Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63959/Gau-20336.inp -scrdir=/home/scan-user-1/run/63959/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 20337. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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: EM64L-G09RevC.01 23-Sep-2011 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729168.cx1b/rwf ----------------------------------- # opt b3lyp/6-31g 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=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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]_opt ------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 1.9399 -1.10551 0. H 1.58325 -0.0967 0.00002 H 1.58323 -1.60989 -0.87366 H 1.58323 -1.60992 0.87364 C 3.99322 -2.55746 0. H 3.63654 -3.06186 -0.87365 H 5.06322 -2.55747 0. H 3.63654 -3.06186 0.87365 C 3.99324 -0.37957 1.2574 H 5.06324 -0.37975 1.2575 H 3.63675 0.62929 1.25731 H 3.63641 -0.88386 2.13106 C 3.99324 -0.37957 -1.2574 H 5.06324 -0.37789 -1.25643 H 3.63817 -0.8851 -2.13105 H 3.63499 0.62867 -1.25838 N 3.4799 -1.10553 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) 109.4712 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) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.9989 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.9989 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0011 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0011 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.9989 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9989 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.9989 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0011 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9989 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9999 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9998 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0001 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9999 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0001 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9999 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0001 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9999 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9999 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9889 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9889 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0111 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0111 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9889 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9889 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9889 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0111 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9889 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 179.8889 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.1111 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 59.8889 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.1111 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.8889 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 179.8889 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 59.8889 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.8889 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -60.1111 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 1.939899 -1.105509 0.000000 2 1 0 1.583246 -0.096698 0.000020 3 1 0 1.583227 -1.609890 -0.873661 4 1 0 1.583226 -1.609924 0.873642 5 6 0 3.993215 -2.557460 0.000000 6 1 0 3.636540 -3.061859 -0.873650 7 1 0 5.063215 -2.557472 -0.000002 8 1 0 3.636545 -3.061858 0.873653 9 6 0 3.993242 -0.379571 1.257405 10 1 0 5.063242 -0.379754 1.257502 11 1 0 3.636747 0.629295 1.257307 12 1 0 3.636409 -0.883857 2.131056 13 6 0 3.993242 -0.379571 -1.257405 14 1 0 5.063240 -0.377890 -1.256427 15 1 0 3.638167 -0.885098 -2.131055 16 1 0 3.634991 0.628672 -1.258384 17 7 0 3.479899 -1.105528 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 2.514810 3.444314 2.732986 2.732969 0.000000 6 H 2.732976 3.710996 2.514817 3.062228 1.070000 7 H 3.444314 4.262112 3.710998 3.710987 1.070000 8 H 2.732979 3.710989 3.062258 2.514802 1.070000 9 C 2.514809 2.732968 3.444314 2.732987 2.514809 10 H 3.444314 3.711032 4.262112 3.710953 2.732887 11 H 2.733067 2.514897 3.711054 3.062392 3.444314 12 H 2.732888 3.062094 3.710931 2.514722 2.733067 13 C 2.514809 2.732986 2.732968 3.444314 2.514809 14 H 3.444313 3.710537 3.711445 4.262111 2.733877 15 H 2.733878 3.063618 2.515778 3.711651 2.732077 16 H 2.732078 2.513842 3.060868 3.710335 3.444313 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 2.732978 2.732976 0.000000 10 H 3.710926 2.514712 3.062105 1.070000 0.000000 11 H 4.262112 3.710947 3.711038 1.070000 1.747303 12 H 3.711058 3.062380 2.514906 1.070000 1.747303 13 C 2.732978 2.732976 3.444314 2.514810 2.733068 14 H 3.063605 2.515787 3.711655 2.732078 2.513930 15 H 2.513833 3.060879 3.710330 3.444314 3.710597 16 H 3.710531 3.711451 4.262112 2.733879 3.063741 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 2.732888 3.444315 0.000000 14 H 3.060746 3.710376 1.070000 0.000000 15 H 3.711386 4.262112 1.070000 1.747303 0.000000 16 H 2.515692 3.711611 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 0.604337 1.416451 -0.006653 2 1 0 -0.183514 2.140409 0.002014 3 1 0 1.217823 1.546552 0.860301 4 1 0 1.198598 1.546548 -0.886896 5 6 0 1.133915 -1.041959 -0.012502 6 1 0 1.747418 -0.911863 0.854441 7 1 0 0.714018 -2.026116 -0.007877 8 1 0 1.728160 -0.911857 -0.892756 9 6 0 -0.882983 -0.187239 -1.247751 10 1 0 -1.302725 -1.171463 -1.243228 11 1 0 -1.670946 0.536595 -1.238966 12 1 0 -0.288778 -0.056944 -2.128003 13 6 0 -0.855269 -0.187252 1.266906 14 1 0 -1.276735 -1.170743 1.270568 15 1 0 -0.241357 -0.059070 2.133844 16 1 0 -1.641962 0.537952 1.276559 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31G (6D, 7F) There are 69 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. 69 basis functions, 158 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242936853 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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. Keep R1 ints in memory in canonical form, NReq=3980788. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.103876103 A.U. after 12 cycles Convg = 0.6347D-08 -V/T = 2.0052 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64680 -10.40401 -10.40401 -10.40400 -10.40396 Alpha occ. eigenvalues -- -1.18295 -0.92702 -0.92701 -0.92701 -0.81670 Alpha occ. eigenvalues -- -0.69857 -0.69856 -0.69856 -0.62570 -0.62570 Alpha occ. eigenvalues -- -0.58759 -0.58759 -0.58759 -0.57895 -0.57895 Alpha occ. eigenvalues -- -0.57895 Alpha virt. eigenvalues -- -0.13264 -0.07784 -0.06659 -0.06659 -0.06659 Alpha virt. eigenvalues -- -0.02804 -0.02804 -0.02804 -0.00196 -0.00195 Alpha virt. eigenvalues -- -0.00195 0.00063 0.00063 0.04216 0.04216 Alpha virt. eigenvalues -- 0.04216 0.31258 0.31259 0.31259 0.31311 Alpha virt. eigenvalues -- 0.31313 0.35844 0.47299 0.47300 0.47300 Alpha virt. eigenvalues -- 0.62258 0.62259 0.62260 0.67393 0.67393 Alpha virt. eigenvalues -- 0.67394 0.70449 0.75987 0.78580 0.78581 Alpha virt. eigenvalues -- 0.78581 0.82238 0.82238 0.83293 0.83293 Alpha virt. eigenvalues -- 0.83294 0.90069 0.90070 0.90072 1.28175 Alpha virt. eigenvalues -- 1.28176 1.28180 1.60380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.084217 0.379772 0.379770 0.379769 -0.043218 -0.001736 2 H 0.379772 0.478132 -0.023965 -0.023964 0.003495 0.000009 3 H 0.379770 -0.023965 0.478138 -0.023967 -0.001736 0.002618 4 H 0.379769 -0.023964 -0.023967 0.478139 -0.001734 -0.000335 5 C -0.043218 0.003495 -0.001736 -0.001734 5.084078 0.379773 6 H -0.001736 0.000009 0.002618 -0.000335 0.379773 0.478170 7 H 0.003496 -0.000164 0.000009 0.000009 0.379774 -0.023966 8 H -0.001737 0.000009 -0.000334 0.002618 0.379772 -0.023972 9 C -0.043229 -0.001735 0.003496 -0.001738 -0.043192 0.003495 10 H 0.003495 0.000009 -0.000164 0.000009 -0.001735 0.000010 11 H -0.001737 0.002618 0.000009 -0.000334 0.003495 -0.000164 12 H -0.001734 -0.000335 0.000009 0.002618 -0.001738 0.000009 13 C -0.043229 -0.001743 -0.001729 0.003495 -0.043201 -0.001744 14 H 0.003496 0.000009 0.000009 -0.000164 -0.001736 -0.000333 15 H -0.001736 -0.000333 0.002612 0.000009 -0.001736 0.002623 16 H -0.001736 0.002623 -0.000336 0.000010 0.003495 0.000010 17 N 0.173933 -0.030672 -0.030674 -0.030673 0.173903 -0.030671 7 8 9 10 11 12 1 C 0.003496 -0.001737 -0.043229 0.003495 -0.001737 -0.001734 2 H -0.000164 0.000009 -0.001735 0.000009 0.002618 -0.000335 3 H 0.000009 -0.000334 0.003496 -0.000164 0.000009 0.000009 4 H 0.000009 0.002618 -0.001738 0.000009 -0.000334 0.002618 5 C 0.379774 0.379772 -0.043192 -0.001735 0.003495 -0.001738 6 H -0.023966 -0.023972 0.003495 0.000010 -0.000164 0.000009 7 H 0.478152 -0.023971 -0.001737 0.002617 0.000010 -0.000334 8 H -0.023971 0.478176 -0.001734 -0.000335 0.000009 0.002616 9 C -0.001737 -0.001734 5.084181 0.379768 0.379773 0.379772 10 H 0.002617 -0.000335 0.379768 0.478148 -0.023968 -0.023964 11 H 0.000010 0.000009 0.379773 -0.023968 0.478145 -0.023967 12 H -0.000334 0.002616 0.379772 -0.023964 -0.023967 0.478134 13 C -0.001729 0.003495 -0.043223 -0.001743 -0.001728 0.003495 14 H 0.002611 0.000009 -0.001735 0.002622 -0.000336 0.000010 15 H -0.000336 0.000010 0.003496 0.000009 0.000009 -0.000164 16 H 0.000009 -0.000164 -0.001737 -0.000333 0.002614 0.000009 17 N -0.030677 -0.030678 0.173924 -0.030674 -0.030673 -0.030676 13 14 15 16 17 1 C -0.043229 0.003496 -0.001736 -0.001736 0.173933 2 H -0.001743 0.000009 -0.000333 0.002623 -0.030672 3 H -0.001729 0.000009 0.002612 -0.000336 -0.030674 4 H 0.003495 -0.000164 0.000009 0.000010 -0.030673 5 C -0.043201 -0.001736 -0.001736 0.003495 0.173903 6 H -0.001744 -0.000333 0.002623 0.000010 -0.030671 7 H -0.001729 0.002611 -0.000336 0.000009 -0.030677 8 H 0.003495 0.000009 0.000010 -0.000164 -0.030678 9 C -0.043223 -0.001735 0.003496 -0.001737 0.173924 10 H -0.001743 0.002622 0.000009 -0.000333 -0.030674 11 H -0.001728 -0.000336 0.000009 0.002614 -0.030673 12 H 0.003495 0.000010 -0.000164 0.000009 -0.030676 13 C 5.084218 0.379766 0.379770 0.379773 0.173938 14 H 0.379766 0.478140 -0.023966 -0.023965 -0.030677 15 H 0.379770 -0.023966 0.478129 -0.023963 -0.030678 16 H 0.379773 -0.023965 -0.023963 0.478129 -0.030669 17 N 0.173938 -0.030677 -0.030678 -0.030669 7.195808 Mulliken atomic charges: 1 1 C -0.267855 2 H 0.216233 3 H 0.216235 4 H 0.216232 5 C -0.267757 6 H 0.216204 7 H 0.216227 8 H 0.216210 9 C -0.267844 10 H 0.216227 11 H 0.216226 12 H 0.216240 13 C -0.267880 14 H 0.216238 15 H 0.216246 16 H 0.216232 17 N -0.523414 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.380844 5 C 0.380884 9 C 0.380849 13 C 0.380836 17 N -0.523414 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 458.2325 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.6482 YY= -25.6481 ZZ= -25.6480 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0001 YY= 0.0000 ZZ= 0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2578 YYY= 1.1986 ZZZ= 0.0641 XYY= 1.6755 XXY= -0.7800 XXZ= -0.0445 XZZ= -1.9340 YZZ= -0.4178 YYZ= -0.0193 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.9181 YYYY= -172.8542 ZZZZ= -173.6718 XXXY= -3.8142 XXXZ= 0.1856 YYYX= 1.7724 YYYZ= -0.0123 ZZZX= -0.0934 ZZZY= -0.0752 XXYY= -55.8370 XXZZ= -55.0190 YYZZ= -64.0815 XXYZ= 0.0874 YYXZ= -0.0924 ZZXY= 2.0420 N-N= 2.108242936853D+02 E-N=-9.079566807964D+02 KE= 2.130037224903D+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 0.016824353 -0.000049306 -0.000008151 2 1 -0.002207043 0.015038540 0.000007667 3 1 -0.002212028 -0.007479031 -0.013016430 4 1 -0.002207535 -0.007489873 0.013016812 5 6 -0.005625275 0.015779157 -0.000003588 6 1 -0.006337302 -0.004533403 -0.013019655 7 1 0.014895608 0.002926202 -0.000001883 8 1 -0.006344127 -0.004529417 0.013019703 9 6 -0.005600526 -0.007908215 -0.013749207 10 1 0.014908353 -0.001456171 -0.002535666 11 1 -0.006371159 0.013545709 -0.002518616 12 1 -0.006349102 -0.008999040 0.010490900 13 6 -0.005595756 -0.007917460 0.013764594 14 1 0.014911078 -0.001438297 0.002541890 15 1 -0.006338117 -0.009007480 -0.010497036 16 1 -0.006380519 0.013550676 0.002493943 17 7 0.000029098 -0.000032590 0.000014725 ------------------------------------------------------------------- Cartesian Forces: Max 0.016824353 RMS 0.008742766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014930002 RMS 0.006336281 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=-9.63333932D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02907145 RMS(Int)= 0.00030224 Iteration 2 RMS(Cart)= 0.00040869 RMS(Int)= 0.00009065 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01491 0.00000 0.03905 0.03905 2.06105 R2 2.02201 0.01489 0.00000 0.03899 0.03899 2.06100 R3 2.02201 0.01489 0.00000 0.03900 0.03900 2.06101 R4 2.91018 -0.01020 0.00000 -0.03459 -0.03459 2.87559 R5 2.02201 0.01488 0.00000 0.03896 0.03896 2.06096 R6 2.02201 0.01490 0.00000 0.03900 0.03900 2.06101 R7 2.02201 0.01488 0.00000 0.03896 0.03896 2.06097 R8 2.91018 -0.01023 0.00000 -0.03469 -0.03469 2.87549 R9 2.02201 0.01491 0.00000 0.03903 0.03903 2.06104 R10 2.02201 0.01490 0.00000 0.03900 0.03900 2.06101 R11 2.02201 0.01492 0.00000 0.03907 0.03907 2.06108 R12 2.91018 -0.01020 0.00000 -0.03458 -0.03458 2.87560 R13 2.02201 0.01491 0.00000 0.03904 0.03904 2.06105 R14 2.02201 0.01493 0.00000 0.03909 0.03909 2.06110 R15 2.02201 0.01490 0.00000 0.03902 0.03902 2.06102 R16 2.91018 -0.01018 0.00000 -0.03454 -0.03454 2.87564 A1 1.91063 0.00295 0.00000 0.01734 0.01717 1.92780 A2 1.91063 0.00295 0.00000 0.01733 0.01715 1.92779 A3 1.91063 -0.00297 0.00000 -0.01760 -0.01777 1.89286 A4 1.91063 0.00297 0.00000 0.01764 0.01747 1.92810 A5 1.91063 -0.00294 0.00000 -0.01731 -0.01748 1.89316 A6 1.91063 -0.00295 0.00000 -0.01738 -0.01754 1.89309 A7 1.91063 0.00297 0.00000 0.01750 0.01732 1.92796 A8 1.91063 0.00302 0.00000 0.01784 0.01767 1.92830 A9 1.91063 -0.00300 0.00000 -0.01769 -0.01786 1.89277 A10 1.91063 0.00298 0.00000 0.01752 0.01735 1.92798 A11 1.91063 -0.00295 0.00000 -0.01739 -0.01755 1.89308 A12 1.91063 -0.00302 0.00000 -0.01778 -0.01795 1.89269 A13 1.91063 0.00296 0.00000 0.01755 0.01739 1.92802 A14 1.91063 0.00296 0.00000 0.01745 0.01728 1.92791 A15 1.91063 -0.00295 0.00000 -0.01734 -0.01750 1.89313 A16 1.91063 0.00296 0.00000 0.01737 0.01719 1.92783 A17 1.91063 -0.00296 0.00000 -0.01745 -0.01761 1.89302 A18 1.91063 -0.00298 0.00000 -0.01758 -0.01774 1.89289 A19 1.91063 0.00296 0.00000 0.01741 0.01724 1.92787 A20 1.91063 0.00295 0.00000 0.01751 0.01734 1.92797 A21 1.91063 -0.00295 0.00000 -0.01735 -0.01751 1.89312 A22 1.91063 0.00295 0.00000 0.01730 0.01713 1.92777 A23 1.91063 -0.00298 0.00000 -0.01760 -0.01776 1.89287 A24 1.91063 -0.00293 0.00000 -0.01727 -0.01743 1.89320 A25 1.91063 0.00002 0.00000 0.00003 0.00003 1.91066 A26 1.91063 -0.00002 0.00000 -0.00019 -0.00019 1.91045 A27 1.91063 -0.00001 0.00000 -0.00013 -0.00013 1.91051 A28 1.91063 0.00000 0.00000 0.00003 0.00003 1.91067 A29 1.91063 -0.00001 0.00000 -0.00002 -0.00002 1.91061 A30 1.91063 0.00003 0.00000 0.00028 0.00028 1.91091 D1 3.14157 0.00000 0.00000 -0.00026 -0.00026 3.14131 D2 1.04718 0.00000 0.00000 -0.00021 -0.00020 1.04697 D3 -1.04722 -0.00001 0.00000 -0.00035 -0.00035 -1.04757 D4 -1.04722 -0.00001 0.00000 -0.00041 -0.00041 -1.04763 D5 3.14157 -0.00001 0.00000 -0.00035 -0.00035 3.14122 D6 1.04718 -0.00002 0.00000 -0.00050 -0.00050 1.04668 D7 1.04718 0.00001 0.00000 -0.00006 -0.00006 1.04712 D8 -1.04722 0.00002 0.00000 0.00000 0.00000 -1.04722 D9 3.14157 0.00000 0.00000 -0.00015 -0.00015 3.14142 D10 1.04719 0.00001 0.00000 0.00013 0.00013 1.04733 D11 3.14159 -0.00001 0.00000 -0.00006 -0.00006 3.14153 D12 -1.04720 0.00002 0.00000 0.00029 0.00029 -1.04691 D13 3.14159 0.00000 0.00000 0.00008 0.00008 -3.14152 D14 -1.04720 -0.00001 0.00000 -0.00011 -0.00011 -1.04731 D15 1.04720 0.00001 0.00000 0.00023 0.00023 1.04743 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04719 -0.00002 0.00000 -0.00019 -0.00019 1.04700 D18 3.14159 0.00001 0.00000 0.00015 0.00015 -3.14144 D19 3.14140 0.00001 0.00000 0.00102 0.00102 -3.14077 D20 1.04700 0.00001 0.00000 0.00108 0.00108 1.04808 D21 -1.04739 0.00000 0.00000 0.00092 0.00092 -1.04647 D22 -1.04739 0.00003 0.00000 0.00121 0.00121 -1.04618 D23 3.14140 0.00002 0.00000 0.00127 0.00127 -3.14051 D24 1.04700 0.00002 0.00000 0.00111 0.00111 1.04811 D25 1.04700 0.00001 0.00000 0.00103 0.00103 1.04803 D26 -1.04739 0.00001 0.00000 0.00109 0.00109 -1.04630 D27 3.14140 0.00001 0.00000 0.00093 0.00093 -3.14086 D28 3.13965 0.00000 0.00000 -0.00023 -0.00023 3.13942 D29 -1.04914 0.00000 0.00000 -0.00029 -0.00029 -1.04943 D30 1.04526 0.00001 0.00000 -0.00009 -0.00009 1.04516 D31 -1.04914 -0.00001 0.00000 -0.00031 -0.00031 -1.04945 D32 1.04526 0.00000 0.00000 -0.00037 -0.00037 1.04489 D33 3.13965 0.00001 0.00000 -0.00017 -0.00017 3.13948 D34 1.04526 -0.00002 0.00000 -0.00047 -0.00047 1.04479 D35 3.13965 -0.00001 0.00000 -0.00053 -0.00053 3.13913 D36 -1.04914 -0.00001 0.00000 -0.00033 -0.00033 -1.04947 Item Value Threshold Converged? Maximum Force 0.014930 0.000450 NO RMS Force 0.006336 0.000300 NO Maximum Displacement 0.068584 0.001800 NO RMS Displacement 0.029377 0.001200 NO Predicted change in Energy=-4.963047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.958351 -1.105378 0.000001 2 1 0 1.613248 -0.070753 0.000275 3 1 0 1.612776 -1.622194 -0.896079 4 1 0 1.612835 -1.622635 0.895853 5 6 0 3.987128 -2.540223 0.000033 6 1 0 3.614535 -3.037972 -0.895992 7 1 0 5.077601 -2.521179 0.000116 8 1 0 3.614374 -3.037903 0.896032 9 6 0 3.987091 -0.388288 1.242587 10 1 0 5.077581 -0.397121 1.225812 11 1 0 3.613717 0.636322 1.226460 12 1 0 3.615013 -0.915786 2.121723 13 6 0 3.987197 -0.388371 -1.242602 14 1 0 5.077689 -0.396036 -1.225053 15 1 0 3.616338 -0.916775 -2.121720 16 1 0 3.612769 0.635878 -1.227455 17 7 0 3.480047 -1.105558 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090663 0.000000 3 H 1.090633 1.791764 0.000000 4 H 1.090637 1.791759 1.791932 0.000000 5 C 2.484898 3.425433 2.698767 2.698469 0.000000 6 H 2.698271 3.689557 2.451829 3.036560 1.090615 7 H 3.425524 4.243387 3.690035 3.689761 1.090639 8 H 2.698136 3.689291 3.036822 2.451356 1.090618 9 C 2.484758 2.698018 3.425461 2.698320 2.484907 10 H 3.425468 3.689182 4.243595 3.689881 2.698982 11 H 2.697769 2.450584 3.689150 3.035740 3.425492 12 H 2.698551 3.036724 3.689864 2.451757 2.697931 13 C 2.484829 2.698381 2.698198 3.425492 2.484876 14 H 3.425520 3.689118 3.690164 4.243584 2.699572 15 H 2.699294 3.038253 2.452361 3.690259 2.697203 16 H 2.697353 2.450455 3.034579 3.689045 3.425563 17 N 1.521696 2.134423 2.134617 2.134570 1.521642 6 7 8 9 10 6 H 0.000000 7 H 1.791828 0.000000 8 H 1.792024 1.791844 0.000000 9 C 3.425367 2.698550 2.698051 0.000000 10 H 3.690074 2.452336 3.037014 1.090654 0.000000 11 H 4.243258 3.690080 3.689053 1.090639 1.791899 12 H 3.689211 3.036061 2.450652 1.090678 1.791863 13 C 2.698036 2.698556 3.425314 2.485189 2.698533 14 H 3.037914 2.453013 3.690495 2.697908 2.450865 15 H 2.449875 3.035061 3.688634 3.425685 3.689342 16 H 3.688772 3.690484 4.243332 2.700025 3.038302 17 N 2.134274 2.134517 2.134212 1.521700 2.134617 11 12 13 14 15 11 H 0.000000 12 H 1.791797 0.000000 13 C 2.699213 3.425693 0.000000 14 H 3.036262 3.689237 1.090660 0.000000 15 H 3.690857 4.243444 1.090686 1.791851 0.000000 16 H 2.453915 3.691159 1.090647 1.791882 1.791774 17 N 2.134525 2.134456 1.521723 2.134632 2.134467 16 17 16 H 0.000000 17 N 2.134685 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 0.202981 1.154094 0.970617 2 1 0 0.305386 2.075036 0.395357 3 1 0 -0.665685 1.209767 1.627733 4 1 0 1.107541 0.963683 1.549411 5 6 0 -0.145418 -1.298816 0.779396 6 1 0 -1.009391 -1.210511 1.439087 7 1 0 -0.289768 -2.113717 0.069048 8 1 0 0.763983 -1.456116 1.360510 9 6 0 1.200873 -0.098014 -0.929504 10 1 0 1.038327 -0.928378 -1.617691 11 1 0 1.290277 0.840236 -1.478308 12 1 0 2.091879 -0.272514 -0.325157 13 6 0 -1.258435 0.242689 -0.820467 14 1 0 -1.386951 -0.591639 -1.511060 15 1 0 -2.107571 0.307828 -0.139056 16 1 0 -1.137962 1.177220 -1.369693 17 7 0 -0.000009 -0.000088 -0.000062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5604391 4.5598801 4.5593740 Standard basis: 6-31G (6D, 7F) There are 69 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. 69 basis functions, 158 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.9582695456 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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. Keep R1 ints in memory in canonical form, NReq=3980788. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.108151716 A.U. after 13 cycles Convg = 0.6801D-08 -V/T = 2.0061 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 0.000802418 0.000060910 -0.000024596 2 1 -0.001093598 -0.000594183 0.000011421 3 1 -0.001045162 0.000276042 0.000509058 4 1 -0.001062964 0.000276681 -0.000505291 5 6 -0.000270439 0.000863960 0.000000201 6 1 0.000644231 -0.000977311 0.000503176 7 1 -0.000182567 -0.001233283 0.000005884 8 1 0.000629187 -0.001001995 -0.000515337 9 6 -0.000233381 -0.000398024 -0.000699035 10 1 -0.000163886 0.000615219 0.001080867 11 1 0.000658153 0.000048124 0.001044389 12 1 0.000616431 0.000903417 0.000546683 13 6 -0.000256998 -0.000407184 0.000667207 14 1 -0.000187581 0.000587017 -0.001073042 15 1 0.000627571 0.000927133 -0.000530169 16 1 0.000643708 0.000032762 -0.001028060 17 7 -0.000125121 0.000020716 0.000006646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233283 RMS 0.000645909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002487779 RMS 0.000882355 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= -4.28D-03 DEPred=-4.96D-03 R= 8.61D-01 SS= 1.41D+00 RLast= 1.74D-01 DXNew= 5.0454D-01 5.2308D-01 Trust test= 8.61D-01 RLast= 1.74D-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 0.04732 Eigenvalues --- 0.04735 0.04735 0.05901 0.05901 0.05901 Eigenvalues --- 0.05903 0.05903 0.05903 0.05903 0.05905 Eigenvalues --- 0.14383 0.14386 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17378 0.28519 Eigenvalues --- 0.28519 0.28519 0.29918 0.37092 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37236 RFO step: Lambda=-1.90256053D-04 EMin= 2.29999228D-03 Quartic linear search produced a step of -0.09428. Iteration 1 RMS(Cart)= 0.00860855 RMS(Int)= 0.00002426 Iteration 2 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06105 -0.00022 -0.00368 0.00397 0.00029 2.06134 R2 2.06100 -0.00022 -0.00368 0.00397 0.00030 2.06129 R3 2.06101 -0.00021 -0.00368 0.00399 0.00032 2.06132 R4 2.87559 0.00240 0.00326 0.00363 0.00689 2.88248 R5 2.06096 -0.00019 -0.00367 0.00403 0.00036 2.06132 R6 2.06101 -0.00020 -0.00368 0.00401 0.00033 2.06134 R7 2.06097 -0.00018 -0.00367 0.00405 0.00038 2.06135 R8 2.87549 0.00249 0.00327 0.00389 0.00716 2.88265 R9 2.06104 -0.00019 -0.00368 0.00405 0.00037 2.06141 R10 2.06101 -0.00019 -0.00368 0.00403 0.00035 2.06136 R11 2.06108 -0.00021 -0.00368 0.00400 0.00032 2.06140 R12 2.87560 0.00245 0.00326 0.00380 0.00706 2.88266 R13 2.06105 -0.00021 -0.00368 0.00399 0.00031 2.06136 R14 2.06110 -0.00023 -0.00369 0.00394 0.00026 2.06135 R15 2.06102 -0.00020 -0.00368 0.00400 0.00033 2.06135 R16 2.87564 0.00242 0.00326 0.00369 0.00694 2.88258 A1 1.92780 -0.00123 -0.00162 -0.00488 -0.00651 1.92129 A2 1.92779 -0.00124 -0.00162 -0.00499 -0.00662 1.92117 A3 1.89286 0.00134 0.00168 0.00562 0.00729 1.90015 A4 1.92810 -0.00123 -0.00165 -0.00513 -0.00678 1.92132 A5 1.89316 0.00124 0.00165 0.00492 0.00656 1.89972 A6 1.89309 0.00126 0.00165 0.00505 0.00670 1.89978 A7 1.92796 -0.00128 -0.00163 -0.00528 -0.00692 1.92103 A8 1.92830 -0.00132 -0.00167 -0.00545 -0.00712 1.92118 A9 1.89277 0.00136 0.00168 0.00557 0.00724 1.90002 A10 1.92798 -0.00128 -0.00164 -0.00524 -0.00689 1.92109 A11 1.89308 0.00130 0.00165 0.00530 0.00694 1.90002 A12 1.89269 0.00138 0.00169 0.00574 0.00742 1.90011 A13 1.92802 -0.00127 -0.00164 -0.00524 -0.00689 1.92113 A14 1.92791 -0.00126 -0.00163 -0.00507 -0.00671 1.92120 A15 1.89313 0.00134 0.00165 0.00558 0.00722 1.90035 A16 1.92783 -0.00125 -0.00162 -0.00512 -0.00675 1.92108 A17 1.89302 0.00130 0.00166 0.00525 0.00690 1.89992 A18 1.89289 0.00128 0.00167 0.00520 0.00687 1.89976 A19 1.92787 -0.00126 -0.00163 -0.00510 -0.00674 1.92113 A20 1.92797 -0.00124 -0.00163 -0.00503 -0.00668 1.92130 A21 1.89312 0.00132 0.00165 0.00542 0.00706 1.90018 A22 1.92777 -0.00124 -0.00162 -0.00511 -0.00674 1.92103 A23 1.89287 0.00130 0.00167 0.00529 0.00696 1.89982 A24 1.89320 0.00127 0.00164 0.00514 0.00677 1.89997 A25 1.91066 -0.00001 0.00000 0.00002 0.00002 1.91068 A26 1.91045 0.00003 0.00002 0.00028 0.00029 1.91074 A27 1.91051 0.00000 0.00001 0.00001 0.00002 1.91053 A28 1.91067 0.00000 0.00000 0.00002 0.00002 1.91069 A29 1.91061 0.00000 0.00000 -0.00011 -0.00011 1.91050 A30 1.91091 -0.00003 -0.00003 -0.00022 -0.00025 1.91067 D1 3.14131 0.00000 0.00002 -0.00042 -0.00039 3.14092 D2 1.04697 -0.00001 0.00002 -0.00063 -0.00061 1.04637 D3 -1.04757 0.00000 0.00003 -0.00053 -0.00050 -1.04807 D4 -1.04763 0.00002 0.00004 -0.00019 -0.00015 -1.04778 D5 3.14122 0.00000 0.00003 -0.00040 -0.00037 3.14086 D6 1.04668 0.00002 0.00005 -0.00031 -0.00026 1.04642 D7 1.04712 -0.00001 0.00001 -0.00058 -0.00058 1.04654 D8 -1.04722 -0.00002 0.00000 -0.00079 -0.00079 -1.04801 D9 3.14142 -0.00001 0.00001 -0.00070 -0.00069 3.14074 D10 1.04733 0.00000 -0.00001 0.00231 0.00230 1.04963 D11 3.14153 0.00003 0.00001 0.00268 0.00268 -3.13897 D12 -1.04691 0.00000 -0.00003 0.00235 0.00233 -1.04459 D13 -3.14152 -0.00001 -0.00001 0.00225 0.00224 -3.13928 D14 -1.04731 0.00002 0.00001 0.00261 0.00262 -1.04469 D15 1.04743 -0.00001 -0.00002 0.00229 0.00226 1.04969 D16 -1.04720 0.00000 0.00000 0.00232 0.00232 -1.04488 D17 1.04700 0.00003 0.00002 0.00269 0.00270 1.04971 D18 -3.14144 0.00000 -0.00001 0.00236 0.00235 -3.13909 D19 -3.14077 -0.00001 -0.00010 -0.00370 -0.00380 3.13862 D20 1.04808 -0.00001 -0.00010 -0.00391 -0.00401 1.04407 D21 -1.04647 0.00000 -0.00009 -0.00365 -0.00374 -1.05022 D22 -1.04618 -0.00001 -0.00011 -0.00373 -0.00385 -1.05003 D23 -3.14051 -0.00001 -0.00012 -0.00394 -0.00406 3.13861 D24 1.04811 -0.00001 -0.00010 -0.00369 -0.00379 1.04432 D25 1.04803 -0.00002 -0.00010 -0.00384 -0.00394 1.04409 D26 -1.04630 -0.00002 -0.00010 -0.00405 -0.00416 -1.05045 D27 -3.14086 -0.00001 -0.00009 -0.00380 -0.00388 3.13845 D28 3.13942 0.00002 0.00002 0.00492 0.00494 -3.13882 D29 -1.04943 0.00001 0.00003 0.00489 0.00491 -1.04451 D30 1.04516 0.00000 0.00001 0.00471 0.00472 1.04988 D31 -1.04945 0.00003 0.00003 0.00498 0.00501 -1.04444 D32 1.04489 0.00002 0.00003 0.00494 0.00498 1.04987 D33 3.13948 0.00001 0.00002 0.00477 0.00478 -3.13892 D34 1.04479 0.00002 0.00004 0.00486 0.00490 1.04969 D35 3.13913 0.00001 0.00005 0.00483 0.00487 -3.13919 D36 -1.04947 0.00000 0.00003 0.00465 0.00468 -1.04479 Item Value Threshold Converged? Maximum Force 0.002488 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.023164 0.001800 NO RMS Displacement 0.008611 0.001200 NO Predicted change in Energy=-1.389044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.954531 -1.106080 0.000136 2 1 0 1.601331 -0.074030 0.000800 3 1 0 1.602353 -1.621891 -0.894141 4 1 0 1.602333 -1.622919 0.893830 5 6 0 3.988966 -2.543468 0.000131 6 1 0 3.622162 -3.047467 -0.895019 7 1 0 5.079713 -2.531421 0.002486 8 1 0 3.618259 -3.048901 0.892880 9 6 0 3.988264 -0.385981 1.245397 10 1 0 5.079054 -0.393888 1.237088 11 1 0 3.621215 0.641170 1.233659 12 1 0 3.616744 -0.906185 2.129312 13 6 0 3.987872 -0.386491 -1.245625 14 1 0 5.078638 -0.394194 -1.237311 15 1 0 3.616524 -0.907265 -2.129246 16 1 0 3.620464 0.640532 -1.234467 17 7 0 3.479871 -1.105494 0.000089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090815 0.000000 3 H 1.090790 1.787958 0.000000 4 H 1.090804 1.787893 1.787972 0.000000 5 C 2.490986 3.434956 2.710156 2.709635 0.000000 6 H 2.711325 3.705075 2.472225 3.051070 1.090805 7 H 3.434875 4.258862 3.704486 3.702977 1.090816 8 H 2.709158 3.703196 3.048554 2.469288 1.090819 9 C 2.491042 2.709942 3.434774 2.710402 2.491071 10 H 3.435100 3.704764 4.258824 3.703502 2.709068 11 H 2.711512 2.472122 3.704697 3.052452 3.434930 12 H 2.708560 3.047119 3.702874 2.469407 2.711578 13 C 2.490824 2.710495 2.709328 3.434649 2.490875 14 H 3.434836 3.705008 3.702643 4.258664 2.708879 15 H 2.708509 3.048340 2.468413 3.702447 2.711110 16 H 2.711131 2.472525 3.050762 3.704822 3.434804 17 N 1.525340 2.143089 2.142752 2.142813 1.525433 6 7 8 9 10 6 H 0.000000 7 H 1.787813 0.000000 8 H 1.787904 1.787858 0.000000 9 C 3.434956 2.709058 2.711515 0.000000 10 H 3.702688 2.468459 3.049835 1.090849 0.000000 11 H 4.258793 3.702476 3.705774 1.090826 1.787917 12 H 3.705631 3.050419 2.473863 1.090846 1.787977 13 C 2.708775 2.711203 3.434858 2.491022 2.711936 14 H 3.046038 2.470796 3.703767 2.711608 2.474399 15 H 2.470590 3.053372 3.704032 3.434843 3.706043 16 H 3.703588 3.704152 4.258817 2.709010 3.050590 17 N 2.143065 2.143074 2.143142 1.525436 2.143347 11 12 13 14 15 11 H 0.000000 12 H 1.787882 0.000000 13 C 2.708759 3.434825 0.000000 14 H 3.049877 3.705863 1.090825 0.000000 15 H 3.702270 4.258558 1.090821 1.787895 0.000000 16 H 2.468127 3.702345 1.090820 1.787998 1.787825 17 N 2.143014 2.142907 1.525396 2.143166 2.142904 16 17 16 H 0.000000 17 N 2.143012 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 -0.163626 1.055460 1.089027 2 1 0 0.355683 1.963868 0.780824 3 1 0 -1.226497 1.259482 1.225054 4 1 0 0.266375 0.674673 2.016365 5 6 0 -0.720870 -1.277760 0.417780 6 1 0 -1.779667 -1.055727 0.557443 7 1 0 -0.595549 -2.025795 -0.366196 8 1 0 -0.287490 -1.638086 1.351714 9 6 0 1.482736 -0.295750 -0.202876 10 1 0 1.588393 -1.053170 -0.980759 11 1 0 1.987561 0.623145 -0.504018 12 1 0 1.900684 -0.662131 0.735756 13 6 0 -0.598243 0.518054 -1.303985 14 1 0 -0.478594 -0.244651 -2.074611 15 1 0 -1.656943 0.728670 -1.146869 16 1 0 -0.074402 1.429634 -1.594676 17 7 0 0.000067 0.000008 0.000042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5333373 4.5331104 4.5327692 Standard basis: 6-31G (6D, 7F) There are 69 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. 69 basis functions, 158 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.4262901489 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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. Keep R1 ints in memory in canonical form, NReq=3980788. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.108274964 A.U. after 13 cycles Convg = 0.5090D-08 -V/T = 2.0063 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 0.000292828 -0.000012988 0.000056390 2 1 0.000170405 -0.000167403 -0.000069611 3 1 0.000132948 0.000068377 0.000150644 4 1 0.000119095 0.000114715 -0.000176482 5 6 -0.000142271 0.000336909 0.000029531 6 1 -0.000002586 0.000140888 0.000138455 7 1 -0.000212621 0.000108021 -0.000023750 8 1 0.000035202 0.000121479 -0.000124007 9 6 -0.000145702 -0.000212518 -0.000226467 10 1 -0.000238396 -0.000035503 -0.000093238 11 1 0.000048956 -0.000198257 -0.000078949 12 1 0.000078458 0.000078745 -0.000218909 13 6 -0.000106179 -0.000091994 0.000191565 14 1 -0.000225539 -0.000061137 0.000114376 15 1 0.000047368 0.000009520 0.000248993 16 1 0.000020469 -0.000266020 0.000145192 17 7 0.000127566 0.000067166 -0.000063734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336909 RMS 0.000147877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000852721 RMS 0.000199633 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= -1.23D-04 DEPred=-1.39D-04 R= 8.87D-01 SS= 1.41D+00 RLast= 4.18D-02 DXNew= 8.4853D-01 1.2530D-01 Trust test= 8.87D-01 RLast= 4.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 DSYEVD returned Info= 91 IAlg= 4 N= 45 NDim= 45 NE2= 37830269 trying DSYEV. Eigenvalues --- 0.00229 0.00230 0.00230 0.00232 0.04731 Eigenvalues --- 0.04734 0.04735 0.05826 0.05827 0.05827 Eigenvalues --- 0.05828 0.05828 0.05830 0.05830 0.05831 Eigenvalues --- 0.14378 0.14384 0.15878 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16926 0.28516 Eigenvalues --- 0.28519 0.28519 0.35734 0.36834 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.57865451D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87781 0.12219 Iteration 1 RMS(Cart)= 0.00338143 RMS(Int)= 0.00000870 Iteration 2 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06134 -0.00022 -0.00004 -0.00056 -0.00059 2.06075 R2 2.06129 -0.00020 -0.00004 -0.00051 -0.00055 2.06075 R3 2.06132 -0.00023 -0.00004 -0.00059 -0.00063 2.06069 R4 2.88248 -0.00072 -0.00084 -0.00106 -0.00190 2.88058 R5 2.06132 -0.00018 -0.00004 -0.00045 -0.00049 2.06083 R6 2.06134 -0.00021 -0.00004 -0.00053 -0.00057 2.06078 R7 2.06135 -0.00018 -0.00005 -0.00044 -0.00049 2.06086 R8 2.88265 -0.00077 -0.00088 -0.00119 -0.00207 2.88058 R9 2.06141 -0.00024 -0.00005 -0.00059 -0.00064 2.06077 R10 2.06136 -0.00020 -0.00004 -0.00052 -0.00056 2.06080 R11 2.06140 -0.00024 -0.00004 -0.00060 -0.00064 2.06076 R12 2.88266 -0.00076 -0.00086 -0.00118 -0.00204 2.88062 R13 2.06136 -0.00023 -0.00004 -0.00058 -0.00061 2.06075 R14 2.06135 -0.00022 -0.00003 -0.00058 -0.00061 2.06074 R15 2.06135 -0.00025 -0.00004 -0.00063 -0.00067 2.06068 R16 2.88258 -0.00085 -0.00085 -0.00147 -0.00232 2.88027 A1 1.92129 0.00008 0.00080 -0.00080 0.00000 1.92129 A2 1.92117 0.00009 0.00081 -0.00037 0.00044 1.92160 A3 1.90015 -0.00013 -0.00089 0.00043 -0.00046 1.89969 A4 1.92132 0.00006 0.00083 -0.00071 0.00012 1.92144 A5 1.89972 -0.00008 -0.00080 0.00049 -0.00031 1.89941 A6 1.89978 -0.00002 -0.00082 0.00101 0.00019 1.89998 A7 1.92103 0.00010 0.00085 -0.00066 0.00019 1.92122 A8 1.92118 0.00006 0.00087 -0.00076 0.00012 1.92129 A9 1.90002 -0.00009 -0.00088 0.00059 -0.00029 1.89973 A10 1.92109 0.00009 0.00084 -0.00053 0.00032 1.92141 A11 1.90002 -0.00014 -0.00085 0.00028 -0.00056 1.89946 A12 1.90011 -0.00002 -0.00091 0.00111 0.00021 1.90032 A13 1.92113 0.00008 0.00084 -0.00080 0.00004 1.92117 A14 1.92120 0.00007 0.00082 -0.00067 0.00015 1.92135 A15 1.90035 -0.00013 -0.00088 0.00033 -0.00055 1.89980 A16 1.92108 0.00007 0.00082 -0.00049 0.00034 1.92142 A17 1.89992 -0.00009 -0.00084 0.00061 -0.00023 1.89970 A18 1.89976 -0.00002 -0.00084 0.00107 0.00023 1.89999 A19 1.92113 0.00012 0.00082 -0.00036 0.00046 1.92160 A20 1.92130 0.00015 0.00082 -0.00037 0.00045 1.92175 A21 1.90018 -0.00013 -0.00086 0.00034 -0.00052 1.89966 A22 1.92103 0.00016 0.00082 -0.00013 0.00070 1.92172 A23 1.89982 -0.00010 -0.00085 0.00060 -0.00025 1.89957 A24 1.89997 -0.00020 -0.00083 -0.00005 -0.00088 1.89910 A25 1.91068 -0.00001 0.00000 0.00003 0.00003 1.91071 A26 1.91074 0.00004 -0.00004 0.00034 0.00030 1.91104 A27 1.91053 -0.00002 0.00000 -0.00023 -0.00023 1.91030 A28 1.91069 0.00000 0.00000 0.00013 0.00012 1.91081 A29 1.91050 0.00002 0.00001 0.00004 0.00005 1.91055 A30 1.91067 -0.00003 0.00003 -0.00030 -0.00027 1.91039 D1 3.14092 0.00004 0.00005 0.00753 0.00758 -3.13469 D2 1.04637 0.00002 0.00007 0.00715 0.00722 1.05359 D3 -1.04807 0.00005 0.00006 0.00745 0.00751 -1.04056 D4 -1.04778 0.00001 0.00002 0.00711 0.00712 -1.04065 D5 3.14086 -0.00001 0.00004 0.00673 0.00677 -3.13556 D6 1.04642 0.00002 0.00003 0.00703 0.00706 1.05348 D7 1.04654 0.00002 0.00007 0.00713 0.00720 1.05374 D8 -1.04801 0.00000 0.00010 0.00675 0.00685 -1.04116 D9 3.14074 0.00002 0.00008 0.00706 0.00714 -3.13531 D10 1.04963 -0.00002 -0.00028 -0.00426 -0.00454 1.04509 D11 -3.13897 0.00001 -0.00033 -0.00375 -0.00408 3.14013 D12 -1.04459 0.00000 -0.00028 -0.00402 -0.00430 -1.04889 D13 -3.13928 -0.00004 -0.00027 -0.00454 -0.00481 3.13909 D14 -1.04469 0.00000 -0.00032 -0.00403 -0.00435 -1.04904 D15 1.04969 -0.00002 -0.00028 -0.00430 -0.00458 1.04512 D16 -1.04488 -0.00003 -0.00028 -0.00435 -0.00463 -1.04951 D17 1.04971 0.00001 -0.00033 -0.00384 -0.00417 1.04553 D18 -3.13909 -0.00001 -0.00029 -0.00411 -0.00440 3.13969 D19 3.13862 0.00002 0.00046 0.00153 0.00200 3.14061 D20 1.04407 0.00001 0.00049 0.00121 0.00170 1.04577 D21 -1.05022 0.00000 0.00046 0.00127 0.00173 -1.04849 D22 -1.05003 -0.00001 0.00047 0.00112 0.00159 -1.04844 D23 3.13861 -0.00001 0.00050 0.00080 0.00129 3.13990 D24 1.04432 -0.00002 0.00046 0.00086 0.00132 1.04564 D25 1.04409 0.00002 0.00048 0.00152 0.00200 1.04609 D26 -1.05045 0.00002 0.00051 0.00120 0.00171 -1.04875 D27 3.13845 0.00000 0.00047 0.00126 0.00173 3.14018 D28 -3.13882 -0.00001 -0.00060 -0.00143 -0.00204 -3.14086 D29 -1.04451 -0.00002 -0.00060 -0.00151 -0.00211 -1.04663 D30 1.04988 -0.00002 -0.00058 -0.00152 -0.00210 1.04779 D31 -1.04444 0.00000 -0.00061 -0.00132 -0.00193 -1.04637 D32 1.04987 -0.00001 -0.00061 -0.00140 -0.00200 1.04786 D33 -3.13892 -0.00001 -0.00058 -0.00140 -0.00199 -3.14091 D34 1.04969 0.00001 -0.00060 -0.00115 -0.00175 1.04794 D35 -3.13919 0.00000 -0.00060 -0.00123 -0.00183 -3.14101 D36 -1.04479 0.00000 -0.00057 -0.00124 -0.00181 -1.04660 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.014813 0.001800 NO RMS Displacement 0.003381 0.001200 NO Predicted change in Energy=-5.474564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955498 -1.105809 -0.000493 2 1 0 1.603132 -0.073827 -0.007039 3 1 0 1.604047 -1.627131 -0.891502 4 1 0 1.602636 -1.616603 0.896003 5 6 0 3.988248 -2.542652 -0.000578 6 1 0 3.617895 -3.046864 -0.893827 7 1 0 5.078692 -2.530234 -0.002638 8 1 0 3.621085 -3.047373 0.893720 9 6 0 3.987857 -0.387303 1.245058 10 1 0 5.078305 -0.394153 1.235458 11 1 0 3.619863 0.639206 1.234258 12 1 0 3.617839 -0.908583 2.128550 13 6 0 3.987890 -0.386372 -1.243843 14 1 0 5.078323 -0.392686 -1.233669 15 1 0 3.618342 -0.907658 -2.127518 16 1 0 3.618807 0.639669 -1.232157 17 7 0 3.479833 -1.105600 0.000218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090501 0.000000 3 H 1.090501 1.787465 0.000000 4 H 1.090471 1.787637 1.787537 0.000000 5 C 2.489296 3.432772 2.704874 2.711563 0.000000 6 H 2.707268 3.699272 2.463986 3.051296 1.090544 7 H 3.432686 4.255992 3.698490 3.704759 1.090516 8 H 2.709883 3.704791 3.045086 2.474115 1.090559 9 C 2.489605 2.711628 3.432873 2.705975 2.489406 10 H 3.433068 3.704489 4.256133 3.699986 2.707778 11 H 2.709207 2.473144 3.703871 3.045045 3.432893 12 H 2.708339 3.052311 3.700323 2.466072 2.709349 13 C 2.488800 2.704522 2.710412 3.432469 2.489027 14 H 3.432391 3.699087 3.702909 4.256041 2.707607 15 H 2.707130 3.041838 2.470377 3.702345 2.708119 16 H 2.707450 2.464332 3.051833 3.699294 3.432265 17 N 1.524336 2.141639 2.141433 2.141828 1.524338 6 7 8 9 10 6 H 0.000000 7 H 1.787471 0.000000 8 H 1.787550 1.787598 0.000000 9 C 3.432924 2.709026 2.708123 0.000000 10 H 3.701828 2.468953 3.046285 1.090512 0.000000 11 H 4.256274 3.701816 3.702274 1.090530 1.787424 12 H 3.702298 3.050542 2.469664 1.090507 1.787516 13 C 2.708805 2.706766 3.432877 2.488901 2.708505 14 H 3.048443 2.466688 3.700904 2.707995 2.469128 15 H 2.469452 3.046389 3.702197 3.432431 3.701998 16 H 3.702025 3.700171 4.256011 2.706929 3.047630 17 N 2.141701 2.141480 2.142143 1.524357 2.141749 11 12 13 14 15 11 H 0.000000 12 H 1.787572 0.000000 13 C 2.707072 3.432590 0.000000 14 H 3.046732 3.701849 1.090500 0.000000 15 H 3.700585 4.256068 1.090498 1.787654 0.000000 16 H 2.466416 3.700194 1.090467 1.787721 1.787706 17 N 2.141684 2.141882 1.524171 2.141470 2.141408 16 17 16 H 0.000000 17 N 2.141034 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 -1.003195 0.875728 0.741913 2 1 0 -0.718724 1.920966 0.616429 3 1 0 -1.995882 0.705075 0.324012 4 1 0 -0.990736 0.608270 1.799003 5 6 0 -0.389973 -1.465148 0.158090 6 1 0 -1.387729 -1.610840 -0.257294 7 1 0 0.332437 -2.081462 -0.378105 8 1 0 -0.385092 -1.719301 1.218610 9 6 0 1.393057 0.220414 0.578593 10 1 0 2.101542 -0.411183 0.041611 11 1 0 1.662108 1.270417 0.458749 12 1 0 1.381667 -0.044973 1.636253 13 6 0 0.000087 0.369041 -1.478631 14 1 0 0.719903 -0.263285 -1.999417 15 1 0 -1.000380 0.208380 -1.881670 16 1 0 0.280774 1.417951 -1.579229 17 7 0 0.000037 -0.000033 0.000180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5402063 4.5396994 4.5383531 Standard basis: 6-31G (6D, 7F) There are 69 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. 69 basis functions, 158 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.5602187098 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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. Keep R1 ints in memory in canonical form, NReq=3980788. SCF Done: E(RB3LYP) = -214.108279261 A.U. after 10 cycles Convg = 0.7639D-08 -V/T = 2.0062 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 0.000164300 0.000018251 -0.000001266 2 1 -0.000009103 -0.000010811 0.000085821 3 1 -0.000012287 0.000053094 -0.000031641 4 1 0.000006649 -0.000062220 -0.000013902 5 6 -0.000015632 0.000121530 0.000034883 6 1 0.000008340 -0.000001796 -0.000001524 7 1 0.000003510 -0.000018651 0.000037223 8 1 -0.000013294 0.000043458 -0.000023266 9 6 -0.000078710 0.000018457 -0.000100766 10 1 -0.000010113 -0.000014178 -0.000022248 11 1 -0.000011376 -0.000040557 0.000023295 12 1 -0.000000052 -0.000042697 -0.000031210 13 6 -0.000054723 -0.000113889 0.000054984 14 1 -0.000013806 0.000023152 -0.000026208 15 1 0.000010928 0.000056164 0.000002428 16 1 0.000045831 0.000048948 -0.000079562 17 7 -0.000020462 -0.000078254 0.000092958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164300 RMS 0.000051626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000177544 RMS 0.000044722 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= -4.30D-06 DEPred=-5.47D-06 R= 7.85D-01 SS= 1.41D+00 RLast= 2.69D-02 DXNew= 8.4853D-01 8.0773D-02 Trust test= 7.85D-01 RLast= 2.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00220 0.00230 0.00230 0.00415 0.04735 Eigenvalues --- 0.04736 0.04810 0.05810 0.05827 0.05830 Eigenvalues --- 0.05831 0.05832 0.05833 0.05835 0.05917 Eigenvalues --- 0.14359 0.14420 0.15681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16201 0.16698 0.25701 Eigenvalues --- 0.28519 0.28520 0.29995 0.37143 0.37220 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37237 0.37393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.44960170D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56405 0.35253 0.08342 Iteration 1 RMS(Cart)= 0.00334278 RMS(Int)= 0.00001115 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06075 -0.00001 0.00023 -0.00044 -0.00021 2.06054 R2 2.06075 0.00000 0.00021 -0.00039 -0.00017 2.06057 R3 2.06069 0.00002 0.00025 -0.00043 -0.00018 2.06051 R4 2.88058 -0.00015 0.00025 -0.00117 -0.00092 2.87966 R5 2.06083 0.00000 0.00019 -0.00035 -0.00017 2.06066 R6 2.06078 0.00000 0.00022 -0.00040 -0.00018 2.06059 R7 2.06086 -0.00003 0.00018 -0.00039 -0.00021 2.06065 R8 2.88058 -0.00014 0.00030 -0.00127 -0.00096 2.87962 R9 2.06077 -0.00001 0.00025 -0.00047 -0.00023 2.06054 R10 2.06080 -0.00003 0.00021 -0.00045 -0.00023 2.06057 R11 2.06076 -0.00001 0.00025 -0.00048 -0.00023 2.06053 R12 2.88062 -0.00018 0.00030 -0.00133 -0.00103 2.87959 R13 2.06075 -0.00001 0.00024 -0.00047 -0.00023 2.06052 R14 2.06074 -0.00003 0.00024 -0.00049 -0.00025 2.06049 R15 2.06068 0.00002 0.00026 -0.00045 -0.00018 2.06050 R16 2.88027 0.00004 0.00043 -0.00110 -0.00067 2.87960 A1 1.92129 -0.00001 0.00054 -0.00057 -0.00002 1.92127 A2 1.92160 -0.00001 0.00036 -0.00037 -0.00001 1.92160 A3 1.89969 0.00002 -0.00041 0.00038 -0.00002 1.89967 A4 1.92144 0.00000 0.00051 -0.00055 -0.00003 1.92141 A5 1.89941 0.00002 -0.00041 0.00050 0.00008 1.89949 A6 1.89998 -0.00003 -0.00064 0.00065 0.00001 1.89998 A7 1.92122 0.00000 0.00049 -0.00038 0.00012 1.92134 A8 1.92129 0.00002 0.00054 -0.00058 -0.00004 1.92126 A9 1.89973 0.00002 -0.00048 0.00058 0.00011 1.89984 A10 1.92141 0.00000 0.00044 -0.00048 -0.00005 1.92136 A11 1.89946 0.00004 -0.00033 0.00039 0.00006 1.89951 A12 1.90032 -0.00008 -0.00071 0.00051 -0.00020 1.90011 A13 1.92117 0.00002 0.00056 -0.00047 0.00009 1.92126 A14 1.92135 0.00003 0.00049 -0.00048 0.00001 1.92136 A15 1.89980 -0.00003 -0.00036 0.00012 -0.00024 1.89956 A16 1.92142 0.00002 0.00042 -0.00031 0.00011 1.92153 A17 1.89970 0.00003 -0.00048 0.00061 0.00013 1.89983 A18 1.89999 -0.00006 -0.00067 0.00056 -0.00011 1.89988 A19 1.92160 -0.00003 0.00036 -0.00043 -0.00007 1.92153 A20 1.92175 -0.00007 0.00036 -0.00053 -0.00016 1.92158 A21 1.89966 0.00002 -0.00036 0.00031 -0.00005 1.89961 A22 1.92172 -0.00008 0.00026 -0.00034 -0.00008 1.92164 A23 1.89957 0.00002 -0.00047 0.00053 0.00006 1.89964 A24 1.89910 0.00014 -0.00018 0.00050 0.00032 1.89941 A25 1.91071 0.00001 -0.00001 -0.00003 -0.00005 1.91066 A26 1.91104 -0.00003 -0.00016 0.00001 -0.00015 1.91089 A27 1.91030 0.00001 0.00010 0.00001 0.00011 1.91041 A28 1.91081 -0.00003 -0.00006 -0.00018 -0.00023 1.91058 A29 1.91055 0.00000 -0.00001 0.00016 0.00015 1.91070 A30 1.91039 0.00004 0.00014 0.00003 0.00017 1.91056 D1 -3.13469 -0.00007 -0.00327 -0.00548 -0.00875 3.13974 D2 1.05359 -0.00003 -0.00310 -0.00525 -0.00835 1.04524 D3 -1.04056 -0.00006 -0.00323 -0.00530 -0.00853 -1.04909 D4 -1.04065 -0.00006 -0.00309 -0.00565 -0.00874 -1.04940 D5 -3.13556 -0.00001 -0.00292 -0.00542 -0.00834 3.13929 D6 1.05348 -0.00004 -0.00306 -0.00547 -0.00853 1.04496 D7 1.05374 -0.00006 -0.00309 -0.00564 -0.00873 1.04501 D8 -1.04116 -0.00001 -0.00292 -0.00541 -0.00833 -1.04949 D9 -3.13531 -0.00005 -0.00306 -0.00546 -0.00851 3.13936 D10 1.04509 0.00002 0.00179 -0.00047 0.00132 1.04640 D11 3.14013 -0.00003 0.00155 -0.00059 0.00097 3.14110 D12 -1.04889 0.00000 0.00168 -0.00056 0.00112 -1.04777 D13 3.13909 0.00005 0.00191 -0.00035 0.00156 3.14065 D14 -1.04904 0.00000 0.00168 -0.00047 0.00121 -1.04784 D15 1.04512 0.00003 0.00181 -0.00044 0.00136 1.04648 D16 -1.04951 0.00003 0.00183 -0.00041 0.00142 -1.04810 D17 1.04553 -0.00002 0.00159 -0.00053 0.00107 1.04660 D18 3.13969 0.00001 0.00172 -0.00050 0.00122 3.14091 D19 3.14061 -0.00001 -0.00055 0.00369 0.00313 -3.13944 D20 1.04577 0.00001 -0.00041 0.00383 0.00342 1.04920 D21 -1.04849 0.00000 -0.00044 0.00372 0.00328 -1.04520 D22 -1.04844 0.00000 -0.00037 0.00355 0.00318 -1.04526 D23 3.13990 0.00003 -0.00022 0.00369 0.00347 -3.13982 D24 1.04564 0.00002 -0.00026 0.00359 0.00333 1.04897 D25 1.04609 0.00001 -0.00054 0.00387 0.00333 1.04942 D26 -1.04875 0.00003 -0.00040 0.00401 0.00362 -1.04513 D27 3.14018 0.00002 -0.00043 0.00391 0.00347 -3.13953 D28 -3.14086 0.00000 0.00048 0.00043 0.00090 -3.13995 D29 -1.04663 0.00002 0.00051 0.00049 0.00100 -1.04563 D30 1.04779 0.00001 0.00052 0.00039 0.00091 1.04870 D31 -1.04637 -0.00001 0.00042 0.00040 0.00082 -1.04555 D32 1.04786 0.00001 0.00046 0.00046 0.00092 1.04878 D33 -3.14091 0.00000 0.00047 0.00036 0.00083 -3.14008 D34 1.04794 0.00000 0.00035 0.00059 0.00094 1.04889 D35 -3.14101 0.00002 0.00039 0.00065 0.00104 -3.13997 D36 -1.04660 0.00001 0.00040 0.00055 0.00095 -1.04565 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.015180 0.001800 NO RMS Displacement 0.003343 0.001200 NO Predicted change in Energy=-2.640828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.956001 -1.105610 -0.000515 2 1 0 1.603779 -0.073674 0.000994 3 1 0 1.604398 -1.619901 -0.895429 4 1 0 1.603175 -1.623273 0.891927 5 6 0 3.987903 -2.542171 0.000671 6 1 0 3.618620 -3.046863 -0.892644 7 1 0 5.078253 -2.529963 0.000141 8 1 0 3.619465 -3.046166 0.894720 9 6 0 3.987619 -0.386794 1.244131 10 1 0 5.077944 -0.390993 1.232767 11 1 0 3.617072 0.638677 1.234495 12 1 0 3.620322 -0.909574 2.127723 13 6 0 3.987933 -0.387474 -1.244187 14 1 0 5.078245 -0.394765 -1.234388 15 1 0 3.617730 -0.908775 -2.127417 16 1 0 3.619983 0.638878 -1.233097 17 7 0 3.479850 -1.105531 0.000107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090392 0.000000 3 H 1.090409 1.787286 0.000000 4 H 1.090373 1.787462 1.787360 0.000000 5 C 2.488440 3.431840 2.708260 2.706592 0.000000 6 H 2.707150 3.701085 2.468465 3.045213 1.090456 7 H 3.431798 4.255035 3.701071 3.700478 1.090418 8 H 2.708194 3.701006 3.049485 2.467804 1.090450 9 C 2.488637 2.706682 3.431911 2.708967 2.488342 10 H 3.431937 3.699700 4.254992 3.702527 2.708103 11 H 2.706833 2.466236 3.699812 3.047876 3.431855 12 H 2.708836 3.047647 3.702426 2.470919 2.706445 13 C 2.488210 2.707977 2.705874 3.431801 2.488452 14 H 3.431640 3.701511 3.699117 4.255181 2.706579 15 H 2.706252 3.046888 2.465158 3.699375 2.708093 16 H 2.707644 2.468965 3.046094 3.701428 3.431708 17 N 1.523849 2.141115 2.141000 2.141334 1.523829 6 7 8 9 10 6 H 0.000000 7 H 1.787394 0.000000 8 H 1.787365 1.787400 0.000000 9 C 3.431900 2.707428 2.707376 0.000000 10 H 3.701438 2.468716 3.048177 1.090393 0.000000 11 H 4.255341 3.701210 3.700475 1.090407 1.787280 12 H 3.700085 3.045953 2.466844 1.090386 1.787327 13 C 2.707827 2.706918 3.432104 2.488318 2.706185 14 H 3.046460 2.466400 3.700144 2.707875 2.467158 15 H 2.469025 3.047602 3.701588 3.431707 3.700156 16 H 3.701431 3.699861 4.255250 2.706255 3.044137 17 N 2.141269 2.141004 2.141469 1.523814 2.141010 11 12 13 14 15 11 H 0.000000 12 H 1.787442 0.000000 13 C 2.708207 3.431837 0.000000 14 H 3.049330 3.700589 1.090380 0.000000 15 H 3.700953 4.255141 1.090367 1.787403 0.000000 16 H 2.467593 3.700380 1.090370 1.787442 1.787468 17 N 2.141215 2.141234 1.523818 2.141035 2.141046 16 17 16 H 0.000000 17 N 2.140885 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 -1.213322 -0.143716 0.910710 2 1 0 -1.583030 0.850254 1.164274 3 1 0 -1.984228 -0.706717 0.383715 4 1 0 -0.914377 -0.674303 1.815156 5 6 0 0.530411 -1.382074 -0.361375 6 1 0 -0.254450 -1.937155 -0.876131 7 1 0 1.396945 -1.267174 -1.013241 8 1 0 0.816695 -1.900496 0.554245 9 6 0 1.086462 0.788213 0.721450 10 1 0 1.947922 0.886562 0.060261 11 1 0 0.696057 1.773796 0.976787 12 1 0 1.369034 0.250990 1.627257 13 6 0 -0.403596 0.737607 -1.270759 14 1 0 0.470800 0.833301 -1.915122 15 1 0 -1.181696 0.166109 -1.777563 16 1 0 -0.779597 1.724728 -1.000346 17 7 0 0.000028 -0.000010 0.000079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5424801 4.5420757 4.5414066 Standard basis: 6-31G (6D, 7F) There are 69 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. 69 basis functions, 158 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.6137884007 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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. Keep R1 ints in memory in canonical form, NReq=3980788. SCF Done: E(RB3LYP) = -214.108264910 A.U. after 10 cycles Convg = 0.9050D-08 -V/T = 2.0062 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 -0.000006372 -0.000038737 -0.000040192 2 1 -0.000054180 0.000114752 0.000008376 3 1 -0.000057747 -0.000024490 -0.000057452 4 1 -0.000027567 -0.000036906 0.000108911 5 6 0.000054152 -0.000106282 -0.000002553 6 1 0.000002534 -0.000034172 -0.000047504 7 1 0.000076018 0.000017475 -0.000031151 8 1 -0.000064085 0.000015673 0.000030094 9 6 0.000040376 0.000048625 0.000013923 10 1 0.000068677 -0.000001413 0.000009682 11 1 -0.000043041 0.000040640 0.000017986 12 1 -0.000029449 -0.000040280 0.000056785 13 6 0.000014967 -0.000021251 0.000013180 14 1 0.000081239 -0.000002675 0.000005016 15 1 -0.000033386 -0.000017853 -0.000093082 16 1 -0.000045813 0.000110617 -0.000063027 17 7 0.000023677 -0.000023725 0.000071008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114752 RMS 0.000050705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000150724 RMS 0.000049000 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= 1.44D-05 DEPred=-2.64D-06 R=-5.43D+00 Trust test=-5.43D+00 RLast= 2.80D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00210 0.00230 0.00236 0.00502 0.04734 Eigenvalues --- 0.04734 0.04818 0.05813 0.05829 0.05831 Eigenvalues --- 0.05831 0.05832 0.05833 0.05879 0.05913 Eigenvalues --- 0.14326 0.14408 0.14508 0.15673 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16072 0.16596 0.28396 Eigenvalues --- 0.28519 0.28850 0.32709 0.37074 0.37219 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37268 0.42846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.23400560D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73925 0.06545 0.17792 0.01737 Iteration 1 RMS(Cart)= 0.00100825 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06054 0.00013 0.00016 0.00011 0.00027 2.06081 R2 2.06057 0.00008 0.00015 0.00002 0.00017 2.06075 R3 2.06051 0.00011 0.00017 0.00007 0.00024 2.06075 R4 2.87966 0.00015 0.00049 -0.00010 0.00039 2.88005 R5 2.06066 0.00005 0.00013 -0.00001 0.00012 2.06079 R6 2.06059 0.00007 0.00015 0.00001 0.00016 2.06076 R7 2.06065 0.00004 0.00014 -0.00004 0.00010 2.06075 R8 2.87962 0.00012 0.00053 -0.00019 0.00034 2.87995 R9 2.06054 0.00007 0.00018 -0.00003 0.00015 2.06070 R10 2.06057 0.00005 0.00016 -0.00004 0.00012 2.06070 R11 2.06053 0.00008 0.00018 -0.00001 0.00017 2.06070 R12 2.87959 0.00011 0.00054 -0.00023 0.00032 2.87991 R13 2.06052 0.00008 0.00017 0.00001 0.00019 2.06071 R14 2.06049 0.00009 0.00018 0.00003 0.00021 2.06070 R15 2.06050 0.00012 0.00017 0.00007 0.00025 2.06075 R16 2.87960 0.00015 0.00051 -0.00012 0.00038 2.87998 A1 1.92127 -0.00003 0.00012 -0.00019 -0.00007 1.92120 A2 1.92160 -0.00001 0.00003 -0.00017 -0.00014 1.92146 A3 1.89967 0.00001 -0.00003 0.00001 -0.00002 1.89965 A4 1.92141 0.00000 0.00010 -0.00003 0.00008 1.92149 A5 1.89949 0.00005 -0.00008 0.00036 0.00028 1.89978 A6 1.89998 -0.00002 -0.00016 0.00003 -0.00013 1.89986 A7 1.92134 -0.00001 0.00005 -0.00012 -0.00006 1.92128 A8 1.92126 0.00001 0.00011 -0.00009 0.00003 1.92128 A9 1.89984 0.00003 -0.00010 0.00020 0.00011 1.89994 A10 1.92136 0.00005 0.00007 0.00026 0.00033 1.92169 A11 1.89951 -0.00001 -0.00003 -0.00002 -0.00005 1.89946 A12 1.90011 -0.00008 -0.00012 -0.00024 -0.00036 1.89976 A13 1.92126 0.00001 0.00009 0.00005 0.00014 1.92140 A14 1.92136 0.00000 0.00008 -0.00009 -0.00001 1.92135 A15 1.89956 0.00002 0.00004 0.00010 0.00014 1.89971 A16 1.92153 -0.00001 0.00002 -0.00015 -0.00012 1.92140 A17 1.89983 0.00000 -0.00011 0.00011 0.00000 1.89983 A18 1.89988 -0.00002 -0.00014 -0.00002 -0.00016 1.89972 A19 1.92153 -0.00001 0.00005 -0.00010 -0.00005 1.92148 A20 1.92158 -0.00001 0.00007 -0.00004 0.00003 1.92162 A21 1.89961 -0.00003 -0.00001 -0.00012 -0.00013 1.89948 A22 1.92164 -0.00006 0.00000 -0.00027 -0.00026 1.92138 A23 1.89964 0.00003 -0.00009 0.00016 0.00007 1.89971 A24 1.89941 0.00008 -0.00003 0.00037 0.00034 1.89975 A25 1.91066 0.00003 0.00001 0.00011 0.00012 1.91078 A26 1.91089 -0.00004 -0.00003 -0.00017 -0.00020 1.91070 A27 1.91041 0.00001 0.00002 0.00005 0.00006 1.91047 A28 1.91058 0.00000 0.00004 -0.00004 0.00000 1.91057 A29 1.91070 -0.00003 -0.00005 -0.00008 -0.00013 1.91057 A30 1.91056 0.00003 0.00001 0.00014 0.00015 1.91071 D1 3.13974 0.00000 0.00081 0.00029 0.00110 3.14084 D2 1.04524 0.00000 0.00078 0.00038 0.00115 1.04639 D3 -1.04909 -0.00002 0.00077 0.00029 0.00105 -1.04804 D4 -1.04940 0.00000 0.00089 0.00028 0.00117 -1.04822 D5 3.13929 0.00001 0.00086 0.00037 0.00123 3.14051 D6 1.04496 -0.00001 0.00085 0.00028 0.00113 1.04608 D7 1.04501 0.00002 0.00088 0.00048 0.00136 1.04637 D8 -1.04949 0.00002 0.00085 0.00056 0.00141 -1.04808 D9 3.13936 0.00000 0.00084 0.00047 0.00131 3.14067 D10 1.04640 0.00001 0.00050 0.00096 0.00146 1.04786 D11 3.14110 -0.00001 0.00050 0.00079 0.00129 -3.14080 D12 -1.04777 0.00001 0.00051 0.00088 0.00139 -1.04638 D13 3.14065 0.00001 0.00049 0.00092 0.00142 -3.14111 D14 -1.04784 -0.00001 0.00049 0.00076 0.00125 -1.04659 D15 1.04648 0.00000 0.00050 0.00085 0.00135 1.04783 D16 -1.04810 0.00002 0.00050 0.00108 0.00158 -1.04652 D17 1.04660 0.00000 0.00049 0.00091 0.00140 1.04800 D18 3.14091 0.00002 0.00050 0.00101 0.00150 -3.14077 D19 -3.13944 0.00000 -0.00114 0.00219 0.00105 -3.13839 D20 1.04920 -0.00001 -0.00116 0.00218 0.00103 1.05022 D21 -1.04520 0.00000 -0.00113 0.00223 0.00110 -1.04411 D22 -1.04526 0.00002 -0.00107 0.00238 0.00131 -1.04396 D23 -3.13982 0.00001 -0.00109 0.00237 0.00129 -3.13853 D24 1.04897 0.00003 -0.00106 0.00241 0.00136 1.05033 D25 1.04942 0.00000 -0.00119 0.00225 0.00106 1.05049 D26 -1.04513 -0.00001 -0.00120 0.00225 0.00104 -1.04409 D27 -3.13953 0.00001 -0.00118 0.00229 0.00111 -3.13842 D28 -3.13995 -0.00001 0.00008 -0.00159 -0.00151 -3.14146 D29 -1.04563 0.00001 0.00007 -0.00147 -0.00140 -1.04703 D30 1.04870 0.00001 0.00009 -0.00149 -0.00140 1.04730 D31 -1.04555 -0.00002 0.00008 -0.00168 -0.00160 -1.04715 D32 1.04878 0.00000 0.00007 -0.00156 -0.00149 1.04728 D33 -3.14008 0.00000 0.00009 -0.00158 -0.00149 -3.14157 D34 1.04889 -0.00002 0.00001 -0.00169 -0.00168 1.04721 D35 -3.13997 -0.00001 0.00000 -0.00157 -0.00157 -3.14154 D36 -1.04565 0.00000 0.00002 -0.00159 -0.00156 -1.04721 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002691 0.001800 NO RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-3.191021D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955837 -1.105318 -0.000243 2 1 0 1.603794 -0.073168 0.000279 3 1 0 1.603628 -1.620513 -0.894509 4 1 0 1.603177 -1.621849 0.893075 5 6 0 3.987889 -2.542393 0.000424 6 1 0 3.619650 -3.046681 -0.893628 7 1 0 5.078326 -2.530218 0.001139 8 1 0 3.618064 -3.046594 0.893848 9 6 0 3.987828 -0.386940 1.244309 10 1 0 5.078232 -0.390231 1.232506 11 1 0 3.616260 0.638239 1.235489 12 1 0 3.621294 -0.910585 2.127816 13 6 0 3.988027 -0.387474 -1.244444 14 1 0 5.078437 -0.393739 -1.233907 15 1 0 3.618920 -0.909620 -2.127768 16 1 0 3.619034 0.638653 -1.234455 17 7 0 3.479893 -1.105544 0.000070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090536 0.000000 3 H 1.090500 1.787435 0.000000 4 H 1.090500 1.787595 1.787585 0.000000 5 C 2.488860 3.432343 2.708407 2.707597 0.000000 6 H 2.708376 3.701962 2.469473 3.047723 1.090521 7 H 3.432242 4.255522 3.701794 3.700993 1.090505 8 H 2.707573 3.700948 3.047931 2.467726 1.090503 9 C 2.488768 2.707338 3.432296 2.708307 2.488620 10 H 3.432255 3.700085 4.255662 3.702445 2.708999 11 H 2.706295 2.466144 3.699938 3.045940 3.432188 12 H 2.709299 3.049260 3.702624 2.470481 2.706102 13 C 2.488601 2.707894 2.707065 3.432227 2.488649 14 H 3.432041 3.701233 3.700603 4.255554 2.707320 15 H 2.707492 3.047781 2.467327 3.700809 2.707635 16 H 2.707572 2.468289 3.046516 3.701342 3.432206 17 N 1.524056 2.141389 2.141456 2.141516 1.524007 6 7 8 9 10 6 H 0.000000 7 H 1.787478 0.000000 8 H 1.787477 1.787719 0.000000 9 C 3.432281 2.707084 2.708008 0.000000 10 H 3.701977 2.468970 3.050089 1.090473 0.000000 11 H 4.255795 3.701402 3.700637 1.090473 1.787490 12 H 3.700275 3.044489 2.466824 1.090475 1.787461 13 C 2.707426 2.707689 3.432213 2.488753 2.706259 14 H 3.046629 2.467768 3.701037 2.707588 2.466416 15 H 2.467819 3.047696 3.700923 3.432229 3.700108 16 H 3.701061 3.701077 4.255670 2.707789 3.045285 17 N 2.141551 2.141188 2.141403 1.523982 2.141322 11 12 13 14 15 11 H 0.000000 12 H 1.787492 0.000000 13 C 2.709311 3.432241 0.000000 14 H 3.049731 3.700214 1.090478 0.000000 15 H 3.702348 4.255585 1.090476 1.787543 0.000000 16 H 2.469947 3.702028 1.090501 1.787649 1.787500 17 N 2.141410 2.141333 1.524021 2.141193 2.141357 16 17 16 H 0.000000 17 N 2.141410 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 -1.218935 0.433231 0.805771 2 1 0 -1.879475 1.013558 0.160653 3 1 0 -1.735942 -0.455945 1.168067 4 1 0 -0.886920 1.042440 1.647091 5 6 0 0.934403 -0.812017 0.888901 6 1 0 0.400671 -1.691385 1.250947 7 1 0 1.802251 -1.115811 0.302598 8 1 0 1.248213 -0.192107 1.729396 9 6 0 0.733015 1.232942 -0.514956 10 1 0 1.600575 0.911472 -1.092128 11 1 0 0.054988 1.807747 -1.146628 12 1 0 1.051891 1.834562 0.336812 13 6 0 -0.448495 -0.854165 -1.179719 14 1 0 0.430771 -1.158288 -1.748528 15 1 0 -0.971265 -1.732593 -0.799961 16 1 0 -1.115880 -0.263881 -1.808490 17 7 0 0.000028 0.000041 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5412669 4.5408827 4.5405299 Standard basis: 6-31G (6D, 7F) There are 69 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. 69 basis functions, 158 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.5894329874 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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. Keep R1 ints in memory in canonical form, NReq=3980788. SCF Done: E(RB3LYP) = -214.108280215 A.U. after 11 cycles Convg = 0.2067D-08 -V/T = 2.0062 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 -0.000050210 0.000020440 0.000084405 2 1 -0.000013765 -0.000027827 -0.000015442 3 1 0.000035230 -0.000035532 -0.000015813 4 1 -0.000013812 0.000021599 -0.000048598 5 6 -0.000043956 0.000007925 -0.000056623 6 1 0.000013899 0.000047713 -0.000012489 7 1 0.000010281 -0.000046189 0.000038996 8 1 0.000031852 -0.000009980 0.000010938 9 6 0.000031556 -0.000024765 -0.000024613 10 1 0.000010468 -0.000021319 0.000048408 11 1 0.000026568 0.000042062 -0.000013440 12 1 -0.000037629 0.000015356 0.000060736 13 6 -0.000021960 0.000077833 0.000003209 14 1 0.000029426 -0.000000389 -0.000016746 15 1 0.000031353 -0.000023593 -0.000015003 16 1 0.000010080 0.000006902 0.000023479 17 7 -0.000049381 -0.000050237 -0.000051406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084405 RMS 0.000034512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073707 RMS 0.000027061 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= -1.53D-05 DEPred=-3.19D-07 R= 4.80D+01 SS= 1.41D+00 RLast= 8.11D-03 DXNew= 4.2426D-01 2.4334D-02 Trust test= 4.80D+01 RLast= 8.11D-03 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00157 0.00229 0.00422 0.00664 0.04733 Eigenvalues --- 0.04741 0.04846 0.05759 0.05816 0.05830 Eigenvalues --- 0.05831 0.05831 0.05832 0.05901 0.06291 Eigenvalues --- 0.14210 0.14661 0.15092 0.15470 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16054 0.16499 0.22405 0.26730 Eigenvalues --- 0.28354 0.28826 0.30391 0.35485 0.37010 Eigenvalues --- 0.37224 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37276 0.44176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53158542D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.26266 0.41441 0.12438 0.18309 0.01545 Iteration 1 RMS(Cart)= 0.00114288 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06081 -0.00002 -0.00002 0.00008 0.00006 2.06088 R2 2.06075 0.00001 0.00003 0.00003 0.00007 2.06081 R3 2.06075 -0.00004 0.00000 0.00004 0.00004 2.06079 R4 2.88005 0.00004 0.00028 -0.00015 0.00013 2.88018 R5 2.06079 -0.00002 0.00006 -0.00003 0.00002 2.06081 R6 2.06076 0.00001 0.00005 0.00002 0.00006 2.06082 R7 2.06075 0.00000 0.00008 -0.00005 0.00003 2.06079 R8 2.87995 0.00000 0.00036 -0.00029 0.00007 2.88003 R9 2.06070 0.00002 0.00008 -0.00002 0.00006 2.06076 R10 2.06070 0.00003 0.00009 -0.00002 0.00006 2.06076 R11 2.06070 0.00005 0.00007 0.00002 0.00009 2.06079 R12 2.87991 0.00007 0.00039 -0.00026 0.00014 2.88005 R13 2.06071 0.00002 0.00005 0.00002 0.00008 2.06078 R14 2.06070 0.00002 0.00004 0.00003 0.00008 2.06078 R15 2.06075 0.00000 0.00000 0.00008 0.00008 2.06083 R16 2.87998 0.00005 0.00028 -0.00012 0.00016 2.88015 A1 1.92120 0.00001 0.00016 -0.00014 0.00002 1.92122 A2 1.92146 -0.00002 0.00012 -0.00015 -0.00003 1.92142 A3 1.89965 0.00005 0.00000 0.00010 0.00010 1.89975 A4 1.92149 0.00000 0.00004 -0.00006 -0.00002 1.92146 A5 1.89978 -0.00007 -0.00028 0.00020 -0.00008 1.89970 A6 1.89986 0.00004 -0.00005 0.00006 0.00001 1.89987 A7 1.92128 0.00000 0.00008 -0.00008 -0.00001 1.92127 A8 1.92128 0.00003 0.00008 0.00001 0.00009 1.92138 A9 1.89994 -0.00006 -0.00017 0.00009 -0.00008 1.89987 A10 1.92169 -0.00005 -0.00018 0.00015 -0.00003 1.92166 A11 1.89946 0.00006 0.00002 0.00008 0.00010 1.89956 A12 1.89976 0.00003 0.00017 -0.00026 -0.00008 1.89967 A13 1.92140 -0.00002 -0.00004 0.00003 0.00000 1.92140 A14 1.92135 -0.00003 0.00008 -0.00011 -0.00003 1.92132 A15 1.89971 0.00003 -0.00003 0.00010 0.00007 1.89978 A16 1.92140 -0.00002 0.00009 -0.00014 -0.00005 1.92136 A17 1.89983 -0.00001 -0.00010 0.00008 -0.00002 1.89981 A18 1.89972 0.00005 0.00000 0.00003 0.00003 1.89975 A19 1.92148 -0.00003 0.00007 -0.00017 -0.00009 1.92138 A20 1.92162 0.00000 0.00004 -0.00004 0.00000 1.92161 A21 1.89948 0.00003 0.00010 -0.00009 0.00001 1.89949 A22 1.92138 0.00002 0.00019 -0.00021 -0.00002 1.92136 A23 1.89971 0.00000 -0.00013 0.00014 0.00001 1.89972 A24 1.89975 -0.00002 -0.00028 0.00039 0.00010 1.89986 A25 1.91078 -0.00003 -0.00008 0.00003 -0.00005 1.91073 A26 1.91070 0.00002 0.00013 -0.00012 0.00001 1.91070 A27 1.91047 0.00001 -0.00004 0.00009 0.00005 1.91052 A28 1.91057 0.00002 0.00005 -0.00003 0.00003 1.91060 A29 1.91057 0.00001 0.00004 -0.00008 -0.00004 1.91053 A30 1.91071 -0.00003 -0.00011 0.00011 0.00000 1.91071 D1 3.14084 0.00002 0.00052 0.00020 0.00072 3.14156 D2 1.04639 0.00000 0.00042 0.00029 0.00071 1.04710 D3 -1.04804 0.00002 0.00049 0.00018 0.00067 -1.04736 D4 -1.04822 0.00002 0.00055 0.00021 0.00076 -1.04747 D5 3.14051 0.00001 0.00045 0.00030 0.00075 3.14126 D6 1.04608 0.00002 0.00053 0.00019 0.00071 1.04680 D7 1.04637 0.00000 0.00040 0.00029 0.00069 1.04706 D8 -1.04808 -0.00002 0.00030 0.00038 0.00068 -1.04740 D9 3.14067 0.00000 0.00038 0.00027 0.00065 3.14132 D10 1.04786 0.00000 -0.00064 0.00197 0.00134 1.04920 D11 -3.14080 0.00002 -0.00049 0.00182 0.00133 -3.13947 D12 -1.04638 0.00000 -0.00057 0.00189 0.00132 -1.04506 D13 -3.14111 0.00000 -0.00063 0.00197 0.00134 -3.13977 D14 -1.04659 0.00002 -0.00049 0.00182 0.00134 -1.04525 D15 1.04783 0.00000 -0.00056 0.00189 0.00133 1.04916 D16 -1.04652 -0.00001 -0.00074 0.00205 0.00132 -1.04520 D17 1.04800 0.00001 -0.00059 0.00190 0.00131 1.04931 D18 -3.14077 -0.00001 -0.00067 0.00197 0.00130 -3.13946 D19 -3.13839 -0.00003 -0.00212 -0.00071 -0.00283 -3.14122 D20 1.05022 -0.00001 -0.00214 -0.00066 -0.00280 1.04742 D21 -1.04411 -0.00002 -0.00215 -0.00061 -0.00277 -1.04687 D22 -1.04396 -0.00004 -0.00225 -0.00056 -0.00281 -1.04676 D23 -3.13853 -0.00002 -0.00226 -0.00051 -0.00277 -3.14130 D24 1.05033 -0.00003 -0.00228 -0.00046 -0.00274 1.04759 D25 1.05049 -0.00004 -0.00220 -0.00066 -0.00286 1.04763 D26 -1.04409 -0.00002 -0.00221 -0.00061 -0.00282 -1.04691 D27 -3.13842 -0.00002 -0.00223 -0.00056 -0.00279 -3.14120 D28 -3.14146 0.00002 0.00115 -0.00159 -0.00044 3.14128 D29 -1.04703 -0.00001 0.00106 -0.00155 -0.00049 -1.04752 D30 1.04730 0.00000 0.00108 -0.00156 -0.00048 1.04682 D31 -1.04715 0.00001 0.00122 -0.00177 -0.00055 -1.04769 D32 1.04728 -0.00002 0.00113 -0.00172 -0.00059 1.04669 D33 -3.14157 -0.00001 0.00115 -0.00174 -0.00059 3.14103 D34 1.04721 0.00002 0.00120 -0.00171 -0.00051 1.04670 D35 -3.14154 -0.00001 0.00111 -0.00167 -0.00056 3.14109 D36 -1.04721 0.00000 0.00113 -0.00168 -0.00055 -1.04776 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004469 0.001800 NO RMS Displacement 0.001143 0.001200 YES Predicted change in Energy=-2.856819D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955765 -1.105559 0.000120 2 1 0 1.603434 -0.073472 0.000116 3 1 0 1.603507 -1.621406 -0.893793 4 1 0 1.603383 -1.621657 0.893826 5 6 0 3.988076 -2.542352 0.000133 6 1 0 3.620776 -3.046109 -0.894620 7 1 0 5.078545 -2.530152 0.001983 8 1 0 3.617362 -3.047035 0.892938 9 6 0 3.988025 -0.386955 1.244346 10 1 0 5.078464 -0.392560 1.233814 11 1 0 3.618625 0.639031 1.234270 12 1 0 3.619378 -0.909071 2.127940 13 6 0 3.987721 -0.387240 -1.244538 14 1 0 5.078173 -0.392949 -1.233984 15 1 0 3.618975 -0.909703 -2.127878 16 1 0 3.618192 0.638743 -1.234754 17 7 0 3.479890 -1.105528 0.000081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090569 0.000000 3 H 1.090535 1.787505 0.000000 4 H 1.090523 1.787622 1.787620 0.000000 5 C 2.488908 3.432475 2.708028 2.707975 0.000000 6 H 2.708977 3.702269 2.469646 3.049177 1.090534 7 H 3.432378 4.255782 3.701908 3.701013 1.090538 8 H 2.706909 3.700691 3.046381 2.467350 1.090521 9 C 2.488889 2.707887 3.432409 2.708111 2.488734 10 H 3.432436 3.701306 4.255832 3.701684 2.707863 11 H 2.707734 2.468156 3.701207 3.047591 3.432315 12 H 2.708105 3.047932 3.701625 2.468815 2.707602 13 C 2.488775 2.707848 2.707520 3.432412 2.488717 14 H 3.432238 3.701200 3.701100 4.255757 2.707635 15 H 2.707951 3.047958 2.468116 3.701376 2.707436 16 H 2.707613 2.468078 3.046881 3.701313 3.432364 17 N 1.524125 2.141548 2.141484 2.141600 1.524046 6 7 8 9 10 6 H 0.000000 7 H 1.787512 0.000000 8 H 1.787561 1.787743 0.000000 9 C 3.432367 2.706657 2.708672 0.000000 10 H 3.700867 2.467126 3.049141 1.090505 0.000000 11 H 4.255871 3.700489 3.701837 1.090507 1.787543 12 H 3.701730 3.045779 2.469034 1.090524 1.787506 13 C 2.706784 2.708466 3.432271 2.488884 2.707763 14 H 3.046052 2.468856 3.701613 2.707504 2.467798 15 H 2.466812 3.048361 3.700476 3.432398 3.701151 16 H 3.700518 3.701897 4.255824 2.708278 3.047919 17 N 2.141540 2.141321 2.141388 1.524055 2.141462 11 12 13 14 15 11 H 0.000000 12 H 1.787531 0.000000 13 C 2.708127 3.432433 0.000000 14 H 3.047547 3.700946 1.090518 0.000000 15 H 3.701704 4.255818 1.090518 1.787551 0.000000 16 H 2.469024 3.701816 1.090544 1.787717 1.787555 17 N 2.141485 2.141457 1.524108 2.141306 2.141471 16 17 16 H 0.000000 17 N 2.141594 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 -1.222555 0.722765 0.553126 2 1 0 -1.707925 1.265860 -0.258542 3 1 0 -1.907833 -0.014631 0.972536 4 1 0 -0.899928 1.418132 1.328766 5 6 0 0.689954 -0.764367 1.123573 6 1 0 -0.010239 -1.490899 1.537270 7 1 0 1.563346 -1.275505 0.717127 8 1 0 0.995125 -0.056871 1.895296 9 6 0 0.968073 1.018210 -0.590739 10 1 0 1.837958 0.490675 -0.983434 11 1 0 0.464531 1.559102 -1.392666 12 1 0 1.273134 1.710991 0.194267 13 6 0 -0.435481 -0.976616 -1.085965 14 1 0 0.446324 -1.487295 -1.474369 15 1 0 -1.126724 -1.700130 -0.652443 16 1 0 -0.927928 -0.419747 -1.883887 17 7 0 0.000030 0.000053 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5407637 4.5405597 4.5401585 Standard basis: 6-31G (6D, 7F) There are 69 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. 69 basis functions, 158 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.5805908650 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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. Keep R1 ints in memory in canonical form, NReq=3980788. SCF Done: E(RB3LYP) = -214.108267054 A.U. after 10 cycles Convg = 0.2890D-08 -V/T = 2.0062 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 0.000022522 0.000066569 -0.000101729 2 1 0.000006248 -0.000024204 0.000014349 3 1 0.000002049 -0.000036194 0.000040612 4 1 0.000022907 0.000012714 0.000046799 5 6 -0.000020383 -0.000024582 0.000002477 6 1 -0.000034958 0.000015985 0.000014210 7 1 -0.000018263 -0.000023396 -0.000001718 8 1 0.000048684 0.000017165 0.000009994 9 6 0.000029910 -0.000004546 0.000059227 10 1 -0.000007475 -0.000008879 -0.000064599 11 1 -0.000024593 -0.000000401 0.000010295 12 1 -0.000012497 -0.000004104 -0.000035562 13 6 0.000047076 0.000009789 0.000012138 14 1 -0.000010501 0.000043227 -0.000065663 15 1 0.000028548 -0.000038008 -0.000035408 16 1 -0.000016938 -0.000033974 0.000051670 17 7 -0.000062337 0.000032839 0.000042908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101729 RMS 0.000034971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000115605 RMS 0.000029011 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= 1.32D-05 DEPred=-2.86D-07 R=-4.61D+01 Trust test=-4.61D+01 RLast= 9.67D-03 DXMaxT set to 1.26D-01 ITU= -1 1 -1 1 1 1 0 Eigenvalues --- 0.00110 0.00271 0.00455 0.00993 0.04719 Eigenvalues --- 0.04744 0.04886 0.05688 0.05817 0.05830 Eigenvalues --- 0.05831 0.05831 0.05854 0.06061 0.06284 Eigenvalues --- 0.13905 0.14271 0.14584 0.14880 0.15874 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16363 0.17563 0.20063 0.28092 Eigenvalues --- 0.28554 0.29422 0.34189 0.36165 0.37100 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37270 0.38504 0.52904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.56462509D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.38540 0.28404 0.06437 0.20073 0.06546 Iteration 1 RMS(Cart)= 0.00100099 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06088 -0.00003 -0.00003 0.00008 0.00004 2.06092 R2 2.06081 -0.00001 -0.00002 0.00006 0.00004 2.06085 R3 2.06079 0.00002 -0.00002 0.00008 0.00006 2.06085 R4 2.88018 -0.00005 0.00016 -0.00021 -0.00005 2.88013 R5 2.06081 -0.00001 0.00002 -0.00003 -0.00001 2.06080 R6 2.06082 -0.00002 -0.00001 0.00003 0.00003 2.06084 R7 2.06079 -0.00002 0.00003 -0.00006 -0.00003 2.06076 R8 2.88003 0.00001 0.00023 -0.00030 -0.00006 2.87997 R9 2.06076 -0.00001 0.00001 0.00000 0.00002 2.06077 R10 2.06076 0.00001 0.00002 0.00001 0.00003 2.06079 R11 2.06079 -0.00002 -0.00001 0.00006 0.00005 2.06084 R12 2.88005 -0.00004 0.00022 -0.00029 -0.00007 2.87998 R13 2.06078 -0.00001 -0.00001 0.00005 0.00005 2.06083 R14 2.06078 0.00003 -0.00001 0.00010 0.00008 2.06087 R15 2.06083 -0.00002 -0.00004 0.00010 0.00006 2.06089 R16 2.88015 0.00004 0.00010 0.00007 0.00017 2.88031 A1 1.92122 0.00002 0.00001 0.00010 0.00012 1.92134 A2 1.92142 0.00000 0.00004 -0.00015 -0.00011 1.92131 A3 1.89975 0.00001 -0.00002 0.00016 0.00014 1.89988 A4 1.92146 0.00001 -0.00001 0.00000 -0.00001 1.92145 A5 1.89970 0.00001 -0.00005 0.00010 0.00005 1.89975 A6 1.89987 -0.00005 0.00002 -0.00020 -0.00018 1.89969 A7 1.92127 0.00001 -0.00002 0.00008 0.00006 1.92133 A8 1.92138 0.00002 -0.00006 0.00020 0.00014 1.92151 A9 1.89987 -0.00004 0.00000 -0.00012 -0.00012 1.89975 A10 1.92166 -0.00003 -0.00010 0.00007 -0.00003 1.92163 A11 1.89956 0.00004 -0.00002 0.00021 0.00019 1.89976 A12 1.89967 0.00001 0.00021 -0.00045 -0.00024 1.89943 A13 1.92140 0.00003 -0.00007 0.00024 0.00016 1.92157 A14 1.92132 0.00006 0.00001 0.00009 0.00010 1.92142 A15 1.89978 -0.00007 0.00001 -0.00010 -0.00010 1.89969 A16 1.92136 0.00001 0.00002 -0.00007 -0.00006 1.92130 A17 1.89981 0.00002 -0.00001 0.00005 0.00004 1.89985 A18 1.89975 -0.00004 0.00005 -0.00020 -0.00016 1.89960 A19 1.92138 -0.00006 0.00006 -0.00028 -0.00022 1.92116 A20 1.92161 -0.00001 0.00000 -0.00009 -0.00009 1.92152 A21 1.89949 0.00012 0.00008 0.00014 0.00022 1.89971 A22 1.92136 0.00004 0.00008 -0.00011 -0.00003 1.92132 A23 1.89972 0.00002 -0.00003 0.00014 0.00011 1.89982 A24 1.89986 -0.00011 -0.00020 0.00022 0.00002 1.89987 A25 1.91073 -0.00002 0.00000 -0.00011 -0.00011 1.91062 A26 1.91070 0.00000 0.00008 -0.00020 -0.00012 1.91058 A27 1.91052 0.00000 -0.00007 0.00018 0.00011 1.91063 A28 1.91060 0.00000 0.00004 -0.00009 -0.00006 1.91054 A29 1.91053 0.00002 0.00002 0.00003 0.00005 1.91058 A30 1.91071 0.00000 -0.00008 0.00020 0.00012 1.91083 D1 3.14156 -0.00001 0.00103 -0.00028 0.00075 -3.14088 D2 1.04710 0.00000 0.00093 0.00002 0.00096 1.04806 D3 -1.04736 0.00000 0.00102 -0.00020 0.00082 -1.04655 D4 -1.04747 0.00002 0.00101 -0.00001 0.00100 -1.04646 D5 3.14126 0.00003 0.00091 0.00030 0.00121 -3.14071 D6 1.04680 0.00003 0.00100 0.00007 0.00107 1.04786 D7 1.04706 0.00001 0.00098 -0.00007 0.00091 1.04796 D8 -1.04740 0.00002 0.00088 0.00023 0.00112 -1.04628 D9 3.14132 0.00002 0.00097 0.00001 0.00098 -3.14089 D10 1.04920 -0.00001 -0.00136 0.00128 -0.00008 1.04912 D11 -3.13947 -0.00002 -0.00123 0.00091 -0.00032 -3.13979 D12 -1.04506 -0.00002 -0.00129 0.00111 -0.00018 -1.04524 D13 -3.13977 -0.00001 -0.00139 0.00143 0.00004 -3.13973 D14 -1.04525 -0.00001 -0.00127 0.00106 -0.00021 -1.04546 D15 1.04916 -0.00001 -0.00133 0.00126 -0.00006 1.04909 D16 -1.04520 -0.00001 -0.00140 0.00138 -0.00003 -1.04523 D17 1.04931 -0.00002 -0.00128 0.00101 -0.00028 1.04904 D18 -3.13946 -0.00001 -0.00134 0.00121 -0.00013 -3.13959 D19 -3.14122 0.00000 0.00043 -0.00110 -0.00067 3.14129 D20 1.04742 0.00002 0.00036 -0.00078 -0.00043 1.04700 D21 -1.04687 0.00000 0.00035 -0.00088 -0.00053 -1.04741 D22 -1.04676 0.00001 0.00034 -0.00084 -0.00050 -1.04726 D23 -3.14130 0.00003 0.00027 -0.00053 -0.00026 -3.14156 D24 1.04759 0.00001 0.00026 -0.00063 -0.00036 1.04723 D25 1.04763 0.00000 0.00039 -0.00102 -0.00063 1.04700 D26 -1.04691 0.00002 0.00031 -0.00071 -0.00039 -1.04730 D27 -3.14120 0.00000 0.00031 -0.00081 -0.00050 3.14148 D28 3.14128 -0.00002 0.00066 -0.00311 -0.00245 3.13883 D29 -1.04752 -0.00002 0.00064 -0.00312 -0.00248 -1.05000 D30 1.04682 -0.00002 0.00065 -0.00310 -0.00244 1.04438 D31 -1.04769 0.00000 0.00077 -0.00329 -0.00252 -1.05021 D32 1.04669 -0.00001 0.00075 -0.00330 -0.00255 1.04414 D33 3.14103 0.00000 0.00076 -0.00327 -0.00251 3.13852 D34 1.04670 0.00000 0.00073 -0.00321 -0.00248 1.04422 D35 3.14109 -0.00001 0.00070 -0.00322 -0.00251 3.13857 D36 -1.04776 -0.00001 0.00072 -0.00319 -0.00247 -1.05023 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004460 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-2.854122D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955849 -1.105400 0.000322 2 1 0 1.603439 -0.073316 -0.000337 3 1 0 1.603345 -1.622072 -0.893044 4 1 0 1.603761 -1.620758 0.894612 5 6 0 3.987872 -2.542354 -0.000093 6 1 0 3.620208 -3.045913 -0.894802 7 1 0 5.078358 -2.530553 0.001610 8 1 0 3.617128 -3.046784 0.892824 9 6 0 3.988158 -0.387246 1.244409 10 1 0 5.078604 -0.393503 1.234056 11 1 0 3.619202 0.638916 1.234411 12 1 0 3.618944 -0.909338 2.127812 13 6 0 3.987801 -0.387053 -1.244622 14 1 0 5.078277 -0.390589 -1.233097 15 1 0 3.621088 -0.910803 -2.128101 16 1 0 3.616309 0.638266 -1.235983 17 7 0 3.479948 -1.105472 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090592 0.000000 3 H 1.090556 1.787616 0.000000 4 H 1.090557 1.787599 1.787656 0.000000 5 C 2.488765 3.432443 2.707443 2.708102 0.000000 6 H 2.708676 3.701858 2.468818 3.049446 1.090528 7 H 3.432364 4.255946 3.701548 3.701081 1.090552 8 H 2.706543 3.700566 3.045398 2.467225 1.090505 9 C 2.488730 2.708289 3.432322 2.707260 2.488629 10 H 3.432273 3.701759 4.255745 3.700799 2.707468 11 H 2.707832 2.468841 3.701596 3.046899 3.432258 12 H 2.707496 3.047984 3.700837 2.467359 2.707550 13 C 2.488923 2.707740 2.708230 3.432491 2.488810 14 H 3.432468 3.700657 3.702343 4.255904 2.709128 15 H 2.709442 3.049536 2.470335 3.702760 2.706456 16 H 2.706649 2.466742 3.046106 3.700402 3.432467 17 N 1.524098 2.141642 2.141513 2.141469 1.524014 6 7 8 9 10 6 H 0.000000 7 H 1.787555 0.000000 8 H 1.787629 1.787722 0.000000 9 C 3.432218 2.706815 2.708213 0.000000 10 H 3.700572 2.466963 3.048320 1.090513 0.000000 11 H 4.255762 3.700604 3.701496 1.090522 1.787665 12 H 3.701506 3.046139 2.468577 1.090551 1.787595 13 C 2.706850 2.708690 3.432236 2.489031 2.708088 14 H 3.048139 2.470617 3.702684 2.706733 2.467155 15 H 2.465709 3.046784 3.699786 3.432590 3.700818 16 H 3.699945 3.702788 4.255751 2.709666 3.050237 17 N 2.141423 2.141442 2.141171 1.524017 2.141365 11 12 13 14 15 11 H 0.000000 12 H 1.787529 0.000000 13 C 2.708151 3.432513 0.000000 14 H 3.045878 3.700603 1.090543 0.000000 15 H 3.702447 4.255914 1.090563 1.787472 0.000000 16 H 2.470395 3.702729 1.090578 1.787709 1.787600 17 N 2.141495 2.141328 1.524197 2.141563 2.141662 16 17 16 H 0.000000 17 N 2.141710 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 0.498498 1.390555 0.375014 2 1 0 0.465503 2.027325 -0.509760 3 1 0 -0.146951 1.797980 1.153932 4 1 0 1.522715 1.310746 0.740972 5 6 0 0.039317 -0.902039 1.227725 6 1 0 -0.604305 -0.476413 1.998339 7 1 0 -0.317259 -1.893896 0.947768 8 1 0 1.066788 -0.961116 1.588304 9 6 0 0.893643 -0.583671 -1.087883 10 1 0 0.528399 -1.577717 -1.348054 11 1 0 0.858179 0.068934 -1.960859 12 1 0 1.914251 -0.646941 -0.708863 13 6 0 -1.431466 0.095140 -0.514860 14 1 0 -1.776671 -0.904066 -0.782637 15 1 0 -2.062022 0.510675 0.271943 16 1 0 -1.448570 0.744722 -1.390709 17 7 0 -0.000002 -0.000021 -0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5409634 4.5404511 4.5400479 Standard basis: 6-31G (6D, 7F) There are 69 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. 69 basis functions, 158 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.5798885372 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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. Keep R1 ints in memory in canonical form, NReq=3980788. SCF Done: E(RB3LYP) = -214.108275224 A.U. after 11 cycles Convg = 0.4180D-08 -V/T = 2.0062 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 0.000054191 0.000036337 -0.000032404 2 1 -0.000024169 -0.000052679 0.000022005 3 1 0.000001117 0.000018255 0.000036898 4 1 -0.000028377 0.000039647 -0.000025398 5 6 0.000001093 -0.000010868 0.000043777 6 1 -0.000011308 -0.000023626 0.000025329 7 1 -0.000032142 -0.000007644 -0.000016861 8 1 0.000070894 -0.000032761 -0.000038598 9 6 0.000005775 0.000023865 0.000053652 10 1 -0.000017994 0.000002729 -0.000001590 11 1 0.000004568 -0.000022464 -0.000022300 12 1 0.000014934 0.000016367 -0.000014308 13 6 0.000024954 -0.000030139 0.000042196 14 1 -0.000035396 0.000025498 -0.000007716 15 1 -0.000035274 0.000043919 0.000034620 16 1 0.000059864 -0.000031143 0.000005466 17 7 -0.000052730 0.000004707 -0.000104768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104768 RMS 0.000034225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000100529 RMS 0.000027530 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= -8.17D-06 DEPred=-2.85D-07 R= 2.86D+01 SS= 1.41D+00 RLast= 8.22D-03 DXNew= 2.1213D-01 2.4660D-02 Trust test= 2.86D+01 RLast= 8.22D-03 DXMaxT set to 1.26D-01 ITU= 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00262 0.00535 0.00622 0.00930 0.04727 Eigenvalues --- 0.04817 0.05163 0.05721 0.05827 0.05830 Eigenvalues --- 0.05832 0.05845 0.06082 0.06148 0.06223 Eigenvalues --- 0.13087 0.14512 0.14706 0.15342 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16402 0.17608 0.20522 0.22990 0.28510 Eigenvalues --- 0.29036 0.32149 0.34402 0.35804 0.36850 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37280 0.38341 0.38437 0.40402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.36418318D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.27693 0.20643 0.17082 0.19287 0.15296 Iteration 1 RMS(Cart)= 0.00111172 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06092 -0.00004 -0.00013 0.00006 -0.00007 2.06085 R2 2.06085 -0.00004 -0.00010 0.00004 -0.00005 2.06080 R3 2.06085 -0.00003 -0.00012 0.00006 -0.00006 2.06079 R4 2.88013 0.00000 -0.00003 -0.00001 -0.00004 2.88009 R5 2.06080 -0.00001 -0.00002 0.00002 -0.00001 2.06079 R6 2.06084 -0.00003 -0.00008 0.00004 -0.00004 2.06080 R7 2.06076 -0.00004 0.00000 -0.00002 -0.00002 2.06074 R8 2.87997 0.00008 0.00004 0.00002 0.00005 2.88002 R9 2.06077 -0.00002 -0.00006 0.00003 -0.00003 2.06074 R10 2.06079 -0.00002 -0.00006 0.00003 -0.00003 2.06076 R11 2.06084 -0.00002 -0.00011 0.00006 -0.00005 2.06079 R12 2.87998 0.00002 0.00003 -0.00002 0.00001 2.87998 R13 2.06083 -0.00003 -0.00010 0.00005 -0.00005 2.06077 R14 2.06087 -0.00004 -0.00014 0.00007 -0.00007 2.06080 R15 2.06089 -0.00005 -0.00015 0.00007 -0.00008 2.06081 R16 2.88031 -0.00005 -0.00024 0.00010 -0.00013 2.88018 A1 1.92134 -0.00002 -0.00007 0.00004 -0.00003 1.92131 A2 1.92131 -0.00005 0.00015 -0.00016 -0.00002 1.92129 A3 1.89988 0.00005 -0.00014 0.00015 0.00001 1.89989 A4 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92143 A5 1.89975 0.00000 -0.00011 0.00006 -0.00005 1.89970 A6 1.89969 0.00005 0.00017 -0.00006 0.00011 1.89980 A7 1.92133 -0.00001 -0.00003 0.00001 -0.00003 1.92130 A8 1.92151 -0.00005 -0.00015 0.00006 -0.00009 1.92142 A9 1.89975 0.00002 0.00007 -0.00002 0.00005 1.89980 A10 1.92163 -0.00004 -0.00007 -0.00003 -0.00010 1.92153 A11 1.89976 -0.00002 -0.00018 0.00008 -0.00010 1.89966 A12 1.89943 0.00010 0.00037 -0.00010 0.00027 1.89970 A13 1.92157 0.00001 -0.00018 0.00012 -0.00006 1.92150 A14 1.92142 0.00000 -0.00005 0.00006 0.00000 1.92142 A15 1.89969 0.00001 0.00002 -0.00002 0.00000 1.89969 A16 1.92130 0.00001 0.00009 -0.00003 0.00006 1.92136 A17 1.89985 -0.00004 -0.00004 -0.00004 -0.00008 1.89977 A18 1.89960 0.00002 0.00017 -0.00009 0.00008 1.89968 A19 1.92116 0.00001 0.00023 -0.00009 0.00015 1.92131 A20 1.92152 -0.00004 0.00008 -0.00013 -0.00005 1.92147 A21 1.89971 0.00003 -0.00011 0.00012 0.00000 1.89972 A22 1.92132 -0.00001 0.00014 -0.00010 0.00004 1.92136 A23 1.89982 -0.00001 -0.00012 0.00007 -0.00005 1.89977 A24 1.89987 0.00002 -0.00023 0.00014 -0.00009 1.89979 A25 1.91062 0.00002 0.00007 0.00003 0.00010 1.91072 A26 1.91058 -0.00001 0.00018 -0.00013 0.00005 1.91063 A27 1.91063 0.00000 -0.00015 0.00009 -0.00006 1.91058 A28 1.91054 0.00001 0.00006 -0.00002 0.00004 1.91058 A29 1.91058 0.00000 0.00000 0.00001 0.00001 1.91060 A30 1.91083 -0.00002 -0.00016 0.00002 -0.00014 1.91069 D1 -3.14088 0.00000 0.00005 -0.00033 -0.00029 -3.14116 D2 1.04806 -0.00002 -0.00018 -0.00024 -0.00042 1.04764 D3 -1.04655 0.00001 0.00000 -0.00025 -0.00025 -1.04679 D4 -1.04646 0.00001 -0.00018 -0.00016 -0.00035 -1.04681 D5 -3.14071 -0.00001 -0.00041 -0.00007 -0.00048 -3.14120 D6 1.04786 0.00001 -0.00023 -0.00008 -0.00031 1.04756 D7 1.04796 0.00001 -0.00015 -0.00019 -0.00034 1.04763 D8 -1.04628 -0.00001 -0.00037 -0.00010 -0.00047 -1.04676 D9 -3.14089 0.00002 -0.00019 -0.00011 -0.00029 -3.14119 D10 1.04912 -0.00001 -0.00134 -0.00053 -0.00188 1.04725 D11 -3.13979 0.00000 -0.00105 -0.00069 -0.00173 -3.14153 D12 -1.04524 -0.00002 -0.00121 -0.00067 -0.00187 -1.04711 D13 -3.13973 -0.00002 -0.00145 -0.00049 -0.00194 3.14151 D14 -1.04546 -0.00001 -0.00116 -0.00064 -0.00180 -1.04726 D15 1.04909 -0.00003 -0.00132 -0.00062 -0.00194 1.04716 D16 -1.04523 -0.00002 -0.00142 -0.00053 -0.00196 -1.04719 D17 1.04904 -0.00001 -0.00113 -0.00069 -0.00181 1.04723 D18 -3.13959 -0.00003 -0.00129 -0.00067 -0.00195 -3.14154 D19 3.14129 0.00002 0.00110 -0.00057 0.00053 -3.14136 D20 1.04700 0.00000 0.00088 -0.00051 0.00036 1.04736 D21 -1.04741 0.00001 0.00093 -0.00053 0.00041 -1.04700 D22 -1.04726 0.00001 0.00087 -0.00046 0.00041 -1.04685 D23 -3.14156 -0.00001 0.00064 -0.00040 0.00024 -3.14132 D24 1.04723 0.00000 0.00070 -0.00042 0.00028 1.04751 D25 1.04700 0.00001 0.00106 -0.00058 0.00048 1.04748 D26 -1.04730 -0.00002 0.00083 -0.00052 0.00031 -1.04699 D27 3.14148 -0.00001 0.00088 -0.00053 0.00035 -3.14135 D28 3.13883 -0.00001 0.00238 -0.00011 0.00228 3.14111 D29 -1.05000 0.00001 0.00238 -0.00001 0.00237 -1.04764 D30 1.04438 0.00001 0.00236 -0.00002 0.00234 1.04671 D31 -1.05021 0.00001 0.00253 -0.00011 0.00243 -1.04779 D32 1.04414 0.00003 0.00253 -0.00001 0.00252 1.04666 D33 3.13852 0.00003 0.00251 -0.00002 0.00249 3.14101 D34 1.04422 0.00001 0.00249 -0.00011 0.00239 1.04661 D35 3.13857 0.00003 0.00249 -0.00001 0.00248 3.14105 D36 -1.05023 0.00002 0.00247 -0.00002 0.00245 -1.04778 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003866 0.001800 NO RMS Displacement 0.001112 0.001200 YES Predicted change in Energy=-1.816440D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955826 -1.105539 -0.000067 2 1 0 1.603366 -0.073512 -0.000550 3 1 0 1.603649 -1.621936 -0.893688 4 1 0 1.603418 -1.621160 0.893906 5 6 0 3.988049 -2.542368 0.000102 6 1 0 3.619147 -3.046604 -0.893711 7 1 0 5.078512 -2.530302 0.000100 8 1 0 3.618925 -3.046494 0.893851 9 6 0 3.987812 -0.387095 1.244438 10 1 0 5.078245 -0.392847 1.234061 11 1 0 3.618449 0.638904 1.234327 12 1 0 3.618864 -0.909271 2.127871 13 6 0 3.987953 -0.387085 -1.244414 14 1 0 5.078402 -0.392567 -1.233826 15 1 0 3.619417 -0.909427 -2.127923 16 1 0 3.618355 0.638862 -1.234523 17 7 0 3.479905 -1.105533 0.000045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090554 0.000000 3 H 1.090529 1.787544 0.000000 4 H 1.090525 1.787531 1.787595 0.000000 5 C 2.488856 3.432486 2.707659 2.708131 0.000000 6 H 2.707945 3.701403 2.468179 3.048053 1.090525 7 H 3.432363 4.255873 3.701169 3.701582 1.090530 8 H 2.707820 3.701493 3.047294 2.468571 1.090496 9 C 2.488759 2.708120 3.432295 2.707605 2.488689 10 H 3.432274 3.701490 4.255678 3.701201 2.707697 11 H 2.707606 2.468405 3.701252 3.046987 3.432260 12 H 2.707828 3.048098 3.701189 2.468092 2.707527 13 C 2.488798 2.707726 2.707908 3.432399 2.488788 14 H 3.432342 3.701168 3.701480 4.255844 2.707969 15 H 2.708093 3.047775 2.468668 3.701658 2.707560 16 H 2.707549 2.467863 3.047362 3.701065 3.432375 17 N 1.524079 2.141604 2.141440 2.141510 1.524042 6 7 8 9 10 6 H 0.000000 7 H 1.787515 0.000000 8 H 1.787562 1.787635 0.000000 9 C 3.432285 2.707645 2.707654 0.000000 10 H 3.701190 2.468071 3.047490 1.090498 0.000000 11 H 4.255762 3.701211 3.701092 1.090507 1.787600 12 H 3.701101 3.047248 2.467899 1.090525 1.787563 13 C 2.707776 2.707676 3.432319 2.488852 2.707695 14 H 3.047789 2.468296 3.701407 2.707620 2.467887 15 H 2.467956 3.047077 3.701105 3.432400 3.701078 16 H 3.701191 3.701345 4.255799 2.708197 3.047887 17 N 2.141481 2.141380 2.141388 1.524020 2.141357 11 12 13 14 15 11 H 0.000000 12 H 1.787531 0.000000 13 C 2.708015 3.432377 0.000000 14 H 3.047486 3.701113 1.090515 0.000000 15 H 3.701629 4.255794 1.090527 1.787511 0.000000 16 H 2.468850 3.701676 1.090536 1.787620 1.787559 17 N 2.141427 2.141371 1.524125 2.141483 2.141535 16 17 16 H 0.000000 17 N 2.141551 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 1.357366 -0.281119 0.633520 2 1 0 2.130228 -0.178685 -0.129041 3 1 0 1.526537 0.436639 1.436924 4 1 0 1.356767 -1.296209 1.032064 5 6 0 -1.091488 -0.138833 1.054564 6 1 0 -0.901995 0.577993 1.854250 7 1 0 -2.057302 0.064314 0.590679 8 1 0 -1.072067 -1.154929 1.449980 9 6 0 -0.251452 -0.996410 -1.125453 10 1 0 -1.224175 -0.786095 -1.571282 11 1 0 0.534701 -0.888736 -1.873500 12 1 0 -0.239231 -2.005394 -0.711876 13 6 0 -0.014437 1.416361 -0.562655 14 1 0 -0.989051 1.606399 -1.013470 15 1 0 0.165697 2.120337 0.250500 16 1 0 0.769997 1.504593 -1.315082 17 7 0 -0.000006 -0.000032 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5407275 4.5406948 4.5403067 Standard basis: 6-31G (6D, 7F) There are 69 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. 69 basis functions, 158 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.5823816418 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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. Keep R1 ints in memory in canonical form, NReq=3980788. SCF Done: E(RB3LYP) = -214.108265610 A.U. after 11 cycles Convg = 0.8801D-08 -V/T = 2.0062 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 -0.000019797 0.000015907 -0.000018979 2 1 0.000016794 -0.000024324 0.000005707 3 1 0.000020801 0.000020912 0.000027820 4 1 0.000008485 0.000022407 -0.000014420 5 6 -0.000009562 0.000010261 -0.000013613 6 1 -0.000001716 -0.000003617 -0.000002175 7 1 -0.000008712 -0.000030302 -0.000014035 8 1 0.000030323 0.000000495 0.000013318 9 6 0.000027638 -0.000013302 -0.000016855 10 1 -0.000005301 -0.000002580 0.000031279 11 1 -0.000017133 -0.000007839 0.000006958 12 1 0.000007836 0.000017208 0.000021458 13 6 -0.000003815 0.000036757 -0.000032462 14 1 0.000004488 0.000018813 -0.000012935 15 1 -0.000010977 -0.000031105 0.000024311 16 1 0.000023554 -0.000018164 0.000014727 17 7 -0.000062909 -0.000011527 -0.000020103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062909 RMS 0.000020158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059936 RMS 0.000017355 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= 9.61D-06 DEPred=-1.82D-07 R=-5.29D+01 Trust test=-5.29D+01 RLast= 9.32D-03 DXMaxT set to 6.31D-02 ITU= -1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00134 0.00382 0.00542 0.00814 0.04708 Eigenvalues --- 0.04815 0.05106 0.05602 0.05815 0.05831 Eigenvalues --- 0.05832 0.05838 0.05918 0.06071 0.06341 Eigenvalues --- 0.12949 0.14576 0.14899 0.15434 0.15918 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16502 0.17752 0.19730 0.23066 0.28272 Eigenvalues --- 0.28776 0.31011 0.32895 0.36805 0.37191 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37292 0.37331 0.37813 0.39098 0.48741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.04521492D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.08834 0.23797 0.02927 0.15531 0.48911 Iteration 1 RMS(Cart)= 0.00065247 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06085 -0.00003 -0.00014 0.00010 -0.00003 2.06081 R2 2.06080 -0.00004 -0.00011 0.00004 -0.00006 2.06074 R3 2.06079 -0.00003 -0.00013 0.00009 -0.00004 2.06075 R4 2.88009 -0.00003 -0.00021 0.00019 -0.00002 2.88008 R5 2.06079 0.00000 -0.00006 0.00005 -0.00001 2.06078 R6 2.06080 -0.00001 -0.00010 0.00008 -0.00002 2.06078 R7 2.06074 0.00000 -0.00004 0.00001 -0.00002 2.06072 R8 2.88002 0.00003 -0.00022 0.00028 0.00006 2.88008 R9 2.06074 -0.00001 -0.00010 0.00007 -0.00003 2.06071 R10 2.06076 0.00000 -0.00010 0.00007 -0.00003 2.06073 R11 2.06079 0.00001 -0.00013 0.00013 0.00000 2.06079 R12 2.87998 0.00004 -0.00020 0.00028 0.00008 2.88006 R13 2.06077 0.00000 -0.00012 0.00012 -0.00001 2.06077 R14 2.06080 0.00000 -0.00015 0.00012 -0.00002 2.06077 R15 2.06081 -0.00002 -0.00014 0.00011 -0.00003 2.06078 R16 2.88018 0.00001 -0.00028 0.00030 0.00002 2.88020 A1 1.92131 0.00001 -0.00003 -0.00001 -0.00005 1.92126 A2 1.92129 0.00000 0.00018 -0.00022 -0.00004 1.92125 A3 1.89989 -0.00001 -0.00016 0.00012 -0.00004 1.89986 A4 1.92143 0.00001 0.00001 0.00004 0.00005 1.92148 A5 1.89970 -0.00002 -0.00008 0.00009 0.00002 1.89971 A6 1.89980 0.00000 0.00008 -0.00001 0.00007 1.89986 A7 1.92130 -0.00002 0.00002 -0.00015 -0.00012 1.92118 A8 1.92142 0.00000 -0.00008 0.00010 0.00001 1.92143 A9 1.89980 0.00000 0.00003 0.00005 0.00008 1.89988 A10 1.92153 -0.00003 -0.00003 -0.00001 -0.00004 1.92149 A11 1.89966 0.00003 -0.00008 0.00014 0.00006 1.89972 A12 1.89970 0.00001 0.00014 -0.00014 0.00001 1.89971 A13 1.92150 0.00000 -0.00012 0.00016 0.00003 1.92154 A14 1.92142 -0.00003 -0.00004 -0.00009 -0.00014 1.92129 A15 1.89969 0.00004 -0.00005 0.00030 0.00025 1.89994 A16 1.92136 -0.00002 0.00008 -0.00024 -0.00016 1.92120 A17 1.89977 -0.00002 0.00006 -0.00014 -0.00009 1.89969 A18 1.89968 0.00003 0.00009 0.00002 0.00010 1.89978 A19 1.92131 0.00001 0.00010 -0.00004 0.00006 1.92137 A20 1.92147 -0.00002 0.00009 -0.00015 -0.00006 1.92141 A21 1.89972 0.00004 -0.00010 0.00013 0.00003 1.89975 A22 1.92136 0.00003 0.00013 -0.00010 0.00003 1.92139 A23 1.89977 -0.00006 -0.00007 -0.00013 -0.00020 1.89957 A24 1.89979 0.00000 -0.00016 0.00031 0.00015 1.89993 A25 1.91072 0.00002 -0.00004 0.00017 0.00012 1.91084 A26 1.91063 -0.00002 0.00013 -0.00024 -0.00011 1.91052 A27 1.91058 -0.00001 -0.00009 -0.00001 -0.00010 1.91048 A28 1.91058 0.00000 -0.00001 0.00008 0.00006 1.91065 A29 1.91060 -0.00001 0.00004 -0.00012 -0.00008 1.91052 A30 1.91069 0.00002 -0.00003 0.00012 0.00010 1.91079 D1 -3.14116 0.00001 -0.00124 0.00077 -0.00048 3.14155 D2 1.04764 0.00000 -0.00128 0.00072 -0.00056 1.04707 D3 -1.04679 -0.00001 -0.00127 0.00072 -0.00056 -1.04735 D4 -1.04681 0.00000 -0.00142 0.00087 -0.00055 -1.04736 D5 -3.14120 0.00000 -0.00146 0.00082 -0.00064 3.14135 D6 1.04756 -0.00001 -0.00145 0.00082 -0.00063 1.04693 D7 1.04763 0.00001 -0.00141 0.00097 -0.00044 1.04719 D8 -1.04676 0.00000 -0.00145 0.00092 -0.00053 -1.04728 D9 -3.14119 0.00000 -0.00145 0.00092 -0.00052 3.14148 D10 1.04725 -0.00001 0.00019 -0.00178 -0.00159 1.04566 D11 -3.14153 -0.00001 0.00031 -0.00192 -0.00161 3.14005 D12 -1.04711 0.00001 0.00029 -0.00179 -0.00150 -1.04861 D13 3.14151 -0.00001 0.00018 -0.00184 -0.00166 3.13986 D14 -1.04726 -0.00002 0.00031 -0.00198 -0.00167 -1.04893 D15 1.04716 0.00000 0.00029 -0.00185 -0.00156 1.04560 D16 -1.04719 -0.00002 0.00018 -0.00184 -0.00166 -1.04885 D17 1.04723 -0.00002 0.00031 -0.00198 -0.00168 1.04555 D18 -3.14154 0.00000 0.00029 -0.00186 -0.00157 3.14008 D19 -3.14136 0.00001 0.00128 -0.00103 0.00025 -3.14111 D20 1.04736 -0.00001 0.00126 -0.00113 0.00012 1.04748 D21 -1.04700 -0.00001 0.00123 -0.00111 0.00012 -1.04688 D22 -1.04685 0.00002 0.00113 -0.00074 0.00039 -1.04646 D23 -3.14132 0.00000 0.00111 -0.00085 0.00026 -3.14106 D24 1.04751 0.00001 0.00109 -0.00083 0.00026 1.04777 D25 1.04748 0.00000 0.00131 -0.00110 0.00021 1.04768 D26 -1.04699 -0.00001 0.00129 -0.00121 0.00008 -1.04691 D27 -3.14135 -0.00001 0.00127 -0.00119 0.00008 -3.14127 D28 3.14111 -0.00001 0.00060 -0.00035 0.00025 3.14135 D29 -1.04764 0.00000 0.00052 -0.00023 0.00029 -1.04734 D30 1.04671 0.00001 0.00051 -0.00013 0.00038 1.04709 D31 -1.04779 -0.00001 0.00062 -0.00040 0.00022 -1.04757 D32 1.04666 0.00000 0.00054 -0.00028 0.00026 1.04692 D33 3.14101 0.00001 0.00053 -0.00018 0.00035 3.14136 D34 1.04661 -0.00001 0.00064 -0.00042 0.00022 1.04683 D35 3.14105 0.00000 0.00056 -0.00030 0.00026 3.14131 D36 -1.04778 0.00001 0.00055 -0.00020 0.00035 -1.04743 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002990 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-1.497600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955864 -1.105452 -0.000243 2 1 0 1.603534 -0.073399 -0.000215 3 1 0 1.603753 -1.621256 -0.894191 4 1 0 1.603239 -1.621469 0.893387 5 6 0 3.988149 -2.542410 0.000092 6 1 0 3.618084 -3.047151 -0.892947 7 1 0 5.078601 -2.530365 -0.001482 8 1 0 3.620343 -3.046114 0.894607 9 6 0 3.987606 -0.387092 1.244578 10 1 0 5.078029 -0.392516 1.234545 11 1 0 3.617908 0.638772 1.234479 12 1 0 3.618678 -0.909282 2.128009 13 6 0 3.988056 -0.387158 -1.244402 14 1 0 5.078502 -0.392877 -1.233931 15 1 0 3.619256 -0.909515 -2.127776 16 1 0 3.618754 0.638879 -1.234570 17 7 0 3.479934 -1.105569 0.000060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090536 0.000000 3 H 1.090495 1.787471 0.000000 4 H 1.090502 1.787469 1.787578 0.000000 5 C 2.488982 3.432550 2.708064 2.708119 0.000000 6 H 2.707414 3.701159 2.467936 3.046828 1.090518 7 H 3.432472 4.255910 3.701078 3.702030 1.090519 8 H 2.708766 3.702061 3.049042 2.469478 1.090485 9 C 2.488693 2.707713 3.432236 2.707809 2.488803 10 H 3.432330 3.701159 4.255809 3.701470 2.708091 11 H 2.707258 2.467663 3.700781 3.046953 3.432303 12 H 2.707931 3.047761 3.701422 2.468501 2.707702 13 C 2.488711 2.707838 2.707498 3.432349 2.488750 14 H 3.432290 3.701287 3.701111 4.255864 2.707799 15 H 2.707704 3.047744 2.467906 3.701167 2.707444 16 H 2.707666 2.468215 3.047014 3.701308 3.432410 17 N 1.524070 2.141554 2.141419 2.141535 1.524072 6 7 8 9 10 6 H 0.000000 7 H 1.787425 0.000000 8 H 1.787556 1.787594 0.000000 9 C 3.432414 2.708607 2.706983 0.000000 10 H 3.701992 2.469446 3.046636 1.090483 0.000000 11 H 4.255815 3.701979 3.700527 1.090493 1.787598 12 H 3.700900 3.048610 2.467252 1.090523 1.787465 13 C 2.708498 2.706930 3.432291 2.488980 2.707997 14 H 3.048649 2.467343 3.700888 2.707969 2.468476 15 H 2.468662 3.045976 3.701332 3.432402 3.701420 16 H 3.701827 3.700779 4.255887 2.708292 3.047915 17 N 2.141562 2.141444 2.141412 1.524062 2.141566 11 12 13 14 15 11 H 0.000000 12 H 1.787419 0.000000 13 C 2.708208 3.432522 0.000000 14 H 3.048063 3.701406 1.090511 0.000000 15 H 3.701616 4.255786 1.090514 1.787533 0.000000 16 H 2.469050 3.701856 1.090519 1.787564 1.787552 17 N 2.141390 2.141482 1.524135 2.141514 2.141386 16 17 16 H 0.000000 17 N 2.141653 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 0.856929 0.804759 0.969929 2 1 0 1.569448 1.401280 0.399186 3 1 0 0.208022 1.456259 1.556143 4 1 0 1.387686 0.115065 1.627054 5 6 0 -1.001883 -0.839942 0.783355 6 1 0 -1.634579 -0.175246 1.372510 7 1 0 -1.610139 -1.409612 0.079982 8 1 0 -0.455867 -1.517388 1.440692 9 6 0 0.893753 -0.916123 -0.827515 10 1 0 0.271226 -1.486378 -1.517747 11 1 0 1.606273 -0.305296 -1.382836 12 1 0 1.423873 -1.592012 -0.155661 13 6 0 -0.748813 0.951319 -0.925801 14 1 0 -1.357972 0.365547 -1.615013 15 1 0 -1.384624 1.601088 -0.323501 16 1 0 -0.023280 1.547049 -1.480723 17 7 0 0.000003 -0.000062 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5408375 4.5406645 4.5398756 Standard basis: 6-31G (6D, 7F) There are 69 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. 69 basis functions, 158 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.5805186684 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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. Keep R1 ints in memory in canonical form, NReq=3980788. SCF Done: E(RB3LYP) = -214.108274326 A.U. after 11 cycles Convg = 0.1185D-08 -V/T = 2.0062 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 -0.000016500 -0.000034377 0.000025456 2 1 0.000004424 0.000020980 -0.000072306 3 1 -0.000028803 0.000016399 0.000048315 4 1 0.000029723 -0.000022682 -0.000025132 5 6 0.000038720 -0.000018927 -0.000033685 6 1 0.000002115 0.000041527 0.000017450 7 1 -0.000026753 0.000000672 -0.000021466 8 1 -0.000053221 0.000012651 0.000058335 9 6 -0.000044735 0.000000473 0.000063162 10 1 -0.000010356 0.000024180 0.000012146 11 1 0.000067401 0.000032952 -0.000029002 12 1 0.000033632 -0.000007681 -0.000048011 13 6 -0.000039581 -0.000004230 0.000106034 14 1 0.000029051 -0.000056083 -0.000057588 15 1 0.000044092 -0.000003602 -0.000047167 16 1 -0.000013462 0.000018683 0.000005561 17 7 -0.000015746 -0.000020933 -0.000002100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106034 RMS 0.000036572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000068743 RMS 0.000026698 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= -8.72D-06 DEPred=-1.50D-07 R= 5.82D+01 SS= 1.41D+00 RLast= 5.25D-03 DXNew= 1.0607D-01 1.5748D-02 Trust test= 5.82D+01 RLast= 5.25D-03 DXMaxT set to 6.31D-02 ITU= 1 -1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00163 0.00311 0.00449 0.00850 0.04764 Eigenvalues --- 0.04823 0.05132 0.05599 0.05821 0.05832 Eigenvalues --- 0.05834 0.05911 0.05973 0.06203 0.07495 Eigenvalues --- 0.12006 0.14497 0.15233 0.15393 0.15794 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16244 Eigenvalues --- 0.17992 0.19603 0.22938 0.26518 0.29093 Eigenvalues --- 0.30006 0.31475 0.33187 0.36418 0.36741 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37240 Eigenvalues --- 0.37264 0.37479 0.38727 0.43515 0.62852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.40822649D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.77325 0.69271 -0.23130 -0.18033 -0.05433 Iteration 1 RMS(Cart)= 0.00181329 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06081 0.00001 -0.00001 0.00014 0.00013 2.06095 R2 2.06074 -0.00003 0.00000 -0.00009 -0.00008 2.06065 R3 2.06075 -0.00002 0.00000 0.00005 0.00005 2.06080 R4 2.88008 0.00001 -0.00002 0.00012 0.00010 2.88017 R5 2.06078 -0.00003 0.00000 -0.00001 -0.00001 2.06077 R6 2.06078 -0.00002 -0.00001 0.00006 0.00005 2.06084 R7 2.06072 0.00005 -0.00001 0.00014 0.00014 2.06085 R8 2.88008 -0.00005 0.00000 0.00011 0.00012 2.88019 R9 2.06071 -0.00001 0.00000 0.00004 0.00004 2.06075 R10 2.06073 0.00001 0.00000 0.00009 0.00009 2.06083 R11 2.06079 -0.00004 -0.00001 0.00009 0.00009 2.06088 R12 2.88006 0.00004 -0.00002 0.00044 0.00041 2.88047 R13 2.06077 0.00003 -0.00001 0.00024 0.00023 2.06100 R14 2.06077 0.00002 0.00000 0.00021 0.00021 2.06098 R15 2.06078 0.00003 -0.00001 0.00021 0.00020 2.06099 R16 2.88020 -0.00002 -0.00002 0.00037 0.00035 2.88055 A1 1.92126 -0.00003 0.00003 -0.00027 -0.00024 1.92102 A2 1.92125 0.00005 -0.00003 0.00019 0.00017 1.92142 A3 1.89986 0.00000 0.00005 0.00007 0.00012 1.89997 A4 1.92148 -0.00002 -0.00003 -0.00007 -0.00010 1.92138 A5 1.89971 0.00005 -0.00002 0.00034 0.00032 1.90004 A6 1.89986 -0.00004 -0.00001 -0.00026 -0.00026 1.89960 A7 1.92118 0.00001 0.00003 -0.00032 -0.00030 1.92088 A8 1.92143 0.00004 -0.00001 0.00041 0.00040 1.92184 A9 1.89988 -0.00004 -0.00003 -0.00014 -0.00017 1.89971 A10 1.92149 0.00004 -0.00005 0.00028 0.00023 1.92172 A11 1.89972 0.00001 -0.00001 0.00042 0.00041 1.90013 A12 1.89971 -0.00005 0.00006 -0.00065 -0.00059 1.89913 A13 1.92154 -0.00004 0.00000 -0.00006 -0.00005 1.92148 A14 1.92129 -0.00001 0.00005 -0.00041 -0.00036 1.92092 A15 1.89994 0.00003 -0.00008 0.00074 0.00066 1.90060 A16 1.92120 0.00003 0.00005 -0.00013 -0.00009 1.92111 A17 1.89969 0.00002 -0.00001 -0.00005 -0.00006 1.89962 A18 1.89978 -0.00004 -0.00002 -0.00007 -0.00009 1.89969 A19 1.92137 -0.00007 0.00000 -0.00061 -0.00061 1.92076 A20 1.92141 0.00001 -0.00003 -0.00008 -0.00011 1.92130 A21 1.89975 0.00003 0.00005 0.00036 0.00041 1.90015 A22 1.92139 -0.00001 0.00000 -0.00004 -0.00004 1.92135 A23 1.89957 0.00007 0.00005 -0.00014 -0.00010 1.89948 A24 1.89993 -0.00003 -0.00006 0.00053 0.00046 1.90040 A25 1.91084 -0.00003 -0.00001 0.00003 0.00002 1.91086 A26 1.91052 0.00002 0.00002 -0.00032 -0.00030 1.91022 A27 1.91048 0.00002 0.00002 0.00002 0.00005 1.91052 A28 1.91065 0.00001 -0.00001 0.00014 0.00013 1.91078 A29 1.91052 0.00001 0.00004 -0.00021 -0.00017 1.91035 A30 1.91079 -0.00003 -0.00006 0.00034 0.00028 1.91107 D1 3.14155 0.00002 0.00019 0.00189 0.00208 -3.13956 D2 1.04707 0.00002 0.00019 0.00190 0.00210 1.04917 D3 -1.04735 0.00003 0.00024 0.00167 0.00191 -1.04544 D4 -1.04736 0.00001 0.00024 0.00181 0.00205 -1.04531 D5 3.14135 0.00001 0.00024 0.00182 0.00206 -3.13977 D6 1.04693 0.00002 0.00029 0.00159 0.00188 1.04881 D7 1.04719 -0.00001 0.00019 0.00177 0.00197 1.04916 D8 -1.04728 -0.00001 0.00020 0.00178 0.00198 -1.04530 D9 3.14148 0.00000 0.00025 0.00155 0.00180 -3.13991 D10 1.04566 0.00000 -0.00046 -0.00336 -0.00382 1.04184 D11 3.14005 0.00001 -0.00045 -0.00365 -0.00410 3.13596 D12 -1.04861 -0.00001 -0.00050 -0.00328 -0.00378 -1.05239 D13 3.13986 -0.00001 -0.00045 -0.00359 -0.00404 3.13582 D14 -1.04893 0.00000 -0.00043 -0.00388 -0.00431 -1.05324 D15 1.04560 -0.00002 -0.00049 -0.00351 -0.00400 1.04160 D16 -1.04885 0.00001 -0.00047 -0.00339 -0.00386 -1.05271 D17 1.04555 0.00002 -0.00046 -0.00368 -0.00414 1.04141 D18 3.14008 0.00000 -0.00051 -0.00331 -0.00382 3.13625 D19 -3.14111 -0.00001 -0.00012 -0.00190 -0.00202 3.14006 D20 1.04748 0.00001 -0.00011 -0.00183 -0.00194 1.04554 D21 -1.04688 0.00000 -0.00011 -0.00186 -0.00198 -1.04885 D22 -1.04646 -0.00004 -0.00017 -0.00157 -0.00173 -1.04819 D23 -3.14106 -0.00001 -0.00016 -0.00149 -0.00165 3.14048 D24 1.04777 -0.00002 -0.00016 -0.00153 -0.00169 1.04608 D25 1.04768 0.00000 -0.00013 -0.00180 -0.00193 1.04575 D26 -1.04691 0.00002 -0.00012 -0.00173 -0.00185 -1.04876 D27 -3.14127 0.00002 -0.00012 -0.00176 -0.00188 3.14003 D28 3.14135 0.00003 0.00041 0.00100 0.00140 -3.14043 D29 -1.04734 0.00001 0.00043 0.00092 0.00135 -1.04600 D30 1.04709 0.00001 0.00040 0.00116 0.00157 1.04866 D31 -1.04757 0.00001 0.00046 0.00039 0.00085 -1.04672 D32 1.04692 -0.00001 0.00048 0.00031 0.00079 1.04771 D33 3.14136 -0.00001 0.00046 0.00055 0.00101 -3.14082 D34 1.04683 0.00002 0.00045 0.00056 0.00102 1.04784 D35 3.14131 0.00000 0.00048 0.00049 0.00096 -3.14091 D36 -1.04743 0.00000 0.00045 0.00073 0.00118 -1.04625 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008406 0.001800 NO RMS Displacement 0.001813 0.001200 NO Predicted change in Energy=-2.277730D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955904 -1.105705 -0.000464 2 1 0 1.603260 -0.073688 -0.002271 3 1 0 1.603684 -1.623004 -0.893450 4 1 0 1.603500 -1.620397 0.894050 5 6 0 3.988530 -2.542372 -0.000350 6 1 0 3.615386 -3.047844 -0.891687 7 1 0 5.078999 -2.530577 -0.005931 8 1 0 3.623626 -3.044806 0.896154 9 6 0 3.987045 -0.387288 1.245220 10 1 0 5.077499 -0.393809 1.237292 11 1 0 3.618439 0.639014 1.234399 12 1 0 3.616244 -0.908857 2.128290 13 6 0 3.988334 -0.386770 -1.244336 14 1 0 5.078905 -0.393368 -1.234773 15 1 0 3.618970 -0.908639 -2.127900 16 1 0 3.619940 0.639705 -1.234298 17 7 0 3.480027 -1.105568 0.000055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090605 0.000000 3 H 1.090450 1.787339 0.000000 4 H 1.090529 1.787653 1.787502 0.000000 5 C 2.489092 3.432771 2.707462 2.708940 0.000000 6 H 2.705562 3.699367 2.465181 3.045349 1.090514 7 H 3.432785 4.256416 3.699891 3.703713 1.090547 8 H 2.710227 3.703591 3.050306 2.471811 1.090557 9 C 2.488651 2.708691 3.432391 2.706504 2.489143 10 H 3.432665 3.702611 4.256568 3.700135 2.708124 11 H 2.707943 2.469462 3.701852 3.046434 3.432607 12 H 2.706856 3.047769 3.700177 2.465923 2.708888 13 C 2.488946 2.707272 2.708865 3.432487 2.488799 14 H 3.432795 3.701536 3.702117 4.256282 2.707571 15 H 2.707509 3.046068 2.468919 3.701473 2.707790 16 H 2.708841 2.468566 3.049806 3.701886 3.432798 17 N 1.524123 2.141736 2.141670 2.141408 1.524133 6 7 8 9 10 6 H 0.000000 7 H 1.787259 0.000000 8 H 1.787863 1.787820 0.000000 9 C 3.432647 2.711352 2.704870 0.000000 10 H 3.703273 2.472122 3.042681 1.090502 0.000000 11 H 4.255958 3.703777 3.699320 1.090543 1.787621 12 H 3.700747 3.053609 2.465865 1.090568 1.787293 13 C 2.710123 2.705384 3.432180 2.489556 2.710131 14 H 3.050548 2.465303 3.699840 2.709716 2.472066 15 H 2.470715 3.043866 3.702450 3.432962 3.703630 16 H 3.703434 3.699788 4.256109 2.708780 3.049818 17 N 2.141486 2.141821 2.141088 1.524280 2.142259 11 12 13 14 15 11 H 0.000000 12 H 1.787442 0.000000 13 C 2.707985 3.433020 0.000000 14 H 3.048867 3.703417 1.090633 0.000000 15 H 3.701390 4.256190 1.090625 1.787342 0.000000 16 H 2.468698 3.702034 1.090627 1.787685 1.787707 17 N 2.141572 2.141642 1.524321 2.142065 2.141560 16 17 16 H 0.000000 17 N 2.142238 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 0.511723 1.009061 1.021091 2 1 0 0.899672 1.880221 0.491945 3 1 0 -0.313452 1.302699 1.670665 4 1 0 1.304030 0.544342 1.608916 5 6 0 -0.548653 -1.223318 0.725005 6 1 0 -1.362197 -0.909230 1.379768 7 1 0 -0.917089 -1.935590 -0.014059 8 1 0 0.252876 -1.673042 1.312044 9 6 0 1.144471 -0.421926 -0.914183 10 1 0 0.769107 -1.144495 -1.639574 11 1 0 1.528132 0.460107 -1.428095 12 1 0 1.930804 -0.873843 -0.308550 13 6 0 -1.107547 0.636157 -0.831950 14 1 0 -1.467152 -0.093973 -1.557949 15 1 0 -1.919638 0.934318 -0.167818 16 1 0 -0.705047 1.509287 -1.346832 17 7 0 -0.000001 -0.000092 -0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5409017 4.5394513 4.5385526 Standard basis: 6-31G (6D, 7F) There are 69 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. 69 basis functions, 158 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.5628192459 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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. Keep R1 ints in memory in canonical form, NReq=3980788. SCF Done: E(RB3LYP) = -214.108267644 A.U. after 10 cycles Convg = 0.4827D-08 -V/T = 2.0062 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 -0.000117710 0.000035539 0.000045622 2 1 0.000111603 -0.000018595 0.000042584 3 1 0.000063295 -0.000031277 -0.000044362 4 1 0.000057042 -0.000013944 -0.000025431 5 6 0.000003501 0.000043765 0.000046595 6 1 -0.000091143 -0.000007307 0.000027925 7 1 -0.000027913 0.000068128 0.000102435 8 1 -0.000009471 -0.000082999 -0.000067382 9 6 -0.000046005 0.000051819 -0.000032303 10 1 0.000020068 -0.000013194 -0.000059922 11 1 0.000014978 -0.000031180 0.000013588 12 1 -0.000032064 -0.000046309 -0.000067116 13 6 0.000032922 -0.000079826 -0.000026490 14 1 -0.000064794 -0.000006996 0.000040739 15 1 0.000014171 0.000085823 0.000005084 16 1 -0.000010484 -0.000099063 0.000030311 17 7 0.000082005 0.000145618 -0.000031877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145618 RMS 0.000056715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151686 RMS 0.000053116 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= 6.68D-06 DEPred=-2.28D-07 R=-2.93D+01 Trust test=-2.93D+01 RLast= 1.50D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00291 0.00399 0.00630 0.00806 0.04562 Eigenvalues --- 0.04895 0.05075 0.05500 0.05824 0.05832 Eigenvalues --- 0.05884 0.05960 0.05988 0.06251 0.07136 Eigenvalues --- 0.12678 0.13876 0.14655 0.15730 0.16000 Eigenvalues --- 0.16000 0.16005 0.16150 0.16250 0.17163 Eigenvalues --- 0.20203 0.20848 0.23979 0.28313 0.29010 Eigenvalues --- 0.31474 0.32488 0.35174 0.36804 0.37026 Eigenvalues --- 0.37229 0.37230 0.37230 0.37265 0.37275 Eigenvalues --- 0.37483 0.37613 0.38944 0.42431 0.57469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.45691307D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.22373 0.36562 0.51590 -0.05646 -0.04880 Iteration 1 RMS(Cart)= 0.00135556 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06095 -0.00006 -0.00009 -0.00004 -0.00013 2.06082 R2 2.06065 0.00003 0.00009 -0.00005 0.00004 2.06069 R3 2.06080 -0.00003 -0.00002 -0.00004 -0.00007 2.06073 R4 2.88017 -0.00011 -0.00008 -0.00009 -0.00017 2.88001 R5 2.06077 0.00001 0.00001 -0.00001 0.00000 2.06077 R6 2.06084 -0.00002 -0.00004 -0.00002 -0.00006 2.06078 R7 2.06085 -0.00002 -0.00010 0.00003 -0.00007 2.06079 R8 2.88019 -0.00006 -0.00011 -0.00003 -0.00014 2.88005 R9 2.06075 0.00002 -0.00002 0.00000 -0.00002 2.06073 R10 2.06083 -0.00003 -0.00006 0.00000 -0.00007 2.06076 R11 2.06088 -0.00002 -0.00007 -0.00001 -0.00008 2.06080 R12 2.88047 -0.00015 -0.00036 0.00002 -0.00034 2.88014 R13 2.06100 -0.00007 -0.00018 0.00001 -0.00017 2.06083 R14 2.06098 -0.00005 -0.00016 0.00001 -0.00015 2.06083 R15 2.06099 -0.00009 -0.00015 -0.00003 -0.00018 2.06081 R16 2.88055 -0.00010 -0.00029 -0.00002 -0.00031 2.88024 A1 1.92102 0.00010 0.00021 0.00009 0.00030 1.92132 A2 1.92142 0.00007 -0.00012 0.00021 0.00009 1.92150 A3 1.89997 -0.00011 -0.00007 -0.00016 -0.00023 1.89974 A4 1.92138 0.00006 0.00005 0.00006 0.00012 1.92150 A5 1.90004 -0.00008 -0.00026 -0.00006 -0.00032 1.89971 A6 1.89960 -0.00005 0.00018 -0.00014 0.00004 1.89964 A7 1.92088 0.00010 0.00028 0.00009 0.00037 1.92126 A8 1.92184 -0.00007 -0.00032 0.00001 -0.00031 1.92153 A9 1.89971 -0.00004 0.00010 -0.00012 -0.00002 1.89969 A10 1.92172 -0.00002 -0.00018 0.00002 -0.00015 1.92157 A11 1.90013 -0.00011 -0.00035 0.00000 -0.00035 1.89978 A12 1.89913 0.00013 0.00047 0.00000 0.00047 1.89959 A13 1.92148 0.00002 0.00003 0.00000 0.00003 1.92151 A14 1.92092 0.00008 0.00034 -0.00005 0.00029 1.92121 A15 1.90060 -0.00007 -0.00062 0.00013 -0.00049 1.90011 A16 1.92111 0.00004 0.00014 0.00003 0.00017 1.92128 A17 1.89962 0.00005 0.00008 0.00001 0.00009 1.89971 A18 1.89969 -0.00011 0.00003 -0.00013 -0.00010 1.89959 A19 1.92076 0.00000 0.00046 -0.00007 0.00039 1.92115 A20 1.92130 0.00005 0.00010 0.00004 0.00014 1.92145 A21 1.90015 -0.00005 -0.00032 0.00007 -0.00025 1.89990 A22 1.92135 -0.00002 0.00002 0.00004 0.00006 1.92141 A23 1.89948 0.00011 0.00016 0.00002 0.00018 1.89965 A24 1.90040 -0.00009 -0.00043 -0.00010 -0.00053 1.89987 A25 1.91086 -0.00004 -0.00006 -0.00007 -0.00013 1.91074 A26 1.91022 0.00002 0.00027 -0.00005 0.00022 1.91045 A27 1.91052 0.00001 0.00000 0.00000 0.00000 1.91052 A28 1.91078 -0.00001 -0.00012 0.00002 -0.00010 1.91067 A29 1.91035 0.00004 0.00017 0.00002 0.00019 1.91054 A30 1.91107 -0.00002 -0.00027 0.00008 -0.00018 1.91089 D1 -3.13956 -0.00004 -0.00142 -0.00012 -0.00154 -3.14109 D2 1.04917 -0.00001 -0.00140 -0.00007 -0.00147 1.04770 D3 -1.04544 -0.00001 -0.00124 -0.00014 -0.00138 -1.04682 D4 -1.04531 -0.00002 -0.00135 -0.00014 -0.00150 -1.04680 D5 -3.13977 0.00000 -0.00133 -0.00010 -0.00143 -3.14120 D6 1.04881 0.00001 -0.00118 -0.00016 -0.00134 1.04747 D7 1.04916 -0.00003 -0.00134 -0.00019 -0.00153 1.04763 D8 -1.04530 -0.00001 -0.00132 -0.00014 -0.00146 -1.04676 D9 -3.13991 0.00000 -0.00116 -0.00021 -0.00137 -3.14128 D10 1.04184 0.00000 0.00342 -0.00049 0.00293 1.04476 D11 3.13596 -0.00001 0.00364 -0.00058 0.00306 3.13902 D12 -1.05239 -0.00002 0.00334 -0.00046 0.00289 -1.04950 D13 3.13582 0.00004 0.00361 -0.00045 0.00316 3.13898 D14 -1.05324 0.00003 0.00383 -0.00054 0.00329 -1.04995 D15 1.04160 0.00002 0.00354 -0.00042 0.00312 1.04472 D16 -1.05271 0.00003 0.00347 -0.00043 0.00304 -1.04967 D17 1.04141 0.00002 0.00369 -0.00052 0.00318 1.04459 D18 3.13625 0.00002 0.00340 -0.00039 0.00300 3.13926 D19 3.14006 -0.00002 0.00149 -0.00014 0.00135 3.14140 D20 1.04554 0.00002 0.00147 -0.00004 0.00143 1.04697 D21 -1.04885 -0.00001 0.00150 -0.00013 0.00137 -1.04748 D22 -1.04819 -0.00001 0.00120 -0.00005 0.00115 -1.04704 D23 3.14048 0.00003 0.00119 0.00005 0.00123 -3.14147 D24 1.04608 0.00000 0.00122 -0.00004 0.00118 1.04726 D25 1.04575 0.00000 0.00143 -0.00009 0.00135 1.04710 D26 -1.04876 0.00004 0.00141 0.00001 0.00143 -1.04733 D27 3.14003 0.00001 0.00144 -0.00007 0.00137 3.14140 D28 -3.14043 -0.00001 -0.00107 0.00033 -0.00074 -3.14117 D29 -1.04600 -0.00003 -0.00104 0.00026 -0.00078 -1.04678 D30 1.04866 -0.00003 -0.00125 0.00034 -0.00090 1.04776 D31 -1.04672 0.00003 -0.00061 0.00030 -0.00031 -1.04704 D32 1.04771 0.00002 -0.00058 0.00023 -0.00035 1.04736 D33 -3.14082 0.00001 -0.00079 0.00032 -0.00047 -3.14129 D34 1.04784 0.00001 -0.00075 0.00030 -0.00045 1.04739 D35 -3.14091 0.00000 -0.00072 0.00022 -0.00049 -3.14140 D36 -1.04625 -0.00001 -0.00093 0.00031 -0.00061 -1.04686 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.006634 0.001800 NO RMS Displacement 0.001356 0.001200 NO Predicted change in Energy=-6.404821D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955936 -1.105592 -0.000301 2 1 0 1.603604 -0.073539 -0.000817 3 1 0 1.603911 -1.621896 -0.893966 4 1 0 1.603587 -1.621317 0.893596 5 6 0 3.988193 -2.542356 0.000035 6 1 0 3.617303 -3.047160 -0.892620 7 1 0 5.078642 -2.530371 -0.002420 8 1 0 3.620989 -3.045753 0.895014 9 6 0 3.987436 -0.387095 1.244707 10 1 0 5.077872 -0.392856 1.235283 11 1 0 3.618081 0.638904 1.234416 12 1 0 3.617924 -0.909230 2.127931 13 6 0 3.988109 -0.387051 -1.244408 14 1 0 5.078589 -0.393175 -1.234357 15 1 0 3.618993 -0.909074 -2.127888 16 1 0 3.619150 0.639120 -1.234239 17 7 0 3.479970 -1.105533 0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090537 0.000000 3 H 1.090471 1.787491 0.000000 4 H 1.090492 1.787621 1.787562 0.000000 5 C 2.488847 3.432393 2.707635 2.707972 0.000000 6 H 2.706669 3.700367 2.466805 3.046087 1.090513 7 H 3.432388 4.255809 3.700532 3.702057 1.090517 8 H 2.708914 3.702217 3.049004 2.469601 1.090521 9 C 2.488630 2.707823 3.432179 2.707272 2.488847 10 H 3.432368 3.701411 4.255896 3.700881 2.708060 11 H 2.707494 2.468095 3.701095 3.046792 3.432360 12 H 2.707422 3.047529 3.700811 2.467429 2.707793 13 C 2.488740 2.707521 2.707776 3.432261 2.488770 14 H 3.432404 3.701258 3.701218 4.255838 2.707705 15 H 2.707582 3.047022 2.468043 3.701151 2.707762 16 H 2.707933 2.468124 3.047813 3.701317 3.432406 17 N 1.524034 2.141439 2.141370 2.141332 1.524058 6 7 8 9 10 6 H 0.000000 7 H 1.787467 0.000000 8 H 1.787638 1.787668 0.000000 9 C 3.432362 2.709186 2.706479 0.000000 10 H 3.702237 2.469996 3.045678 1.090492 0.000000 11 H 4.255743 3.702338 3.700257 1.090506 1.787602 12 H 3.700604 3.049621 2.466743 1.090526 1.787431 13 C 2.708769 2.706587 3.432288 2.489115 2.708594 14 H 3.048898 2.466835 3.700674 2.708581 2.469640 15 H 2.469271 3.045782 3.701802 3.432581 3.702124 16 H 3.702076 3.700427 4.255820 2.708122 3.048177 17 N 2.141403 2.141476 2.141339 1.524103 2.141738 11 12 13 14 15 11 H 0.000000 12 H 1.787481 0.000000 13 C 2.708149 3.432546 0.000000 14 H 3.048460 3.702004 1.090544 0.000000 15 H 3.701530 4.255819 1.090546 1.787448 0.000000 16 H 2.468654 3.701563 1.090532 1.787623 1.787600 17 N 2.141457 2.141382 1.524157 2.141671 2.141488 16 17 16 H 0.000000 17 N 2.141637 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 0.345953 0.945556 1.144011 2 1 0 0.611442 1.918430 0.728915 3 1 0 -0.522348 1.041249 1.796715 4 1 0 1.188593 0.532696 1.699599 5 6 0 -0.374311 -1.365259 0.564607 6 1 0 -1.235288 -1.249748 1.223844 7 1 0 -0.622260 -2.032344 -0.261678 8 1 0 0.474961 -1.760203 1.123170 9 6 0 1.205340 -0.144457 -0.921565 10 1 0 0.947526 -0.822516 -1.735777 11 1 0 1.464249 0.837340 -1.319365 12 1 0 2.040509 -0.548312 -0.348293 13 6 0 -1.176981 0.564168 -0.787062 14 1 0 -1.416232 -0.119731 -1.602125 15 1 0 -2.032684 0.663383 -0.118315 16 1 0 -0.898549 1.540015 -1.186382 17 7 0 0.000011 -0.000044 -0.000036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5410596 4.5404711 4.5398738 Standard basis: 6-31G (6D, 7F) There are 69 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. 69 basis functions, 158 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.5804458041 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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. Keep R1 ints in memory in canonical form, NReq=3980788. SCF Done: E(RB3LYP) = -214.108285607 A.U. after 9 cycles Convg = 0.8833D-08 -V/T = 2.0062 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 -0.000102962 -0.000012507 0.000014451 2 1 0.000038215 -0.000020931 0.000007210 3 1 0.000050009 -0.000006738 0.000006707 4 1 0.000042737 0.000027045 -0.000001627 5 6 0.000017360 0.000042158 0.000001186 6 1 -0.000006827 -0.000001651 -0.000016437 7 1 -0.000010135 -0.000040071 0.000027529 8 1 -0.000018101 -0.000053052 -0.000028857 9 6 -0.000042127 -0.000033918 -0.000057375 10 1 0.000018446 0.000021079 0.000022925 11 1 0.000040318 0.000030100 0.000017134 12 1 0.000002991 0.000014286 -0.000014031 13 6 0.000040881 0.000004102 0.000023942 14 1 -0.000019812 -0.000017229 0.000000664 15 1 -0.000016026 0.000032068 0.000011061 16 1 -0.000000038 -0.000021617 0.000002980 17 7 -0.000034928 0.000036875 -0.000017462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102962 RMS 0.000029833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057252 RMS 0.000024216 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= -1.80D-05 DEPred=-6.40D-07 R= 2.80D+01 SS= 1.41D+00 RLast= 1.12D-02 DXNew= 8.4090D-02 3.3587D-02 Trust test= 2.80D+01 RLast= 1.12D-02 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00223 0.00501 0.00716 0.00779 0.04534 Eigenvalues --- 0.04990 0.04997 0.05452 0.05794 0.05830 Eigenvalues --- 0.05885 0.05943 0.06146 0.06265 0.07080 Eigenvalues --- 0.11136 0.13161 0.15124 0.15717 0.15836 Eigenvalues --- 0.16000 0.16004 0.16079 0.16602 0.18178 Eigenvalues --- 0.19153 0.22185 0.24092 0.27505 0.29404 Eigenvalues --- 0.31471 0.32986 0.35782 0.36937 0.37117 Eigenvalues --- 0.37228 0.37230 0.37232 0.37276 0.37413 Eigenvalues --- 0.37625 0.38173 0.41292 0.46305 0.51651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.69384512D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.04555 0.18327 0.15926 0.60613 0.00580 Iteration 1 RMS(Cart)= 0.00029581 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06082 -0.00004 0.00004 -0.00006 -0.00001 2.06080 R2 2.06069 -0.00002 0.00007 -0.00007 0.00000 2.06069 R3 2.06073 -0.00003 0.00005 -0.00006 0.00000 2.06073 R4 2.88001 -0.00003 0.00009 -0.00018 -0.00008 2.87992 R5 2.06077 0.00001 0.00002 0.00000 0.00001 2.06078 R6 2.06078 -0.00001 0.00003 -0.00002 0.00000 2.06078 R7 2.06079 0.00001 -0.00003 0.00003 0.00001 2.06079 R8 2.88005 0.00004 0.00001 -0.00002 0.00000 2.88005 R9 2.06073 0.00002 0.00001 0.00001 0.00002 2.06075 R10 2.06076 0.00002 0.00001 0.00001 0.00002 2.06077 R11 2.06080 -0.00002 0.00001 0.00000 0.00001 2.06080 R12 2.88014 0.00000 -0.00005 0.00001 -0.00004 2.88010 R13 2.06083 -0.00002 -0.00001 0.00002 0.00000 2.06083 R14 2.06083 -0.00002 0.00000 0.00002 0.00002 2.06085 R15 2.06081 -0.00002 0.00003 -0.00004 -0.00001 2.06080 R16 2.88024 -0.00003 0.00001 -0.00002 -0.00001 2.88023 A1 1.92132 0.00004 -0.00007 0.00021 0.00014 1.92146 A2 1.92150 0.00003 -0.00018 0.00023 0.00004 1.92154 A3 1.89974 -0.00002 0.00016 -0.00021 -0.00006 1.89968 A4 1.92150 0.00005 -0.00006 0.00014 0.00008 1.92157 A5 1.89971 -0.00006 0.00005 -0.00012 -0.00007 1.89964 A6 1.89964 -0.00004 0.00012 -0.00026 -0.00013 1.89951 A7 1.92126 -0.00001 -0.00005 0.00011 0.00006 1.92132 A8 1.92153 -0.00003 -0.00002 -0.00002 -0.00004 1.92149 A9 1.89969 -0.00002 0.00010 -0.00019 -0.00009 1.89960 A10 1.92157 -0.00004 -0.00001 -0.00003 -0.00004 1.92153 A11 1.89978 0.00005 -0.00002 0.00009 0.00007 1.89985 A12 1.89959 0.00006 0.00000 0.00003 0.00003 1.89962 A13 1.92151 -0.00005 -0.00001 0.00003 0.00002 1.92153 A14 1.92121 -0.00001 0.00008 -0.00007 0.00002 1.92123 A15 1.90011 0.00004 -0.00020 0.00024 0.00004 1.90016 A16 1.92128 -0.00001 0.00001 -0.00003 -0.00002 1.92126 A17 1.89971 0.00004 0.00001 0.00002 0.00004 1.89975 A18 1.89959 0.00000 0.00010 -0.00020 -0.00010 1.89950 A19 1.92115 0.00001 0.00006 -0.00008 -0.00001 1.92113 A20 1.92145 0.00001 -0.00001 0.00001 0.00000 1.92144 A21 1.89990 -0.00001 -0.00009 0.00016 0.00007 1.89997 A22 1.92141 -0.00001 -0.00004 0.00001 -0.00003 1.92137 A23 1.89965 0.00001 0.00003 0.00000 0.00003 1.89968 A24 1.89987 -0.00001 0.00006 -0.00011 -0.00005 1.89982 A25 1.91074 -0.00004 0.00003 -0.00010 -0.00007 1.91066 A26 1.91045 0.00000 0.00008 -0.00014 -0.00006 1.91039 A27 1.91052 0.00003 0.00003 0.00002 0.00004 1.91057 A28 1.91067 0.00004 -0.00004 0.00008 0.00004 1.91071 A29 1.91054 0.00000 0.00000 0.00003 0.00003 1.91056 A30 1.91089 -0.00004 -0.00010 0.00012 0.00003 1.91091 D1 -3.14109 0.00001 0.00015 0.00000 0.00015 -3.14094 D2 1.04770 -0.00002 0.00013 0.00005 0.00019 1.04789 D3 -1.04682 0.00001 0.00019 -0.00002 0.00017 -1.04666 D4 -1.04680 0.00002 0.00018 0.00006 0.00024 -1.04656 D5 -3.14120 -0.00001 0.00016 0.00011 0.00028 -3.14092 D6 1.04747 0.00002 0.00022 0.00004 0.00026 1.04772 D7 1.04763 0.00002 0.00021 0.00000 0.00021 1.04785 D8 -1.04676 -0.00001 0.00019 0.00006 0.00025 -1.04651 D9 -3.14128 0.00001 0.00025 -0.00002 0.00023 -3.14105 D10 1.04476 0.00001 0.00114 -0.00044 0.00070 1.04546 D11 3.13902 0.00002 0.00123 -0.00063 0.00060 3.13962 D12 -1.04950 0.00000 0.00109 -0.00041 0.00067 -1.04882 D13 3.13898 0.00001 0.00112 -0.00036 0.00076 3.13975 D14 -1.04995 0.00002 0.00122 -0.00055 0.00067 -1.04928 D15 1.04472 0.00000 0.00107 -0.00033 0.00074 1.04546 D16 -1.04967 0.00003 0.00110 -0.00032 0.00078 -1.04889 D17 1.04459 0.00003 0.00119 -0.00051 0.00068 1.04527 D18 3.13926 0.00002 0.00105 -0.00029 0.00076 3.14001 D19 3.14140 -0.00001 0.00012 -0.00038 -0.00027 3.14114 D20 1.04697 0.00001 0.00005 -0.00022 -0.00016 1.04681 D21 -1.04748 0.00000 0.00014 -0.00037 -0.00024 -1.04772 D22 -1.04704 -0.00002 0.00000 -0.00019 -0.00020 -1.04724 D23 -3.14147 0.00000 -0.00007 -0.00003 -0.00009 -3.14157 D24 1.04726 -0.00001 0.00002 -0.00018 -0.00017 1.04709 D25 1.04710 -0.00002 0.00007 -0.00033 -0.00026 1.04684 D26 -1.04733 0.00000 0.00001 -0.00016 -0.00015 -1.04748 D27 3.14140 0.00000 0.00009 -0.00032 -0.00023 3.14117 D28 -3.14117 0.00002 -0.00054 0.00056 0.00002 -3.14115 D29 -1.04678 -0.00001 -0.00049 0.00046 -0.00003 -1.04680 D30 1.04776 0.00002 -0.00059 0.00065 0.00005 1.04781 D31 -1.04704 0.00003 -0.00050 0.00057 0.00007 -1.04697 D32 1.04736 0.00000 -0.00045 0.00047 0.00002 1.04737 D33 -3.14129 0.00002 -0.00056 0.00065 0.00010 -3.14119 D34 1.04739 0.00001 -0.00050 0.00051 0.00001 1.04740 D35 -3.14140 -0.00002 -0.00045 0.00041 -0.00003 -3.14144 D36 -1.04686 0.00001 -0.00055 0.00060 0.00005 -1.04682 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001251 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-1.571183D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,17) 1.524 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0905 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5241 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0905 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5241 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0905 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0905 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5242 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0837 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.094 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8471 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0936 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8455 -DE/DX = -0.0001 ! ! A6 A(4,1,17) 108.8413 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0799 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0953 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8441 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0978 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8496 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8386 -DE/DX = 0.0001 ! ! A13 A(10,9,11) 110.0947 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0775 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8684 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.081 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8456 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8386 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0736 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0907 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8565 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0884 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.842 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8545 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4771 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4606 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4649 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4735 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4656 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4857 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -179.9713 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0288 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9785 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -59.9775 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -179.9774 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0153 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0249 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -59.975 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9823 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.8606 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.8526 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.1318 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.8504 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.1577 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 59.8579 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.1414 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.8506 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 179.8662 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9892 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9871 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0163 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -59.9911 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -179.9932 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0035 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9944 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0077 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.989 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -179.9758 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -59.9759 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0322 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -59.9908 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0091 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -179.9827 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.011 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -179.9891 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -59.9809 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955936 -1.105592 -0.000301 2 1 0 1.603604 -0.073539 -0.000817 3 1 0 1.603911 -1.621896 -0.893966 4 1 0 1.603587 -1.621317 0.893596 5 6 0 3.988193 -2.542356 0.000035 6 1 0 3.617303 -3.047160 -0.892620 7 1 0 5.078642 -2.530371 -0.002420 8 1 0 3.620989 -3.045753 0.895014 9 6 0 3.987436 -0.387095 1.244707 10 1 0 5.077872 -0.392856 1.235283 11 1 0 3.618081 0.638904 1.234416 12 1 0 3.617924 -0.909230 2.127931 13 6 0 3.988109 -0.387051 -1.244408 14 1 0 5.078589 -0.393175 -1.234357 15 1 0 3.618993 -0.909074 -2.127888 16 1 0 3.619150 0.639120 -1.234239 17 7 0 3.479970 -1.105533 0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090537 0.000000 3 H 1.090471 1.787491 0.000000 4 H 1.090492 1.787621 1.787562 0.000000 5 C 2.488847 3.432393 2.707635 2.707972 0.000000 6 H 2.706669 3.700367 2.466805 3.046087 1.090513 7 H 3.432388 4.255809 3.700532 3.702057 1.090517 8 H 2.708914 3.702217 3.049004 2.469601 1.090521 9 C 2.488630 2.707823 3.432179 2.707272 2.488847 10 H 3.432368 3.701411 4.255896 3.700881 2.708060 11 H 2.707494 2.468095 3.701095 3.046792 3.432360 12 H 2.707422 3.047529 3.700811 2.467429 2.707793 13 C 2.488740 2.707521 2.707776 3.432261 2.488770 14 H 3.432404 3.701258 3.701218 4.255838 2.707705 15 H 2.707582 3.047022 2.468043 3.701151 2.707762 16 H 2.707933 2.468124 3.047813 3.701317 3.432406 17 N 1.524034 2.141439 2.141370 2.141332 1.524058 6 7 8 9 10 6 H 0.000000 7 H 1.787467 0.000000 8 H 1.787638 1.787668 0.000000 9 C 3.432362 2.709186 2.706479 0.000000 10 H 3.702237 2.469996 3.045678 1.090492 0.000000 11 H 4.255743 3.702338 3.700257 1.090506 1.787602 12 H 3.700604 3.049621 2.466743 1.090526 1.787431 13 C 2.708769 2.706587 3.432288 2.489115 2.708594 14 H 3.048898 2.466835 3.700674 2.708581 2.469640 15 H 2.469271 3.045782 3.701802 3.432581 3.702124 16 H 3.702076 3.700427 4.255820 2.708122 3.048177 17 N 2.141403 2.141476 2.141339 1.524103 2.141738 11 12 13 14 15 11 H 0.000000 12 H 1.787481 0.000000 13 C 2.708149 3.432546 0.000000 14 H 3.048460 3.702004 1.090544 0.000000 15 H 3.701530 4.255819 1.090546 1.787448 0.000000 16 H 2.468654 3.701563 1.090532 1.787623 1.787600 17 N 2.141457 2.141382 1.524157 2.141671 2.141488 16 17 16 H 0.000000 17 N 2.141637 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 0.345953 0.945556 1.144011 2 1 0 0.611442 1.918430 0.728915 3 1 0 -0.522348 1.041249 1.796715 4 1 0 1.188593 0.532696 1.699599 5 6 0 -0.374311 -1.365259 0.564607 6 1 0 -1.235288 -1.249748 1.223844 7 1 0 -0.622260 -2.032344 -0.261678 8 1 0 0.474961 -1.760203 1.123170 9 6 0 1.205340 -0.144457 -0.921565 10 1 0 0.947526 -0.822516 -1.735777 11 1 0 1.464249 0.837340 -1.319365 12 1 0 2.040509 -0.548312 -0.348293 13 6 0 -1.176981 0.564168 -0.787062 14 1 0 -1.416232 -0.119731 -1.602125 15 1 0 -2.032684 0.663383 -0.118315 16 1 0 -0.898549 1.540015 -1.186382 17 7 0 0.000011 -0.000044 -0.000036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5410596 4.5404711 4.5398738 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64637 -10.40975 -10.40974 -10.40973 -10.40970 Alpha occ. eigenvalues -- -1.19417 -0.92675 -0.92673 -0.92670 -0.80945 Alpha occ. eigenvalues -- -0.69907 -0.69905 -0.69903 -0.62396 -0.62390 Alpha occ. eigenvalues -- -0.58335 -0.58333 -0.58332 -0.57900 -0.57899 Alpha occ. eigenvalues -- -0.57897 Alpha virt. eigenvalues -- -0.13374 -0.07532 -0.06919 -0.06918 -0.06914 Alpha virt. eigenvalues -- -0.02947 -0.02944 -0.02943 -0.00615 -0.00613 Alpha virt. eigenvalues -- -0.00582 -0.00579 -0.00577 0.03631 0.03632 Alpha virt. eigenvalues -- 0.03634 0.32038 0.32042 0.32044 0.32115 Alpha virt. eigenvalues -- 0.32119 0.36400 0.46988 0.46990 0.46993 Alpha virt. eigenvalues -- 0.61234 0.61238 0.61242 0.66708 0.66714 Alpha virt. eigenvalues -- 0.66715 0.69037 0.74523 0.78658 0.78671 Alpha virt. eigenvalues -- 0.78682 0.80668 0.80668 0.81249 0.81253 Alpha virt. eigenvalues -- 0.81255 0.88493 0.88496 0.88502 1.29437 Alpha virt. eigenvalues -- 1.29457 1.29471 1.61195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110364 0.377668 0.377660 0.377672 -0.046260 -0.002054 2 H 0.377668 0.479654 -0.022649 -0.022639 0.003735 0.000010 3 H 0.377660 -0.022649 0.479689 -0.022640 -0.002062 0.002977 4 H 0.377672 -0.022639 -0.022640 0.479665 -0.002043 -0.000367 5 C -0.046260 0.003735 -0.002062 -0.002043 5.110549 0.377659 6 H -0.002054 0.000010 0.002977 -0.000367 0.377659 0.479625 7 H 0.003734 -0.000176 0.000010 0.000009 0.377659 -0.022649 8 H -0.002052 0.000008 -0.000363 0.002962 0.377665 -0.022632 9 C -0.046295 -0.002052 0.003737 -0.002054 -0.046281 0.003735 10 H 0.003733 0.000009 -0.000176 0.000010 -0.002038 0.000009 11 H -0.002050 0.002968 0.000010 -0.000366 0.003735 -0.000176 12 H -0.002057 -0.000365 0.000009 0.002974 -0.002064 0.000009 13 C -0.046256 -0.002055 -0.002052 0.003736 -0.046286 -0.002052 14 H 0.003733 0.000010 0.000009 -0.000176 -0.002060 -0.000363 15 H -0.002055 -0.000365 0.002969 0.000010 -0.002042 0.002962 16 H -0.002049 0.002968 -0.000365 0.000009 0.003734 0.000008 17 N 0.162207 -0.032361 -0.032366 -0.032377 0.162246 -0.032364 7 8 9 10 11 12 1 C 0.003734 -0.002052 -0.046295 0.003733 -0.002050 -0.002057 2 H -0.000176 0.000008 -0.002052 0.000009 0.002968 -0.000365 3 H 0.000010 -0.000363 0.003737 -0.000176 0.000010 0.000009 4 H 0.000009 0.002962 -0.002054 0.000010 -0.000366 0.002974 5 C 0.377659 0.377665 -0.046281 -0.002038 0.003735 -0.002064 6 H -0.022649 -0.022632 0.003735 0.000009 -0.000176 0.000009 7 H 0.479598 -0.022626 -0.002054 0.002958 0.000008 -0.000362 8 H -0.022626 0.479613 -0.002049 -0.000368 0.000010 0.002978 9 C -0.002054 -0.002049 5.110555 0.377660 0.377655 0.377652 10 H 0.002958 -0.000368 0.377660 0.479535 -0.022624 -0.022648 11 H 0.000008 0.000010 0.377655 -0.022624 0.479610 -0.022649 12 H -0.000362 0.002978 0.377652 -0.022648 -0.022649 0.479667 13 C -0.002052 0.003736 -0.046243 -0.002047 -0.002051 0.003734 14 H 0.002977 0.000010 -0.002050 0.002960 -0.000364 0.000009 15 H -0.000368 0.000009 0.003733 0.000009 0.000009 -0.000176 16 H 0.000010 -0.000176 -0.002051 -0.000364 0.002966 0.000009 17 N -0.032351 -0.032377 0.162302 -0.032327 -0.032362 -0.032368 13 14 15 16 17 1 C -0.046256 0.003733 -0.002055 -0.002049 0.162207 2 H -0.002055 0.000010 -0.000365 0.002968 -0.032361 3 H -0.002052 0.000009 0.002969 -0.000365 -0.032366 4 H 0.003736 -0.000176 0.000010 0.000009 -0.032377 5 C -0.046286 -0.002060 -0.002042 0.003734 0.162246 6 H -0.002052 -0.000363 0.002962 0.000008 -0.032364 7 H -0.002052 0.002977 -0.000368 0.000010 -0.032351 8 H 0.003736 0.000010 0.000009 -0.000176 -0.032377 9 C -0.046243 -0.002050 0.003733 -0.002051 0.162302 10 H -0.002047 0.002960 0.000009 -0.000364 -0.032327 11 H -0.002051 -0.000364 0.000009 0.002966 -0.032362 12 H 0.003734 0.000009 -0.000176 0.000009 -0.032368 13 C 5.110532 0.377645 0.377647 0.377649 0.162294 14 H 0.377645 0.479613 -0.022656 -0.022627 -0.032337 15 H 0.377647 -0.022656 0.479647 -0.022640 -0.032364 16 H 0.377649 -0.022627 -0.022640 0.479600 -0.032351 17 N 0.162294 -0.032337 -0.032364 -0.032351 7.263852 Mulliken atomic charges: 1 1 C -0.265644 2 H 0.215632 3 H 0.215604 4 H 0.215615 5 C -0.265846 6 H 0.215662 7 H 0.215673 8 H 0.215652 9 C -0.265902 10 H 0.215707 11 H 0.215670 12 H 0.215646 13 C -0.265879 14 H 0.215666 15 H 0.215672 16 H 0.215668 17 N -0.524597 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.381207 5 C 0.381140 9 C 0.381122 13 C 0.381127 17 N -0.524597 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 453.5463 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0003 Z= -0.0006 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9776 YY= -25.9798 ZZ= -25.9820 XY= 0.0000 XZ= 0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0022 YY= 0.0000 ZZ= -0.0022 XY= 0.0000 XZ= 0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0510 YYY= -0.6603 ZZZ= 0.1744 XYY= -0.3221 XXY= 0.2106 XXZ= -0.9667 XZZ= 0.2683 YZZ= 0.4476 YYZ= 0.7827 XYZ= 0.5841 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.9340 YYYY= -175.6118 ZZZZ= -181.4890 XXXY= -4.3205 XXXZ= -1.2619 YYYX= 4.1881 YYYZ= -2.4775 ZZZX= 0.3145 ZZZY= 4.1041 XXYY= -61.0537 XXZZ= -55.1347 YYZZ= -56.4143 XXYZ= -1.6229 YYXZ= 0.9464 ZZXY= 0.1320 N-N= 2.115804458041D+02 E-N=-9.092759899437D+02 KE= 2.127890442048D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G\C4H12N1(1+)\SCAN-USER-1\19-Oct-2 012\0\\# opt b3lyp/6-31g geom=connectivity\\[N(CH3)4]_opt\\1,1\C,1.955 9360799,-1.1055924643,-0.0003014359\H,1.6036043788,-0.0735391161,-0.00 08168899\H,1.6039106944,-1.6218957801,-0.8939656021\H,1.6035870795,-1. 621316683,0.8935957932\C,3.9881933911,-2.5423559286,0.0000348103\H,3.6 173028779,-3.047159854,-0.8926195963\H,5.0786416219,-2.530370887,-0.00 24202913\H,3.6209890406,-3.0457526476,0.8950142666\C,3.9874364248,-0.3 870949198,1.2447073625\H,5.0778723609,-0.392856171,1.2352828732\H,3.61 80808915,0.6389044739,1.2344157149\H,3.6179243186,-0.909229772,2.12793 08081\C,3.9881090335,-0.3870508881,-1.244407677\H,5.0785893275,-0.3931 74936,-1.2343568026\H,3.6189934887,-0.909073996,-2.1278877352\H,3.6191 501443,0.6391197358,-1.234238536\N,3.479970346,-1.1055327363,0.0000330 616\\Version=EM64L-G09RevC.01\State=1-A\HF=-214.1082856\RMSD=8.833e-09 \RMSF=2.983e-05\Dipole=0.0002736,0.0000567,-0.0000449\Quadrupole=-0.00 06456,-0.0008669,0.0015124,-0.0009124,-0.0004116,0.0002208\PG=C01 [X(C 4H12N1)]\\@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 5 minutes 41.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 02:26:43 2012.