Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102663/Gau-15248.inp" -scrdir="/home/scan-user-1/run/102663/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15249. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 20-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8311231.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ NCH34 6-31G Optimisation ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.88282 1.32805 1.2574 H -1.23787 2.33742 1.25643 H -1.24109 0.82478 2.13105 H 0.18718 1.32634 1.25838 C -0.88284 -0.84984 0. H -1.23921 -1.35413 0.87384 H -1.23983 -1.35435 -0.87346 H 0.18716 -0.84985 -0.00038 C -2.93616 0.60211 0. H -3.29281 1.61092 0.00026 H -3.29283 0.09794 -0.87378 H -3.29283 0.09749 0.87352 C -0.88282 1.32805 -1.2574 H 0.18718 1.32821 -1.25731 H -1.23933 0.82354 -2.13106 H -1.23963 2.3368 -1.2575 N -1.39616 0.60209 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.8889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 179.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.1111 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9785 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9786 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9855 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9855 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9855 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0145 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0145 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9855 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9888 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0112 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9888 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9888 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0112 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0112 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9888 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882818 1.328051 1.257405 2 1 0 -1.237875 2.337424 1.256427 3 1 0 -1.241087 0.824782 2.131055 4 1 0 0.187180 1.326344 1.258384 5 6 0 -0.882845 -0.849838 0.000000 6 1 0 -1.239209 -1.354127 0.873840 7 1 0 -1.239826 -1.354345 -0.873463 8 1 0 0.187155 -0.849851 -0.000378 9 6 0 -2.936161 0.602113 0.000000 10 1 0 -3.292814 1.610923 0.000255 11 1 0 -3.292833 0.097936 -0.873779 12 1 0 -3.292834 0.097494 0.873524 13 6 0 -0.882818 1.328051 -1.257405 14 1 0 0.187182 1.328208 -1.257306 15 1 0 -1.239330 0.823538 -2.131056 16 1 0 -1.239634 2.336804 -1.257504 17 7 0 -1.396161 0.602094 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 3.444313 2.733877 2.732078 0.000000 6 H 2.732803 3.711323 2.515599 3.060618 1.070000 7 H 3.444314 4.262111 3.711566 3.710419 1.070000 8 H 2.733151 3.710659 3.063866 2.514022 1.070000 9 C 2.514809 2.733878 2.732078 3.444313 2.514810 10 H 2.732860 2.515661 3.060704 3.711365 3.444314 11 H 3.444314 3.711595 3.710390 4.262112 2.733095 12 H 2.733095 3.063782 2.513960 3.710618 2.732861 13 C 2.514810 2.732078 3.444314 2.733879 2.514809 14 H 2.732887 3.060745 3.711385 2.515690 2.733068 15 H 3.444314 3.710377 4.262111 3.711610 2.732886 16 H 2.733069 2.513932 3.710599 3.063742 3.444314 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 2.733151 2.732804 3.444314 0.000000 10 H 3.711060 3.710925 4.262112 1.070000 0.000000 11 H 3.062683 2.514748 3.710990 1.070000 1.747303 12 H 2.514871 3.061803 3.710995 1.070000 1.747303 13 C 3.444314 2.733151 2.732804 2.514809 2.733095 14 H 3.710970 3.062642 2.514719 3.444314 3.711032 15 H 3.711014 2.514899 3.061843 2.733068 3.062558 16 H 4.262112 3.711074 3.710911 2.732887 2.514839 17 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732860 3.444314 0.000000 14 H 3.710952 4.262112 1.070000 0.000000 15 H 2.514780 3.710999 1.070000 1.747303 0.000000 16 H 3.061928 3.710986 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 -0.880956 -0.184784 -1.249548 2 1 0 -1.667914 0.540152 -1.241504 3 1 0 -0.284955 -0.054476 -2.128583 4 1 0 -1.302093 -1.168418 -1.246750 5 6 0 1.130990 -1.045160 -0.010156 6 1 0 1.727175 -0.917004 -0.889383 7 1 0 1.743303 -0.916530 0.857845 8 1 0 0.708309 -2.028126 -0.005988 9 6 0 0.608349 1.414737 -0.005456 10 1 0 -0.177471 2.140919 0.001346 11 1 0 1.220241 1.543213 0.862866 12 1 0 1.204962 1.543046 -0.884370 13 6 0 -0.858383 -0.184794 1.265160 14 1 0 -1.281225 -1.167693 1.268854 15 1 0 -0.246248 -0.056597 2.133352 16 1 0 -1.644084 0.541514 1.272315 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242935771 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.41D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.175558935 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64892 -10.40918 -10.40918 -10.40918 -10.40916 Alpha occ. eigenvalues -- -1.17609 -0.92245 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62283 -0.62283 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02728 -0.00421 -0.00421 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29126 Alpha virt. eigenvalues -- 0.29126 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55071 0.55071 0.55071 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63064 0.67941 0.67941 0.67941 0.68891 Alpha virt. eigenvalues -- 0.73890 0.74434 0.74434 0.74434 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25415 1.25415 1.25415 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56840 1.58956 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66322 Alpha virt. eigenvalues -- 1.66322 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89539 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94453 1.95061 1.95061 1.95061 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12428 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70666 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26952 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35691 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28930 4.32960 4.32960 4.32961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904609 0.392626 0.392625 0.392625 -0.041131 -0.002397 2 H 0.392626 0.496424 -0.024313 -0.024313 0.003393 0.000004 3 H 0.392625 -0.024313 0.496426 -0.024315 -0.002402 0.002699 4 H 0.392625 -0.024313 -0.024315 0.496427 -0.002405 -0.000332 5 C -0.041131 0.003393 -0.002402 -0.002405 4.904574 0.392627 6 H -0.002397 0.000004 0.002699 -0.000332 0.392627 0.496436 7 H 0.003393 -0.000165 0.000003 0.000004 0.392626 -0.024317 8 H -0.002411 0.000004 -0.000328 0.002707 0.392626 -0.024315 9 C -0.041133 -0.002402 -0.002406 0.003393 -0.041132 -0.002405 10 H -0.002396 0.002698 -0.000332 0.000004 0.003393 0.000004 11 H 0.003393 0.000003 0.000004 -0.000165 -0.002406 -0.000330 12 H -0.002411 -0.000329 0.002708 0.000004 -0.002402 0.002703 13 C -0.041133 -0.002406 0.003393 -0.002402 -0.041133 0.003393 14 H -0.002396 -0.000332 0.000004 0.002698 -0.002405 0.000004 15 H 0.003393 0.000004 -0.000165 0.000003 -0.002401 0.000004 16 H -0.002411 0.002708 0.000004 -0.000329 0.003393 -0.000165 17 N 0.240170 -0.026902 -0.026904 -0.026905 0.240160 -0.026906 7 8 9 10 11 12 1 C 0.003393 -0.002411 -0.041133 -0.002396 0.003393 -0.002411 2 H -0.000165 0.000004 -0.002402 0.002698 0.000003 -0.000329 3 H 0.000003 -0.000328 -0.002406 -0.000332 0.000004 0.002708 4 H 0.000004 0.002707 0.003393 0.000004 -0.000165 0.000004 5 C 0.392626 0.392626 -0.041132 0.003393 -0.002406 -0.002402 6 H -0.024317 -0.024315 -0.002405 0.000004 -0.000330 0.002703 7 H 0.496436 -0.024314 -0.002402 0.000004 0.002703 -0.000331 8 H -0.024314 0.496435 0.003393 -0.000165 0.000004 0.000004 9 C -0.002402 0.003393 4.904599 0.392626 0.392626 0.392625 10 H 0.000004 -0.000165 0.392626 0.496429 -0.024315 -0.024314 11 H 0.002703 0.000004 0.392626 -0.024315 0.496428 -0.024313 12 H -0.000331 0.000004 0.392625 -0.024314 -0.024313 0.496428 13 C -0.002405 -0.002403 -0.041132 -0.002405 -0.002402 0.003393 14 H -0.000330 0.002703 0.003393 0.000004 0.000004 -0.000165 15 H 0.002703 -0.000331 -0.002406 -0.000330 0.002703 0.000004 16 H 0.000004 0.000004 -0.002403 0.002703 -0.000331 0.000004 17 N -0.026904 -0.026900 0.240168 -0.026906 -0.026903 -0.026902 13 14 15 16 17 1 C -0.041133 -0.002396 0.003393 -0.002411 0.240170 2 H -0.002406 -0.000332 0.000004 0.002708 -0.026902 3 H 0.003393 0.000004 -0.000165 0.000004 -0.026904 4 H -0.002402 0.002698 0.000003 -0.000329 -0.026905 5 C -0.041133 -0.002405 -0.002401 0.003393 0.240160 6 H 0.003393 0.000004 0.000004 -0.000165 -0.026906 7 H -0.002405 -0.000330 0.002703 0.000004 -0.026904 8 H -0.002403 0.002703 -0.000331 0.000004 -0.026900 9 C -0.041132 0.003393 -0.002406 -0.002403 0.240168 10 H -0.002405 0.000004 -0.000330 0.002703 -0.026906 11 H -0.002402 0.000004 0.002703 -0.000331 -0.026903 12 H 0.003393 -0.000165 0.000004 0.000004 -0.026902 13 C 4.904610 0.392626 0.392625 0.392625 0.240169 14 H 0.392626 0.496426 -0.024316 -0.024313 -0.026906 15 H 0.392625 -0.024316 0.496427 -0.024312 -0.026904 16 H 0.392625 -0.024313 -0.024312 0.496425 -0.026900 17 N 0.240169 -0.026906 -0.026904 -0.026900 6.781734 Mulliken charges: 1 1 C -0.195014 2 H 0.183298 3 H 0.183300 4 H 0.183300 5 C -0.194972 6 H 0.183293 7 H 0.183291 8 H 0.183288 9 C -0.195002 10 H 0.183299 11 H 0.183297 12 H 0.183296 13 C -0.195012 14 H 0.183302 15 H 0.183300 16 H 0.183296 17 N -0.419561 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354885 5 C 0.354900 9 C 0.354889 13 C 0.354886 17 N -0.419561 Electronic spatial extent (au): = 457.7302 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4229 YY= -25.4229 ZZ= -25.4229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2412 YYY= 1.1419 ZZZ= 0.0503 XYY= 1.6359 XXY= -0.7441 XXZ= -0.0351 XZZ= -1.8773 YZZ= -0.3976 YYZ= -0.0152 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.6222 YYYY= -172.4765 ZZZZ= -173.2876 XXXY= -3.8149 XXXZ= 0.1535 YYYX= 1.7752 YYYZ= -0.0108 ZZZX= -0.0773 ZZZY= -0.0606 XXYY= -55.6716 XXZZ= -54.8604 YYZZ= -64.0063 XXYZ= 0.0714 YYXZ= -0.0762 ZZXY= 2.0399 N-N= 2.108242935771D+02 E-N=-9.072956358895D+02 KE= 2.121355858302D+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 -0.007597704 -0.010734411 -0.018603981 2 1 -0.006317909 0.013075855 -0.002807637 3 1 -0.006351226 -0.008946122 0.009921012 4 1 0.014435218 -0.001631487 -0.002786120 5 6 -0.007596430 0.021491728 0.000001369 6 1 -0.006331012 -0.004106827 0.012721464 7 1 -0.006340571 -0.004109553 -0.012714587 8 1 0.014430455 0.003234896 -0.000005210 9 6 0.022786039 0.000003184 -0.000001082 10 1 -0.001763125 0.014688635 0.000003906 11 1 -0.001766247 -0.007339549 -0.012720566 12 1 -0.001766175 -0.007346959 0.012715603 13 6 -0.007595274 -0.010739544 0.018605998 14 1 0.014436219 -0.001610792 0.002798258 15 1 -0.006331118 -0.008960448 -0.009920795 16 1 -0.006337668 0.013069215 0.002794742 17 7 0.000006529 -0.000037821 -0.000002376 ------------------------------------------------------------------- Cartesian Forces: Max 0.022786039 RMS 0.009602433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017511859 RMS 0.006967097 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.21092782D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03879526 RMS(Int)= 0.00033584 Iteration 2 RMS(Cart)= 0.00044854 RMS(Int)= 0.00010720 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R2 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R3 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R4 2.91018 -0.01748 0.00000 -0.05881 -0.05881 2.85137 R5 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R6 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R7 2.02201 0.01443 0.00000 0.03754 0.03754 2.05954 R8 2.91018 -0.01751 0.00000 -0.05890 -0.05890 2.85127 R9 2.02201 0.01444 0.00000 0.03756 0.03756 2.05956 R10 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R11 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R12 2.91018 -0.01749 0.00000 -0.05883 -0.05883 2.85135 R13 2.02201 0.01444 0.00000 0.03756 0.03756 2.05956 R14 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R15 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R16 2.91018 -0.01749 0.00000 -0.05882 -0.05882 2.85136 A1 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A2 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A3 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A4 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A5 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A6 1.91063 -0.00326 0.00000 -0.01896 -0.01916 1.89148 A7 1.91063 0.00327 0.00000 0.01900 0.01879 1.92943 A8 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A9 1.91063 -0.00327 0.00000 -0.01900 -0.01920 1.89143 A10 1.91063 0.00327 0.00000 0.01901 0.01880 1.92944 A11 1.91063 -0.00327 0.00000 -0.01901 -0.01920 1.89143 A12 1.91063 -0.00327 0.00000 -0.01899 -0.01919 1.89145 A13 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A14 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A15 1.91063 -0.00327 0.00000 -0.01902 -0.01921 1.89142 A16 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A17 1.91063 -0.00326 0.00000 -0.01896 -0.01916 1.89147 A18 1.91063 -0.00326 0.00000 -0.01896 -0.01916 1.89148 A19 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A20 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A21 1.91063 -0.00326 0.00000 -0.01896 -0.01916 1.89147 A22 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A23 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A24 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A25 1.91063 0.00000 0.00000 0.00002 0.00002 1.91066 A26 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91060 A27 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A28 1.91063 0.00000 0.00000 0.00003 0.00003 1.91067 A29 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A30 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 D1 3.13965 0.00000 0.00000 0.00036 0.00036 3.14001 D2 -1.04914 0.00001 0.00000 0.00039 0.00039 -1.04874 D3 1.04526 0.00000 0.00000 0.00033 0.00033 1.04559 D4 -1.04914 0.00000 0.00000 0.00035 0.00035 -1.04878 D5 1.04526 0.00001 0.00000 0.00039 0.00039 1.04565 D6 3.13965 0.00000 0.00000 0.00032 0.00033 3.13998 D7 1.04526 0.00000 0.00000 0.00035 0.00035 1.04561 D8 3.13965 0.00001 0.00000 0.00039 0.00039 3.14004 D9 -1.04914 0.00000 0.00000 0.00033 0.00033 -1.04881 D10 1.04682 0.00000 0.00000 -0.00001 -0.00001 1.04681 D11 -1.04757 0.00000 0.00000 0.00000 0.00000 -1.04758 D12 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D13 3.14122 0.00000 0.00000 -0.00002 -0.00002 3.14120 D14 1.04682 0.00000 0.00000 -0.00002 -0.00002 1.04681 D15 -1.04757 0.00000 0.00000 -0.00001 -0.00001 -1.04759 D16 -1.04757 0.00000 0.00000 -0.00001 -0.00001 -1.04758 D17 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D18 1.04682 0.00000 0.00000 -0.00001 -0.00001 1.04682 D19 1.04694 0.00000 0.00000 -0.00005 -0.00005 1.04689 D20 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14132 D21 -1.04745 0.00000 0.00000 0.00000 0.00000 -1.04745 D22 3.14134 0.00000 0.00000 -0.00007 -0.00007 3.14127 D23 -1.04745 0.00000 0.00000 -0.00004 -0.00004 -1.04749 D24 1.04694 0.00000 0.00000 -0.00001 -0.00001 1.04693 D25 -1.04745 0.00000 0.00000 -0.00005 -0.00005 -1.04750 D26 1.04694 0.00000 0.00000 -0.00002 -0.00002 1.04693 D27 3.14134 0.00000 0.00000 0.00001 0.00001 3.14135 D28 1.04700 0.00000 0.00000 -0.00001 -0.00001 1.04699 D29 -1.04739 0.00000 0.00000 -0.00004 -0.00004 -1.04744 D30 3.14140 0.00000 0.00000 -0.00008 -0.00008 3.14132 D31 3.14140 0.00000 0.00000 -0.00002 -0.00002 3.14138 D32 1.04700 0.00000 0.00000 -0.00005 -0.00005 1.04696 D33 -1.04739 0.00000 0.00000 -0.00008 -0.00008 -1.04747 D34 -1.04739 0.00000 0.00000 -0.00002 -0.00002 -1.04741 D35 3.14140 0.00000 0.00000 -0.00005 -0.00005 3.14135 D36 1.04700 0.00000 0.00000 -0.00008 -0.00008 1.04692 Item Value Threshold Converged? Maximum Force 0.017512 0.000450 NO RMS Force 0.006967 0.000300 NO Maximum Displacement 0.094915 0.001800 NO RMS Displacement 0.039163 0.001200 NO Predicted change in Energy=-6.293189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893200 1.313365 1.231987 2 1 0 -1.264917 2.337709 1.213043 3 1 0 -1.267639 0.786737 2.109642 4 1 0 0.196471 1.301488 1.214750 5 6 0 -0.893245 -0.820504 0.000016 6 1 0 -1.266034 -1.316613 0.895962 7 1 0 -1.266667 -1.316853 -0.895532 8 1 0 0.196419 -0.799625 -0.000369 9 6 0 -2.905015 0.602141 -0.000015 10 1 0 -3.248435 1.636495 0.000260 11 1 0 -3.248577 0.085261 -0.895905 12 1 0 -3.248598 0.084774 0.895584 13 6 0 -0.893171 1.313338 -1.231986 14 1 0 0.196502 1.303092 -1.213777 15 1 0 -1.266048 0.785601 -2.109639 16 1 0 -1.266427 2.337142 -1.214021 17 7 0 -1.396147 0.602049 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089869 0.000000 3 H 1.089871 1.791483 0.000000 4 H 1.089872 1.791483 1.791485 0.000000 5 C 2.463970 3.403511 2.678417 2.676922 0.000000 6 H 2.677443 3.668053 2.428395 3.015791 1.089869 7 H 3.403508 4.219232 3.668264 3.667394 1.089868 8 H 2.677815 3.667525 3.018634 2.427177 1.089864 9 C 2.463954 2.678363 2.676888 3.403521 2.463968 10 H 2.677442 2.428351 3.015814 3.668050 3.403493 11 H 3.403522 3.668254 3.667355 4.219292 2.677811 12 H 2.677779 3.018524 2.427115 3.667528 2.677547 13 C 2.463973 2.676883 3.403529 2.678429 2.463963 14 H 2.677558 3.015897 3.668166 2.428528 2.677779 15 H 3.403530 3.667323 4.219281 3.668333 2.677536 16 H 2.677755 2.427065 3.667491 3.018539 3.403510 17 N 1.508881 2.121607 2.121607 2.121619 1.508830 6 7 8 9 10 6 H 0.000000 7 H 1.791494 0.000000 8 H 1.791495 1.791497 0.000000 9 C 2.677807 2.677438 3.403504 0.000000 10 H 3.667839 3.667713 4.219206 1.089874 0.000000 11 H 3.017700 2.427734 3.667833 1.089871 1.791491 12 H 2.427848 3.016738 3.667837 1.089870 1.791492 13 C 3.403503 2.677799 2.677442 2.463954 2.677709 14 H 3.667814 3.017657 2.427710 3.403521 3.667783 15 H 3.667825 2.427833 3.016748 2.677757 3.017541 16 H 4.219236 3.667849 3.667720 2.677501 2.427703 17 N 2.121542 2.121539 2.121545 1.508868 2.121568 11 12 13 14 15 11 H 0.000000 12 H 1.791489 0.000000 13 C 2.677510 3.403522 0.000000 14 H 3.667795 4.219291 1.089873 0.000000 15 H 2.427765 3.667837 1.089871 1.791485 0.000000 16 H 3.016800 3.667778 1.089870 1.791485 1.791483 17 N 2.121605 2.121607 1.508876 2.121614 2.121601 16 17 16 H 0.000000 17 N 2.121608 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 -1.292665 -0.008423 0.778219 2 1 0 -1.512558 1.012479 1.090023 3 1 0 -2.081679 -0.388616 0.129583 4 1 0 -1.166682 -0.654858 1.646591 5 6 0 0.329725 -1.404277 -0.442679 6 1 0 -0.482987 -1.765622 -1.072556 7 1 0 1.264535 -1.377436 -1.002341 8 1 0 0.432811 -2.028835 0.444510 9 6 0 -0.147920 0.887517 -1.211233 10 1 0 -0.385759 1.895412 -0.871518 11 1 0 0.794199 0.880872 -1.759125 12 1 0 -0.953238 0.492504 -1.830298 13 6 0 1.110858 0.525188 0.875695 14 1 0 1.201943 -0.127656 1.743636 15 1 0 2.034453 0.523375 0.297088 16 1 0 0.854917 1.538579 1.184481 17 7 0 0.000008 -0.000033 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6304005 4.6303770 4.6303485 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3530059797 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.97D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.715294 0.252806 -0.642211 0.109584 Ang= 88.67 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181109099 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000840564 -0.001198964 -0.002074139 2 1 0.000640950 0.000332060 0.001254689 3 1 0.000651462 0.000912027 0.000915797 4 1 0.000097906 0.000724180 0.001240026 5 6 -0.000857548 0.002397132 0.000002189 6 1 0.000650908 -0.001257266 -0.000335216 7 1 0.000648037 -0.001255415 0.000333885 8 1 0.000106082 -0.001450138 0.000001414 9 6 0.002540362 0.000009915 -0.000008489 10 1 -0.001399373 -0.000390583 -0.000002130 11 1 -0.001389789 0.000192312 0.000338177 12 1 -0.001392178 0.000196198 -0.000333679 13 6 -0.000839347 -0.001200802 0.002075655 14 1 0.000099306 0.000722605 -0.001248466 15 1 0.000650508 0.000912214 -0.000917735 16 1 0.000646407 0.000334799 -0.001250221 17 7 -0.000013129 0.000019724 0.000008241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002540362 RMS 0.000999999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001658636 RMS 0.000899749 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.55D-03 DEPred=-6.29D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9558D-01 Trust test= 8.82D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04733 0.04734 0.05919 0.05919 0.05919 Eigenvalues --- 0.05919 0.05919 0.05919 0.05919 0.05919 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 0.17409 0.28519 Eigenvalues --- 0.28519 0.28519 0.30319 0.36402 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=-2.42023320D-04 EMin= 2.29999882D-03 Quartic linear search produced a step of -0.07894. Iteration 1 RMS(Cart)= 0.00804775 RMS(Int)= 0.00002884 Iteration 2 RMS(Cart)= 0.00002550 RMS(Int)= 0.00001236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00007 -0.00296 0.00408 0.00111 2.06067 R2 2.05956 0.00007 -0.00296 0.00408 0.00112 2.06067 R3 2.05956 0.00007 -0.00296 0.00408 0.00111 2.06067 R4 2.85137 0.00164 0.00464 -0.00088 0.00376 2.85513 R5 2.05955 0.00007 -0.00296 0.00408 0.00112 2.06067 R6 2.05955 0.00008 -0.00296 0.00409 0.00112 2.06067 R7 2.05954 0.00008 -0.00296 0.00409 0.00113 2.06067 R8 2.85127 0.00166 0.00465 -0.00082 0.00383 2.85510 R9 2.05956 0.00007 -0.00296 0.00407 0.00111 2.06067 R10 2.05956 0.00007 -0.00296 0.00407 0.00111 2.06066 R11 2.05956 0.00007 -0.00296 0.00408 0.00111 2.06067 R12 2.85135 0.00164 0.00464 -0.00087 0.00377 2.85512 R13 2.05956 0.00007 -0.00296 0.00408 0.00111 2.06067 R14 2.05956 0.00007 -0.00296 0.00409 0.00112 2.06068 R15 2.05956 0.00007 -0.00296 0.00408 0.00112 2.06067 R16 2.85136 0.00164 0.00464 -0.00086 0.00378 2.85514 A1 1.92940 -0.00149 -0.00148 -0.00654 -0.00805 1.92136 A2 1.92940 -0.00148 -0.00148 -0.00652 -0.00803 1.92137 A3 1.89146 0.00155 0.00151 0.00684 0.00834 1.89980 A4 1.92940 -0.00148 -0.00148 -0.00652 -0.00803 1.92138 A5 1.89146 0.00155 0.00151 0.00684 0.00833 1.89979 A6 1.89148 0.00154 0.00151 0.00676 0.00825 1.89972 A7 1.92943 -0.00149 -0.00148 -0.00657 -0.00808 1.92135 A8 1.92943 -0.00150 -0.00148 -0.00659 -0.00809 1.92134 A9 1.89143 0.00156 0.00152 0.00688 0.00838 1.89981 A10 1.92944 -0.00149 -0.00148 -0.00657 -0.00808 1.92136 A11 1.89143 0.00156 0.00152 0.00684 0.00834 1.89977 A12 1.89145 0.00156 0.00151 0.00686 0.00835 1.89980 A13 1.92941 -0.00149 -0.00148 -0.00654 -0.00804 1.92137 A14 1.92941 -0.00149 -0.00148 -0.00655 -0.00805 1.92136 A15 1.89142 0.00156 0.00152 0.00690 0.00839 1.89981 A16 1.92941 -0.00148 -0.00148 -0.00654 -0.00805 1.92137 A17 1.89147 0.00155 0.00151 0.00679 0.00828 1.89975 A18 1.89148 0.00155 0.00151 0.00680 0.00829 1.89977 A19 1.92940 -0.00149 -0.00148 -0.00655 -0.00806 1.92135 A20 1.92940 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A21 1.89147 0.00155 0.00151 0.00681 0.00830 1.89978 A22 1.92940 -0.00149 -0.00148 -0.00653 -0.00803 1.92137 A23 1.89146 0.00155 0.00151 0.00684 0.00833 1.89979 A24 1.89147 0.00155 0.00151 0.00682 0.00831 1.89978 A25 1.91066 0.00000 0.00000 -0.00002 -0.00002 1.91064 A26 1.91060 0.00001 0.00000 0.00006 0.00007 1.91067 A27 1.91062 0.00000 0.00000 -0.00002 -0.00002 1.91060 A28 1.91067 0.00000 0.00000 -0.00001 -0.00001 1.91065 A29 1.91065 0.00000 0.00000 -0.00003 -0.00003 1.91062 A30 1.91061 0.00000 0.00000 0.00002 0.00002 1.91063 D1 3.14001 0.00000 -0.00003 0.00171 0.00168 -3.14149 D2 -1.04874 0.00000 -0.00003 0.00172 0.00169 -1.04705 D3 1.04559 0.00001 -0.00003 0.00178 0.00175 1.04734 D4 -1.04878 0.00000 -0.00003 0.00173 0.00170 -1.04708 D5 1.04565 0.00000 -0.00003 0.00174 0.00171 1.04736 D6 3.13998 0.00001 -0.00003 0.00179 0.00177 -3.14144 D7 1.04561 0.00000 -0.00003 0.00172 0.00169 1.04730 D8 3.14004 0.00000 -0.00003 0.00173 0.00170 -3.14144 D9 -1.04881 0.00001 -0.00003 0.00178 0.00176 -1.04705 D10 1.04681 0.00000 0.00000 -0.00001 -0.00001 1.04681 D11 -1.04758 0.00000 0.00000 -0.00007 -0.00007 -1.04764 D12 3.14122 0.00000 0.00000 -0.00007 -0.00006 3.14115 D13 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D14 1.04681 0.00000 0.00000 -0.00006 -0.00006 1.04675 D15 -1.04759 0.00000 0.00000 -0.00006 -0.00006 -1.04764 D16 -1.04758 0.00000 0.00000 -0.00001 -0.00001 -1.04759 D17 3.14121 0.00000 0.00000 -0.00007 -0.00007 3.14114 D18 1.04682 0.00000 0.00000 -0.00007 -0.00006 1.04675 D19 1.04689 0.00000 0.00000 0.00053 0.00053 1.04743 D20 3.14132 0.00000 0.00000 0.00054 0.00054 -3.14133 D21 -1.04745 0.00000 0.00000 0.00051 0.00051 -1.04694 D22 3.14127 0.00000 0.00001 0.00055 0.00056 -3.14136 D23 -1.04749 0.00000 0.00000 0.00056 0.00057 -1.04692 D24 1.04693 0.00000 0.00000 0.00053 0.00053 1.04746 D25 -1.04750 0.00000 0.00000 0.00051 0.00052 -1.04698 D26 1.04693 0.00000 0.00000 0.00052 0.00052 1.04745 D27 3.14135 0.00000 0.00000 0.00049 0.00049 -3.14135 D28 1.04699 0.00000 0.00000 -0.00063 -0.00062 1.04636 D29 -1.04744 0.00000 0.00000 -0.00057 -0.00057 -1.04800 D30 3.14132 0.00000 0.00001 -0.00055 -0.00054 3.14078 D31 3.14138 -0.00001 0.00000 -0.00063 -0.00063 3.14075 D32 1.04696 0.00000 0.00000 -0.00058 -0.00057 1.04638 D33 -1.04747 0.00000 0.00001 -0.00056 -0.00055 -1.04803 D34 -1.04741 0.00000 0.00000 -0.00061 -0.00061 -1.04802 D35 3.14135 0.00000 0.00000 -0.00055 -0.00055 3.14080 D36 1.04692 0.00000 0.00001 -0.00053 -0.00053 1.04639 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.021135 0.001800 NO RMS Displacement 0.008054 0.001200 NO Predicted change in Energy=-1.630340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892472 1.314242 1.233646 2 1 0 -1.261424 2.340336 1.223454 3 1 0 -1.261517 0.792337 2.117122 4 1 0 0.197922 1.308211 1.223311 5 6 0 -0.892800 -0.822444 0.000031 6 1 0 -1.261600 -1.326452 0.893938 7 1 0 -1.262245 -1.326650 -0.893498 8 1 0 0.197600 -0.810809 -0.000352 9 6 0 -2.907050 0.602362 -0.000092 10 1 0 -3.259200 1.634397 -0.000374 11 1 0 -3.259356 0.086203 -0.893711 12 1 0 -3.259501 0.086648 0.893731 13 6 0 -0.892346 1.314237 -1.233567 14 1 0 0.198050 1.308851 -1.222820 15 1 0 -1.260720 0.791917 -2.117079 16 1 0 -1.261884 2.340127 -1.223757 17 7 0 -1.396186 0.602086 0.000018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090458 0.000000 3 H 1.090462 1.787440 0.000000 4 H 1.090460 1.787449 1.787452 0.000000 5 C 2.467232 3.411133 2.688038 2.688081 0.000000 6 H 2.687921 3.681564 2.446517 3.029875 1.090461 7 H 3.411126 4.234179 3.681568 3.681775 1.090462 8 H 2.688280 3.681870 3.030313 2.446957 1.090462 9 C 2.467267 2.688066 2.688209 3.411127 2.467241 10 H 2.688254 2.446878 3.030444 3.681779 3.411146 11 H 3.411139 3.681743 3.681726 4.234131 2.687937 12 H 2.688003 3.029874 2.446759 3.681660 2.688201 13 C 2.467213 2.688131 3.411126 2.687931 2.467219 14 H 2.687655 3.029567 3.681349 2.446131 2.688446 15 H 3.411128 3.681951 4.234201 3.681359 2.687692 16 H 2.688445 2.447210 3.682000 3.030516 3.411120 17 N 1.510871 2.129898 2.129896 2.129845 1.510855 6 7 8 9 10 6 H 0.000000 7 H 1.787436 0.000000 8 H 1.787430 1.787442 0.000000 9 C 2.688330 2.687870 3.411144 0.000000 10 H 3.681959 3.681480 4.234206 1.090461 0.000000 11 H 3.030233 2.446346 3.681477 1.090456 1.787444 12 H 2.447133 3.029955 3.681897 1.090459 1.787442 13 C 3.411138 2.688263 2.687866 2.467237 2.687985 14 H 3.681856 3.030970 2.446914 3.411134 3.681431 15 H 3.681536 2.446524 3.029185 2.688488 3.030534 16 H 4.234197 3.681620 3.681740 2.687704 2.446220 17 N 2.129897 2.129867 2.129888 1.510864 2.129904 11 12 13 14 15 11 H 0.000000 12 H 1.787441 0.000000 13 C 2.688179 3.411128 0.000000 14 H 3.681962 4.234174 1.090462 0.000000 15 H 2.447286 3.682052 1.090464 1.787437 0.000000 16 H 3.029686 3.681358 1.090461 1.787439 1.787451 17 N 2.129858 2.129869 1.510876 2.129891 2.129904 16 17 16 H 0.000000 17 N 2.129894 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 -0.973073 0.572283 -1.004168 2 1 0 -0.928797 1.660813 -0.956818 3 1 0 -0.693527 0.229109 -2.000759 4 1 0 -1.977623 0.227234 -0.757345 5 6 0 -0.049851 -1.509070 -0.053977 6 1 0 0.221714 -1.834882 -1.058569 7 1 0 0.655832 -1.911123 0.673671 8 1 0 -1.061978 -1.836923 0.185231 9 6 0 1.397793 0.469815 -0.328962 10 1 0 1.422386 1.559186 -0.286875 11 1 0 2.091131 0.051082 0.401133 12 1 0 1.657670 0.127803 -1.331256 13 6 0 -0.374874 0.466986 1.387110 14 1 0 -1.384727 0.123448 1.613575 15 1 0 0.332678 0.047828 2.103203 16 1 0 -0.334848 1.556357 1.414923 17 7 0 0.000017 -0.000002 -0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102414 4.6101795 4.6101429 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9403504475 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.03D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.774328 0.045974 0.597608 0.202896 Ang= 78.51 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181269783 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231849 -0.000325119 -0.000562181 2 1 0.000099839 -0.000194161 0.000047692 3 1 0.000097791 0.000141825 -0.000144961 4 1 -0.000216518 0.000031878 0.000053703 5 6 -0.000228213 0.000640057 -0.000001131 6 1 0.000094114 0.000054836 -0.000191511 7 1 0.000102080 0.000050921 0.000191985 8 1 -0.000213298 -0.000054230 -0.000000463 9 6 0.000680048 -0.000007771 0.000008685 10 1 0.000018031 -0.000223039 0.000002209 11 1 0.000016340 0.000109745 0.000189481 12 1 0.000023461 0.000108455 -0.000193646 13 6 -0.000225907 -0.000321777 0.000551944 14 1 -0.000220672 0.000019855 -0.000045268 15 1 0.000091786 0.000141384 0.000149808 16 1 0.000098334 -0.000193342 -0.000049712 17 7 0.000014632 0.000020484 -0.000006631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680048 RMS 0.000219520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747735 RMS 0.000185769 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.61D-04 DEPred=-1.63D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 8.4853D-01 1.2421D-01 Trust test= 9.86D-01 RLast= 4.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04734 0.04734 0.05830 0.05830 0.05830 Eigenvalues --- 0.05830 0.05830 0.05830 0.05831 0.05831 Eigenvalues --- 0.14384 0.14384 0.15102 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.28519 Eigenvalues --- 0.28519 0.28519 0.34514 0.37206 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.11169112D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99023 0.00977 Iteration 1 RMS(Cart)= 0.00098084 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00022 -0.00001 -0.00050 -0.00052 2.06015 R2 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R3 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R4 2.85513 -0.00074 -0.00004 -0.00245 -0.00248 2.85265 R5 2.06067 -0.00021 -0.00001 -0.00049 -0.00051 2.06017 R6 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06017 R7 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06017 R8 2.85510 -0.00073 -0.00004 -0.00242 -0.00245 2.85265 R9 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R10 2.06066 -0.00021 -0.00001 -0.00049 -0.00050 2.06016 R11 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06015 R12 2.85512 -0.00074 -0.00004 -0.00243 -0.00247 2.85265 R13 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06015 R14 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06015 R15 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R16 2.85514 -0.00075 -0.00004 -0.00247 -0.00250 2.85264 A1 1.92136 -0.00006 0.00008 -0.00072 -0.00065 1.92071 A2 1.92137 -0.00006 0.00008 -0.00073 -0.00065 1.92073 A3 1.89980 0.00006 -0.00008 0.00071 0.00063 1.90043 A4 1.92138 -0.00006 0.00008 -0.00071 -0.00064 1.92074 A5 1.89979 0.00006 -0.00008 0.00072 0.00063 1.90043 A6 1.89972 0.00007 -0.00008 0.00079 0.00071 1.90043 A7 1.92135 -0.00006 0.00008 -0.00072 -0.00065 1.92070 A8 1.92134 -0.00005 0.00008 -0.00069 -0.00061 1.92073 A9 1.89981 0.00005 -0.00008 0.00070 0.00062 1.90043 A10 1.92136 -0.00006 0.00008 -0.00072 -0.00064 1.92071 A11 1.89977 0.00006 -0.00008 0.00077 0.00069 1.90046 A12 1.89980 0.00005 -0.00008 0.00072 0.00064 1.90044 A13 1.92137 -0.00006 0.00008 -0.00070 -0.00063 1.92074 A14 1.92136 -0.00005 0.00008 -0.00070 -0.00062 1.92074 A15 1.89981 0.00006 -0.00008 0.00074 0.00066 1.90047 A16 1.92137 -0.00005 0.00008 -0.00071 -0.00063 1.92074 A17 1.89975 0.00006 -0.00008 0.00074 0.00066 1.90041 A18 1.89977 0.00005 -0.00008 0.00068 0.00060 1.90037 A19 1.92135 -0.00005 0.00008 -0.00068 -0.00060 1.92074 A20 1.92135 -0.00005 0.00008 -0.00066 -0.00058 1.92077 A21 1.89978 0.00005 -0.00008 0.00066 0.00058 1.90036 A22 1.92137 -0.00006 0.00008 -0.00071 -0.00063 1.92074 A23 1.89979 0.00005 -0.00008 0.00068 0.00060 1.90039 A24 1.89978 0.00006 -0.00008 0.00076 0.00068 1.90046 A25 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A26 1.91067 0.00000 0.00000 -0.00004 -0.00004 1.91063 A27 1.91060 0.00000 0.00000 0.00005 0.00005 1.91065 A28 1.91065 0.00000 0.00000 -0.00007 -0.00007 1.91058 A29 1.91062 0.00000 0.00000 0.00000 0.00000 1.91061 A30 1.91063 0.00001 0.00000 0.00005 0.00005 1.91068 D1 -3.14149 0.00000 -0.00002 -0.00028 -0.00029 3.14140 D2 -1.04705 0.00000 -0.00002 -0.00038 -0.00040 -1.04745 D3 1.04734 0.00000 -0.00002 -0.00031 -0.00033 1.04701 D4 -1.04708 0.00000 -0.00002 -0.00031 -0.00033 -1.04741 D5 1.04736 -0.00001 -0.00002 -0.00041 -0.00043 1.04693 D6 -3.14144 0.00000 -0.00002 -0.00035 -0.00036 3.14138 D7 1.04730 0.00000 -0.00002 -0.00029 -0.00030 1.04700 D8 -3.14144 0.00000 -0.00002 -0.00039 -0.00041 3.14134 D9 -1.04705 0.00000 -0.00002 -0.00032 -0.00034 -1.04739 D10 1.04681 0.00000 0.00000 0.00048 0.00048 1.04729 D11 -1.04764 0.00000 0.00000 0.00056 0.00056 -1.04708 D12 3.14115 0.00000 0.00000 0.00055 0.00055 -3.14149 D13 3.14120 0.00000 0.00000 0.00047 0.00047 -3.14152 D14 1.04675 0.00000 0.00000 0.00055 0.00055 1.04730 D15 -1.04764 0.00000 0.00000 0.00054 0.00054 -1.04710 D16 -1.04759 0.00000 0.00000 0.00047 0.00047 -1.04712 D17 3.14114 0.00000 0.00000 0.00056 0.00056 -3.14148 D18 1.04675 0.00000 0.00000 0.00054 0.00055 1.04730 D19 1.04743 0.00000 -0.00001 -0.00051 -0.00052 1.04691 D20 -3.14133 0.00000 -0.00001 -0.00056 -0.00057 3.14129 D21 -1.04694 0.00000 0.00000 -0.00058 -0.00059 -1.04753 D22 -3.14136 0.00000 -0.00001 -0.00049 -0.00050 3.14133 D23 -1.04692 0.00000 -0.00001 -0.00054 -0.00055 -1.04747 D24 1.04746 0.00000 -0.00001 -0.00056 -0.00056 1.04690 D25 -1.04698 0.00000 -0.00001 -0.00051 -0.00051 -1.04749 D26 1.04745 0.00000 -0.00001 -0.00056 -0.00056 1.04689 D27 -3.14135 0.00000 0.00000 -0.00057 -0.00058 3.14126 D28 1.04636 0.00001 0.00001 0.00117 0.00117 1.04754 D29 -1.04800 0.00000 0.00001 0.00112 0.00112 -1.04688 D30 3.14078 0.00000 0.00001 0.00118 0.00118 -3.14123 D31 3.14075 0.00000 0.00001 0.00114 0.00114 -3.14130 D32 1.04638 0.00000 0.00001 0.00109 0.00109 1.04747 D33 -1.04803 0.00000 0.00001 0.00115 0.00115 -1.04687 D34 -1.04802 0.00000 0.00001 0.00113 0.00113 -1.04689 D35 3.14080 0.00000 0.00001 0.00108 0.00109 -3.14130 D36 1.04639 0.00000 0.00001 0.00114 0.00115 1.04754 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.002525 0.001800 NO RMS Displacement 0.000981 0.001200 YES Predicted change in Energy=-4.783337D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892975 1.313773 1.232523 2 1 0 -1.261327 2.339797 1.222700 3 1 0 -1.261882 0.792684 2.116200 4 1 0 0.197156 1.307927 1.223060 5 6 0 -0.893127 -0.821149 0.000094 6 1 0 -1.261929 -1.325716 0.893357 7 1 0 -1.261676 -1.325784 -0.893236 8 1 0 0.197011 -0.810151 0.000238 9 6 0 -2.905714 0.602217 -0.000054 10 1 0 -3.258583 1.633720 0.000186 11 1 0 -3.258592 0.086675 -0.893479 12 1 0 -3.258595 0.086263 0.893126 13 6 0 -0.892834 1.313587 -1.232582 14 1 0 0.197293 1.307572 -1.222996 15 1 0 -1.261728 0.792397 -2.116202 16 1 0 -1.261071 2.339659 -1.222924 17 7 0 -1.396157 0.602129 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090186 0.000000 3 H 1.090189 1.786589 0.000000 4 H 1.090187 1.786597 1.786608 0.000000 5 C 2.465111 3.409093 2.686697 2.686508 0.000000 6 H 2.686645 3.680278 2.446009 3.028813 1.090194 7 H 3.409112 4.232454 3.680300 3.680126 1.090193 8 H 2.686568 3.680127 3.028984 2.445720 1.090194 9 C 2.465091 2.686693 2.686446 3.409081 2.465051 10 H 2.686470 2.445836 3.028476 3.680175 3.409071 11 H 3.409076 3.680196 3.680145 4.232421 2.686642 12 H 2.686658 3.029210 2.445772 3.680154 2.686325 13 C 2.465105 2.686504 3.409088 2.686687 2.465074 14 H 2.686688 3.028941 3.680289 2.446055 2.686339 15 H 3.409072 3.680043 4.232402 3.680324 2.686654 16 H 2.686477 2.445624 3.680066 3.028817 3.409086 17 N 1.509557 2.129010 2.129009 2.129012 1.509557 6 7 8 9 10 6 H 0.000000 7 H 1.786593 0.000000 8 H 1.786610 1.786600 0.000000 9 C 2.686473 2.686600 3.409060 0.000000 10 H 3.680032 3.680286 4.232451 1.090190 0.000000 11 H 3.028910 2.445959 3.680248 1.090190 1.786613 12 H 2.445477 3.028638 3.679949 1.090185 1.786607 13 C 3.409072 2.686537 2.686610 2.465129 2.686815 14 H 3.680011 3.028513 2.445619 3.409071 3.680438 15 H 3.680197 2.445882 3.029093 2.686436 3.028920 16 H 4.232449 3.680240 3.680141 2.686814 2.446304 17 N 2.129016 2.129034 2.129019 1.509557 2.129040 11 12 13 14 15 11 H 0.000000 12 H 1.786605 0.000000 13 C 2.686470 3.409074 0.000000 14 H 3.679988 4.232343 1.090185 0.000000 15 H 2.445519 3.679967 1.090187 1.786607 0.000000 16 H 3.028955 3.680430 1.090190 1.786625 1.786608 17 N 2.129002 2.128963 1.509551 2.128950 2.128978 16 17 16 H 0.000000 17 N 2.129032 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 -1.378052 0.309600 -0.532831 2 1 0 -2.081586 0.331591 0.299671 3 1 0 -1.354907 1.280401 -1.028333 4 1 0 -1.664095 -0.466044 -1.243510 5 6 0 0.985531 -0.033968 -1.142922 6 1 0 0.990329 0.939451 -1.633795 7 1 0 1.976566 -0.258174 -0.747823 8 1 0 0.680902 -0.806983 -1.848734 9 6 0 0.409653 1.067056 0.986066 10 1 0 -0.307959 1.083609 1.806599 11 1 0 1.405087 0.834173 1.364736 12 1 0 0.419154 2.031737 0.478320 13 6 0 -0.017134 -1.342690 0.689699 14 1 0 -0.313558 -2.105525 -0.030523 15 1 0 0.981688 -1.556404 1.070735 16 1 0 -0.731491 -1.307735 1.512491 17 7 0 -0.000017 -0.000012 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168500 4.6168461 4.6166929 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0769092536 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.716434 -0.542497 0.060061 -0.434525 Ang= -88.48 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273321 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024260 -0.000032403 -0.000056230 2 1 0.000008342 -0.000013222 0.000003820 3 1 0.000011654 0.000010013 -0.000010965 4 1 -0.000016920 0.000002373 0.000004415 5 6 -0.000016823 0.000060431 0.000002005 6 1 0.000010797 0.000010329 -0.000017656 7 1 0.000009637 0.000006896 0.000016433 8 1 -0.000019008 -0.000007486 0.000000233 9 6 0.000074555 -0.000005013 -0.000005537 10 1 -0.000000461 -0.000017279 -0.000002174 11 1 0.000000544 0.000010418 0.000019036 12 1 -0.000008053 0.000014154 -0.000013497 13 6 -0.000024134 -0.000028352 0.000057018 14 1 -0.000016355 0.000007920 -0.000010594 15 1 0.000011582 0.000013710 0.000008065 16 1 0.000010416 -0.000020201 -0.000001837 17 7 -0.000011514 -0.000012290 0.000007463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074555 RMS 0.000021779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071290 RMS 0.000017250 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.54D-06 DEPred=-4.78D-06 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 7.44D-03 DXNew= 8.4853D-01 2.2333D-02 Trust test= 7.40D-01 RLast= 7.44D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.04733 Eigenvalues --- 0.04734 0.04736 0.05823 0.05823 0.05824 Eigenvalues --- 0.05824 0.05824 0.05824 0.05824 0.05825 Eigenvalues --- 0.14346 0.14385 0.14566 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16030 0.28518 Eigenvalues --- 0.28519 0.28519 0.33083 0.36938 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.88781833D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10039 -0.09904 -0.00135 Iteration 1 RMS(Cart)= 0.00033506 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06015 -0.00002 -0.00005 0.00001 -0.00004 2.06011 R2 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R3 2.06016 -0.00002 -0.00005 0.00001 -0.00004 2.06011 R4 2.85265 -0.00007 -0.00024 -0.00003 -0.00028 2.85237 R5 2.06017 -0.00002 -0.00005 -0.00001 -0.00006 2.06011 R6 2.06017 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R7 2.06017 -0.00002 -0.00005 0.00000 -0.00005 2.06012 R8 2.85265 -0.00007 -0.00024 -0.00004 -0.00028 2.85237 R9 2.06016 -0.00002 -0.00005 0.00001 -0.00004 2.06012 R10 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06011 R11 2.06015 -0.00002 -0.00005 0.00001 -0.00004 2.06011 R12 2.85265 -0.00007 -0.00024 -0.00002 -0.00026 2.85239 R13 2.06015 -0.00002 -0.00005 0.00001 -0.00004 2.06011 R14 2.06015 -0.00002 -0.00005 0.00001 -0.00004 2.06011 R15 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R16 2.85264 -0.00006 -0.00025 0.00001 -0.00024 2.85240 A1 1.92071 0.00000 -0.00008 0.00004 -0.00004 1.92067 A2 1.92073 -0.00001 -0.00008 0.00000 -0.00007 1.92065 A3 1.90043 0.00001 0.00007 0.00000 0.00008 1.90051 A4 1.92074 -0.00001 -0.00007 -0.00001 -0.00009 1.92065 A5 1.90043 0.00001 0.00008 0.00000 0.00008 1.90051 A6 1.90043 0.00000 0.00008 -0.00003 0.00005 1.90048 A7 1.92070 0.00000 -0.00008 0.00004 -0.00004 1.92066 A8 1.92073 -0.00001 -0.00007 0.00000 -0.00007 1.92065 A9 1.90043 0.00000 0.00007 -0.00005 0.00003 1.90046 A10 1.92071 -0.00001 -0.00008 0.00001 -0.00007 1.92065 A11 1.90046 0.00000 0.00008 -0.00002 0.00006 1.90051 A12 1.90044 0.00001 0.00008 0.00002 0.00010 1.90053 A13 1.92074 -0.00001 -0.00007 -0.00003 -0.00010 1.92064 A14 1.92074 -0.00001 -0.00007 -0.00004 -0.00011 1.92063 A15 1.90047 0.00000 0.00008 -0.00004 0.00004 1.90051 A16 1.92074 -0.00001 -0.00007 0.00001 -0.00006 1.92067 A17 1.90041 0.00001 0.00008 0.00000 0.00008 1.90049 A18 1.90037 0.00002 0.00007 0.00010 0.00017 1.90054 A19 1.92074 -0.00001 -0.00007 -0.00002 -0.00009 1.92065 A20 1.92077 -0.00001 -0.00007 -0.00004 -0.00011 1.92066 A21 1.90036 0.00002 0.00007 0.00008 0.00015 1.90050 A22 1.92074 -0.00001 -0.00007 0.00000 -0.00007 1.92066 A23 1.90039 0.00001 0.00007 0.00005 0.00012 1.90051 A24 1.90046 0.00000 0.00008 -0.00007 0.00001 1.90048 A25 1.91065 0.00000 0.00000 -0.00002 -0.00002 1.91063 A26 1.91063 0.00000 0.00000 0.00003 0.00003 1.91065 A27 1.91065 0.00000 0.00001 -0.00006 -0.00005 1.91059 A28 1.91058 0.00000 -0.00001 0.00008 0.00007 1.91065 A29 1.91061 0.00000 0.00000 0.00003 0.00003 1.91064 A30 1.91068 -0.00001 0.00000 -0.00005 -0.00005 1.91063 D1 3.14140 0.00000 -0.00003 0.00022 0.00019 3.14159 D2 -1.04745 0.00000 -0.00004 0.00032 0.00028 -1.04717 D3 1.04701 0.00000 -0.00003 0.00024 0.00021 1.04721 D4 -1.04741 0.00000 -0.00003 0.00027 0.00024 -1.04717 D5 1.04693 0.00001 -0.00004 0.00037 0.00033 1.04726 D6 3.14138 0.00000 -0.00003 0.00029 0.00025 -3.14155 D7 1.04700 0.00000 -0.00003 0.00023 0.00021 1.04721 D8 3.14134 0.00000 -0.00004 0.00033 0.00029 -3.14155 D9 -1.04739 0.00000 -0.00003 0.00025 0.00022 -1.04717 D10 1.04729 0.00000 0.00005 -0.00014 -0.00010 1.04719 D11 -1.04708 0.00000 0.00006 -0.00021 -0.00016 -1.04724 D12 -3.14149 0.00000 0.00006 -0.00021 -0.00016 3.14154 D13 -3.14152 0.00000 0.00005 -0.00014 -0.00009 3.14158 D14 1.04730 0.00000 0.00006 -0.00021 -0.00015 1.04715 D15 -1.04710 0.00000 0.00005 -0.00021 -0.00016 -1.04726 D16 -1.04712 0.00000 0.00005 -0.00013 -0.00008 -1.04720 D17 -3.14148 0.00000 0.00006 -0.00020 -0.00014 3.14156 D18 1.04730 0.00000 0.00005 -0.00020 -0.00014 1.04715 D19 1.04691 0.00000 -0.00005 0.00086 0.00081 1.04771 D20 3.14129 0.00000 -0.00006 0.00089 0.00084 -3.14106 D21 -1.04753 0.00000 -0.00006 0.00094 0.00089 -1.04665 D22 3.14133 0.00000 -0.00005 0.00080 0.00075 -3.14110 D23 -1.04747 0.00000 -0.00005 0.00084 0.00078 -1.04669 D24 1.04690 0.00000 -0.00006 0.00089 0.00083 1.04773 D25 -1.04749 0.00000 -0.00005 0.00087 0.00082 -1.04667 D26 1.04689 0.00000 -0.00006 0.00091 0.00085 1.04774 D27 3.14126 0.00001 -0.00006 0.00096 0.00090 -3.14103 D28 1.04754 0.00000 0.00012 -0.00023 -0.00012 1.04742 D29 -1.04688 0.00000 0.00011 -0.00018 -0.00007 -1.04695 D30 -3.14123 0.00000 0.00012 -0.00026 -0.00015 -3.14137 D31 -3.14130 0.00000 0.00011 -0.00018 -0.00007 -3.14137 D32 1.04747 0.00000 0.00011 -0.00013 -0.00002 1.04745 D33 -1.04687 0.00000 0.00011 -0.00021 -0.00010 -1.04697 D34 -1.04689 0.00000 0.00011 -0.00019 -0.00008 -1.04697 D35 -3.14130 0.00000 0.00011 -0.00014 -0.00004 -3.14134 D36 1.04754 0.00000 0.00011 -0.00022 -0.00011 1.04743 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001641 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-5.853336D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5096 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5096 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5096 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5096 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0487 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0495 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8867 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0502 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8864 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8867 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0481 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0496 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8867 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0487 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8882 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8869 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0504 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0502 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8887 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.05 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8858 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.883 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0505 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0519 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8824 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0502 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8845 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8886 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4722 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4709 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4721 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4683 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4701 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4737 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.9889 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0143 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 59.9891 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0121 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 59.9847 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -180.012 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 59.9888 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -180.0144 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0111 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0051 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9933 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0061 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0044 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.006 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -59.9946 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9953 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 180.0063 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0057 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9833 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) -180.0175 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0191 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -180.0148 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0156 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9828 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0167 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9825 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -180.0191 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0194 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -59.9817 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -179.979 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -179.983 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0159 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.9814 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9822 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -179.9833 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0194 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892975 1.313773 1.232523 2 1 0 -1.261327 2.339797 1.222700 3 1 0 -1.261882 0.792684 2.116200 4 1 0 0.197156 1.307927 1.223060 5 6 0 -0.893127 -0.821149 0.000094 6 1 0 -1.261929 -1.325716 0.893357 7 1 0 -1.261676 -1.325784 -0.893236 8 1 0 0.197011 -0.810151 0.000238 9 6 0 -2.905714 0.602217 -0.000054 10 1 0 -3.258583 1.633720 0.000186 11 1 0 -3.258592 0.086675 -0.893479 12 1 0 -3.258595 0.086263 0.893126 13 6 0 -0.892834 1.313587 -1.232582 14 1 0 0.197293 1.307572 -1.222996 15 1 0 -1.261728 0.792397 -2.116202 16 1 0 -1.261071 2.339659 -1.222924 17 7 0 -1.396157 0.602129 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090186 0.000000 3 H 1.090189 1.786589 0.000000 4 H 1.090187 1.786597 1.786608 0.000000 5 C 2.465111 3.409093 2.686697 2.686508 0.000000 6 H 2.686645 3.680278 2.446009 3.028813 1.090194 7 H 3.409112 4.232454 3.680300 3.680126 1.090193 8 H 2.686568 3.680127 3.028984 2.445720 1.090194 9 C 2.465091 2.686693 2.686446 3.409081 2.465051 10 H 2.686470 2.445836 3.028476 3.680175 3.409071 11 H 3.409076 3.680196 3.680145 4.232421 2.686642 12 H 2.686658 3.029210 2.445772 3.680154 2.686325 13 C 2.465105 2.686504 3.409088 2.686687 2.465074 14 H 2.686688 3.028941 3.680289 2.446055 2.686339 15 H 3.409072 3.680043 4.232402 3.680324 2.686654 16 H 2.686477 2.445624 3.680066 3.028817 3.409086 17 N 1.509557 2.129010 2.129009 2.129012 1.509557 6 7 8 9 10 6 H 0.000000 7 H 1.786593 0.000000 8 H 1.786610 1.786600 0.000000 9 C 2.686473 2.686600 3.409060 0.000000 10 H 3.680032 3.680286 4.232451 1.090190 0.000000 11 H 3.028910 2.445959 3.680248 1.090190 1.786613 12 H 2.445477 3.028638 3.679949 1.090185 1.786607 13 C 3.409072 2.686537 2.686610 2.465129 2.686815 14 H 3.680011 3.028513 2.445619 3.409071 3.680438 15 H 3.680197 2.445882 3.029093 2.686436 3.028920 16 H 4.232449 3.680240 3.680141 2.686814 2.446304 17 N 2.129016 2.129034 2.129019 1.509557 2.129040 11 12 13 14 15 11 H 0.000000 12 H 1.786605 0.000000 13 C 2.686470 3.409074 0.000000 14 H 3.679988 4.232343 1.090185 0.000000 15 H 2.445519 3.679967 1.090187 1.786607 0.000000 16 H 3.028955 3.680430 1.090190 1.786625 1.786608 17 N 2.129002 2.128963 1.509551 2.128950 2.128978 16 17 16 H 0.000000 17 N 2.129032 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 -1.378052 0.309600 -0.532831 2 1 0 -2.081586 0.331591 0.299671 3 1 0 -1.354907 1.280401 -1.028333 4 1 0 -1.664095 -0.466044 -1.243510 5 6 0 0.985531 -0.033968 -1.142922 6 1 0 0.990329 0.939451 -1.633795 7 1 0 1.976566 -0.258174 -0.747823 8 1 0 0.680902 -0.806983 -1.848734 9 6 0 0.409653 1.067056 0.986066 10 1 0 -0.307959 1.083609 1.806599 11 1 0 1.405087 0.834173 1.364736 12 1 0 0.419154 2.031737 0.478320 13 6 0 -0.017134 -1.342690 0.689699 14 1 0 -0.313558 -2.105525 -0.030523 15 1 0 0.981688 -1.556404 1.070735 16 1 0 -0.731491 -1.307735 1.512491 17 7 0 -0.000017 -0.000012 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168500 4.6168461 4.6166929 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92551 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62245 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29163 0.29164 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29680 0.37125 0.44842 0.44842 0.44843 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54824 0.62478 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67850 0.67852 0.67961 Alpha virt. eigenvalues -- 0.73001 0.73118 0.73118 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77915 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27487 1.27487 1.27491 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30283 1.58812 1.61869 1.61870 Alpha virt. eigenvalues -- 1.61871 1.63904 1.63905 1.69268 1.69270 Alpha virt. eigenvalues -- 1.69272 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86847 1.86849 1.86850 1.90596 1.91313 Alpha virt. eigenvalues -- 1.91314 1.91314 1.92353 1.92355 2.10499 Alpha virt. eigenvalues -- 2.10500 2.10502 2.21819 2.21820 2.21821 Alpha virt. eigenvalues -- 2.40716 2.40718 2.44135 2.44137 2.44139 Alpha virt. eigenvalues -- 2.47224 2.47831 2.47832 2.47834 2.66402 Alpha virt. eigenvalues -- 2.66403 2.66403 2.71254 2.71255 2.75260 Alpha virt. eigenvalues -- 2.75261 2.75261 2.95977 3.03756 3.03757 Alpha virt. eigenvalues -- 3.03758 3.20519 3.20520 3.20520 3.23321 Alpha virt. eigenvalues -- 3.23322 3.23323 3.32438 3.32439 3.96304 Alpha virt. eigenvalues -- 4.31121 4.33169 4.33171 4.33172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928669 0.390115 0.390116 0.390116 -0.045903 -0.002987 2 H 0.390115 0.499898 -0.023036 -0.023035 0.003860 0.000010 3 H 0.390116 -0.023036 0.499899 -0.023035 -0.002987 0.003154 4 H 0.390116 -0.023035 -0.023035 0.499898 -0.002989 -0.000389 5 C -0.045903 0.003860 -0.002987 -0.002989 4.928686 0.390115 6 H -0.002987 0.000010 0.003154 -0.000389 0.390115 0.499904 7 H 0.003860 -0.000192 0.000010 0.000010 0.390115 -0.023037 8 H -0.002989 0.000010 -0.000388 0.003156 0.390114 -0.023034 9 C -0.045907 -0.002989 -0.002988 0.003860 -0.045913 -0.002990 10 H -0.002987 0.003155 -0.000389 0.000010 0.003861 0.000010 11 H 0.003860 0.000010 0.000010 -0.000192 -0.002988 -0.000389 12 H -0.002989 -0.000388 0.003155 0.000010 -0.002990 0.003157 13 C -0.045905 -0.002990 0.003860 -0.002986 -0.045907 0.003860 14 H -0.002987 -0.000389 0.000010 0.003154 -0.002989 0.000011 15 H 0.003861 0.000010 -0.000192 0.000010 -0.002988 0.000010 16 H -0.002989 0.003157 0.000011 -0.000389 0.003860 -0.000192 17 N 0.240649 -0.028835 -0.028838 -0.028838 0.240650 -0.028838 7 8 9 10 11 12 1 C 0.003860 -0.002989 -0.045907 -0.002987 0.003860 -0.002989 2 H -0.000192 0.000010 -0.002989 0.003155 0.000010 -0.000388 3 H 0.000010 -0.000388 -0.002988 -0.000389 0.000010 0.003155 4 H 0.000010 0.003156 0.003860 0.000010 -0.000192 0.000010 5 C 0.390115 0.390114 -0.045913 0.003861 -0.002988 -0.002990 6 H -0.023037 -0.023034 -0.002990 0.000010 -0.000389 0.003157 7 H 0.499898 -0.023035 -0.002987 0.000010 0.003154 -0.000389 8 H -0.023035 0.499899 0.003861 -0.000192 0.000010 0.000011 9 C -0.002987 0.003861 4.928677 0.390116 0.390116 0.390117 10 H 0.000010 -0.000192 0.390116 0.499893 -0.023035 -0.023035 11 H 0.003154 0.000010 0.390116 -0.023035 0.499902 -0.023035 12 H -0.000389 0.000011 0.390117 -0.023035 -0.023035 0.499906 13 C -0.002988 -0.002989 -0.045902 -0.002985 -0.002990 0.003861 14 H -0.000389 0.003156 0.003861 0.000010 0.000010 -0.000192 15 H 0.003155 -0.000388 -0.002990 -0.000389 0.003157 0.000011 16 H 0.000010 0.000010 -0.002985 0.003152 -0.000389 0.000010 17 N -0.028836 -0.028836 0.240644 -0.028836 -0.028837 -0.028840 13 14 15 16 17 1 C -0.045905 -0.002987 0.003861 -0.002989 0.240649 2 H -0.002990 -0.000389 0.000010 0.003157 -0.028835 3 H 0.003860 0.000010 -0.000192 0.000011 -0.028838 4 H -0.002986 0.003154 0.000010 -0.000389 -0.028838 5 C -0.045907 -0.002989 -0.002988 0.003860 0.240650 6 H 0.003860 0.000011 0.000010 -0.000192 -0.028838 7 H -0.002988 -0.000389 0.003155 0.000010 -0.028836 8 H -0.002989 0.003156 -0.000388 0.000010 -0.028836 9 C -0.045902 0.003861 -0.002990 -0.002985 0.240644 10 H -0.002985 0.000010 -0.000389 0.003152 -0.028836 11 H -0.002990 0.000010 0.003157 -0.000389 -0.028837 12 H 0.003861 -0.000192 0.000011 0.000010 -0.028840 13 C 4.928666 0.390117 0.390116 0.390116 0.240645 14 H 0.390117 0.499904 -0.023035 -0.023033 -0.028842 15 H 0.390116 -0.023035 0.499902 -0.023035 -0.028839 16 H 0.390116 -0.023033 -0.023035 0.499890 -0.028835 17 N 0.240645 -0.028842 -0.028839 -0.028835 6.780554 Mulliken charges: 1 1 C -0.195604 2 H 0.181627 3 H 0.181626 4 H 0.181626 5 C -0.195608 6 H 0.181623 7 H 0.181629 8 H 0.181624 9 C -0.195599 10 H 0.181629 11 H 0.181622 12 H 0.181621 13 C -0.195599 14 H 0.181623 15 H 0.181624 16 H 0.181630 17 N -0.397094 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349275 5 C 0.349268 9 C 0.349273 13 C 0.349278 17 N -0.397094 Electronic spatial extent (au): = 447.1678 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8371 YY= -25.8375 ZZ= -25.8375 XY= -0.0001 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= -0.0001 ZZ= -0.0002 XY= -0.0001 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5932 YYY= -0.4369 ZZZ= -0.1333 XYY= 0.1138 XXY= 0.2732 XXZ= -0.7273 XZZ= 0.4790 YZZ= 0.1638 YYZ= 0.8608 XYZ= 0.2650 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.7019 YYYY= -171.7967 ZZZZ= -178.4081 XXXY= -3.1912 XXXZ= 1.5254 YYYX= 2.0661 YYYZ= -2.0212 ZZZX= -3.6307 ZZZY= 2.4344 XXYY= -62.0091 XXZZ= -55.3831 YYZZ= -55.2924 XXYZ= -0.4131 YYXZ= 2.1039 ZZXY= 1.1245 N-N= 2.130769092536D+02 E-N=-9.116142869469D+02 KE= 2.120109173911D+02 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\20 -Nov-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine\\NCH34 6-31G Optimisation\\1,1\C,-0.8929746802,1.3137728758,1. 2325225854\H,-1.2613266931,2.3397967725,1.2226997754\H,-1.2618823432,0 .7926838563,2.116199737\H,0.1971559298,1.3079267367,1.2230595261\C,-0. 8931269081,-0.8211493719,0.0000936192\H,-1.2619291571,-1.3257156709,0. 893357101\H,-1.2616757571,-1.3257837423,-0.8932357096\H,0.1970114002,- 0.8101513367,0.000238187\C,-2.9057137986,0.6022170017,-0.0000541534\H, -3.2585829318,1.6337197357,0.000186466\H,-3.2585923742,0.0866746649,-0 .8934790323\H,-3.2585947601,0.086262968,0.8931260413\C,-0.8928336344,1 .3135873464,-1.2325823747\H,0.1972929101,1.3075716809,-1.2229957924\H, -1.2617283726,0.7923968629,-2.1162024653\H,-1.2610707003,2.3396592034, -1.2229242342\N,-1.3961567393,0.6021294365,-0.0000092346\\Version=ES64 L-G09RevD.01\State=1-A\HF=-214.1812733\RMSD=6.783e-09\RMSF=2.178e-05\D ipole=-0.0000069,-0.0000003,0.000005\Quadrupole=-0.0001183,0.0001555,- 0.0000371,0.0000124,-0.0000162,0.0001547\PG=C01 [X(C4H12N1)]\\@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 5 minutes 53.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 17:00:11 2014.