.U. after 11 cycles Convg = 0.4762D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000020914 -0.000025787 -0.000038466 2 1 -0.000003038 -0.000068948 -0.000074838 3 1 -0.000001968 0.000002302 -0.000052992 4 1 -0.000016654 -0.000020979 0.000006450 5 6 0.000037631 -0.000039474 -0.000064857 6 1 0.000047136 -0.000018943 0.000045461 7 1 -0.000011452 0.000008103 0.000030297 8 1 0.000012995 -0.000002094 -0.000023992 9 6 -0.000003467 0.000069906 -0.000030734 10 1 0.000058339 -0.000017854 0.000037637 11 1 -0.000045915 -0.000004492 0.000012191 12 1 -0.000043358 0.000026360 0.000013024 13 6 0.000024699 0.000011231 -0.000017295 14 1 -0.000025930 -0.000020720 -0.000003032 15 1 -0.000026359 0.000033079 0.000019467 16 1 0.000002701 -0.000011716 0.000015050 17 7 -0.000026274 0.000080028 0.000126630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126630 RMS 0.000038100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000184216 RMS 0.000038845 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 8.67D-07 DEPred=-6.89D-06 R=-1.26D-01 Trust test=-1.26D-01 RLast= 3.92D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00227 0.00230 0.00230 0.00316 0.04731 Eigenvalues --- 0.04734 0.04759 0.05819 0.05821 0.05821 Eigenvalues --- 0.05822 0.05823 0.05823 0.05824 0.05892 Eigenvalues --- 0.13344 0.14384 0.14644 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16069 0.16887 0.28507 Eigenvalues --- 0.28519 0.28593 0.31128 0.36532 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.45371854D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86951 0.12474 0.00576 Iteration 1 RMS(Cart)= 0.00262477 RMS(Int)= 0.00000460 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06025 -0.00006 0.00005 -0.00026 -0.00021 2.06004 R2 2.06022 -0.00004 0.00006 -0.00023 -0.00017 2.06005 R3 2.06018 -0.00002 0.00006 -0.00017 -0.00011 2.06008 R4 2.85286 -0.00018 0.00027 -0.00110 -0.00082 2.85204 R5 2.06019 -0.00004 0.00005 -0.00019 -0.00014 2.06005 R6 2.06018 -0.00002 0.00006 -0.00018 -0.00012 2.06005 R7 2.06017 -0.00002 0.00004 -0.00015 -0.00010 2.06007 R8 2.85273 -0.00009 0.00028 -0.00081 -0.00053 2.85220 R9 2.06012 -0.00004 0.00006 -0.00022 -0.00017 2.05995 R10 2.06017 -0.00004 0.00006 -0.00022 -0.00017 2.06000 R11 2.06018 0.00001 0.00006 -0.00009 -0.00004 2.06014 R12 2.85263 -0.00008 0.00031 -0.00086 -0.00055 2.85208 R13 2.06018 -0.00003 0.00006 -0.00019 -0.00013 2.06005 R14 2.06022 -0.00002 0.00006 -0.00018 -0.00012 2.06010 R15 2.06016 -0.00001 0.00006 -0.00016 -0.00009 2.06006 R16 2.85254 -0.00001 0.00034 -0.00070 -0.00037 2.85217 A1 1.92054 0.00006 0.00016 -0.00003 0.00013 1.92067 A2 1.92054 0.00004 0.00017 -0.00006 0.00011 1.92065 A3 1.90107 -0.00011 -0.00025 -0.00018 -0.00042 1.90065 A4 1.92041 0.00001 0.00015 -0.00013 0.00002 1.92043 A5 1.90054 -0.00003 -0.00014 0.00009 -0.00005 1.90048 A6 1.90039 0.00002 -0.00010 0.00031 0.00021 1.90060 A7 1.92037 0.00002 0.00016 -0.00002 0.00014 1.92051 A8 1.92079 0.00001 0.00013 -0.00030 -0.00017 1.92061 A9 1.90067 -0.00006 -0.00013 -0.00008 -0.00021 1.90046 A10 1.92071 -0.00001 0.00016 -0.00035 -0.00019 1.92052 A11 1.90030 0.00005 -0.00010 0.00048 0.00038 1.90069 A12 1.90063 -0.00001 -0.00023 0.00029 0.00005 1.90069 A13 1.92078 -0.00003 0.00017 -0.00039 -0.00022 1.92056 A14 1.92075 0.00000 0.00013 -0.00023 -0.00010 1.92065 A15 1.90012 0.00009 -0.00007 0.00066 0.00059 1.90071 A16 1.92053 0.00002 0.00013 -0.00020 -0.00007 1.92046 A17 1.90051 0.00000 -0.00015 0.00025 0.00010 1.90062 A18 1.90077 -0.00008 -0.00022 -0.00008 -0.00030 1.90047 A19 1.92058 0.00001 0.00014 -0.00011 0.00003 1.92061 A20 1.92052 0.00001 0.00013 -0.00014 -0.00001 1.92051 A21 1.90055 0.00000 -0.00009 0.00018 0.00009 1.90064 A22 1.92064 0.00000 0.00013 -0.00033 -0.00020 1.92044 A23 1.90052 0.00000 -0.00014 0.00025 0.00011 1.90063 A24 1.90067 -0.00003 -0.00019 0.00017 -0.00002 1.90065 A25 1.91060 0.00003 -0.00002 0.00008 0.00006 1.91066 A26 1.91066 -0.00003 -0.00001 -0.00031 -0.00032 1.91034 A27 1.91065 -0.00002 0.00000 -0.00011 -0.00010 1.91054 A28 1.91068 -0.00002 -0.00001 -0.00009 -0.00010 1.91059 A29 1.91062 -0.00001 0.00000 0.00004 0.00004 1.91066 A30 1.91059 0.00005 0.00004 0.00038 0.00042 1.91101 D1 -1.04341 -0.00001 -0.00080 -0.00139 -0.00219 -1.04560 D2 -3.13786 0.00001 -0.00077 -0.00115 -0.00191 -3.13978 D3 1.05096 -0.00002 -0.00081 -0.00136 -0.00217 1.04879 D4 1.05121 -0.00002 -0.00083 -0.00149 -0.00232 1.04889 D5 -1.04325 0.00000 -0.00080 -0.00124 -0.00204 -1.04529 D6 -3.13761 -0.00003 -0.00084 -0.00146 -0.00230 -3.13990 D7 -3.13793 -0.00001 -0.00080 -0.00140 -0.00220 -3.14013 D8 1.05080 0.00001 -0.00077 -0.00116 -0.00192 1.04888 D9 -1.04356 -0.00002 -0.00081 -0.00137 -0.00218 -1.04574 D10 1.05241 -0.00002 -0.00102 -0.00239 -0.00341 1.04900 D11 -3.13634 -0.00005 -0.00105 -0.00278 -0.00383 -3.14016 D12 -1.04197 -0.00001 -0.00101 -0.00234 -0.00335 -1.04532 D13 -3.13675 0.00000 -0.00096 -0.00218 -0.00314 -3.13988 D14 -1.04231 -0.00003 -0.00099 -0.00256 -0.00355 -1.04586 D15 1.05205 0.00001 -0.00095 -0.00212 -0.00307 1.04898 D16 -1.04233 0.00000 -0.00096 -0.00215 -0.00311 -1.04544 D17 1.05211 -0.00003 -0.00099 -0.00253 -0.00353 1.04859 D18 -3.13671 0.00002 -0.00095 -0.00209 -0.00305 -3.13976 D19 3.13778 0.00001 0.00089 0.00285 0.00374 3.14152 D20 1.04338 0.00001 0.00093 0.00299 0.00392 1.04730 D21 -1.05101 0.00000 0.00091 0.00276 0.00368 -1.04733 D22 -1.05108 0.00003 0.00096 0.00292 0.00389 -1.04719 D23 3.13770 0.00002 0.00100 0.00307 0.00407 -3.14142 D24 1.04332 0.00002 0.00098 0.00284 0.00382 1.04714 D25 1.04333 0.00001 0.00090 0.00278 0.00368 1.04702 D26 -1.05107 0.00001 0.00094 0.00292 0.00386 -1.04721 D27 3.13773 0.00000 0.00092 0.00270 0.00362 3.14135 D28 1.04327 0.00000 0.00048 0.00412 0.00460 1.04787 D29 3.13763 0.00001 0.00046 0.00418 0.00464 -3.14092 D30 -1.05114 0.00002 0.00047 0.00433 0.00480 -1.04634 D31 3.13761 0.00001 0.00052 0.00424 0.00476 -3.14082 D32 -1.05122 0.00003 0.00050 0.00430 0.00480 -1.04642 D33 1.04320 0.00003 0.00051 0.00445 0.00496 1.04816 D34 -1.05109 0.00000 0.00049 0.00409 0.00457 -1.04652 D35 1.04327 0.00001 0.00046 0.00415 0.00461 1.04787 D36 3.13769 0.00002 0.00047 0.00430 0.00477 -3.14073 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.008737 0.001800 NO RMS Displacement 0.002625 0.001200 NO Predicted change in Energy=-1.049971D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312587 0.386968 1.232257 2 1 0 -2.682264 1.412465 1.223764 3 1 0 -2.679876 -0.135342 2.115818 4 1 0 -1.222498 0.382636 1.222101 5 6 0 -4.325012 -0.324041 -0.000296 6 1 0 -4.677772 0.707437 -0.002048 7 1 0 -4.678136 -0.841075 -0.892693 8 1 0 -4.678309 -0.838215 0.893690 9 6 0 -2.312869 -1.747284 0.000230 10 1 0 -2.681234 -2.252232 -0.892859 11 1 0 -1.222817 -1.736567 0.000511 12 1 0 -2.681634 -2.251661 0.893600 13 6 0 -2.312339 0.387423 -1.232290 14 1 0 -1.222266 0.381208 -1.223073 15 1 0 -2.681477 -0.133024 -2.116211 16 1 0 -2.680107 1.413607 -1.222346 17 7 0 -2.815693 -0.324251 -0.000155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090127 0.000000 3 H 1.090132 1.786469 0.000000 4 H 1.090145 1.786468 1.786331 0.000000 5 C 2.464665 2.685591 2.687010 3.408701 0.000000 6 H 2.687063 2.445758 3.031043 3.680075 1.090132 7 H 3.408713 3.679856 3.679979 4.232169 1.090134 8 H 2.685580 3.026336 2.445683 3.679804 1.090140 9 C 2.464329 3.408445 2.684914 2.686715 2.464617 10 H 3.408430 4.232033 3.678772 3.680149 2.686372 11 H 2.685926 3.680046 3.026791 2.446080 3.408643 12 H 2.685748 3.678971 2.443896 3.029275 2.686160 13 C 2.464547 2.686960 3.408547 2.685481 2.464719 14 H 2.686536 3.030197 3.679625 2.445174 3.408752 15 H 3.408623 3.680213 4.232030 3.679518 2.686036 16 H 2.685914 2.446111 3.680024 3.027019 2.686734 17 N 1.509234 2.128841 2.128726 2.128819 1.509319 6 7 8 9 10 6 H 0.000000 7 H 1.786375 0.000000 8 H 1.786445 1.786385 0.000000 9 C 3.408581 2.685706 2.687002 0.000000 10 H 3.679585 2.445196 3.029771 1.090080 0.000000 11 H 4.232006 3.679531 3.680384 1.090105 1.786337 12 H 3.680082 3.027642 2.446332 1.090180 1.786459 13 C 2.685363 2.687290 3.408781 2.464971 2.686834 14 H 3.679382 3.680511 4.232246 2.686329 3.028635 15 H 3.026756 2.446422 3.680236 2.687198 2.446964 16 H 2.445091 3.030574 3.679826 3.408927 3.680616 17 N 2.128784 2.128949 2.128957 1.509256 2.128875 11 12 13 14 15 11 H 0.000000 12 H 1.786358 0.000000 13 C 2.686669 3.408892 0.000000 14 H 2.445839 3.679953 1.090130 0.000000 15 H 3.029778 3.680704 1.090159 1.786457 0.000000 16 H 3.680036 4.232188 1.090139 1.786378 1.786355 17 N 2.128824 2.128774 1.509304 2.128898 2.128914 16 17 16 H 0.000000 17 N 2.128916 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330664 0.806295 -1.232080 2 1 0 0.466936 0.676282 -1.963728 3 1 0 -1.276032 0.451411 -1.642840 4 1 0 -0.415217 1.857042 -0.954234 5 6 0 0.122273 -1.458014 -0.370496 6 1 0 0.918472 -1.569469 -1.106726 7 1 0 0.359342 -2.031522 0.525762 8 1 0 -0.825105 -1.796201 -0.790627 9 6 0 -1.098329 0.169088 1.021268 10 1 0 -0.850586 -0.416543 1.906668 11 1 0 -1.178628 1.224520 1.281929 12 1 0 -2.036766 -0.181942 0.591611 13 6 0 1.306704 0.482628 0.581276 14 1 0 1.207884 1.535487 0.846051 15 1 0 1.536901 -0.105995 1.469520 16 1 0 2.092412 0.357036 -0.163904 17 7 0 0.000069 -0.000013 0.000101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6187643 4.6182790 4.6173798 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1046892375 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -214.181268759 A.U. after 11 cycles Convg = 0.7030D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000019005 0.000043475 0.000106897 2 1 0.000025365 0.000026183 -0.000009925 3 1 -0.000037791 -0.000025299 -0.000039238 4 1 0.000009115 0.000030591 -0.000026185 5 6 -0.000057168 0.000014790 -0.000011016 6 1 -0.000031986 0.000010370 0.000002014 7 1 -0.000015754 0.000008720 -0.000011905 8 1 0.000008861 0.000003311 0.000045833 9 6 0.000010360 -0.000102933 -0.000003001 10 1 -0.000010563 -0.000037927 -0.000048407 11 1 0.000028339 0.000030041 0.000004074 12 1 0.000025515 0.000006081 -0.000023061 13 6 -0.000032858 -0.000052257 -0.000045480 14 1 0.000046084 0.000004844 -0.000007486 15 1 0.000019337 -0.000006401 -0.000048127 16 1 -0.000008855 0.000024389 0.000011165 17 7 0.000002992 0.000022020 0.000103846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106897 RMS 0.000036583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000116611 RMS 0.000032096 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 1.03D-05 DEPred=-1.05D-06 R=-9.84D+00 Trust test=-9.84D+00 RLast= 2.18D-02 DXMaxT set to 1.26D-01 ITU= -1 -1 1 1 0 Eigenvalues --- 0.00225 0.00230 0.00235 0.00303 0.04708 Eigenvalues --- 0.04735 0.04848 0.05753 0.05821 0.05821 Eigenvalues --- 0.05821 0.05822 0.05823 0.05825 0.05918 Eigenvalues --- 0.13185 0.14389 0.14953 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16062 0.16230 0.18159 0.28332 Eigenvalues --- 0.28520 0.28804 0.35240 0.36613 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37297 0.40026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.60499157D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77593 0.15031 0.07502 -0.00126 Iteration 1 RMS(Cart)= 0.00064127 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06004 0.00002 0.00008 -0.00007 0.00002 2.06006 R2 2.06005 0.00000 0.00008 -0.00010 -0.00002 2.06003 R3 2.06008 0.00001 0.00006 -0.00006 0.00001 2.06008 R4 2.85204 0.00007 0.00036 -0.00025 0.00011 2.85215 R5 2.06005 0.00002 0.00007 -0.00003 0.00003 2.06008 R6 2.06005 0.00001 0.00006 -0.00005 0.00001 2.06007 R7 2.06007 0.00003 0.00005 0.00000 0.00005 2.06012 R8 2.85220 0.00010 0.00029 -0.00008 0.00021 2.85241 R9 2.05995 0.00006 0.00008 0.00004 0.00011 2.06006 R10 2.06000 0.00003 0.00007 -0.00003 0.00004 2.06004 R11 2.06014 -0.00003 0.00005 -0.00011 -0.00007 2.06007 R12 2.85208 0.00012 0.00032 -0.00005 0.00026 2.85235 R13 2.06005 0.00005 0.00007 0.00002 0.00009 2.06014 R14 2.06010 0.00003 0.00007 -0.00001 0.00006 2.06016 R15 2.06006 0.00003 0.00006 -0.00002 0.00004 2.06011 R16 2.85217 0.00007 0.00029 -0.00014 0.00014 2.85232 A1 1.92067 0.00003 0.00003 0.00016 0.00018 1.92085 A2 1.92065 -0.00002 0.00003 -0.00016 -0.00012 1.92053 A3 1.90065 0.00002 -0.00001 0.00002 0.00001 1.90066 A4 1.92043 0.00005 0.00004 0.00029 0.00033 1.92076 A5 1.90048 -0.00008 -0.00003 -0.00038 -0.00041 1.90007 A6 1.90060 0.00000 -0.00007 0.00006 0.00000 1.90060 A7 1.92051 -0.00002 0.00002 -0.00008 -0.00006 1.92045 A8 1.92061 -0.00001 0.00008 -0.00018 -0.00010 1.92051 A9 1.90046 0.00004 0.00001 0.00009 0.00010 1.90056 A10 1.92052 0.00002 0.00010 0.00005 0.00014 1.92066 A11 1.90069 0.00002 -0.00010 0.00022 0.00012 1.90080 A12 1.90069 -0.00003 -0.00011 -0.00008 -0.00019 1.90050 A13 1.92056 0.00001 0.00011 -0.00008 0.00003 1.92058 A14 1.92065 -0.00001 0.00006 0.00001 0.00007 1.92073 A15 1.90071 0.00003 -0.00013 0.00030 0.00017 1.90088 A16 1.92046 0.00000 0.00005 -0.00007 -0.00002 1.92044 A17 1.90062 -0.00005 -0.00007 -0.00025 -0.00032 1.90030 A18 1.90047 0.00002 -0.00002 0.00009 0.00007 1.90054 A19 1.92061 -0.00003 0.00004 -0.00014 -0.00010 1.92051 A20 1.92051 0.00000 0.00004 -0.00010 -0.00006 1.92045 A21 1.90064 0.00000 -0.00003 -0.00005 -0.00008 1.90056 A22 1.92044 -0.00001 0.00008 0.00000 0.00008 1.92052 A23 1.90063 0.00006 -0.00006 0.00036 0.00029 1.90092 A24 1.90065 -0.00002 -0.00007 -0.00006 -0.00013 1.90052 A25 1.91066 -0.00005 -0.00003 -0.00013 -0.00016 1.91051 A26 1.91034 0.00003 0.00007 0.00011 0.00018 1.91051 A27 1.91054 0.00002 0.00002 0.00000 0.00003 1.91057 A28 1.91059 0.00003 0.00002 0.00022 0.00024 1.91083 A29 1.91066 0.00002 -0.00001 0.00010 0.00010 1.91076 A30 1.91101 -0.00006 -0.00007 -0.00031 -0.00038 1.91062 D1 -1.04560 0.00000 0.00003 -0.00120 -0.00117 -1.04677 D2 -3.13978 -0.00003 -0.00001 -0.00146 -0.00148 -3.14125 D3 1.04879 0.00001 0.00002 -0.00115 -0.00113 1.04766 D4 1.04889 0.00000 0.00004 -0.00123 -0.00119 1.04770 D5 -1.04529 -0.00003 0.00000 -0.00149 -0.00149 -1.04678 D6 -3.13990 0.00001 0.00003 -0.00118 -0.00115 -3.14105 D7 -3.14013 0.00001 0.00004 -0.00106 -0.00103 -3.14116 D8 1.04888 -0.00002 -0.00001 -0.00132 -0.00133 1.04754 D9 -1.04574 0.00002 0.00002 -0.00101 -0.00099 -1.04673 D10 1.04900 -0.00001 0.00018 0.00006 0.00024 1.04923 D11 -3.14016 0.00002 0.00025 0.00025 0.00050 -3.13966 D12 -1.04532 -0.00002 0.00017 0.00007 0.00024 -1.04508 D13 -3.13988 -0.00001 0.00015 0.00014 0.00029 -3.13960 D14 -1.04586 0.00002 0.00023 0.00033 0.00055 -1.04531 D15 1.04898 -0.00002 0.00014 0.00015 0.00029 1.04927 D16 -1.04544 0.00000 0.00014 0.00027 0.00042 -1.04502 D17 1.04859 0.00003 0.00022 0.00046 0.00068 1.04927 D18 -3.13976 -0.00001 0.00014 0.00028 0.00042 -3.13934 D19 3.14152 0.00000 -0.00032 0.00101 0.00069 -3.14098 D20 1.04730 0.00002 -0.00034 0.00096 0.00063 1.04792 D21 -1.04733 0.00001 -0.00029 0.00089 0.00060 -1.04674 D22 -1.04719 0.00000 -0.00031 0.00094 0.00063 -1.04656 D23 -3.14142 0.00001 -0.00033 0.00089 0.00057 -3.14085 D24 1.04714 0.00000 -0.00028 0.00082 0.00054 1.04768 D25 1.04702 -0.00002 -0.00030 0.00076 0.00046 1.04748 D26 -1.04721 0.00000 -0.00032 0.00071 0.00040 -1.04681 D27 3.14135 -0.00001 -0.00027 0.00064 0.00037 -3.14147 D28 1.04787 0.00001 -0.00076 0.00000 -0.00076 1.04711 D29 -3.14092 -0.00002 -0.00078 -0.00009 -0.00087 3.14139 D30 -1.04634 -0.00001 -0.00081 0.00005 -0.00076 -1.04709 D31 -3.14082 0.00001 -0.00077 0.00001 -0.00076 -3.14157 D32 -1.04642 -0.00002 -0.00079 -0.00008 -0.00087 -1.04729 D33 1.04816 -0.00001 -0.00082 0.00006 -0.00075 1.04741 D34 -1.04652 0.00002 -0.00075 0.00019 -0.00056 -1.04708 D35 1.04787 -0.00001 -0.00077 0.00009 -0.00068 1.04720 D36 -3.14073 0.00001 -0.00080 0.00024 -0.00056 -3.14129 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002272 0.001800 NO RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-1.844485D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312602 0.387001 1.232333 2 1 0 -2.681267 1.412865 1.223214 3 1 0 -2.681078 -0.134847 2.115656 4 1 0 -1.222509 0.381726 1.222672 5 6 0 -4.325209 -0.323933 0.000035 6 1 0 -4.677974 0.707561 -0.001948 7 1 0 -4.678659 -0.841213 -0.892100 8 1 0 -4.678216 -0.837706 0.894401 9 6 0 -2.312710 -1.747387 -0.000090 10 1 0 -2.680562 -2.252183 -0.893549 11 1 0 -1.222641 -1.736169 0.000595 12 1 0 -2.681540 -2.252178 0.892976 13 6 0 -2.312398 0.387291 -1.232347 14 1 0 -1.222278 0.381653 -1.222696 15 1 0 -2.680814 -0.133463 -2.116428 16 1 0 -2.680657 1.413324 -1.222646 17 7 0 -2.815779 -0.324292 -0.000078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090135 0.000000 3 H 1.090119 1.786579 0.000000 4 H 1.090148 1.786399 1.786530 0.000000 5 C 2.464666 2.686109 2.686033 3.408745 0.000000 6 H 2.687228 2.446490 3.030097 3.680502 1.090150 7 H 3.408805 3.680352 3.679114 4.232353 1.090142 8 H 2.685188 3.026713 2.444184 3.679224 1.090168 9 C 2.464645 3.408738 2.685584 2.686412 2.465030 10 H 3.408821 4.232406 3.679461 3.679917 2.687285 11 H 2.685711 3.679511 3.027335 2.445190 3.408862 12 H 2.686362 3.679891 2.445003 3.029013 2.686470 13 C 2.464681 2.686568 3.408472 2.686077 2.464958 14 H 2.686262 3.028947 3.679602 2.445368 3.408975 15 H 3.408909 3.680263 4.232084 3.679899 2.686956 16 H 2.686211 2.445860 3.679823 3.028196 2.686552 17 N 1.509292 2.128908 2.128465 2.128870 1.509430 6 7 8 9 10 6 H 0.000000 7 H 1.786357 0.000000 8 H 1.786418 1.786504 0.000000 9 C 3.408994 2.685991 2.687610 0.000000 10 H 3.680310 2.446064 3.031192 1.090139 0.000000 11 H 4.232156 3.679933 3.680642 1.090127 1.786421 12 H 3.680582 3.027508 2.446926 1.090145 1.786525 13 C 2.685592 2.687783 3.408925 2.464813 2.686475 14 H 3.679440 3.681204 4.232310 2.686377 3.028535 15 H 3.027705 2.447707 3.681122 2.686845 2.446304 16 H 2.444889 3.030545 3.679574 3.408829 3.680250 17 N 2.128965 2.129138 2.128933 1.509396 2.129164 11 12 13 14 15 11 H 0.000000 12 H 1.786336 0.000000 13 C 2.686409 3.408820 0.000000 14 H 2.445733 3.680024 1.090178 0.000000 15 H 3.029310 3.680416 1.090189 1.786457 0.000000 16 H 3.679868 4.232228 1.090162 1.786397 1.786448 17 N 2.128729 2.128922 1.509381 2.128944 2.129218 16 17 16 H 0.000000 17 N 2.128906 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057662 -0.246675 -1.487795 2 1 0 0.685789 0.516178 -1.948129 3 1 0 0.480240 -1.235808 -1.665003 4 1 0 -0.952645 -0.193619 -1.893857 5 6 0 1.393558 -0.070016 0.575880 6 1 0 2.010457 0.693152 0.101077 7 1 0 1.341193 0.107262 1.650235 8 1 0 1.807015 -1.059566 0.380149 9 6 0 -0.866913 -1.050334 0.650843 10 1 0 -0.902796 -0.863440 1.724243 11 1 0 -1.869840 -0.991608 0.227680 12 1 0 -0.436648 -2.032992 0.456755 13 6 0 -0.584293 1.367004 0.261087 14 1 0 -1.589699 1.407145 -0.158477 15 1 0 -0.621727 1.535691 1.337496 16 1 0 0.048408 2.117682 -0.212860 17 7 0 0.000024 0.000006 0.000086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6181049 4.6177126 4.6171060 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0944847552 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -214.181283845 A.U. after 11 cycles Convg = 0.9220D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000008142 0.000015074 -0.000058103 2 1 -0.000028807 0.000020325 -0.000001379 3 1 0.000045806 0.000011287 0.000078208 4 1 0.000015786 -0.000032561 0.000054001 5 6 -0.000104439 0.000013002 0.000014503 6 1 0.000018343 0.000020349 0.000021832 7 1 0.000073007 -0.000008499 -0.000003794 8 1 0.000029046 -0.000023357 -0.000033844 9 6 0.000005326 0.000007033 -0.000003488 10 1 -0.000025697 0.000025162 -0.000012621 11 1 0.000043315 -0.000023166 0.000031623 12 1 -0.000037322 -0.000012354 0.000024755 13 6 -0.000022970 0.000034126 -0.000089407 14 1 -0.000014356 -0.000031050 0.000002902 15 1 0.000028622 -0.000002144 0.000039988 16 1 -0.000002589 0.000014475 0.000019852 17 7 -0.000031213 -0.000027701 -0.000085028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104439 RMS 0.000036496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000104458 RMS 0.000029706 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.51D-05 DEPred=-1.84D-07 R= 8.18D+01 SS= 1.41D+00 RLast= 4.90D-03 DXNew= 2.1213D-01 1.4703D-02 Trust test= 8.18D+01 RLast= 4.90D-03 DXMaxT set to 1.26D-01 ITU= 1 -1 -1 1 1 0 Eigenvalues --- 0.00104 0.00230 0.00265 0.00305 0.04731 Eigenvalues --- 0.04817 0.04829 0.05608 0.05820 0.05822 Eigenvalues --- 0.05822 0.05823 0.05824 0.05919 0.06433 Eigenvalues --- 0.13750 0.14237 0.14581 0.15186 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.17727 0.25963 0.28484 Eigenvalues --- 0.28797 0.33103 0.34993 0.36750 0.37129 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.38314 0.51880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.17196278D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.48938 0.46782 -0.07599 0.12104 -0.00225 Iteration 1 RMS(Cart)= 0.00104558 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06006 0.00003 0.00006 -0.00003 0.00003 2.06009 R2 2.06003 0.00004 0.00009 -0.00007 0.00001 2.06004 R3 2.06008 0.00002 0.00006 -0.00006 0.00000 2.06008 R4 2.85215 0.00008 0.00026 -0.00011 0.00014 2.85229 R5 2.06008 0.00001 0.00005 -0.00003 0.00002 2.06010 R6 2.06007 -0.00002 0.00006 -0.00009 -0.00003 2.06004 R7 2.06012 -0.00002 0.00003 -0.00004 -0.00001 2.06011 R8 2.85241 -0.00002 0.00019 -0.00014 0.00005 2.85246 R9 2.06006 0.00001 0.00001 0.00006 0.00007 2.06013 R10 2.06004 0.00005 0.00004 0.00003 0.00007 2.06011 R11 2.06007 0.00004 0.00010 -0.00012 -0.00002 2.06005 R12 2.85235 0.00000 0.00020 -0.00009 0.00011 2.85245 R13 2.06014 -0.00002 0.00002 0.00000 0.00002 2.06016 R14 2.06016 -0.00004 0.00004 -0.00007 -0.00003 2.06013 R15 2.06011 0.00002 0.00005 -0.00002 0.00003 2.06014 R16 2.85232 0.00003 0.00028 -0.00022 0.00006 2.85238 A1 1.92085 -0.00003 -0.00001 0.00007 0.00005 1.92091 A2 1.92053 0.00001 0.00015 -0.00019 -0.00004 1.92048 A3 1.90066 -0.00003 -0.00015 0.00013 -0.00003 1.90063 A4 1.92076 -0.00008 -0.00010 0.00003 -0.00007 1.92069 A5 1.90007 0.00010 0.00015 -0.00014 0.00001 1.90008 A6 1.90060 0.00003 -0.00004 0.00011 0.00008 1.90067 A7 1.92045 0.00006 0.00011 0.00003 0.00014 1.92059 A8 1.92051 0.00003 0.00012 -0.00005 0.00007 1.92058 A9 1.90056 0.00000 -0.00010 0.00021 0.00012 1.90068 A10 1.92066 0.00004 0.00002 0.00008 0.00010 1.92076 A11 1.90080 -0.00010 -0.00010 -0.00015 -0.00025 1.90055 A12 1.90050 -0.00002 -0.00006 -0.00012 -0.00018 1.90031 A13 1.92058 0.00002 0.00009 0.00002 0.00011 1.92070 A14 1.92073 0.00002 0.00003 -0.00001 0.00002 1.92075 A15 1.90088 -0.00006 -0.00011 0.00004 -0.00007 1.90081 A16 1.92044 -0.00001 0.00007 -0.00009 -0.00002 1.92042 A17 1.90030 0.00005 0.00009 -0.00012 -0.00003 1.90026 A18 1.90054 -0.00002 -0.00016 0.00015 -0.00001 1.90053 A19 1.92051 0.00000 0.00012 -0.00027 -0.00015 1.92036 A20 1.92045 0.00002 0.00009 -0.00006 0.00003 1.92048 A21 1.90056 -0.00002 0.00002 -0.00016 -0.00014 1.90042 A22 1.92052 0.00002 0.00003 0.00014 0.00017 1.92068 A23 1.90092 -0.00001 -0.00021 0.00038 0.00017 1.90109 A24 1.90052 -0.00001 -0.00005 -0.00003 -0.00008 1.90044 A25 1.91051 0.00003 0.00006 -0.00006 0.00000 1.91050 A26 1.91051 0.00000 -0.00009 0.00023 0.00014 1.91066 A27 1.91057 -0.00002 -0.00001 0.00004 0.00003 1.91060 A28 1.91083 -0.00003 -0.00012 0.00012 0.00000 1.91082 A29 1.91076 -0.00001 -0.00005 0.00006 0.00001 1.91077 A30 1.91062 0.00003 0.00021 -0.00040 -0.00018 1.91044 D1 -1.04677 -0.00001 -0.00005 -0.00072 -0.00076 -1.04753 D2 -3.14125 0.00002 0.00012 -0.00097 -0.00085 3.14109 D3 1.04766 -0.00001 -0.00008 -0.00065 -0.00073 1.04693 D4 1.04770 0.00000 -0.00006 -0.00064 -0.00071 1.04700 D5 -1.04678 0.00002 0.00011 -0.00090 -0.00079 -1.04757 D6 -3.14105 0.00000 -0.00009 -0.00058 -0.00067 3.14146 D7 -3.14116 -0.00002 -0.00012 -0.00062 -0.00074 3.14128 D8 1.04754 0.00001 0.00005 -0.00088 -0.00082 1.04672 D9 -1.04673 -0.00002 -0.00015 -0.00056 -0.00071 -1.04744 D10 1.04923 -0.00001 -0.00092 -0.00107 -0.00199 1.04724 D11 -3.13966 -0.00001 -0.00107 -0.00075 -0.00182 -3.14148 D12 -1.04508 0.00000 -0.00091 -0.00113 -0.00204 -1.04712 D13 -3.13960 0.00000 -0.00090 -0.00100 -0.00190 -3.14150 D14 -1.04531 -0.00001 -0.00105 -0.00068 -0.00173 -1.04703 D15 1.04927 0.00001 -0.00089 -0.00105 -0.00194 1.04733 D16 -1.04502 -0.00003 -0.00097 -0.00107 -0.00204 -1.04706 D17 1.04927 -0.00003 -0.00112 -0.00075 -0.00187 1.04741 D18 -3.13934 -0.00002 -0.00096 -0.00112 -0.00208 -3.14142 D19 -3.14098 0.00000 0.00033 0.00175 0.00208 -3.13890 D20 1.04792 -0.00001 0.00039 0.00160 0.00199 1.04992 D21 -1.04674 0.00000 0.00039 0.00170 0.00209 -1.04465 D22 -1.04656 0.00002 0.00042 0.00173 0.00215 -1.04441 D23 -3.14085 0.00000 0.00048 0.00159 0.00207 -3.13878 D24 1.04768 0.00002 0.00049 0.00168 0.00216 1.04984 D25 1.04748 0.00002 0.00046 0.00164 0.00210 1.04957 D26 -1.04681 0.00001 0.00052 0.00150 0.00202 -1.04479 D27 -3.14147 0.00002 0.00052 0.00159 0.00211 -3.13936 D28 1.04711 0.00000 0.00063 -0.00072 -0.00009 1.04702 D29 3.14139 0.00003 0.00066 -0.00073 -0.00007 3.14132 D30 -1.04709 0.00000 0.00061 -0.00079 -0.00018 -1.04727 D31 -3.14157 -0.00001 0.00066 -0.00092 -0.00026 3.14136 D32 -1.04729 0.00001 0.00070 -0.00093 -0.00023 -1.04753 D33 1.04741 -0.00002 0.00065 -0.00099 -0.00034 1.04707 D34 -1.04708 0.00000 0.00054 -0.00054 0.00000 -1.04708 D35 1.04720 0.00002 0.00057 -0.00055 0.00002 1.04722 D36 -3.14129 -0.00001 0.00052 -0.00060 -0.00008 -3.14137 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004179 0.001800 NO RMS Displacement 0.001046 0.001200 YES Predicted change in Energy=-2.218701D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312426 0.387354 1.232197 2 1 0 -2.680504 1.413441 1.222493 3 1 0 -2.681318 -0.133880 2.115718 4 1 0 -1.222332 0.381494 1.222795 5 6 0 -4.325282 -0.323959 0.000361 6 1 0 -4.678206 0.707492 0.000264 7 1 0 -4.678608 -0.839793 -0.892639 8 1 0 -4.677920 -0.839394 0.893909 9 6 0 -2.312693 -1.747401 -0.000053 10 1 0 -2.679059 -2.251617 -0.894495 11 1 0 -1.222591 -1.736113 0.002567 12 1 0 -2.683043 -2.252742 0.892059 13 6 0 -2.312660 0.387009 -1.232598 14 1 0 -1.222529 0.381388 -1.222960 15 1 0 -2.680924 -0.134001 -2.116569 16 1 0 -2.680971 1.413042 -1.223024 17 7 0 -2.815825 -0.324269 -0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090151 0.000000 3 H 1.090126 1.786632 0.000000 4 H 1.090150 1.786387 1.786494 0.000000 5 C 2.464748 2.686533 2.685793 3.408858 0.000000 6 H 2.686459 2.446021 3.028302 3.680206 1.090159 7 H 3.408759 3.680117 3.679360 4.232310 1.090124 8 H 2.686059 3.028680 2.444788 3.679650 1.090163 9 C 2.464877 3.408932 2.686227 2.686342 2.465097 10 H 3.409018 4.232526 3.680515 3.679435 2.688248 11 H 2.684929 3.678780 3.026622 2.444016 3.408941 12 H 2.687593 3.681044 2.446818 3.030224 2.685568 13 C 2.464795 2.686324 3.408585 2.686596 2.465017 14 H 2.686207 3.028376 3.679720 2.445755 3.408975 15 H 3.409082 3.680205 4.232287 3.680296 2.687265 16 H 2.686257 2.445517 3.679697 3.028820 2.686560 17 N 1.509367 2.128965 2.128546 2.128992 1.509458 6 7 8 9 10 6 H 0.000000 7 H 1.786440 0.000000 8 H 1.786465 1.786548 0.000000 9 C 3.409127 2.686636 2.686623 0.000000 10 H 3.681508 2.447743 3.031205 1.090176 0.000000 11 H 4.232315 3.680875 3.679388 1.090164 1.786551 12 H 3.679532 3.027185 2.444809 1.090134 1.786558 13 C 2.686719 2.686694 3.408893 2.464726 2.685314 14 H 3.680261 3.680337 4.232159 2.686206 3.026893 15 H 3.029559 2.446812 3.680836 2.686689 2.444947 16 H 2.446054 3.029022 3.680038 3.408766 3.679356 17 N 2.129082 2.128964 2.128819 1.509452 2.129190 11 12 13 14 15 11 H 0.000000 12 H 1.786343 0.000000 13 C 2.687291 3.408758 0.000000 14 H 2.446575 3.680359 1.090189 0.000000 15 H 3.030552 3.679798 1.090172 1.786359 0.000000 16 H 3.680507 4.232204 1.090178 1.786440 1.786551 17 N 2.128781 2.128956 1.509413 2.128876 2.129357 16 17 16 H 0.000000 17 N 2.128888 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405422 0.073631 -1.451986 2 1 0 1.050368 0.940826 -1.594973 3 1 0 0.941438 -0.838436 -1.715037 4 1 0 -0.491232 0.169979 -2.064486 5 6 0 1.233106 -0.134177 0.860315 6 1 0 1.871980 0.734431 0.699667 7 1 0 0.929907 -0.186633 1.906111 8 1 0 1.762496 -1.044556 0.578512 9 6 0 -0.894726 -1.196956 0.212600 10 1 0 -1.183997 -1.239742 1.262826 11 1 0 -1.779951 -1.091421 -0.414852 12 1 0 -0.348109 -2.099412 -0.061578 13 6 0 -0.743766 1.257499 0.379144 14 1 0 -1.631492 1.344912 -0.247604 15 1 0 -1.032316 1.194861 1.428568 16 1 0 -0.089658 2.115365 0.221989 17 7 0 0.000050 -0.000022 0.000060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179787 4.6172068 4.6170642 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0899145394 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -214.181281908 A.U. after 10 cycles Convg = 0.2072D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000020556 -0.000074624 0.000001263 2 1 -0.000023398 0.000009299 0.000017443 3 1 0.000027194 0.000029779 0.000063281 4 1 0.000017510 0.000036871 -0.000009414 5 6 0.000048857 -0.000014524 0.000014127 6 1 0.000027592 0.000002356 0.000023755 7 1 -0.000011891 -0.000025744 -0.000003777 8 1 -0.000096693 -0.000015741 -0.000006414 9 6 -0.000011686 0.000028224 0.000073373 10 1 -0.000005687 0.000005420 -0.000000681 11 1 -0.000000626 -0.000015277 -0.000065830 12 1 0.000012918 -0.000012600 -0.000002856 13 6 0.000087777 0.000079034 -0.000054673 14 1 -0.000043791 -0.000018952 0.000061276 15 1 -0.000062450 -0.000019914 0.000064267 16 1 -0.000016231 -0.000036231 -0.000009983 17 7 0.000071161 0.000042623 -0.000165159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165159 RMS 0.000045893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000149870 RMS 0.000034808 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 1.94D-06 DEPred=-2.22D-07 R=-8.73D+00 Trust test=-8.73D+00 RLast= 8.87D-03 DXMaxT set to 6.31D-02 ITU= -1 1 -1 -1 1 1 0 Eigenvalues --- 0.00212 0.00233 0.00259 0.00616 0.04593 Eigenvalues --- 0.04745 0.04825 0.05605 0.05821 0.05822 Eigenvalues --- 0.05823 0.05824 0.05835 0.06203 0.06635 Eigenvalues --- 0.13228 0.14360 0.14439 0.15677 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16025 0.16322 0.22994 0.25462 0.28466 Eigenvalues --- 0.29670 0.33889 0.34407 0.36542 0.37182 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37270 0.40447 0.48378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.66325773D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.27559 0.20677 0.40991 0.05229 0.05544 Iteration 1 RMS(Cart)= 0.00073364 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06009 0.00002 0.00002 -0.00002 0.00000 2.06009 R2 2.06004 0.00003 0.00005 -0.00004 0.00001 2.06005 R3 2.06008 0.00002 0.00003 -0.00003 0.00001 2.06009 R4 2.85229 0.00006 0.00005 -0.00005 0.00001 2.85230 R5 2.06010 0.00000 0.00001 -0.00002 -0.00001 2.06010 R6 2.06004 0.00002 0.00006 -0.00004 0.00002 2.06006 R7 2.06011 0.00003 0.00001 0.00001 0.00002 2.06013 R8 2.85246 0.00003 0.00004 -0.00002 0.00002 2.85248 R9 2.06013 0.00000 -0.00006 0.00005 -0.00001 2.06013 R10 2.06011 0.00000 -0.00003 0.00001 -0.00001 2.06010 R11 2.06005 0.00000 0.00008 -0.00008 0.00000 2.06006 R12 2.85245 -0.00001 -0.00001 -0.00001 -0.00002 2.85243 R13 2.06016 -0.00004 -0.00002 -0.00001 -0.00002 2.06013 R14 2.06013 -0.00002 0.00003 -0.00004 -0.00001 2.06012 R15 2.06014 -0.00003 0.00000 -0.00002 -0.00002 2.06012 R16 2.85238 -0.00006 0.00007 -0.00013 -0.00005 2.85232 A1 1.92091 -0.00004 -0.00010 0.00003 -0.00007 1.92084 A2 1.92048 -0.00001 0.00014 -0.00018 -0.00005 1.92044 A3 1.90063 -0.00002 -0.00003 -0.00002 -0.00005 1.90058 A4 1.92069 -0.00003 -0.00008 0.00010 0.00002 1.92071 A5 1.90008 0.00010 0.00017 -0.00003 0.00014 1.90022 A6 1.90067 0.00000 -0.00010 0.00011 0.00001 1.90068 A7 1.92059 0.00002 -0.00004 0.00002 -0.00002 1.92057 A8 1.92058 -0.00003 0.00006 -0.00012 -0.00006 1.92052 A9 1.90068 -0.00007 -0.00015 0.00003 -0.00012 1.90056 A10 1.92076 -0.00006 -0.00008 -0.00001 -0.00009 1.92067 A11 1.90055 -0.00001 0.00006 -0.00001 0.00005 1.90060 A12 1.90031 0.00015 0.00015 0.00010 0.00025 1.90056 A13 1.92070 -0.00002 -0.00002 -0.00008 -0.00010 1.92059 A14 1.92075 0.00000 -0.00001 -0.00002 -0.00002 1.92073 A15 1.90081 -0.00003 -0.00011 0.00009 -0.00002 1.90080 A16 1.92042 0.00000 0.00007 -0.00002 0.00005 1.92047 A17 1.90026 0.00003 0.00014 -0.00010 0.00004 1.90030 A18 1.90053 0.00003 -0.00007 0.00013 0.00006 1.90059 A19 1.92036 0.00009 0.00020 -0.00006 0.00014 1.92050 A20 1.92048 0.00004 0.00005 0.00003 0.00007 1.92055 A21 1.90042 -0.00008 0.00012 -0.00019 -0.00007 1.90035 A22 1.92068 0.00003 -0.00010 0.00008 -0.00003 1.92066 A23 1.90109 -0.00011 -0.00032 0.00015 -0.00017 1.90092 A24 1.90044 0.00003 0.00006 -0.00002 0.00005 1.90049 A25 1.91050 0.00000 0.00007 -0.00005 0.00001 1.91052 A26 1.91066 0.00001 -0.00017 0.00019 0.00002 1.91068 A27 1.91060 0.00000 -0.00003 0.00003 0.00000 1.91061 A28 1.91082 -0.00001 -0.00011 0.00011 -0.00001 1.91082 A29 1.91077 -0.00001 -0.00006 0.00003 -0.00003 1.91074 A30 1.91044 0.00000 0.00030 -0.00030 0.00000 1.91044 D1 -1.04753 0.00001 0.00105 0.00017 0.00122 -1.04632 D2 3.14109 0.00001 0.00125 -0.00005 0.00121 -3.14089 D3 1.04693 0.00000 0.00100 0.00019 0.00119 1.04812 D4 1.04700 0.00001 0.00102 0.00017 0.00119 1.04819 D5 -1.04757 0.00000 0.00122 -0.00004 0.00118 -1.04639 D6 3.14146 0.00000 0.00097 0.00019 0.00116 -3.14056 D7 3.14128 0.00003 0.00096 0.00034 0.00130 -3.14060 D8 1.04672 0.00003 0.00116 0.00013 0.00129 1.04801 D9 -1.04744 0.00003 0.00091 0.00036 0.00127 -1.04616 D10 1.04724 0.00000 0.00125 -0.00140 -0.00015 1.04709 D11 -3.14148 0.00001 0.00102 -0.00114 -0.00012 3.14158 D12 -1.04712 0.00000 0.00128 -0.00142 -0.00014 -1.04726 D13 -3.14150 -0.00002 0.00115 -0.00137 -0.00022 3.14147 D14 -1.04703 0.00000 0.00092 -0.00111 -0.00019 -1.04722 D15 1.04733 -0.00002 0.00118 -0.00139 -0.00021 1.04712 D16 -1.04706 -0.00001 0.00118 -0.00133 -0.00015 -1.04721 D17 1.04741 0.00001 0.00095 -0.00107 -0.00012 1.04728 D18 -3.14142 -0.00001 0.00121 -0.00135 -0.00014 -3.14156 D19 -3.13890 -0.00001 -0.00187 0.00028 -0.00160 -3.14050 D20 1.04992 -0.00001 -0.00178 0.00017 -0.00162 1.04830 D21 -1.04465 0.00000 -0.00182 0.00025 -0.00158 -1.04622 D22 -1.04441 -0.00003 -0.00188 0.00018 -0.00171 -1.04612 D23 -3.13878 -0.00004 -0.00179 0.00006 -0.00173 -3.14051 D24 1.04984 -0.00003 -0.00183 0.00014 -0.00169 1.04815 D25 1.04957 0.00000 -0.00176 0.00017 -0.00160 1.04798 D26 -1.04479 -0.00001 -0.00167 0.00005 -0.00162 -1.04641 D27 -3.13936 0.00000 -0.00171 0.00013 -0.00157 -3.14093 D28 1.04702 0.00001 0.00017 -0.00007 0.00010 1.04712 D29 3.14132 0.00001 0.00020 -0.00010 0.00010 3.14142 D30 -1.04727 0.00000 0.00020 -0.00014 0.00007 -1.04720 D31 3.14136 0.00001 0.00029 -0.00016 0.00013 3.14149 D32 -1.04753 0.00001 0.00032 -0.00019 0.00013 -1.04740 D33 1.04707 0.00000 0.00032 -0.00022 0.00010 1.04717 D34 -1.04708 -0.00001 0.00001 0.00002 0.00002 -1.04706 D35 1.04722 -0.00001 0.00003 -0.00001 0.00002 1.04724 D36 -3.14137 -0.00002 0.00004 -0.00005 -0.00001 -3.14138 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002863 0.001800 NO RMS Displacement 0.000734 0.001200 YES Predicted change in Energy=-1.273281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312552 0.387319 1.232300 2 1 0 -2.681612 1.413059 1.223111 3 1 0 -2.680558 -0.134500 2.115853 4 1 0 -1.222453 0.382554 1.222418 5 6 0 -4.325257 -0.323875 0.000104 6 1 0 -4.677993 0.707637 0.000094 7 1 0 -4.678505 -0.839493 -0.893063 8 1 0 -4.678350 -0.839379 0.893447 9 6 0 -2.312760 -1.747433 0.000020 10 1 0 -2.680371 -2.252067 -0.893670 11 1 0 -1.222661 -1.736259 0.001052 12 1 0 -2.681917 -2.252342 0.892872 13 6 0 -2.312416 0.386970 -1.232479 14 1 0 -1.222299 0.381178 -1.222660 15 1 0 -2.680761 -0.134067 -2.116397 16 1 0 -2.680637 1.413024 -1.222992 17 7 0 -2.815790 -0.324276 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090152 0.000000 3 H 1.090132 1.786597 0.000000 4 H 1.090154 1.786361 1.786517 0.000000 5 C 2.464769 2.685936 2.686502 3.408884 0.000000 6 H 2.686307 2.445184 3.029089 3.679743 1.090156 7 H 3.408808 3.679641 3.679998 4.232370 1.090134 8 H 2.686375 3.028055 2.445876 3.680295 1.090174 9 C 2.464889 3.408916 2.685811 2.686982 2.465088 10 H 3.409017 4.232482 3.679853 3.680296 2.687453 11 H 2.685780 3.679696 3.027124 2.445629 3.408948 12 H 2.686903 3.680247 2.445596 3.030068 2.686370 13 C 2.464779 2.686836 3.408634 2.685993 2.464973 14 H 2.686172 3.029219 3.679418 2.445079 3.408900 15 H 3.408988 3.680477 4.232251 3.679843 2.687000 16 H 2.686265 2.446103 3.680043 3.027903 2.686551 17 N 1.509372 2.128933 2.128656 2.129005 1.509467 6 7 8 9 10 6 H 0.000000 7 H 1.786432 0.000000 8 H 1.786432 1.786510 0.000000 9 C 3.409060 2.686765 2.686781 0.000000 10 H 3.680917 2.447020 3.030081 1.090172 0.000000 11 H 4.232250 3.680556 3.680020 1.090157 1.786478 12 H 3.680061 3.028543 2.445856 1.090135 1.786543 13 C 2.686637 2.686595 3.408979 2.464697 2.686019 14 H 3.680152 3.680222 4.232252 2.686082 3.027901 15 H 3.029346 2.446457 3.680623 2.686558 2.445606 16 H 2.446005 3.028888 3.680148 3.408750 3.679856 17 N 2.129000 2.129014 2.129019 1.509442 2.129165 11 12 13 14 15 11 H 0.000000 12 H 1.786368 0.000000 13 C 2.686497 3.408756 0.000000 14 H 2.445610 3.679862 1.090176 0.000000 15 H 3.029301 3.680053 1.090169 1.786436 0.000000 16 H 3.679940 4.232232 1.090166 1.786464 1.786522 17 N 2.128792 2.128990 1.509384 2.128792 2.129205 16 17 16 H 0.000000 17 N 2.128888 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385433 0.895617 -1.152135 2 1 0 1.095478 1.642479 -0.796514 3 1 0 0.841945 0.288077 -1.933723 4 1 0 -0.510781 1.384588 -1.534425 5 6 0 1.232916 -0.683024 0.540423 6 1 0 1.935752 0.076624 0.883057 7 1 0 0.944253 -1.326867 1.371406 8 1 0 1.683842 -1.277918 -0.254088 9 6 0 -0.983014 -1.040709 -0.478584 10 1 0 -1.255749 -1.681280 0.360320 11 1 0 -1.868299 -0.537236 -0.867461 12 1 0 -0.514912 -1.633446 -1.264675 13 6 0 -0.635314 0.828072 1.090330 14 1 0 -1.523798 1.316672 0.689894 15 1 0 -0.909999 0.172817 1.917167 16 1 0 0.081904 1.576103 1.428723 17 7 0 0.000035 -0.000050 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179897 4.6172021 4.6171208 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0903360487 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -214.181268574 A.U. after 10 cycles Convg = 0.6517D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000066189 0.000028623 -0.000005501 2 1 -0.000050767 -0.000011738 0.000024209 3 1 -0.000036823 -0.000020867 0.000015478 4 1 0.000002270 -0.000059757 0.000004032 5 6 -0.000036529 0.000014954 -0.000013665 6 1 0.000064144 0.000050791 0.000040499 7 1 0.000046523 -0.000074467 0.000001181 8 1 0.000008433 -0.000034991 0.000006878 9 6 0.000067197 -0.000046430 0.000020935 10 1 -0.000038994 0.000044192 -0.000014290 11 1 0.000039710 0.000020698 -0.000008731 12 1 -0.000053057 0.000049639 0.000003945 13 6 -0.000022889 0.000025548 0.000020264 14 1 -0.000006416 0.000000925 -0.000026720 15 1 -0.000013640 0.000020540 -0.000030264 16 1 -0.000004702 0.000021138 -0.000038609 17 7 -0.000030649 -0.000028798 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074467 RMS 0.000034026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000099824 RMS 0.000034567 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.33D-05 DEPred=-1.27D-07 R=-1.05D+02 Trust test=-1.05D+02 RLast= 6.17D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 -1 1 1 0 Eigenvalues --- 0.00174 0.00260 0.00334 0.00540 0.04532 Eigenvalues --- 0.04742 0.05067 0.05525 0.05821 0.05823 Eigenvalues --- 0.05823 0.05861 0.06152 0.06224 0.07402 Eigenvalues --- 0.12320 0.14214 0.14639 0.15495 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.17655 0.20351 0.24038 0.25852 0.28562 Eigenvalues --- 0.30844 0.33181 0.36355 0.36644 0.37150 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37389 0.38146 0.44204 0.87629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.14941964D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.46465 0.18587 0.04228 0.26515 0.04205 Iteration 1 RMS(Cart)= 0.00049516 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06009 0.00001 -0.00001 0.00003 0.00002 2.06011 R2 2.06005 0.00003 0.00000 0.00002 0.00003 2.06008 R3 2.06009 0.00000 0.00000 0.00001 0.00001 2.06010 R4 2.85230 -0.00001 -0.00005 0.00015 0.00010 2.85240 R5 2.06010 0.00003 -0.00001 0.00004 0.00004 2.06013 R6 2.06006 0.00002 0.00000 0.00002 0.00003 2.06008 R7 2.06013 0.00002 -0.00002 0.00008 0.00006 2.06020 R8 2.85248 -0.00008 -0.00007 0.00010 0.00003 2.85251 R9 2.06013 0.00000 -0.00005 0.00012 0.00008 2.06020 R10 2.06010 0.00004 -0.00002 0.00009 0.00006 2.06016 R11 2.06006 0.00000 0.00003 -0.00008 -0.00005 2.06000 R12 2.85243 -0.00006 -0.00008 0.00015 0.00007 2.85250 R13 2.06013 0.00000 -0.00002 0.00003 0.00001 2.06014 R14 2.06012 0.00002 0.00000 0.00002 0.00002 2.06014 R15 2.06012 0.00001 -0.00001 0.00002 0.00001 2.06013 R16 2.85232 0.00008 -0.00002 0.00014 0.00012 2.85245 A1 1.92084 -0.00001 -0.00004 -0.00003 -0.00007 1.92077 A2 1.92044 0.00005 0.00007 -0.00001 0.00007 1.92050 A3 1.90058 0.00000 0.00005 -0.00013 -0.00008 1.90050 A4 1.92071 0.00002 -0.00009 0.00027 0.00018 1.92089 A5 1.90022 -0.00003 0.00005 -0.00022 -0.00017 1.90005 A6 1.90068 -0.00002 -0.00004 0.00011 0.00007 1.90074 A7 1.92057 0.00010 -0.00003 0.00036 0.00033 1.92090 A8 1.92052 0.00004 0.00005 -0.00009 -0.00004 1.92048 A9 1.90056 -0.00009 0.00000 -0.00027 -0.00027 1.90028 A10 1.92067 0.00001 -0.00002 -0.00004 -0.00007 1.92060 A11 1.90060 -0.00006 0.00001 -0.00013 -0.00012 1.90048 A12 1.90056 0.00000 -0.00001 0.00018 0.00016 1.90073 A13 1.92059 0.00004 0.00002 0.00004 0.00005 1.92065 A14 1.92073 0.00005 -0.00001 0.00006 0.00005 1.92077 A15 1.90080 -0.00007 -0.00004 -0.00005 -0.00010 1.90070 A16 1.92047 0.00005 -0.00001 0.00022 0.00021 1.92068 A17 1.90030 0.00001 0.00009 -0.00015 -0.00006 1.90024 A18 1.90059 -0.00010 -0.00004 -0.00012 -0.00016 1.90043 A19 1.92050 -0.00002 0.00001 -0.00002 -0.00001 1.92049 A20 1.92055 -0.00002 -0.00003 0.00011 0.00008 1.92063 A21 1.90035 0.00002 0.00011 -0.00025 -0.00015 1.90020 A22 1.92066 -0.00004 -0.00006 -0.00001 -0.00007 1.92059 A23 1.90092 0.00001 -0.00006 0.00010 0.00003 1.90095 A24 1.90049 0.00006 0.00004 0.00007 0.00012 1.90061 A25 1.91052 0.00000 0.00004 -0.00019 -0.00015 1.91037 A26 1.91068 -0.00004 -0.00010 0.00017 0.00006 1.91074 A27 1.91061 0.00005 -0.00002 0.00031 0.00029 1.91090 A28 1.91082 0.00000 -0.00006 0.00008 0.00001 1.91083 A29 1.91074 -0.00003 -0.00002 -0.00002 -0.00004 1.91070 A30 1.91044 0.00002 0.00016 -0.00035 -0.00019 1.91026 D1 -1.04632 0.00002 0.00007 -0.00032 -0.00025 -1.04657 D2 -3.14089 0.00004 0.00018 -0.00040 -0.00022 -3.14111 D3 1.04812 0.00001 0.00006 -0.00027 -0.00021 1.04791 D4 1.04819 -0.00001 0.00007 -0.00056 -0.00049 1.04770 D5 -1.04639 0.00001 0.00019 -0.00065 -0.00046 -1.04685 D6 -3.14056 -0.00002 0.00006 -0.00051 -0.00045 -3.14101 D7 -3.14060 -0.00003 -0.00003 -0.00030 -0.00033 -3.14093 D8 1.04801 -0.00001 0.00009 -0.00038 -0.00030 1.04771 D9 -1.04616 -0.00004 -0.00004 -0.00025 -0.00029 -1.04645 D10 1.04709 0.00002 0.00085 -0.00176 -0.00091 1.04618 D11 3.14158 -0.00002 0.00071 -0.00162 -0.00092 3.14066 D12 -1.04726 -0.00002 0.00086 -0.00202 -0.00116 -1.04842 D13 3.14147 0.00005 0.00082 -0.00157 -0.00074 3.14073 D14 -1.04722 0.00000 0.00068 -0.00143 -0.00075 -1.04797 D15 1.04712 0.00001 0.00083 -0.00182 -0.00099 1.04613 D16 -1.04721 0.00002 0.00079 -0.00159 -0.00080 -1.04800 D17 1.04728 -0.00002 0.00065 -0.00146 -0.00080 1.04648 D18 -3.14156 -0.00002 0.00080 -0.00185 -0.00105 3.14058 D19 -3.14050 -0.00004 -0.00024 -0.00047 -0.00071 -3.14121 D20 1.04830 -0.00001 -0.00019 -0.00039 -0.00058 1.04772 D21 -1.04622 0.00001 -0.00022 -0.00020 -0.00043 -1.04665 D22 -1.04612 -0.00002 -0.00019 -0.00055 -0.00074 -1.04686 D23 -3.14051 0.00000 -0.00014 -0.00047 -0.00061 -3.14112 D24 1.04815 0.00003 -0.00018 -0.00028 -0.00046 1.04769 D25 1.04798 -0.00001 -0.00017 -0.00044 -0.00062 1.04736 D26 -1.04641 0.00002 -0.00012 -0.00036 -0.00049 -1.04690 D27 -3.14093 0.00004 -0.00016 -0.00017 -0.00033 -3.14126 D28 1.04712 0.00001 0.00002 0.00059 0.00061 1.04772 D29 3.14142 0.00001 0.00005 0.00054 0.00058 -3.14119 D30 -1.04720 0.00001 0.00006 0.00041 0.00046 -1.04674 D31 3.14149 0.00000 0.00005 0.00047 0.00053 -3.14117 D32 -1.04740 0.00001 0.00008 0.00042 0.00050 -1.04690 D33 1.04717 0.00001 0.00009 0.00029 0.00038 1.04755 D34 -1.04706 -0.00001 -0.00003 0.00057 0.00053 -1.04653 D35 1.04724 0.00000 0.00000 0.00051 0.00051 1.04775 D36 -3.14138 0.00000 0.00000 0.00038 0.00039 -3.14099 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001918 0.001800 NO RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-8.429581D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312707 0.387426 1.232471 2 1 0 -2.681721 1.413191 1.223056 3 1 0 -2.681267 -0.134298 2.115866 4 1 0 -1.222602 0.382536 1.222962 5 6 0 -4.325202 -0.323897 0.000149 6 1 0 -4.677714 0.707711 0.001109 7 1 0 -4.678306 -0.838871 -0.893462 8 1 0 -4.678448 -0.840143 0.893044 9 6 0 -2.312585 -1.747382 0.000032 10 1 0 -2.680715 -2.252121 -0.893434 11 1 0 -1.222453 -1.736068 0.000434 12 1 0 -2.681374 -2.252032 0.893149 13 6 0 -2.312412 0.386818 -1.232660 14 1 0 -1.222292 0.380500 -1.223038 15 1 0 -2.681159 -0.134121 -2.116480 16 1 0 -2.680216 1.413027 -1.223234 17 7 0 -2.815718 -0.324223 0.000037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090146 1.786570 0.000000 4 H 1.090157 1.786414 1.786644 0.000000 5 C 2.464697 2.685890 2.686025 3.408877 0.000000 6 H 2.685534 2.444350 3.027702 3.679193 1.090175 7 H 3.408733 3.679373 3.679762 4.232373 1.090148 8 H 2.686795 3.028752 2.445863 3.680578 1.090208 9 C 2.465017 3.408998 2.686023 2.687038 2.465144 10 H 3.409121 4.232498 3.679818 3.680576 2.687168 11 H 2.686223 3.679959 3.028012 2.446029 3.408999 12 H 2.686595 3.680040 2.445370 3.029478 2.686507 13 C 2.465132 2.687075 3.408848 2.686593 2.465006 14 H 2.686741 3.029812 3.679933 2.446000 3.408872 15 H 3.409288 3.680581 4.232346 3.680516 2.686821 16 H 2.686524 2.446291 3.680192 3.028271 2.686922 17 N 1.509423 2.128929 2.128587 2.129101 1.509484 6 7 8 9 10 6 H 0.000000 7 H 1.786666 0.000000 8 H 1.786449 1.786507 0.000000 9 C 3.409005 2.687072 2.686607 0.000000 10 H 3.680872 2.446967 3.029211 1.090211 0.000000 11 H 4.232125 3.680616 3.680127 1.090191 1.786571 12 H 3.679835 3.029314 2.445759 1.090108 1.786583 13 C 2.686971 2.686042 3.409132 2.464617 2.686022 14 H 3.680427 3.679609 4.232350 2.685613 3.027594 15 H 3.029702 2.445617 3.680335 2.686648 2.445765 16 H 2.446730 3.028558 3.680807 3.408771 3.679956 17 N 2.128831 2.128953 2.129178 1.509478 2.129156 11 12 13 14 15 11 H 0.000000 12 H 1.786507 0.000000 13 C 2.686107 3.408625 0.000000 14 H 2.444737 3.679319 1.090181 0.000000 15 H 3.029089 3.680138 1.090178 1.786440 0.000000 16 H 3.679570 4.232226 1.090172 1.786520 1.786492 17 N 2.128802 2.128883 1.509449 2.128744 2.129293 16 17 16 H 0.000000 17 N 2.129035 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842630 0.967826 0.794828 2 1 0 1.449083 0.406424 1.505811 3 1 0 1.485646 1.520483 0.109614 4 1 0 0.184355 1.655245 1.326404 5 6 0 0.899873 -0.959072 -0.740918 6 1 0 1.506051 -1.504487 -0.017350 7 1 0 0.282394 -1.653751 -1.310624 8 1 0 1.542566 -0.391687 -1.414398 9 6 0 -0.845318 0.764064 -0.990003 10 1 0 -1.449817 0.056746 -1.558197 11 1 0 -1.490405 1.453440 -0.444898 12 1 0 -0.188761 1.318110 -1.661047 13 6 0 -0.897198 -0.772846 0.936017 14 1 0 -1.542529 -0.071459 1.465260 15 1 0 -1.500731 -1.468685 0.352884 16 1 0 -0.278001 -1.320311 1.646898 17 7 0 0.000033 0.000015 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6182240 4.6169633 4.6165937 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0865004738 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -214.181257958 A.U. after 12 cycles Convg = 0.1304D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000013364 -0.000050127 0.000024075 2 1 -0.000074057 0.000020971 0.000009185 3 1 0.000045165 0.000042456 0.000016518 4 1 -0.000005863 -0.000047549 -0.000059283 5 6 0.000048324 0.000051357 -0.000042703 6 1 -0.000018328 0.000023985 -0.000047818 7 1 -0.000008039 -0.000068919 0.000015333 8 1 0.000029133 -0.000015078 0.000031961 9 6 -0.000001087 -0.000022336 -0.000028215 10 1 -0.000048163 0.000017758 0.000057908 11 1 0.000028524 0.000045730 -0.000034820 12 1 -0.000019312 0.000023050 0.000045693 13 6 0.000096786 0.000095292 0.000088839 14 1 -0.000007275 0.000001416 -0.000025553 15 1 -0.000012367 -0.000037871 -0.000000516 16 1 -0.000066360 -0.000015749 -0.000011025 17 7 -0.000000446 -0.000064386 -0.000039577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096786 RMS 0.000041976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000116331 RMS 0.000033494 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 1.06D-05 DEPred=-8.43D-08 R=-1.26D+02 Trust test=-1.26D+02 RLast= 3.80D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 -1 -1 1 1 0 Eigenvalues --- 0.00122 0.00226 0.00345 0.01565 0.04483 Eigenvalues --- 0.04731 0.05102 0.05384 0.05622 0.05823 Eigenvalues --- 0.05824 0.05833 0.06039 0.06273 0.07509 Eigenvalues --- 0.12227 0.13771 0.14513 0.14913 0.15782 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.17696 0.23661 0.25227 0.28195 0.28692 Eigenvalues --- 0.30227 0.33062 0.36329 0.36667 0.36784 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37292 0.37901 0.42093 0.42926 0.71304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.75538825D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.24324 0.15687 -0.05472 0.32481 0.32979 Iteration 1 RMS(Cart)= 0.00069108 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06011 0.00004 -0.00004 0.00006 0.00002 2.06013 R2 2.06008 -0.00001 -0.00003 0.00005 0.00002 2.06010 R3 2.06010 -0.00001 -0.00001 0.00003 0.00002 2.06012 R4 2.85240 -0.00003 -0.00021 0.00022 0.00001 2.85241 R5 2.06013 0.00003 -0.00005 0.00006 0.00001 2.06014 R6 2.06008 0.00002 -0.00001 0.00003 0.00002 2.06010 R7 2.06020 0.00002 -0.00007 0.00005 -0.00002 2.06017 R8 2.85251 -0.00005 -0.00014 0.00012 -0.00002 2.85250 R9 2.06020 -0.00003 -0.00013 0.00008 -0.00006 2.06014 R10 2.06016 0.00002 -0.00010 0.00009 -0.00001 2.06015 R11 2.06000 0.00003 0.00007 0.00001 0.00008 2.06008 R12 2.85250 -0.00007 -0.00020 0.00016 -0.00004 2.85246 R13 2.06014 0.00000 -0.00004 0.00004 0.00000 2.06015 R14 2.06014 0.00001 -0.00001 0.00002 0.00002 2.06016 R15 2.06013 0.00001 -0.00003 0.00005 0.00002 2.06014 R16 2.85245 -0.00002 -0.00015 0.00018 0.00003 2.85247 A1 1.92077 -0.00003 0.00000 -0.00001 -0.00001 1.92076 A2 1.92050 0.00007 0.00005 0.00010 0.00014 1.92065 A3 1.90050 -0.00001 0.00010 -0.00008 0.00002 1.90053 A4 1.92089 0.00000 -0.00021 0.00005 -0.00017 1.92073 A5 1.90005 0.00009 0.00017 -0.00001 0.00016 1.90021 A6 1.90074 -0.00012 -0.00010 -0.00005 -0.00015 1.90059 A7 1.92090 0.00000 -0.00031 0.00023 -0.00008 1.92082 A8 1.92048 0.00003 0.00006 0.00009 0.00014 1.92062 A9 1.90028 0.00002 0.00017 -0.00006 0.00010 1.90039 A10 1.92060 0.00000 -0.00001 0.00004 0.00003 1.92063 A11 1.90048 0.00000 0.00019 -0.00021 -0.00002 1.90045 A12 1.90073 -0.00005 -0.00009 -0.00009 -0.00018 1.90055 A13 1.92065 0.00004 -0.00006 0.00015 0.00009 1.92074 A14 1.92077 0.00002 -0.00006 0.00005 -0.00001 1.92077 A15 1.90070 -0.00003 0.00007 -0.00016 -0.00008 1.90062 A16 1.92068 0.00005 -0.00017 0.00015 -0.00002 1.92066 A17 1.90024 -0.00004 0.00015 -0.00008 0.00008 1.90032 A18 1.90043 -0.00005 0.00007 -0.00013 -0.00006 1.90037 A19 1.92049 0.00000 0.00005 -0.00002 0.00003 1.92052 A20 1.92063 0.00002 -0.00010 0.00012 0.00001 1.92064 A21 1.90020 0.00004 0.00027 -0.00011 0.00016 1.90036 A22 1.92059 0.00001 -0.00007 0.00007 0.00000 1.92059 A23 1.90095 -0.00004 -0.00013 -0.00002 -0.00015 1.90081 A24 1.90061 -0.00004 -0.00002 -0.00005 -0.00007 1.90054 A25 1.91037 0.00005 0.00016 -0.00003 0.00013 1.91049 A26 1.91074 -0.00002 -0.00021 0.00008 -0.00014 1.91061 A27 1.91090 -0.00003 -0.00026 0.00011 -0.00014 1.91076 A28 1.91083 -0.00003 -0.00008 -0.00002 -0.00011 1.91072 A29 1.91070 -0.00002 0.00001 -0.00003 -0.00002 1.91068 A30 1.91026 0.00006 0.00039 -0.00011 0.00028 1.91054 D1 -1.04657 0.00001 0.00035 0.00009 0.00044 -1.04613 D2 -3.14111 0.00003 0.00048 0.00010 0.00058 -3.14053 D3 1.04791 0.00000 0.00030 0.00011 0.00041 1.04832 D4 1.04770 0.00001 0.00051 0.00003 0.00054 1.04824 D5 -1.04685 0.00004 0.00065 0.00003 0.00068 -1.04617 D6 -3.14101 0.00000 0.00046 0.00005 0.00051 -3.14050 D7 -3.14093 0.00000 0.00029 0.00005 0.00035 -3.14058 D8 1.04771 0.00002 0.00043 0.00006 0.00049 1.04820 D9 -1.04645 -0.00001 0.00024 0.00007 0.00031 -1.04614 D10 1.04618 0.00002 0.00201 -0.00032 0.00169 1.04787 D11 3.14066 0.00001 0.00179 -0.00026 0.00154 -3.14098 D12 -1.04842 0.00004 0.00222 -0.00042 0.00180 -1.04662 D13 3.14073 0.00003 0.00184 -0.00020 0.00164 -3.14082 D14 -1.04797 0.00002 0.00163 -0.00014 0.00148 -1.04648 D15 1.04613 0.00006 0.00205 -0.00030 0.00175 1.04788 D16 -1.04800 0.00001 0.00189 -0.00033 0.00156 -1.04645 D17 1.04648 -0.00001 0.00167 -0.00027 0.00140 1.04789 D18 3.14058 0.00003 0.00210 -0.00043 0.00167 -3.14094 D19 -3.14121 -0.00002 -0.00009 -0.00044 -0.00053 3.14144 D20 1.04772 -0.00004 -0.00010 -0.00044 -0.00054 1.04718 D21 -1.04665 -0.00004 -0.00030 -0.00032 -0.00062 -1.04727 D22 -1.04686 0.00000 -0.00003 -0.00040 -0.00043 -1.04729 D23 -3.14112 -0.00003 -0.00004 -0.00039 -0.00043 -3.14156 D24 1.04769 -0.00003 -0.00023 -0.00028 -0.00051 1.04718 D25 1.04736 0.00001 -0.00010 -0.00034 -0.00044 1.04692 D26 -1.04690 -0.00002 -0.00011 -0.00033 -0.00044 -1.04734 D27 -3.14126 -0.00001 -0.00031 -0.00022 -0.00053 3.14139 D28 1.04772 -0.00002 -0.00021 -0.00044 -0.00065 1.04708 D29 -3.14119 0.00001 -0.00017 -0.00042 -0.00059 3.14141 D30 -1.04674 0.00000 -0.00003 -0.00054 -0.00056 -1.04730 D31 -3.14117 -0.00002 -0.00006 -0.00054 -0.00060 3.14142 D32 -1.04690 0.00001 -0.00002 -0.00053 -0.00054 -1.04744 D33 1.04755 0.00000 0.00012 -0.00064 -0.00051 1.04704 D34 -1.04653 -0.00005 -0.00023 -0.00049 -0.00072 -1.04725 D35 1.04775 -0.00002 -0.00019 -0.00047 -0.00066 1.04708 D36 -3.14099 -0.00003 -0.00005 -0.00059 -0.00064 3.14156 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003386 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-5.876115D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312606 0.387185 1.232507 2 1 0 -2.681903 1.412866 1.223514 3 1 0 -2.680645 -0.134861 2.115944 4 1 0 -1.222494 0.382435 1.222639 5 6 0 -4.325189 -0.323877 -0.000035 6 1 0 -4.677793 0.707707 -0.000683 7 1 0 -4.678212 -0.840176 -0.892925 8 1 0 -4.678329 -0.838891 0.893598 9 6 0 -2.312767 -1.747433 0.000001 10 1 0 -2.681376 -2.252193 -0.893218 11 1 0 -1.222637 -1.736342 0.000042 12 1 0 -2.681361 -2.251868 0.893371 13 6 0 -2.312320 0.387142 -1.232517 14 1 0 -1.222197 0.381428 -1.222678 15 1 0 -2.680638 -0.133989 -2.116413 16 1 0 -2.680712 1.413150 -1.223118 17 7 0 -2.815714 -0.324230 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090175 0.000000 3 H 1.090158 1.786587 0.000000 4 H 1.090167 1.786522 1.786559 0.000000 5 C 2.464804 2.685840 2.686562 3.408889 0.000000 6 H 2.686559 2.445298 3.029626 3.679865 1.090182 7 H 3.408808 3.679778 3.679815 4.232302 1.090158 8 H 2.686032 3.027371 2.445512 3.680041 1.090196 9 C 2.464887 3.408920 2.685691 2.686983 2.465026 10 H 3.408961 4.232400 3.679422 3.680551 2.686690 11 H 2.686330 3.680197 3.027799 2.446214 3.408942 12 H 2.686187 3.679575 2.444668 3.029235 2.686539 13 C 2.465024 2.687152 3.408862 2.686174 2.464996 14 H 2.686440 3.029597 3.679676 2.445317 3.408940 15 H 3.409155 3.680744 4.232356 3.679966 2.686943 16 H 2.686671 2.446632 3.680444 3.028284 2.686540 17 N 1.509428 2.128959 2.128719 2.129000 1.509475 6 7 8 9 10 6 H 0.000000 7 H 1.786628 0.000000 8 H 1.786535 1.786524 0.000000 9 C 3.408968 2.686217 2.686978 0.000000 10 H 3.680124 2.445638 3.029514 1.090181 0.000000 11 H 4.232195 3.679878 3.680444 1.090186 1.786599 12 H 3.680239 3.028389 2.446300 1.090150 1.786589 13 C 2.686194 2.686835 3.409036 2.464855 2.686525 14 H 3.679793 3.680367 4.232334 2.686324 3.028814 15 H 3.028761 2.446615 3.680737 2.686584 2.446016 16 H 2.445471 3.029276 3.680034 3.408913 3.680160 17 N 2.128905 2.128936 2.129033 1.509457 2.129055 11 12 13 14 15 11 H 0.000000 12 H 1.786527 0.000000 13 C 2.686223 3.408807 0.000000 14 H 2.445403 3.679820 1.090182 0.000000 15 H 3.028643 3.680246 1.090187 1.786468 0.000000 16 H 3.679865 4.232244 1.090181 1.786538 1.786510 17 N 2.128838 2.128850 1.509465 2.128878 2.129206 16 17 16 H 0.000000 17 N 2.129005 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748990 0.571871 1.179115 2 1 0 1.171309 -0.248040 1.760385 3 1 0 1.545880 1.218246 0.810861 4 1 0 0.055232 1.146581 1.793014 5 6 0 0.949138 -0.800209 -0.858677 6 1 0 1.368383 -1.609862 -0.261023 7 1 0 0.399162 -1.207880 -1.707073 8 1 0 1.745693 -0.144105 -1.210180 9 6 0 -0.589431 1.125223 -0.815402 10 1 0 -1.127639 0.702134 -1.663826 11 1 0 -1.272692 1.696290 -0.186481 12 1 0 0.218674 1.766597 -1.167583 13 6 0 -1.108685 -0.896891 0.494919 14 1 0 -1.787785 -0.309850 1.113548 15 1 0 -1.643194 -1.304393 -0.363423 16 1 0 -0.673012 -1.705560 1.082062 17 7 0 -0.000012 -0.000018 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176569 4.6172497 4.6169397 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0867578158 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -214.181263976 A.U. after 10 cycles Convg = 0.2535D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000090084 0.000013069 -0.000024643 2 1 0.000017249 0.000016703 -0.000015558 3 1 0.000049507 -0.000025019 0.000018849 4 1 0.000027753 -0.000023401 0.000008034 5 6 -0.000026183 0.000002706 -0.000023555 6 1 0.000041733 -0.000023445 -0.000005953 7 1 -0.000009685 0.000000954 -0.000005169 8 1 0.000016534 -0.000022595 -0.000029425 9 6 0.000020882 0.000038796 0.000050672 10 1 -0.000019329 0.000049437 -0.000037725 11 1 0.000010267 -0.000006287 0.000003191 12 1 0.000023474 -0.000013965 0.000031735 13 6 0.000076385 0.000016190 -0.000020890 14 1 -0.000023716 -0.000001217 -0.000019891 15 1 -0.000042385 -0.000041308 0.000045120 16 1 -0.000028842 0.000025182 0.000054094 17 7 -0.000043560 -0.000005799 -0.000028888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090084 RMS 0.000031536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000106276 RMS 0.000029135 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -6.02D-06 DEPred=-5.88D-08 R= 1.02D+02 SS= 1.41D+00 RLast= 5.64D-03 DXNew= 8.4090D-02 1.6913D-02 Trust test= 1.02D+02 RLast= 5.64D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 -1 1 -1 -1 1 1 0 Eigenvalues --- 0.00123 0.00245 0.00334 0.01450 0.03670 Eigenvalues --- 0.04727 0.05076 0.05539 0.05658 0.05783 Eigenvalues --- 0.05823 0.05830 0.05983 0.06508 0.07659 Eigenvalues --- 0.08907 0.13906 0.14944 0.15418 0.15562 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.17262 Eigenvalues --- 0.18925 0.22019 0.25535 0.27737 0.28496 Eigenvalues --- 0.29445 0.34678 0.35613 0.36355 0.36851 Eigenvalues --- 0.37155 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37486 0.37691 0.38399 0.54580 0.80391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.21762221D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03344 0.13031 -0.05088 -0.42096 0.30809 Iteration 1 RMS(Cart)= 0.00120788 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06013 0.00001 0.00000 0.00024 0.00023 2.06036 R2 2.06010 0.00001 0.00000 0.00018 0.00019 2.06029 R3 2.06012 0.00003 0.00000 0.00015 0.00015 2.06027 R4 2.85241 -0.00002 -0.00003 0.00059 0.00057 2.85297 R5 2.06014 -0.00003 0.00000 0.00015 0.00015 2.06029 R6 2.06010 0.00001 0.00002 0.00012 0.00014 2.06024 R7 2.06017 -0.00002 0.00002 0.00011 0.00012 2.06030 R8 2.85250 -0.00002 -0.00001 0.00023 0.00022 2.85271 R9 2.06014 0.00001 -0.00001 0.00023 0.00022 2.06037 R10 2.06015 0.00001 -0.00001 0.00031 0.00030 2.06045 R11 2.06008 0.00003 0.00000 0.00011 0.00011 2.06019 R12 2.85246 -0.00005 -0.00003 0.00027 0.00025 2.85271 R13 2.06015 -0.00002 -0.00001 0.00008 0.00007 2.06022 R14 2.06016 0.00000 0.00001 0.00008 0.00009 2.06025 R15 2.06014 0.00003 -0.00001 0.00020 0.00019 2.06034 R16 2.85247 -0.00005 0.00000 0.00043 0.00043 2.85290 A1 1.92076 0.00001 -0.00004 0.00018 0.00014 1.92090 A2 1.92065 0.00000 0.00002 0.00046 0.00048 1.92113 A3 1.90053 0.00000 -0.00001 -0.00019 -0.00020 1.90033 A4 1.92073 -0.00003 0.00005 -0.00018 -0.00013 1.92059 A5 1.90021 0.00003 -0.00001 0.00017 0.00016 1.90038 A6 1.90059 -0.00002 -0.00002 -0.00044 -0.00046 1.90013 A7 1.92082 0.00001 0.00000 0.00082 0.00083 1.92165 A8 1.92062 0.00003 -0.00003 0.00057 0.00054 1.92116 A9 1.90039 -0.00005 -0.00009 -0.00040 -0.00049 1.89990 A10 1.92063 -0.00001 -0.00005 0.00009 0.00004 1.92067 A11 1.90045 0.00002 0.00006 -0.00072 -0.00065 1.89980 A12 1.90055 0.00000 0.00011 -0.00039 -0.00029 1.90026 A13 1.92074 0.00002 -0.00003 0.00064 0.00061 1.92135 A14 1.92077 0.00004 0.00000 0.00036 0.00036 1.92112 A15 1.90062 -0.00009 0.00000 -0.00097 -0.00097 1.89964 A16 1.92066 -0.00002 0.00005 0.00050 0.00055 1.92121 A17 1.90032 0.00002 0.00001 -0.00012 -0.00011 1.90020 A18 1.90037 0.00003 -0.00002 -0.00045 -0.00047 1.89990 A19 1.92052 0.00003 0.00006 0.00002 0.00008 1.92061 A20 1.92064 0.00002 0.00001 0.00056 0.00058 1.92122 A21 1.90036 0.00005 0.00002 -0.00002 0.00000 1.90036 A22 1.92059 0.00007 -0.00006 0.00038 0.00031 1.92091 A23 1.90081 -0.00011 -0.00007 -0.00057 -0.00064 1.90017 A24 1.90054 -0.00006 0.00005 -0.00040 -0.00035 1.90019 A25 1.91049 0.00004 -0.00002 0.00024 0.00022 1.91071 A26 1.91061 -0.00003 -0.00004 0.00005 0.00001 1.91062 A27 1.91076 0.00000 0.00003 0.00035 0.00038 1.91114 A28 1.91072 0.00001 0.00000 -0.00014 -0.00014 1.91059 A29 1.91068 -0.00005 -0.00001 -0.00036 -0.00038 1.91030 A30 1.91054 0.00002 0.00004 -0.00013 -0.00010 1.91044 D1 -1.04613 0.00000 0.00035 0.00005 0.00039 -1.04574 D2 -3.14053 -0.00002 0.00038 0.00004 0.00042 -3.14011 D3 1.04832 -0.00003 0.00034 -0.00004 0.00030 1.04861 D4 1.04824 0.00004 0.00029 0.00025 0.00054 1.04878 D5 -1.04617 0.00002 0.00032 0.00024 0.00056 -1.04560 D6 -3.14050 0.00001 0.00028 0.00016 0.00044 -3.14006 D7 -3.14058 0.00001 0.00033 -0.00013 0.00020 -3.14038 D8 1.04820 -0.00001 0.00037 -0.00014 0.00023 1.04843 D9 -1.04614 -0.00002 0.00032 -0.00022 0.00010 -1.04603 D10 1.04787 0.00000 0.00050 -0.00126 -0.00076 1.04711 D11 -3.14098 -0.00001 0.00045 -0.00114 -0.00069 3.14151 D12 -1.04662 0.00000 0.00048 -0.00161 -0.00113 -1.04775 D13 -3.14082 -0.00001 0.00049 -0.00093 -0.00044 -3.14126 D14 -1.04648 -0.00001 0.00044 -0.00081 -0.00037 -1.04686 D15 1.04788 -0.00001 0.00047 -0.00128 -0.00081 1.04707 D16 -1.04645 0.00000 0.00053 -0.00148 -0.00095 -1.04740 D17 1.04789 -0.00001 0.00048 -0.00136 -0.00088 1.04700 D18 -3.14094 -0.00001 0.00051 -0.00183 -0.00132 3.14093 D19 3.14144 0.00002 -0.00095 -0.00225 -0.00321 3.13823 D20 1.04718 -0.00002 -0.00091 -0.00249 -0.00340 1.04378 D21 -1.04727 0.00002 -0.00091 -0.00188 -0.00279 -1.05006 D22 -1.04729 0.00001 -0.00099 -0.00212 -0.00311 -1.05040 D23 -3.14156 -0.00003 -0.00095 -0.00236 -0.00330 3.13833 D24 1.04718 0.00000 -0.00095 -0.00175 -0.00270 1.04448 D25 1.04692 0.00001 -0.00094 -0.00184 -0.00279 1.04414 D26 -1.04734 -0.00003 -0.00090 -0.00208 -0.00298 -1.05032 D27 3.14139 0.00001 -0.00090 -0.00147 -0.00237 3.13902 D28 1.04708 0.00000 0.00012 0.00031 0.00043 1.04751 D29 3.14141 0.00002 0.00011 0.00059 0.00070 -3.14108 D30 -1.04730 0.00002 0.00012 0.00012 0.00024 -1.04706 D31 3.14142 0.00000 0.00016 -0.00001 0.00015 3.14157 D32 -1.04744 0.00002 0.00015 0.00027 0.00042 -1.04702 D33 1.04704 0.00002 0.00016 -0.00020 -0.00004 1.04699 D34 -1.04725 -0.00002 0.00007 -0.00012 -0.00006 -1.04730 D35 1.04708 0.00001 0.00006 0.00016 0.00021 1.04730 D36 3.14156 0.00000 0.00007 -0.00031 -0.00025 3.14131 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.005529 0.001800 NO RMS Displacement 0.001208 0.001200 NO Predicted change in Energy=-2.029845D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312763 0.387307 1.233154 2 1 0 -2.682495 1.412960 1.224162 3 1 0 -2.680594 -0.135068 2.116603 4 1 0 -1.222575 0.382446 1.223088 5 6 0 -4.325201 -0.323863 -0.000619 6 1 0 -4.677396 0.707943 -0.000554 7 1 0 -4.677088 -0.839855 -0.894226 8 1 0 -4.678477 -0.839924 0.892436 9 6 0 -2.312711 -1.747463 0.000185 10 1 0 -2.684302 -2.252227 -0.891939 11 1 0 -1.222428 -1.736321 -0.002633 12 1 0 -2.679533 -2.250738 0.895007 13 6 0 -2.312114 0.387176 -1.232633 14 1 0 -1.221954 0.381126 -1.222963 15 1 0 -2.680837 -0.134521 -2.116085 16 1 0 -2.680814 1.413182 -1.223127 17 7 0 -2.815610 -0.324106 0.000144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090297 0.000000 3 H 1.090256 1.786854 0.000000 4 H 1.090246 1.786988 1.786620 0.000000 5 C 2.465332 2.686099 2.687565 3.409196 0.000000 6 H 2.686322 2.444710 3.029891 3.679543 1.090260 7 H 3.409062 3.679830 3.680735 4.232104 1.090232 8 H 2.686780 3.028114 2.446823 3.680595 1.090262 9 C 2.465249 3.409272 2.685960 2.687081 2.465107 10 H 3.408988 4.232196 3.678818 3.681234 2.684322 11 H 2.688083 3.681683 3.030085 2.447767 3.409140 12 H 2.684798 3.678456 2.443022 3.027214 2.687604 13 C 2.465786 2.687983 3.409677 2.686574 2.464945 14 H 2.687454 3.030888 3.680596 2.446051 3.408999 15 H 3.409572 3.681298 4.232689 3.680199 2.686071 16 H 2.687228 2.447289 3.681152 3.028670 2.686235 17 N 1.509728 2.129164 2.129171 2.128984 1.509590 6 7 8 9 10 6 H 0.000000 7 H 1.787269 0.000000 8 H 1.786988 1.786663 0.000000 9 C 3.408923 2.685890 2.686371 0.000000 10 H 3.678260 2.442539 3.025778 1.090299 0.000000 11 H 4.232166 3.678759 3.680890 1.090343 1.787205 12 H 3.680663 3.030210 2.446667 1.090206 1.786953 13 C 2.686162 2.685746 3.409013 2.465061 2.687200 14 H 3.679833 3.679241 4.232426 2.686398 3.030278 15 H 3.028443 2.444474 3.679587 2.686205 2.446062 16 H 2.445074 3.028113 3.680048 3.409057 3.680342 17 N 2.128702 2.128613 2.128973 1.509587 2.128544 11 12 13 14 15 11 H 0.000000 12 H 1.787047 0.000000 13 C 2.685061 3.408877 0.000000 14 H 2.443928 3.679272 1.090220 0.000000 15 H 3.026450 3.680360 1.090236 1.786589 0.000000 16 H 3.679111 4.232116 1.090283 1.787012 1.786830 17 N 2.128987 2.128663 1.509692 2.129104 2.128974 16 17 16 H 0.000000 17 N 2.129021 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374880 -0.152061 0.605272 2 1 0 1.412968 -1.087619 1.163867 3 1 0 2.113822 -0.164747 -0.196265 4 1 0 1.561590 0.689874 1.272296 5 6 0 -0.273489 -1.160690 -0.925547 6 1 0 -0.222697 -2.087312 -0.353307 7 1 0 -1.267593 -1.040594 -1.356753 8 1 0 0.478171 -1.166875 -1.715256 9 6 0 -0.066719 1.291346 -0.778860 10 1 0 -1.061692 1.389053 -1.213871 11 1 0 0.128866 2.122673 -0.101003 12 1 0 0.685636 1.266497 -1.567463 13 6 0 -1.034717 0.021389 1.099095 14 1 0 -0.828857 0.862675 1.761242 15 1 0 -2.022574 0.131457 0.651170 16 1 0 -0.978326 -0.914896 1.654889 17 7 0 0.000135 -0.000012 0.000099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176407 4.6162016 4.6158228 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0700576282 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -214.181283623 A.U. after 11 cycles Convg = 0.1921D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000031665 -0.000052626 -0.000186568 2 1 0.000071099 -0.000063431 0.000034116 3 1 0.000005505 0.000047088 -0.000056282 4 1 -0.000052473 0.000041579 0.000031386 5 6 0.000177805 -0.000042184 0.000033725 6 1 -0.000079644 -0.000102958 -0.000004830 7 1 -0.000068547 0.000084833 0.000050065 8 1 -0.000050487 0.000051356 -0.000042430 9 6 -0.000060629 0.000110782 -0.000059976 10 1 0.000122149 -0.000000349 0.000089186 11 1 -0.000139837 -0.000068719 0.000013088 12 1 0.000086831 -0.000036643 -0.000046878 13 6 -0.000026165 -0.000022575 0.000116749 14 1 -0.000073519 0.000014958 0.000032564 15 1 0.000000544 0.000075393 0.000029124 16 1 0.000057491 -0.000075779 -0.000043597 17 7 0.000061542 0.000039273 0.000010558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186568 RMS 0.000070707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000160258 RMS 0.000056277 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.96D-05 DEPred=-2.03D-07 R= 9.68D+01 SS= 1.41D+00 RLast= 9.77D-03 DXNew= 8.4090D-02 2.9301D-02 Trust test= 9.68D+01 RLast= 9.77D-03 DXMaxT set to 5.00D-02 ITU= 1 1 -1 -1 -1 1 -1 -1 1 1 0 Eigenvalues --- 0.00176 0.00250 0.00310 0.00490 0.04415 Eigenvalues --- 0.04760 0.05088 0.05612 0.05819 0.05826 Eigenvalues --- 0.05859 0.05888 0.06046 0.06441 0.07711 Eigenvalues --- 0.11680 0.14648 0.15154 0.15464 0.15774 Eigenvalues --- 0.16000 0.16000 0.16003 0.16262 0.16401 Eigenvalues --- 0.19243 0.21608 0.25790 0.28370 0.28527 Eigenvalues --- 0.30265 0.34592 0.35912 0.36681 0.37078 Eigenvalues --- 0.37229 0.37230 0.37230 0.37234 0.37271 Eigenvalues --- 0.37537 0.37989 0.39958 0.45178 0.73954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.02426347D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.26533 0.19568 0.16375 0.37832 -0.00308 Iteration 1 RMS(Cart)= 0.00087842 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06036 -0.00008 -0.00019 -0.00001 -0.00020 2.06016 R2 2.06029 -0.00007 -0.00016 -0.00001 -0.00017 2.06011 R3 2.06027 -0.00005 -0.00012 -0.00001 -0.00014 2.06013 R4 2.85297 -0.00016 -0.00046 -0.00014 -0.00060 2.85237 R5 2.06029 -0.00007 -0.00013 -0.00002 -0.00014 2.06015 R6 2.06024 -0.00006 -0.00012 0.00000 -0.00013 2.06011 R7 2.06030 -0.00004 -0.00010 0.00000 -0.00010 2.06020 R8 2.85271 0.00002 -0.00016 -0.00007 -0.00024 2.85248 R9 2.06037 -0.00012 -0.00016 -0.00005 -0.00021 2.06015 R10 2.06045 -0.00014 -0.00024 -0.00003 -0.00027 2.06018 R11 2.06019 -0.00005 -0.00010 -0.00001 -0.00011 2.06008 R12 2.85271 0.00000 -0.00018 -0.00010 -0.00028 2.85242 R13 2.06022 -0.00007 -0.00006 -0.00006 -0.00012 2.06010 R14 2.06025 -0.00006 -0.00008 -0.00002 -0.00010 2.06014 R15 2.06034 -0.00009 -0.00015 -0.00003 -0.00019 2.06015 R16 2.85290 -0.00013 -0.00038 -0.00009 -0.00047 2.85244 A1 1.92090 -0.00003 -0.00007 -0.00012 -0.00019 1.92071 A2 1.92113 -0.00006 -0.00046 0.00007 -0.00039 1.92074 A3 1.90033 0.00006 0.00016 0.00009 0.00026 1.90058 A4 1.92059 -0.00001 0.00012 -0.00007 0.00005 1.92065 A5 1.90038 -0.00002 -0.00014 0.00003 -0.00011 1.90027 A6 1.90013 0.00006 0.00040 -0.00001 0.00039 1.90052 A7 1.92165 -0.00012 -0.00069 0.00005 -0.00064 1.92101 A8 1.92116 -0.00010 -0.00046 -0.00006 -0.00052 1.92064 A9 1.89990 0.00012 0.00041 -0.00003 0.00038 1.90028 A10 1.92067 -0.00006 -0.00002 -0.00016 -0.00018 1.92049 A11 1.89980 0.00010 0.00054 0.00005 0.00059 1.90039 A12 1.90026 0.00007 0.00024 0.00016 0.00040 1.90067 A13 1.92135 -0.00009 -0.00052 -0.00004 -0.00056 1.92079 A14 1.92112 -0.00006 -0.00028 0.00004 -0.00024 1.92089 A15 1.89964 0.00010 0.00079 -0.00008 0.00072 1.90036 A16 1.92121 -0.00009 -0.00048 -0.00002 -0.00049 1.92072 A17 1.90020 0.00005 0.00006 0.00010 0.00016 1.90037 A18 1.89990 0.00009 0.00044 0.00000 0.00044 1.90034 A19 1.92061 0.00001 -0.00007 0.00003 -0.00004 1.92057 A20 1.92122 -0.00002 -0.00046 0.00005 -0.00041 1.92081 A21 1.90036 -0.00005 -0.00003 -0.00001 -0.00004 1.90032 A22 1.92091 -0.00005 -0.00021 -0.00014 -0.00035 1.92056 A23 1.90017 0.00005 0.00053 -0.00008 0.00046 1.90063 A24 1.90019 0.00007 0.00025 0.00014 0.00039 1.90058 A25 1.91071 0.00000 -0.00017 0.00005 -0.00012 1.91059 A26 1.91062 0.00001 0.00004 -0.00009 -0.00006 1.91057 A27 1.91114 -0.00005 -0.00031 0.00002 -0.00030 1.91084 A28 1.91059 -0.00001 0.00015 -0.00002 0.00013 1.91072 A29 1.91030 0.00004 0.00030 -0.00002 0.00028 1.91058 A30 1.91044 0.00000 -0.00001 0.00007 0.00006 1.91050 D1 -1.04574 -0.00001 -0.00043 -0.00051 -0.00094 -1.04668 D2 -3.14011 -0.00001 -0.00053 -0.00046 -0.00100 -3.14111 D3 1.04861 0.00000 -0.00035 -0.00050 -0.00085 1.04776 D4 1.04878 -0.00002 -0.00050 -0.00059 -0.00109 1.04769 D5 -1.04560 -0.00002 -0.00061 -0.00054 -0.00114 -1.04674 D6 -3.14006 0.00000 -0.00043 -0.00057 -0.00100 -3.14106 D7 -3.14038 -0.00001 -0.00021 -0.00065 -0.00085 -3.14124 D8 1.04843 -0.00001 -0.00031 -0.00060 -0.00091 1.04751 D9 -1.04603 0.00001 -0.00013 -0.00064 -0.00077 -1.04680 D10 1.04711 -0.00002 -0.00001 0.00018 0.00017 1.04728 D11 3.14151 0.00000 0.00003 0.00009 0.00011 -3.14157 D12 -1.04775 0.00002 0.00029 0.00014 0.00044 -1.04731 D13 -3.14126 -0.00003 -0.00028 0.00025 -0.00003 -3.14129 D14 -1.04686 -0.00002 -0.00025 0.00016 -0.00009 -1.04695 D15 1.04707 0.00000 0.00002 0.00022 0.00024 1.04731 D16 -1.04740 -0.00001 0.00016 0.00018 0.00034 -1.04706 D17 1.04700 0.00000 0.00019 0.00008 0.00028 1.04728 D18 3.14093 0.00003 0.00046 0.00014 0.00060 3.14153 D19 3.13823 0.00004 0.00291 -0.00078 0.00212 3.14036 D20 1.04378 0.00004 0.00300 -0.00078 0.00222 1.04600 D21 -1.05006 0.00000 0.00254 -0.00078 0.00176 -1.04830 D22 -1.05040 0.00003 0.00279 -0.00082 0.00197 -1.04844 D23 3.13833 0.00002 0.00288 -0.00081 0.00207 3.14040 D24 1.04448 -0.00002 0.00242 -0.00082 0.00161 1.04609 D25 1.04414 0.00000 0.00251 -0.00079 0.00173 1.04586 D26 -1.05032 0.00000 0.00260 -0.00078 0.00183 -1.04849 D27 3.13902 -0.00004 0.00214 -0.00078 0.00136 3.14039 D28 1.04751 -0.00001 -0.00020 0.00072 0.00052 1.04803 D29 -3.14108 -0.00001 -0.00041 0.00078 0.00037 -3.14071 D30 -1.04706 0.00000 -0.00005 0.00078 0.00074 -1.04632 D31 3.14157 0.00001 0.00001 0.00071 0.00073 -3.14089 D32 -1.04702 0.00000 -0.00020 0.00077 0.00057 -1.04646 D33 1.04699 0.00001 0.00016 0.00077 0.00094 1.04793 D34 -1.04730 0.00001 0.00023 0.00058 0.00081 -1.04649 D35 1.04730 0.00000 0.00001 0.00064 0.00065 1.04795 D36 3.14131 0.00002 0.00038 0.00064 0.00102 -3.14085 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.004138 0.001800 NO RMS Displacement 0.000878 0.001200 YES Predicted change in Energy=-6.159594D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312751 0.387251 1.232588 2 1 0 -2.681630 1.413095 1.223340 3 1 0 -2.681268 -0.134464 2.116030 4 1 0 -1.222631 0.381951 1.223087 5 6 0 -4.325161 -0.324004 -0.000244 6 1 0 -4.677770 0.707580 -0.000340 7 1 0 -4.677905 -0.839937 -0.893466 8 1 0 -4.678519 -0.839597 0.892985 9 6 0 -2.312594 -1.747309 0.000118 10 1 0 -2.682112 -2.252222 -0.892644 11 1 0 -1.222452 -1.736150 -0.000926 12 1 0 -2.680329 -2.251424 0.894018 13 6 0 -2.312320 0.387144 -1.232478 14 1 0 -1.222221 0.380637 -1.223054 15 1 0 -2.681395 -0.133674 -2.116235 16 1 0 -2.680138 1.413359 -1.222799 17 7 0 -2.815695 -0.324183 0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090189 0.000000 3 H 1.090166 1.786570 0.000000 4 H 1.090174 1.786599 1.786520 0.000000 5 C 2.464863 2.686236 2.686433 3.408900 0.000000 6 H 2.686268 2.445346 3.028874 3.679781 1.090183 7 H 3.408819 3.679964 3.679853 4.232224 1.090165 8 H 2.686512 3.028419 2.445826 3.680259 1.090209 9 C 2.464818 3.408902 2.685940 2.686526 2.464999 10 H 3.408791 4.232249 3.679269 3.680390 2.685891 11 H 2.686845 3.680457 3.029033 2.446336 3.408952 12 H 2.685581 3.679287 2.444347 3.027843 2.687029 13 C 2.465066 2.687007 3.408915 2.686493 2.464885 14 H 2.686909 3.029965 3.680168 2.446142 3.408815 15 H 3.409087 3.680388 4.232265 3.680344 2.686189 16 H 2.686410 2.446140 3.680155 3.028281 2.686851 17 N 1.509409 2.128995 2.128747 2.128937 1.509465 6 7 8 9 10 6 H 0.000000 7 H 1.786752 0.000000 8 H 1.786557 1.786451 0.000000 9 C 3.408891 2.686357 2.686774 0.000000 10 H 3.679577 2.444942 3.028138 1.090185 0.000000 11 H 4.232143 3.679671 3.680663 1.090199 1.786644 12 H 3.680401 3.029473 2.446635 1.090146 1.786663 13 C 2.686298 2.686382 3.409015 2.464788 2.686724 14 H 3.680046 3.679699 4.232327 2.685744 3.028597 15 H 3.028239 2.445409 3.679978 2.686780 2.446512 16 H 2.446030 3.029335 3.680473 3.408876 3.680420 17 N 2.128816 2.128883 2.129120 1.509437 2.128856 11 12 13 14 15 11 H 0.000000 12 H 1.786571 0.000000 13 C 2.685685 3.408732 0.000000 14 H 2.444255 3.679106 1.090159 0.000000 15 H 3.028362 3.680556 1.090181 1.786470 0.000000 16 H 3.679297 4.232204 1.090184 1.786627 1.786488 17 N 2.128867 2.128806 1.509444 2.128812 2.129052 16 17 16 H 0.000000 17 N 2.129017 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105354 0.562958 0.860058 2 1 0 1.336455 -0.151539 1.650374 3 1 0 1.985256 0.730400 0.238611 4 1 0 0.769782 1.504957 1.294232 5 6 0 0.451083 -1.305987 -0.607773 6 1 0 0.686702 -2.005634 0.194397 7 1 0 -0.353487 -1.703666 -1.226626 8 1 0 1.336484 -1.124596 -1.217461 9 6 0 -0.330041 0.979597 -1.099887 10 1 0 -1.127769 0.563341 -1.715407 11 1 0 -0.655541 1.918064 -0.650595 12 1 0 0.561742 1.144378 -1.704856 13 6 0 -1.226412 -0.236581 0.847576 14 1 0 -1.544230 0.712004 1.280734 15 1 0 -2.017765 -0.643448 0.217723 16 1 0 -0.977679 -0.944160 1.638755 17 7 0 0.000021 -0.000004 0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177365 4.6175452 4.6169513 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0891689142 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -214.181291811 A.U. after 10 cycles Convg = 0.5728D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000021030 0.000019704 0.000039215 2 1 -0.000002094 -0.000040093 -0.000037457 3 1 -0.000008823 0.000001988 0.000000084 4 1 -0.000018511 -0.000010170 -0.000023702 5 6 0.000097983 -0.000034030 -0.000002210 6 1 -0.000065341 -0.000014546 0.000030600 7 1 -0.000006720 0.000031770 -0.000023251 8 1 0.000013048 0.000053429 -0.000007560 9 6 0.000024219 0.000034034 -0.000019396 10 1 0.000017151 -0.000042647 0.000029771 11 1 -0.000036558 -0.000004039 0.000007991 12 1 -0.000010432 -0.000034664 -0.000033290 13 6 0.000000802 -0.000031756 0.000070517 14 1 0.000012185 0.000063229 -0.000011120 15 1 -0.000033883 0.000018319 -0.000012545 16 1 0.000024403 0.000004462 -0.000014811 17 7 -0.000028457 -0.000014990 0.000007163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097983 RMS 0.000031343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000089675 RMS 0.000025898 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -8.19D-06 DEPred=-6.16D-07 R= 1.33D+01 SS= 1.41D+00 RLast= 7.10D-03 DXNew= 8.4090D-02 2.1301D-02 Trust test= 1.33D+01 RLast= 7.10D-03 DXMaxT set to 5.00D-02 ITU= 1 1 1 -1 -1 -1 1 -1 -1 1 1 0 Eigenvalues --- 0.00161 0.00313 0.00351 0.00754 0.04505 Eigenvalues --- 0.04883 0.05122 0.05645 0.05756 0.05826 Eigenvalues --- 0.05976 0.06030 0.06335 0.06914 0.07861 Eigenvalues --- 0.12617 0.14487 0.15073 0.15626 0.15849 Eigenvalues --- 0.16000 0.16004 0.17413 0.19010 0.20463 Eigenvalues --- 0.22227 0.24052 0.27898 0.28783 0.31360 Eigenvalues --- 0.34205 0.35989 0.36959 0.37011 0.37179 Eigenvalues --- 0.37230 0.37230 0.37276 0.37797 0.38124 Eigenvalues --- 0.38891 0.43965 0.44290 0.46193 0.76461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.32815939D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.27001 0.11726 0.19700 0.18384 0.23190 Iteration 1 RMS(Cart)= 0.00024100 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06016 -0.00003 -0.00001 -0.00001 -0.00001 2.06015 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06013 -0.00002 0.00000 -0.00001 -0.00001 2.06012 R4 2.85237 -0.00003 0.00007 -0.00009 -0.00002 2.85235 R5 2.06015 0.00001 0.00000 0.00001 0.00001 2.06016 R6 2.06011 0.00001 -0.00001 0.00001 0.00001 2.06012 R7 2.06020 -0.00004 -0.00001 -0.00001 -0.00002 2.06018 R8 2.85248 -0.00004 0.00004 -0.00007 -0.00003 2.85245 R9 2.06015 -0.00001 0.00003 -0.00003 0.00000 2.06015 R10 2.06018 -0.00004 0.00001 -0.00002 -0.00002 2.06016 R11 2.06008 0.00000 0.00000 0.00000 0.00000 2.06008 R12 2.85242 0.00004 0.00006 -0.00002 0.00004 2.85246 R13 2.06010 0.00001 0.00004 -0.00002 0.00002 2.06012 R14 2.06014 0.00002 0.00001 0.00001 0.00002 2.06016 R15 2.06015 -0.00001 0.00001 -0.00001 0.00000 2.06015 R16 2.85244 0.00000 0.00004 -0.00004 0.00000 2.85243 A1 1.92071 0.00002 0.00008 -0.00003 0.00005 1.92076 A2 1.92074 0.00003 -0.00009 0.00010 0.00002 1.92076 A3 1.90058 -0.00006 -0.00006 -0.00002 -0.00008 1.90050 A4 1.92065 0.00002 0.00007 -0.00001 0.00006 1.92071 A5 1.90027 0.00002 -0.00005 0.00007 0.00002 1.90029 A6 1.90052 -0.00003 0.00005 -0.00011 -0.00006 1.90045 A7 1.92101 -0.00004 -0.00008 0.00002 -0.00006 1.92094 A8 1.92064 -0.00005 0.00000 -0.00009 -0.00009 1.92054 A9 1.90028 0.00009 0.00004 0.00009 0.00014 1.90041 A10 1.92049 0.00002 0.00011 -0.00003 0.00008 1.92057 A11 1.90039 0.00000 0.00001 0.00001 0.00002 1.90040 A12 1.90067 -0.00002 -0.00008 0.00001 -0.00008 1.90059 A13 1.92079 -0.00002 -0.00002 0.00002 0.00001 1.92080 A14 1.92089 -0.00006 -0.00005 -0.00003 -0.00008 1.92080 A15 1.90036 0.00007 0.00013 -0.00003 0.00009 1.90046 A16 1.92072 -0.00001 -0.00002 0.00000 -0.00002 1.92070 A17 1.90037 -0.00001 -0.00007 0.00004 -0.00003 1.90034 A18 1.90034 0.00003 0.00003 0.00000 0.00004 1.90037 A19 1.92057 0.00000 -0.00003 0.00007 0.00004 1.92061 A20 1.92081 -0.00005 -0.00008 -0.00002 -0.00010 1.92072 A21 1.90032 0.00006 0.00000 0.00010 0.00010 1.90042 A22 1.92056 -0.00002 0.00007 -0.00011 -0.00004 1.92053 A23 1.90063 -0.00001 0.00011 -0.00010 0.00001 1.90064 A24 1.90058 0.00002 -0.00007 0.00005 -0.00001 1.90056 A25 1.91059 0.00001 -0.00006 0.00004 -0.00002 1.91057 A26 1.91057 0.00000 0.00007 -0.00005 0.00003 1.91059 A27 1.91084 -0.00002 -0.00003 -0.00005 -0.00008 1.91077 A28 1.91072 -0.00001 0.00003 0.00000 0.00003 1.91075 A29 1.91058 0.00000 0.00004 -0.00005 -0.00001 1.91057 A30 1.91050 0.00003 -0.00006 0.00011 0.00005 1.91055 D1 -1.04668 0.00000 0.00032 -0.00060 -0.00028 -1.04696 D2 -3.14111 0.00000 0.00028 -0.00060 -0.00032 -3.14143 D3 1.04776 -0.00002 0.00032 -0.00068 -0.00035 1.04740 D4 1.04769 0.00000 0.00035 -0.00061 -0.00026 1.04743 D5 -1.04674 0.00000 0.00031 -0.00061 -0.00030 -1.04704 D6 -3.14106 -0.00002 0.00035 -0.00068 -0.00033 -3.14139 D7 -3.14124 0.00001 0.00043 -0.00065 -0.00021 -3.14145 D8 1.04751 0.00002 0.00039 -0.00065 -0.00025 1.04726 D9 -1.04680 0.00000 0.00043 -0.00072 -0.00029 -1.04709 D10 1.04728 -0.00002 -0.00015 0.00003 -0.00012 1.04716 D11 -3.14157 -0.00002 -0.00008 0.00000 -0.00009 3.14153 D12 -1.04731 0.00000 -0.00011 0.00009 -0.00001 -1.04733 D13 -3.14129 -0.00002 -0.00022 0.00011 -0.00011 -3.14140 D14 -1.04695 -0.00001 -0.00015 0.00008 -0.00007 -1.04702 D15 1.04731 0.00001 -0.00018 0.00017 0.00000 1.04731 D16 -1.04706 0.00000 -0.00013 0.00008 -0.00005 -1.04711 D17 1.04728 0.00000 -0.00006 0.00005 -0.00001 1.04727 D18 3.14153 0.00003 -0.00008 0.00015 0.00006 -3.14159 D19 3.14036 0.00000 0.00080 -0.00031 0.00049 3.14085 D20 1.04600 0.00000 0.00082 -0.00034 0.00048 1.04648 D21 -1.04830 -0.00001 0.00078 -0.00034 0.00044 -1.04786 D22 -1.04844 0.00002 0.00082 -0.00028 0.00054 -1.04790 D23 3.14040 0.00001 0.00083 -0.00031 0.00053 3.14092 D24 1.04609 0.00001 0.00080 -0.00031 0.00049 1.04658 D25 1.04586 0.00001 0.00077 -0.00026 0.00051 1.04638 D26 -1.04849 0.00001 0.00079 -0.00029 0.00050 -1.04799 D27 3.14039 0.00000 0.00075 -0.00028 0.00047 3.14086 D28 1.04803 -0.00001 -0.00052 0.00024 -0.00028 1.04776 D29 -3.14071 -0.00002 -0.00059 0.00023 -0.00035 -3.14106 D30 -1.04632 -0.00001 -0.00056 0.00027 -0.00029 -1.04662 D31 -3.14089 0.00002 -0.00050 0.00033 -0.00017 -3.14106 D32 -1.04646 0.00001 -0.00056 0.00032 -0.00024 -1.04670 D33 1.04793 0.00002 -0.00053 0.00035 -0.00018 1.04775 D34 -1.04649 0.00000 -0.00038 0.00017 -0.00021 -1.04670 D35 1.04795 -0.00001 -0.00045 0.00016 -0.00029 1.04766 D36 -3.14085 0.00000 -0.00042 0.00019 -0.00023 -3.14108 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000908 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-9.969287D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5095 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0484 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0504 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8954 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 110.0449 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8774 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8918 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0656 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0444 -DE/DX = -0.0001 ! ! A9 A(6,5,17) 108.8779 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 110.036 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8842 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.9002 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.053 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0587 -DE/DX = -0.0001 ! ! A15 A(10,9,17) 108.8828 -DE/DX = 0.0001 ! ! A16 A(11,9,12) 110.0492 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8829 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8813 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0404 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0545 -DE/DX = -0.0001 ! ! A21 A(14,13,17) 108.8805 -DE/DX = 0.0001 ! ! A22 A(15,13,16) 110.0401 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.898 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.895 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4687 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4673 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4832 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4762 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4683 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4635 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -59.9702 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9724 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0321 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.0283 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9739 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -179.9694 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -179.9796 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0182 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -59.9773 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0047 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 180.0014 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0067 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.9824 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -59.9856 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0062 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9921 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0047 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -180.0035 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9293 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9316 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0632 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0709 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.9314 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9367 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9235 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0742 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.931 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0479 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -179.9495 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -59.9499 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -179.96 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -59.9575 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.0422 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9596 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 60.0429 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -179.9574 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312751 0.387251 1.232588 2 1 0 -2.681630 1.413095 1.223340 3 1 0 -2.681268 -0.134464 2.116030 4 1 0 -1.222631 0.381951 1.223087 5 6 0 -4.325161 -0.324004 -0.000244 6 1 0 -4.677770 0.707580 -0.000340 7 1 0 -4.677905 -0.839937 -0.893466 8 1 0 -4.678519 -0.839597 0.892985 9 6 0 -2.312594 -1.747309 0.000118 10 1 0 -2.682112 -2.252222 -0.892644 11 1 0 -1.222452 -1.736150 -0.000926 12 1 0 -2.680329 -2.251424 0.894018 13 6 0 -2.312320 0.387144 -1.232478 14 1 0 -1.222221 0.380637 -1.223054 15 1 0 -2.681395 -0.133674 -2.116235 16 1 0 -2.680138 1.413359 -1.222799 17 7 0 -2.815695 -0.324183 0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090189 0.000000 3 H 1.090166 1.786570 0.000000 4 H 1.090174 1.786599 1.786520 0.000000 5 C 2.464863 2.686236 2.686433 3.408900 0.000000 6 H 2.686268 2.445346 3.028874 3.679781 1.090183 7 H 3.408819 3.679964 3.679853 4.232224 1.090165 8 H 2.686512 3.028419 2.445826 3.680259 1.090209 9 C 2.464818 3.408902 2.685940 2.686526 2.464999 10 H 3.408791 4.232249 3.679269 3.680390 2.685891 11 H 2.686845 3.680457 3.029033 2.446336 3.408952 12 H 2.685581 3.679287 2.444347 3.027843 2.687029 13 C 2.465066 2.687007 3.408915 2.686493 2.464885 14 H 2.686909 3.029965 3.680168 2.446142 3.408815 15 H 3.409087 3.680388 4.232265 3.680344 2.686189 16 H 2.686410 2.446140 3.680155 3.028281 2.686851 17 N 1.509409 2.128995 2.128747 2.128937 1.509465 6 7 8 9 10 6 H 0.000000 7 H 1.786752 0.000000 8 H 1.786557 1.786451 0.000000 9 C 3.408891 2.686357 2.686774 0.000000 10 H 3.679577 2.444942 3.028138 1.090185 0.000000 11 H 4.232143 3.679671 3.680663 1.090199 1.786644 12 H 3.680401 3.029473 2.446635 1.090146 1.786663 13 C 2.686298 2.686382 3.409015 2.464788 2.686724 14 H 3.680046 3.679699 4.232327 2.685744 3.028597 15 H 3.028239 2.445409 3.679978 2.686780 2.446512 16 H 2.446030 3.029335 3.680473 3.408876 3.680420 17 N 2.128816 2.128883 2.129120 1.509437 2.128856 11 12 13 14 15 11 H 0.000000 12 H 1.786571 0.000000 13 C 2.685685 3.408732 0.000000 14 H 2.444255 3.679106 1.090159 0.000000 15 H 3.028362 3.680556 1.090181 1.786470 0.000000 16 H 3.679297 4.232204 1.090184 1.786627 1.786488 17 N 2.128867 2.128806 1.509444 2.128812 2.129052 16 17 16 H 0.000000 17 N 2.129017 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105354 0.562958 0.860058 2 1 0 1.336455 -0.151539 1.650374 3 1 0 1.985256 0.730400 0.238611 4 1 0 0.769782 1.504957 1.294232 5 6 0 0.451083 -1.305987 -0.607773 6 1 0 0.686702 -2.005634 0.194397 7 1 0 -0.353487 -1.703666 -1.226626 8 1 0 1.336484 -1.124596 -1.217461 9 6 0 -0.330041 0.979597 -1.099887 10 1 0 -1.127769 0.563341 -1.715407 11 1 0 -0.655541 1.918064 -0.650595 12 1 0 0.561742 1.144378 -1.704856 13 6 0 -1.226412 -0.236581 0.847576 14 1 0 -1.544230 0.712004 1.280734 15 1 0 -2.017765 -0.643448 0.217723 16 1 0 -0.977679 -0.944160 1.638755 17 7 0 0.000021 -0.000004 0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177365 4.6175452 4.6169513 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19645 -0.92557 -0.92556 -0.92553 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69895 -0.62249 -0.62246 Alpha occ. eigenvalues -- -0.58036 -0.58035 -0.58034 -0.57935 -0.57933 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13303 -0.06863 -0.06664 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02631 -0.02630 -0.01164 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00427 -0.00426 0.03885 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29162 0.29165 0.29166 0.29678 Alpha virt. eigenvalues -- 0.29679 0.37130 0.44840 0.44841 0.44843 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54826 0.62476 0.62478 Alpha virt. eigenvalues -- 0.62481 0.67847 0.67852 0.67857 0.67965 Alpha virt. eigenvalues -- 0.72999 0.73115 0.73117 0.73118 0.73824 Alpha virt. eigenvalues -- 0.73826 0.77914 0.77914 0.77917 1.03588 Alpha virt. eigenvalues -- 1.03590 1.27488 1.27492 1.27507 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30287 1.58819 1.61877 1.61880 Alpha virt. eigenvalues -- 1.61882 1.63902 1.63908 1.69273 1.69278 Alpha virt. eigenvalues -- 1.69280 1.82220 1.82225 1.82225 1.83658 Alpha virt. eigenvalues -- 1.86849 1.86854 1.86855 1.90599 1.91313 Alpha virt. eigenvalues -- 1.91315 1.91319 1.92355 1.92362 2.10496 Alpha virt. eigenvalues -- 2.10497 2.10498 2.21817 2.21824 2.21827 Alpha virt. eigenvalues -- 2.40720 2.40725 2.44136 2.44138 2.44145 Alpha virt. eigenvalues -- 2.47230 2.47828 2.47834 2.47842 2.66399 Alpha virt. eigenvalues -- 2.66406 2.66409 2.71262 2.71265 2.75269 Alpha virt. eigenvalues -- 2.75272 2.75274 2.95981 3.03756 3.03758 Alpha virt. eigenvalues -- 3.03763 3.20517 3.20520 3.20525 3.23321 Alpha virt. eigenvalues -- 3.23325 3.23326 3.32443 3.32448 3.96319 Alpha virt. eigenvalues -- 4.31129 4.33167 4.33175 4.33177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928664 0.390120 0.390122 0.390120 -0.045916 -0.002992 2 H 0.390120 0.499897 -0.023038 -0.023034 -0.002990 0.003158 3 H 0.390122 -0.023038 0.499918 -0.023035 -0.002991 -0.000389 4 H 0.390120 -0.023034 -0.023035 0.499890 0.003862 0.000010 5 C -0.045916 -0.002990 -0.002991 0.003862 4.928816 0.390123 6 H -0.002992 0.003158 -0.000389 0.000010 0.390123 0.499853 7 H 0.003862 0.000011 0.000010 -0.000192 0.390114 -0.023011 8 H -0.002987 -0.000390 0.003153 0.000011 0.390112 -0.023036 9 C -0.045896 0.003861 -0.003000 -0.002984 -0.045912 0.003862 10 H 0.003863 -0.000192 0.000011 0.000010 -0.002994 0.000011 11 H -0.002989 0.000010 -0.000389 0.003151 0.003863 -0.000192 12 H -0.002994 0.000011 0.003163 -0.000390 -0.002986 0.000010 13 C -0.045907 -0.002988 0.003862 -0.002986 -0.045929 -0.002986 14 H -0.002991 -0.000387 0.000010 0.003155 0.003863 0.000011 15 H 0.003861 0.000010 -0.000192 0.000010 -0.002991 -0.000390 16 H -0.002987 0.003154 0.000011 -0.000390 -0.002986 0.003154 17 N 0.240650 -0.028842 -0.028851 -0.028843 0.240677 -0.028853 7 8 9 10 11 12 1 C 0.003862 -0.002987 -0.045896 0.003863 -0.002989 -0.002994 2 H 0.000011 -0.000390 0.003861 -0.000192 0.000010 0.000011 3 H 0.000010 0.003153 -0.003000 0.000011 -0.000389 0.003163 4 H -0.000192 0.000011 -0.002984 0.000010 0.003151 -0.000390 5 C 0.390114 0.390112 -0.045912 -0.002994 0.003863 -0.002986 6 H -0.023011 -0.023036 0.003862 0.000011 -0.000192 0.000010 7 H 0.499885 -0.023047 -0.002993 0.003162 0.000010 -0.000388 8 H -0.023047 0.499869 -0.002982 -0.000390 0.000010 0.003151 9 C -0.002993 -0.002982 4.928624 0.390129 0.390113 0.390121 10 H 0.003162 -0.000390 0.390129 0.499884 -0.023029 -0.023026 11 H 0.000010 0.000010 0.390113 -0.023029 0.499926 -0.023045 12 H -0.000388 0.003151 0.390121 -0.023026 -0.023045 0.499919 13 C -0.002993 0.003861 -0.045924 -0.002986 -0.002998 0.003864 14 H 0.000011 -0.000192 -0.002997 -0.000389 0.003164 0.000011 15 H 0.003157 0.000011 -0.002985 0.003151 -0.000389 0.000010 16 H -0.000388 0.000010 0.003862 0.000010 0.000011 -0.000192 17 N -0.028839 -0.028832 0.240670 -0.028840 -0.028846 -0.028855 13 14 15 16 17 1 C -0.045907 -0.002991 0.003861 -0.002987 0.240650 2 H -0.002988 -0.000387 0.000010 0.003154 -0.028842 3 H 0.003862 0.000010 -0.000192 0.000011 -0.028851 4 H -0.002986 0.003155 0.000010 -0.000390 -0.028843 5 C -0.045929 0.003863 -0.002991 -0.002986 0.240677 6 H -0.002986 0.000011 -0.000390 0.003154 -0.028853 7 H -0.002993 0.000011 0.003157 -0.000388 -0.028839 8 H 0.003861 -0.000192 0.000011 0.000010 -0.028832 9 C -0.045924 -0.002997 -0.002985 0.003862 0.240670 10 H -0.002986 -0.000389 0.003151 0.000010 -0.028840 11 H -0.002998 0.003164 -0.000389 0.000011 -0.028846 12 H 0.003864 0.000011 0.000010 -0.000192 -0.028855 13 C 4.928753 0.390111 0.390118 0.390121 0.240707 14 H 0.390111 0.499904 -0.023042 -0.023020 -0.028846 15 H 0.390118 -0.023042 0.499876 -0.023041 -0.028830 16 H 0.390121 -0.023020 -0.023041 0.499857 -0.028834 17 N 0.240707 -0.028846 -0.028830 -0.028834 6.780428 Mulliken atomic charges: 1 1 C -0.195601 2 H 0.181628 3 H 0.181624 4 H 0.181633 5 C -0.195733 6 H 0.181657 7 H 0.181629 8 H 0.181669 9 C -0.195570 10 H 0.181615 11 H 0.181618 12 H 0.181616 13 C -0.195700 14 H 0.181627 15 H 0.181658 16 H 0.181649 17 N -0.397021 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349284 5 C 0.349223 9 C 0.349280 13 C 0.349234 17 N -0.397021 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 447.1214 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8367 YY= -25.8381 ZZ= -25.8391 XY= -0.0001 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0013 YY= -0.0001 ZZ= -0.0011 XY= -0.0001 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1639 YYY= -0.4169 ZZZ= -0.1153 XYY= 0.2730 XXY= 0.0647 XXZ= 0.7764 XZZ= -0.1098 YZZ= 0.3491 YYZ= -0.6599 XYZ= 0.5551 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.8978 YYYY= -174.3741 ZZZZ= -179.5861 XXXY= 4.3202 XXXZ= -1.7415 YYYX= -4.5722 YYYZ= 1.9176 ZZZX= 1.2289 ZZZY= -3.2997 XXYY= -59.7205 XXZZ= -54.4629 YYZZ= -54.9806 XXYZ= 1.3848 YYXZ= 0.5109 ZZXY= 0.2519 N-N= 2.130891689142D+02 E-N=-9.116387694598D+02 KE= 2.120117570134D+02 1|1|UNPC-CHWS-LAP64|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|MS408|05-Dec-20 12|0||# opt rb3lyp/6-31g(d,p) geom=connectivity||N(CH3)4+ optimisation ||1,1|C,-2.3127510339,0.3872506409,1.2325879398|H,-2.6816300051,1.4130 945671,1.2233401437|H,-2.6812681941,-0.1344642493,2.1160301898|H,-1.22 26312516,0.3819509492,1.2230868915|C,-4.3251606186,-0.3240040734,-0.00 02440555|H,-4.6777696767,0.7075801767,-0.0003395575|H,-4.6779052353,-0 .8399366171,-0.8934657692|H,-4.6785193161,-0.8395969488,0.8929849893|C ,-2.3125940661,-1.7473093659,0.0001180353|H,-2.6821123379,-2.252222070 4,-0.8926435945|H,-1.2224522902,-1.7361495882,-0.0009260339|H,-2.68032 87924,-2.2514239919,0.8940179662|C,-2.3123197112,0.3871437557,-1.23247 76311|H,-1.2222210604,0.3806368529,-1.2230543959|H,-2.6813950334,-0.13 36739254,-2.1162351205|H,-2.680138436,1.4133587128,-1.222799265|N,-2.8 156952912,-0.324183105,0.0000193521||Version=EM64W-G09RevC.01|State=1- A|HF=-214.1812918|RMSD=5.728e-009|RMSF=3.134e-005|Dipole=-0.0000828,-0 .0000118,-0.0000798|Quadrupole=0.0000351,-0.0007975,0.0007624,-0.00025 8,-0.0003511,0.0001802|PG=C01 [X(C4H12N1)]||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 16 minutes 32.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 05 20:31:36 2012.