Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88656/Gau-7448.inp" -scrdir="/home/scan-user-1/run/88656/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7449. 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 27-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6613879.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [N(CH3)4]+ Optimization ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.39851 -2.66749 -1.26899 H 1.04026 -1.65924 -1.26997 H 2.46851 -2.66581 -1.26801 H 1.04344 -3.17301 -2.14264 C -0.65483 -3.39342 -0.01159 H -1.0115 -3.8975 -0.88543 H -1.0115 -3.89815 0.86188 H -1.01148 -2.38461 -0.01121 C 1.39849 -4.84537 -0.01159 H 2.46849 -4.84539 -0.01184 H 1.04202 -5.3497 0.86219 H 1.0416 -5.34985 -0.88511 C 1.39851 -2.66749 1.24582 H 1.04202 -1.65862 1.24572 H 1.04168 -3.17177 2.11947 H 2.46851 -2.66767 1.24592 N 0.88517 -3.39344 -0.01159 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) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.8889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.8889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.1111 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.8889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9786 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) -60.0146 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 1.398512 -2.667486 -1.268992 2 1 0 1.040261 -1.659243 -1.269971 3 1 0 2.468510 -2.665805 -1.268015 4 1 0 1.043438 -3.173013 -2.142643 5 6 0 -0.654830 -3.393424 -0.011588 6 1 0 -1.011503 -3.897496 -0.885427 7 1 0 -1.011503 -3.898148 0.861876 8 1 0 -1.011484 -2.384614 -0.011211 9 6 0 1.398486 -4.845375 -0.011588 10 1 0 2.468486 -4.845387 -0.011844 11 1 0 1.042022 -5.349699 0.862192 12 1 0 1.041604 -5.349847 -0.885111 13 6 0 1.398512 -2.667486 1.245817 14 1 0 1.042019 -1.658619 1.245719 15 1 0 1.041678 -3.171772 2.119468 16 1 0 2.468512 -2.667670 1.245916 17 7 0 0.885170 -3.393443 -0.011588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732078 3.444313 2.733878 0.000000 6 H 2.732804 3.060618 3.711324 2.515600 1.070000 7 H 3.444314 3.710418 4.262111 3.711567 1.070000 8 H 2.733151 2.514021 3.710659 3.063867 1.070000 9 C 2.514809 3.444313 2.733877 2.732078 2.514810 10 H 2.732859 3.711365 2.515660 3.060703 3.444314 11 H 3.444314 4.262111 3.711595 3.710390 2.733095 12 H 2.733095 3.710618 3.063782 2.513960 2.732860 13 C 2.514810 2.733879 2.732078 3.444314 2.514809 14 H 2.732887 2.515691 3.060745 3.711386 2.733068 15 H 3.444314 3.711610 3.710376 4.262112 2.732887 16 H 2.733069 3.063742 2.513932 3.710598 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 2.514749 3.710991 1.070000 1.747303 12 H 2.514870 3.061803 3.710995 1.070000 1.747303 13 C 3.444314 2.733150 2.732805 2.514809 2.733095 14 H 3.710970 3.062642 2.514720 3.444314 3.711032 15 H 3.711014 2.514899 3.061844 2.733068 3.062558 16 H 4.262112 3.711074 3.710912 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 2.732859 3.444314 0.000000 14 H 3.710952 4.262112 1.070000 0.000000 15 H 2.514779 3.710999 1.070000 1.747303 0.000000 16 H 3.061927 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 0.874819 -0.170966 -1.255811 2 1 0 1.647877 0.568819 -1.255380 3 1 0 1.314606 -1.146406 -1.254031 4 1 0 0.269802 -0.054098 -2.130567 5 6 0 -0.630744 1.404906 -0.001150 6 1 0 -1.235088 1.523827 -0.876094 7 1 0 -1.238870 1.523560 0.871205 8 1 0 0.143482 2.143466 0.000639 9 6 0 -1.114308 -1.062974 -0.002033 10 1 0 -0.676062 -2.039110 -0.001489 11 1 0 -1.721984 -0.944346 0.870640 12 1 0 -1.719103 -0.944026 -0.876660 13 6 0 0.870232 -0.170966 1.258994 14 1 0 1.644577 0.567471 1.260308 15 1 0 0.262440 -0.051985 2.131538 16 1 0 1.308321 -1.147172 1.259892 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 210.8242936051 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=43473790. 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) = -214.175565206 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64892 -10.40919 -10.40919 -10.40918 -10.40917 Alpha occ. eigenvalues -- -1.17609 -0.92246 -0.92246 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69462 -0.69462 -0.69461 -0.62284 -0.62284 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 -0.00423 -0.00422 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04391 0.28361 0.28361 0.28362 0.29124 Alpha virt. eigenvalues -- 0.29125 0.35878 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55072 0.55072 0.55073 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63065 0.67941 0.67941 0.67942 0.68890 Alpha virt. eigenvalues -- 0.73889 0.74433 0.74433 0.74435 0.75232 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25414 1.25415 1.25417 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28721 1.56841 1.58955 1.58955 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66321 Alpha virt. eigenvalues -- 1.66323 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89540 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94452 1.95061 1.95061 1.95061 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12429 2.22158 2.22158 2.22159 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44534 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70667 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26951 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35690 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28929 4.32958 4.32958 4.32960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904588 0.392627 0.392621 0.392625 -0.041135 -0.002397 2 H 0.392627 0.496433 -0.024317 -0.024314 -0.002405 -0.000332 3 H 0.392621 -0.024317 0.496434 -0.024312 0.003393 0.000004 4 H 0.392625 -0.024314 -0.024312 0.496417 -0.002402 0.002699 5 C -0.041135 -0.002405 0.003393 -0.002402 4.904627 0.392624 6 H -0.002397 -0.000332 0.000004 0.002699 0.392624 0.496427 7 H 0.003393 0.000004 -0.000165 0.000003 0.392623 -0.024316 8 H -0.002411 0.002708 0.000004 -0.000329 0.392626 -0.024313 9 C -0.041105 0.003392 -0.002402 -0.002406 -0.041125 -0.002404 10 H -0.002397 0.000004 0.002698 -0.000332 0.003393 0.000003 11 H 0.003392 -0.000165 0.000003 0.000004 -0.002406 -0.000330 12 H -0.002412 0.000004 -0.000329 0.002707 -0.002402 0.002703 13 C -0.041124 -0.002401 -0.002406 0.003393 -0.041135 0.003393 14 H -0.002396 0.002699 -0.000332 0.000004 -0.002405 0.000004 15 H 0.003393 0.000003 0.000004 -0.000165 -0.002401 0.000004 16 H -0.002411 -0.000329 0.002708 0.000004 0.003393 -0.000165 17 N 0.240176 -0.026907 -0.026906 -0.026909 0.240187 -0.026907 7 8 9 10 11 12 1 C 0.003393 -0.002411 -0.041105 -0.002397 0.003392 -0.002412 2 H 0.000004 0.002708 0.003392 0.000004 -0.000165 0.000004 3 H -0.000165 0.000004 -0.002402 0.002698 0.000003 -0.000329 4 H 0.000003 -0.000329 -0.002406 -0.000332 0.000004 0.002707 5 C 0.392623 0.392626 -0.041125 0.003393 -0.002406 -0.002402 6 H -0.024316 -0.024313 -0.002404 0.000003 -0.000330 0.002703 7 H 0.496427 -0.024312 -0.002402 0.000004 0.002704 -0.000331 8 H -0.024312 0.496411 0.003392 -0.000165 0.000004 0.000004 9 C -0.002402 0.003392 4.904534 0.392623 0.392626 0.392625 10 H 0.000004 -0.000165 0.392623 0.496426 -0.024314 -0.024314 11 H 0.002704 0.000004 0.392626 -0.024314 0.496441 -0.024318 12 H -0.000331 0.000004 0.392625 -0.024314 -0.024318 0.496443 13 C -0.002405 -0.002403 -0.041106 -0.002405 -0.002403 0.003392 14 H -0.000330 0.002704 0.003392 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 -0.002402 0.002702 -0.000331 0.000004 17 N -0.026905 -0.026904 0.240171 -0.026912 -0.026907 -0.026906 13 14 15 16 17 1 C -0.041124 -0.002396 0.003393 -0.002411 0.240176 2 H -0.002401 0.002699 0.000003 -0.000329 -0.026907 3 H -0.002406 -0.000332 0.000004 0.002708 -0.026906 4 H 0.003393 0.000004 -0.000165 0.000004 -0.026909 5 C -0.041135 -0.002405 -0.002401 0.003393 0.240187 6 H 0.003393 0.000004 0.000004 -0.000165 -0.026907 7 H -0.002405 -0.000330 0.002703 0.000004 -0.026905 8 H -0.002403 0.002704 -0.000331 0.000004 -0.026904 9 C -0.041106 0.003392 -0.002406 -0.002402 0.240171 10 H -0.002405 0.000004 -0.000330 0.002702 -0.026912 11 H -0.002403 0.000004 0.002703 -0.000331 -0.026907 12 H 0.003392 -0.000165 0.000004 0.000004 -0.026906 13 C 4.904593 0.392628 0.392625 0.392620 0.240179 14 H 0.392628 0.496430 -0.024314 -0.024316 -0.026908 15 H 0.392625 -0.024314 0.496416 -0.024312 -0.026909 16 H 0.392620 -0.024316 -0.024312 0.496434 -0.026904 17 N 0.240179 -0.026908 -0.026909 -0.026904 6.781680 Mulliken charges: 1 1 C -0.195029 2 H 0.183294 3 H 0.183299 4 H 0.183313 5 C -0.195049 6 H 0.183303 7 H 0.183300 8 H 0.183311 9 C -0.194998 10 H 0.183312 11 H 0.183291 12 H 0.183290 13 C -0.195034 14 H 0.183297 15 H 0.183314 16 H 0.183298 17 N -0.419513 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354878 5 C 0.354865 9 C 0.354895 13 C 0.354875 17 N -0.419513 Electronic spatial extent (au): = 457.7303 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4231 YY= -25.4229 ZZ= -25.4229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0001 YY= 0.0000 ZZ= 0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2103 YYY= 1.0699 ZZZ= 0.0101 XYY= -1.6731 XXY= -0.6993 XXZ= -0.0076 XZZ= 1.8834 YZZ= -0.3702 YYZ= -0.0024 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.8739 YYYY= -172.5916 ZZZZ= -173.2880 XXXY= 3.5638 XXXZ= -0.0325 YYYX= -1.6775 YYYZ= -0.0086 ZZZX= 0.0176 ZZZY= -0.0048 XXYY= -55.4891 XXZZ= -54.7926 YYZZ= -64.0729 XXYZ= 0.0134 YYXZ= 0.0149 ZZXY= -1.8861 N-N= 2.108242936051D+02 E-N=-9.072955615833D+02 KE= 2.121355591418D+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 -0.007565101 -0.010719326 0.018612356 2 1 -0.006385703 0.013046192 0.002784894 3 1 0.014441185 -0.001602719 0.002813713 4 1 -0.006332156 -0.008992932 -0.009938311 5 6 0.022796457 -0.000062362 -0.000000290 6 1 -0.001772289 -0.007310301 -0.012732318 7 1 -0.001772546 -0.007318070 0.012725690 8 1 -0.001756982 0.014718608 0.000003778 9 6 -0.007623150 0.021423380 0.000002823 10 1 0.014447628 0.003229611 -0.000003848 11 1 -0.006319667 -0.004072501 0.012739243 12 1 -0.006328373 -0.004073432 -0.012734264 13 6 -0.007569003 -0.010716970 -0.018614580 14 1 -0.006365250 0.013055953 -0.002794065 15 1 -0.006353293 -0.008978597 0.009939224 16 1 0.014440725 -0.001624653 -0.002800633 17 7 0.000017518 -0.000001881 -0.000003413 ------------------------------------------------------------------- Cartesian Forces: Max 0.022796457 RMS 0.009602765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017504192 RMS 0.006971559 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=-1.21279704D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03884713 RMS(Int)= 0.00033763 Iteration 2 RMS(Cart)= 0.00045081 RMS(Int)= 0.00010792 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R2 2.02201 0.01444 0.00000 0.03756 0.03756 2.05957 R3 2.02201 0.01446 0.00000 0.03763 0.03763 2.05963 R4 2.91018 -0.01750 0.00000 -0.05886 -0.05886 2.85132 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 0.01446 0.00000 0.03762 0.03762 2.05962 R8 2.91018 -0.01749 0.00000 -0.05884 -0.05884 2.85134 R9 2.02201 0.01445 0.00000 0.03759 0.03759 2.05959 R10 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R11 2.02201 0.01443 0.00000 0.03753 0.03753 2.05953 R12 2.91018 -0.01750 0.00000 -0.05887 -0.05887 2.85130 R13 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R14 2.02201 0.01447 0.00000 0.03763 0.03763 2.05964 R15 2.02201 0.01444 0.00000 0.03756 0.03756 2.05957 R16 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 A1 1.91063 0.00329 0.00000 0.01919 0.01899 1.92962 A2 1.91063 0.00327 0.00000 0.01891 0.01870 1.92934 A3 1.91063 -0.00329 0.00000 -0.01911 -0.01931 1.89132 A4 1.91063 0.00327 0.00000 0.01904 0.01884 1.92947 A5 1.91063 -0.00326 0.00000 -0.01891 -0.01911 1.89153 A6 1.91063 -0.00328 0.00000 -0.01911 -0.01931 1.89132 A7 1.91063 0.00327 0.00000 0.01919 0.01900 1.92963 A8 1.91063 0.00326 0.00000 0.01887 0.01866 1.92930 A9 1.91063 -0.00325 0.00000 -0.01884 -0.01903 1.89160 A10 1.91063 0.00326 0.00000 0.01888 0.01867 1.92931 A11 1.91063 -0.00325 0.00000 -0.01883 -0.01902 1.89161 A12 1.91063 -0.00330 0.00000 -0.01928 -0.01948 1.89116 A13 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A14 1.91063 0.00328 0.00000 0.01898 0.01877 1.92941 A15 1.91063 -0.00326 0.00000 -0.01898 -0.01918 1.89145 A16 1.91063 0.00332 0.00000 0.01936 0.01915 1.92979 A17 1.91063 -0.00330 0.00000 -0.01915 -0.01935 1.89128 A18 1.91063 -0.00330 0.00000 -0.01917 -0.01937 1.89126 A19 1.91063 0.00327 0.00000 0.01890 0.01869 1.92933 A20 1.91063 0.00329 0.00000 0.01919 0.01899 1.92962 A21 1.91063 -0.00328 0.00000 -0.01908 -0.01927 1.89136 A22 1.91063 0.00327 0.00000 0.01903 0.01883 1.92946 A23 1.91063 -0.00328 0.00000 -0.01912 -0.01932 1.89131 A24 1.91063 -0.00326 0.00000 -0.01892 -0.01911 1.89152 A25 1.91063 -0.00002 0.00000 -0.00021 -0.00021 1.91042 A26 1.91063 -0.00001 0.00000 -0.00001 -0.00001 1.91062 A27 1.91063 0.00004 0.00000 0.00025 0.00025 1.91088 A28 1.91063 0.00003 0.00000 0.00020 0.00020 1.91084 A29 1.91063 -0.00002 0.00000 -0.00021 -0.00021 1.91043 A30 1.91063 -0.00001 0.00000 -0.00002 -0.00002 1.91061 D1 1.04526 -0.00003 0.00000 -0.00046 -0.00046 1.04480 D2 3.13965 -0.00001 0.00000 -0.00035 -0.00035 3.13930 D3 -1.04914 -0.00001 0.00000 -0.00024 -0.00023 -1.04937 D4 3.13965 -0.00001 0.00000 -0.00025 -0.00025 3.13940 D5 -1.04914 0.00001 0.00000 -0.00014 -0.00014 -1.04927 D6 1.04526 0.00001 0.00000 -0.00002 -0.00002 1.04524 D7 -1.04914 -0.00001 0.00000 -0.00022 -0.00022 -1.04936 D8 1.04526 0.00001 0.00000 -0.00010 -0.00011 1.04515 D9 3.13965 0.00001 0.00000 0.00001 0.00001 3.13966 D10 1.04682 -0.00002 0.00000 -0.00021 -0.00021 1.04662 D11 -1.04757 -0.00002 0.00000 -0.00019 -0.00019 -1.04776 D12 3.14122 -0.00001 0.00000 -0.00016 -0.00016 3.14106 D13 3.14122 0.00001 0.00000 0.00023 0.00023 3.14145 D14 1.04682 0.00002 0.00000 0.00025 0.00025 1.04707 D15 -1.04757 0.00002 0.00000 0.00028 0.00028 -1.04729 D16 -1.04757 -0.00001 0.00000 0.00002 0.00002 -1.04755 D17 3.14122 0.00000 0.00000 0.00004 0.00004 3.14126 D18 1.04682 0.00001 0.00000 0.00007 0.00007 1.04689 D19 1.04694 0.00001 0.00000 0.00010 0.00010 1.04704 D20 3.14134 0.00000 0.00000 -0.00004 -0.00004 3.14130 D21 -1.04745 -0.00002 0.00000 -0.00018 -0.00018 -1.04763 D22 3.14134 0.00001 0.00000 -0.00002 -0.00002 3.14132 D23 -1.04745 -0.00001 0.00000 -0.00016 -0.00016 -1.04761 D24 1.04694 -0.00002 0.00000 -0.00030 -0.00030 1.04665 D25 -1.04745 0.00002 0.00000 0.00022 0.00022 -1.04723 D26 1.04694 0.00001 0.00000 0.00008 0.00008 1.04702 D27 3.14134 -0.00001 0.00000 -0.00006 -0.00006 3.14128 D28 1.04700 0.00001 0.00000 0.00052 0.00052 1.04752 D29 -1.04739 0.00003 0.00000 0.00075 0.00075 -1.04664 D30 3.14140 0.00001 0.00000 0.00064 0.00064 -3.14115 D31 3.14140 -0.00001 0.00000 0.00028 0.00028 -3.14151 D32 1.04700 0.00001 0.00000 0.00051 0.00051 1.04751 D33 -1.04739 -0.00001 0.00000 0.00040 0.00040 -1.04699 D34 -1.04739 -0.00001 0.00000 0.00029 0.00029 -1.04710 D35 3.14140 0.00002 0.00000 0.00052 0.00052 -3.14127 D36 1.04700 0.00000 0.00000 0.00041 0.00041 1.04741 Item Value Threshold Converged? Maximum Force 0.017504 0.000450 NO RMS Force 0.006972 0.000300 NO Maximum Displacement 0.094950 0.001800 NO RMS Displacement 0.039217 0.001200 NO Predicted change in Energy=-6.303394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388092 -2.682320 -1.243671 2 1 0 1.013008 -1.659176 -1.226657 3 1 0 2.477771 -2.690855 -1.224691 4 1 0 1.016570 -3.211327 -2.121183 5 6 0 -0.623569 -3.393250 -0.011610 6 1 0 -0.967322 -3.909824 -0.907599 7 1 0 -0.967357 -3.910419 0.884020 8 1 0 -0.966601 -2.358734 -0.011277 9 6 0 1.388272 -4.816068 -0.011572 10 1 0 2.477961 -4.795142 -0.011862 11 1 0 1.015460 -5.312042 0.884427 12 1 0 1.014978 -5.312213 -0.907274 13 6 0 1.388067 -2.682307 1.220499 14 1 0 1.014561 -1.658599 1.202545 15 1 0 1.014960 -3.210211 2.098005 16 1 0 2.477748 -2.692514 1.202503 17 7 0 0.885293 -3.393526 -0.011590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089863 0.000000 3 H 1.089878 1.791618 0.000000 4 H 1.089911 1.791469 1.791563 0.000000 5 C 2.463773 2.676142 3.403415 2.678330 0.000000 6 H 2.677254 3.014784 3.668120 2.428274 1.089868 7 H 3.403445 3.666729 4.219349 3.668235 1.089866 8 H 2.677327 2.425980 3.666930 3.018540 1.089906 9 C 2.463930 3.403413 2.678656 2.676531 2.464126 10 H 2.677533 3.668255 2.428781 3.015521 3.403643 11 H 3.403394 4.219018 3.668427 3.666974 2.677883 12 H 2.677445 3.666972 3.018614 2.426375 2.677586 13 C 2.464170 2.678813 2.677028 3.403632 2.463780 14 H 2.677966 2.429203 3.016291 3.668533 2.677061 15 H 3.403629 3.668664 3.667404 4.219189 2.677453 16 H 2.677913 3.018952 2.427195 3.667574 3.403420 17 N 1.508855 2.121478 2.121637 2.121512 1.508862 6 7 8 9 10 6 H 0.000000 7 H 1.791619 0.000000 8 H 1.791445 1.791448 0.000000 9 C 2.678240 2.677923 3.403516 0.000000 10 H 3.668257 3.668181 4.219134 1.089890 0.000000 11 H 3.018111 2.428190 3.667817 1.089859 1.791488 12 H 2.428211 3.017186 3.667766 1.089859 1.791492 13 C 3.403448 2.677593 2.677020 2.463927 2.677808 14 H 3.667231 3.016646 2.426634 3.403432 3.668000 15 H 3.667772 2.427680 3.016732 2.677396 3.017269 16 H 4.219346 3.667898 3.667180 2.677763 2.428111 17 N 2.121693 2.121700 2.121393 1.508845 2.121584 11 12 13 14 15 11 H 0.000000 12 H 1.791702 0.000000 13 C 2.677179 3.403384 0.000000 14 H 3.667266 4.219032 1.089866 0.000000 15 H 2.427027 3.667439 1.089912 1.791466 0.000000 16 H 3.016850 3.667925 1.089877 1.791619 1.791559 17 N 2.121437 2.121421 1.508860 2.121510 2.121511 16 17 16 H 0.000000 17 N 2.121639 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 1.226902 -0.101640 0.872376 2 1 0 1.360746 0.848786 1.388686 3 1 0 1.073123 -0.908205 1.589062 4 1 0 2.084856 -0.314708 0.234863 5 6 0 0.185821 1.113370 -1.001143 6 1 0 1.059863 0.885013 -1.610827 7 1 0 -0.708746 1.171052 -1.621007 8 1 0 0.333345 2.044939 -0.454965 9 6 0 -0.207193 -1.304083 -0.730262 10 1 0 -0.338944 -2.094415 0.008572 11 1 0 -1.096386 -1.211028 -1.353536 12 1 0 0.672290 -1.497201 -1.344272 13 6 0 -1.205538 0.292302 0.859013 14 1 0 -1.037313 1.236345 1.376981 15 1 0 -2.079699 0.361679 0.211760 16 1 0 -1.322988 -0.521271 1.574650 17 7 0 -0.000014 -0.000096 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6308868 4.6308332 4.6297028 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 213.3546557212 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= 0.704011 0.163155 0.689363 -0.050281 Ang= 90.50 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=43473790. 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) = -214.181101160 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -0.000849141 -0.001263025 0.002101206 2 1 0.000705467 0.000373733 -0.001254307 3 1 0.000136161 0.000756566 -0.001290293 4 1 0.000628419 0.000949472 -0.000906386 5 6 0.002473398 0.000062584 -0.000009100 6 1 -0.001343306 0.000181108 0.000360364 7 1 -0.001354844 0.000182421 -0.000349900 8 1 -0.001386727 -0.000433440 0.000007247 9 6 -0.000842256 0.002407433 -0.000000322 10 1 0.000079069 -0.001464686 -0.000001409 11 1 0.000654242 -0.001280382 -0.000347419 12 1 0.000633329 -0.001281777 0.000351430 13 6 -0.000848078 -0.001282791 -0.002106408 14 1 0.000678390 0.000368523 0.001257905 15 1 0.000642018 0.000958106 0.000901919 16 1 0.000109152 0.000744111 0.001288250 17 7 -0.000115293 0.000022044 -0.000002777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473398 RMS 0.001008609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001701588 RMS 0.000910029 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.54D-03 DEPred=-6.30D-03 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9620D-01 Trust test= 8.78D-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 0.04732 Eigenvalues --- 0.04734 0.04735 0.05917 0.05918 0.05919 Eigenvalues --- 0.05920 0.05920 0.05920 0.05920 0.05921 Eigenvalues --- 0.14382 0.14387 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17421 0.28519 Eigenvalues --- 0.28519 0.28519 0.30334 0.36407 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 RFO step: Lambda=-2.47360554D-04 EMin= 2.29999747D-03 Quartic linear search produced a step of -0.08058. Iteration 1 RMS(Cart)= 0.00848802 RMS(Int)= 0.00003341 Iteration 2 RMS(Cart)= 0.00002978 RMS(Int)= 0.00001261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05954 0.00009 -0.00302 0.00419 0.00116 2.06070 R2 2.05957 0.00011 -0.00303 0.00423 0.00120 2.06077 R3 2.05963 0.00006 -0.00303 0.00411 0.00108 2.06071 R4 2.85132 0.00169 0.00474 -0.00081 0.00394 2.85526 R5 2.05955 0.00004 -0.00303 0.00407 0.00105 2.06060 R6 2.05955 0.00006 -0.00303 0.00410 0.00108 2.06062 R7 2.05962 0.00002 -0.00303 0.00402 0.00099 2.06061 R8 2.85134 0.00161 0.00474 -0.00107 0.00367 2.85501 R9 2.05959 0.00006 -0.00303 0.00411 0.00108 2.06067 R10 2.05954 0.00007 -0.00302 0.00414 0.00112 2.06065 R11 2.05953 0.00007 -0.00302 0.00415 0.00112 2.06066 R12 2.85130 0.00170 0.00474 -0.00078 0.00396 2.85526 R13 2.05955 0.00010 -0.00303 0.00420 0.00118 2.06072 R14 2.05964 0.00004 -0.00303 0.00408 0.00104 2.06068 R15 2.05957 0.00008 -0.00303 0.00416 0.00113 2.06070 R16 2.85133 0.00166 0.00474 -0.00091 0.00383 2.85516 A1 1.92962 -0.00155 -0.00153 -0.00697 -0.00852 1.92110 A2 1.92934 -0.00150 -0.00151 -0.00663 -0.00816 1.92117 A3 1.89132 0.00159 0.00156 0.00691 0.00844 1.89977 A4 1.92947 -0.00151 -0.00152 -0.00648 -0.00802 1.92145 A5 1.89153 0.00163 0.00154 0.00723 0.00874 1.90027 A6 1.89132 0.00155 0.00156 0.00682 0.00835 1.89968 A7 1.92963 -0.00146 -0.00153 -0.00656 -0.00811 1.92152 A8 1.92930 -0.00146 -0.00150 -0.00622 -0.00775 1.92155 A9 1.89160 0.00148 0.00153 0.00636 0.00788 1.89948 A10 1.92931 -0.00147 -0.00150 -0.00631 -0.00784 1.92147 A11 1.89161 0.00150 0.00153 0.00642 0.00793 1.89954 A12 1.89116 0.00160 0.00157 0.00714 0.00869 1.89985 A13 1.92940 -0.00151 -0.00151 -0.00664 -0.00818 1.92122 A14 1.92941 -0.00150 -0.00151 -0.00656 -0.00809 1.92132 A15 1.89145 0.00156 0.00155 0.00688 0.00841 1.89986 A16 1.92979 -0.00153 -0.00154 -0.00673 -0.00830 1.92148 A17 1.89128 0.00159 0.00156 0.00698 0.00851 1.89980 A18 1.89126 0.00158 0.00156 0.00694 0.00848 1.89974 A19 1.92933 -0.00151 -0.00151 -0.00670 -0.00823 1.92110 A20 1.92962 -0.00153 -0.00153 -0.00680 -0.00836 1.92126 A21 1.89136 0.00157 0.00155 0.00682 0.00835 1.89971 A22 1.92946 -0.00151 -0.00152 -0.00652 -0.00806 1.92140 A23 1.89131 0.00157 0.00156 0.00690 0.00843 1.89974 A24 1.89152 0.00161 0.00154 0.00718 0.00870 1.90022 A25 1.91042 0.00003 0.00002 0.00026 0.00028 1.91070 A26 1.91062 0.00002 0.00000 0.00008 0.00008 1.91070 A27 1.91088 -0.00004 -0.00002 -0.00017 -0.00019 1.91069 A28 1.91084 -0.00005 -0.00002 -0.00034 -0.00036 1.91048 A29 1.91043 0.00002 0.00002 0.00010 0.00012 1.91055 A30 1.91061 0.00002 0.00000 0.00006 0.00006 1.91067 D1 1.04480 0.00004 0.00004 0.00560 0.00564 1.05044 D2 3.13930 0.00001 0.00003 0.00540 0.00542 -3.13846 D3 -1.04937 0.00002 0.00002 0.00542 0.00543 -1.04394 D4 3.13940 0.00002 0.00002 0.00537 0.00539 -3.13839 D5 -1.04927 -0.00001 0.00001 0.00516 0.00517 -1.04410 D6 1.04524 0.00000 0.00000 0.00519 0.00519 1.05043 D7 -1.04936 0.00004 0.00002 0.00567 0.00569 -1.04366 D8 1.04515 0.00001 0.00001 0.00547 0.00548 1.05063 D9 3.13966 0.00002 0.00000 0.00549 0.00549 -3.13803 D10 1.04662 0.00003 0.00002 0.00033 0.00034 1.04696 D11 -1.04776 0.00002 0.00002 0.00028 0.00029 -1.04747 D12 3.14106 0.00001 0.00001 0.00035 0.00036 3.14142 D13 3.14145 -0.00001 -0.00002 -0.00019 -0.00021 3.14124 D14 1.04707 -0.00002 -0.00002 -0.00024 -0.00027 1.04681 D15 -1.04729 -0.00003 -0.00002 -0.00017 -0.00020 -1.04749 D16 -1.04755 0.00001 0.00000 0.00003 0.00002 -1.04753 D17 3.14126 0.00000 0.00000 -0.00002 -0.00003 3.14123 D18 1.04689 -0.00001 -0.00001 0.00005 0.00004 1.04693 D19 1.04704 -0.00002 -0.00001 -0.00180 -0.00181 1.04524 D20 3.14130 0.00000 0.00000 -0.00163 -0.00163 3.13967 D21 -1.04763 0.00001 0.00001 -0.00168 -0.00166 -1.04930 D22 3.14132 -0.00002 0.00000 -0.00180 -0.00180 3.13952 D23 -1.04761 0.00000 0.00001 -0.00164 -0.00162 -1.04923 D24 1.04665 0.00001 0.00002 -0.00168 -0.00166 1.04499 D25 -1.04723 -0.00002 -0.00002 -0.00188 -0.00190 -1.04913 D26 1.04702 0.00000 -0.00001 -0.00172 -0.00172 1.04530 D27 3.14128 0.00000 0.00000 -0.00176 -0.00175 3.13952 D28 1.04752 0.00000 -0.00004 -0.00372 -0.00376 1.04376 D29 -1.04664 -0.00003 -0.00006 -0.00400 -0.00406 -1.05071 D30 -3.14115 0.00000 -0.00005 -0.00369 -0.00374 3.13830 D31 -3.14151 -0.00001 -0.00002 -0.00388 -0.00390 3.13777 D32 1.04751 -0.00004 -0.00004 -0.00416 -0.00420 1.04331 D33 -1.04699 -0.00001 -0.00003 -0.00385 -0.00388 -1.05087 D34 -1.04710 0.00000 -0.00002 -0.00361 -0.00363 -1.05073 D35 -3.14127 -0.00002 -0.00004 -0.00389 -0.00393 3.13799 D36 1.04741 0.00001 -0.00003 -0.00357 -0.00361 1.04381 Item Value Threshold Converged? Maximum Force 0.001702 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.023001 0.001800 NO RMS Displacement 0.008492 0.001200 NO Predicted change in Energy=-1.669480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388744 -2.680923 -1.245208 2 1 0 1.021910 -1.654066 -1.233353 3 1 0 2.479195 -2.688901 -1.236863 4 1 0 1.017089 -3.200994 -2.128694 5 6 0 -0.625595 -3.394219 -0.011824 6 1 0 -0.977190 -3.910223 -0.905772 7 1 0 -0.977496 -3.910738 0.881722 8 1 0 -0.978506 -2.362477 -0.011537 9 6 0 1.389386 -4.817765 -0.011503 10 1 0 2.479777 -4.805611 -0.013347 11 1 0 1.022141 -5.321427 0.883223 12 1 0 1.019035 -5.322621 -0.904279 13 6 0 1.388178 -2.680972 1.222154 14 1 0 1.021467 -1.654065 1.210013 15 1 0 1.015951 -3.200849 2.105494 16 1 0 2.478596 -2.689250 1.214410 17 7 0 0.885209 -3.393424 -0.011624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090477 0.000000 3 H 1.090512 1.787337 0.000000 4 H 1.090481 1.787357 1.787556 0.000000 5 C 2.467304 2.689710 3.411439 2.686426 0.000000 6 H 2.687757 3.032153 3.680739 2.444523 1.090422 7 H 3.411065 3.682897 4.234383 3.680314 1.090436 8 H 2.688350 2.448744 3.682889 3.027849 1.090430 9 C 2.467412 3.411297 2.687239 2.689805 2.467111 10 H 2.687403 3.680492 2.444883 3.031327 3.411065 11 H 3.411287 4.234316 3.680756 3.683464 2.688917 12 H 2.689143 3.683286 3.029713 2.449591 2.687009 13 C 2.467362 2.686671 2.690194 3.411204 2.467125 14 H 2.686529 2.443366 3.030356 3.679671 2.689579 15 H 3.411231 3.679738 3.684362 4.234188 2.686094 16 H 2.690272 3.030690 2.451272 3.684322 3.411251 17 N 1.510938 2.129947 2.130341 2.129884 1.510805 6 7 8 9 10 6 H 0.000000 7 H 1.787493 0.000000 8 H 1.787505 1.787463 0.000000 9 C 2.687756 2.687505 3.411064 0.000000 10 H 3.680864 3.681669 4.234222 1.090460 0.000000 11 H 3.031389 2.447160 3.682196 1.090449 1.787347 12 H 2.445360 3.028093 3.680980 1.090453 1.787408 13 C 3.410878 2.687868 2.687867 2.467347 2.689264 14 H 3.682584 3.032524 2.448249 3.411227 3.681783 15 H 3.680155 2.444462 3.026970 2.689898 3.034392 16 H 4.234194 3.680665 3.682565 2.686972 2.446706 17 N 2.129580 2.129637 2.129857 1.510941 2.130005 11 12 13 14 15 11 H 0.000000 12 H 1.787505 0.000000 13 C 2.687166 3.411201 0.000000 14 H 3.681893 4.234211 1.090488 0.000000 15 H 2.447619 3.682480 1.090465 1.787304 0.000000 16 H 3.026434 3.681549 1.090477 1.787416 1.787483 17 N 2.129952 2.129916 1.510886 2.129868 2.129875 16 17 16 H 0.000000 17 N 2.130236 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 1.489846 -0.220901 0.120969 2 1 0 2.008656 0.576522 -0.412036 3 1 0 1.764240 -0.205822 1.176288 4 1 0 1.739238 -1.187862 -0.317140 5 6 0 -0.395840 -0.022879 -1.457816 6 1 0 -0.130880 -0.993011 -1.879313 7 1 0 -1.471871 0.136998 -1.532968 8 1 0 0.138258 0.771217 -1.980491 9 6 0 -0.733230 -1.095686 0.738064 10 1 0 -0.438982 -1.071458 1.787794 11 1 0 -1.806354 -0.925329 0.646063 12 1 0 -0.467288 -2.056718 0.296725 13 6 0 -0.360822 1.339415 0.598792 14 1 0 0.176047 2.121705 0.061244 15 1 0 -1.436559 1.489939 0.502640 16 1 0 -0.074553 1.344087 1.651013 17 7 0 0.000046 0.000005 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6103563 4.6101660 4.6095536 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 212.9371349661 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= 0.847834 0.407719 -0.283183 0.186415 Ang= 64.05 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=43473790. 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) = -214.181272339 A.U. after 10 cycles NFock= 10 Conv=0.19D-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 -0.000215428 -0.000313456 0.000541672 2 1 0.000061009 -0.000212658 -0.000064201 3 1 -0.000241007 0.000038005 0.000027464 4 1 0.000085431 0.000120795 0.000172317 5 6 0.000698040 -0.000018711 0.000004326 6 1 0.000009359 0.000134106 0.000147546 7 1 -0.000005910 0.000099147 -0.000164996 8 1 0.000016732 -0.000198112 0.000008128 9 6 -0.000208473 0.000648865 -0.000024811 10 1 -0.000234044 -0.000052302 0.000018621 11 1 0.000072934 0.000062661 -0.000204104 12 1 0.000101666 0.000053466 0.000195109 13 6 -0.000243327 -0.000282187 -0.000544831 14 1 0.000079741 -0.000203967 0.000055021 15 1 0.000108776 0.000100786 -0.000116267 16 1 -0.000192431 0.000027578 -0.000021267 17 7 0.000106933 -0.000004015 -0.000029726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698040 RMS 0.000217158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000829453 RMS 0.000190372 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= -1.71D-04 DEPred=-1.67D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 8.4853D-01 1.3897D-01 Trust test= 1.03D+00 RLast= 4.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00233 0.04732 Eigenvalues --- 0.04733 0.04735 0.05827 0.05827 0.05830 Eigenvalues --- 0.05830 0.05831 0.05831 0.05831 0.05834 Eigenvalues --- 0.14375 0.14385 0.15118 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.28519 Eigenvalues --- 0.28519 0.28519 0.34563 0.37109 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.45240794D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97545 0.02455 Iteration 1 RMS(Cart)= 0.00434243 RMS(Int)= 0.00001281 Iteration 2 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06070 -0.00022 -0.00003 -0.00049 -0.00052 2.06019 R2 2.06077 -0.00024 -0.00003 -0.00053 -0.00055 2.06022 R3 2.06071 -0.00022 -0.00003 -0.00049 -0.00052 2.06019 R4 2.85526 -0.00083 -0.00010 -0.00259 -0.00269 2.85257 R5 2.06060 -0.00019 -0.00003 -0.00040 -0.00042 2.06018 R6 2.06062 -0.00018 -0.00003 -0.00038 -0.00041 2.06022 R7 2.06061 -0.00019 -0.00002 -0.00041 -0.00044 2.06018 R8 2.85501 -0.00072 -0.00009 -0.00223 -0.00232 2.85269 R9 2.06067 -0.00024 -0.00003 -0.00052 -0.00055 2.06012 R10 2.06065 -0.00022 -0.00003 -0.00047 -0.00050 2.06015 R11 2.06066 -0.00022 -0.00003 -0.00048 -0.00051 2.06015 R12 2.85526 -0.00076 -0.00010 -0.00236 -0.00245 2.85281 R13 2.06072 -0.00022 -0.00003 -0.00047 -0.00050 2.06022 R14 2.06068 -0.00018 -0.00003 -0.00038 -0.00041 2.06027 R15 2.06070 -0.00019 -0.00003 -0.00040 -0.00043 2.06027 R16 2.85516 -0.00076 -0.00009 -0.00237 -0.00247 2.85269 A1 1.92110 -0.00002 0.00021 -0.00073 -0.00052 1.92058 A2 1.92117 -0.00005 0.00020 -0.00090 -0.00070 1.92047 A3 1.89977 0.00007 -0.00021 0.00101 0.00081 1.90057 A4 1.92145 0.00001 0.00020 -0.00050 -0.00031 1.92114 A5 1.90027 -0.00002 -0.00021 0.00049 0.00028 1.90054 A6 1.89968 0.00002 -0.00021 0.00069 0.00048 1.90016 A7 1.92152 -0.00005 0.00020 -0.00071 -0.00051 1.92101 A8 1.92155 -0.00006 0.00019 -0.00108 -0.00089 1.92066 A9 1.89948 0.00006 -0.00019 0.00092 0.00073 1.90021 A10 1.92147 -0.00006 0.00019 -0.00098 -0.00078 1.92068 A11 1.89954 0.00009 -0.00019 0.00117 0.00098 1.90052 A12 1.89985 0.00004 -0.00021 0.00075 0.00053 1.90038 A13 1.92122 -0.00004 0.00020 -0.00088 -0.00068 1.92055 A14 1.92132 -0.00005 0.00020 -0.00078 -0.00058 1.92074 A15 1.89986 0.00006 -0.00021 0.00101 0.00080 1.90066 A16 1.92148 -0.00006 0.00020 -0.00103 -0.00082 1.92066 A17 1.89980 0.00002 -0.00021 0.00070 0.00049 1.90029 A18 1.89974 0.00007 -0.00021 0.00104 0.00083 1.90057 A19 1.92110 -0.00005 0.00020 -0.00074 -0.00054 1.92056 A20 1.92126 -0.00003 0.00021 -0.00087 -0.00066 1.92060 A21 1.89971 0.00006 -0.00020 0.00098 0.00078 1.90049 A22 1.92140 -0.00002 0.00020 -0.00074 -0.00054 1.92086 A23 1.89974 0.00007 -0.00021 0.00109 0.00089 1.90063 A24 1.90022 -0.00004 -0.00021 0.00032 0.00011 1.90033 A25 1.91070 -0.00002 -0.00001 -0.00019 -0.00019 1.91051 A26 1.91070 0.00002 0.00000 0.00008 0.00008 1.91078 A27 1.91069 -0.00001 0.00000 -0.00016 -0.00016 1.91054 A28 1.91048 0.00000 0.00001 0.00006 0.00007 1.91055 A29 1.91055 0.00002 0.00000 0.00020 0.00020 1.91074 A30 1.91067 -0.00001 0.00000 0.00001 0.00001 1.91068 D1 1.05044 -0.00002 -0.00014 -0.00774 -0.00787 1.04256 D2 -3.13846 -0.00002 -0.00013 -0.00773 -0.00786 3.13687 D3 -1.04394 -0.00003 -0.00013 -0.00777 -0.00790 -1.05184 D4 -3.13839 -0.00002 -0.00013 -0.00773 -0.00787 3.13693 D5 -1.04410 -0.00002 -0.00013 -0.00773 -0.00785 -1.05195 D6 1.05043 -0.00003 -0.00013 -0.00776 -0.00789 1.04253 D7 -1.04366 -0.00001 -0.00014 -0.00765 -0.00779 -1.05145 D8 1.05063 -0.00001 -0.00013 -0.00764 -0.00777 1.04285 D9 -3.13803 -0.00002 -0.00013 -0.00768 -0.00781 3.13734 D10 1.04696 -0.00002 -0.00001 -0.00406 -0.00407 1.04289 D11 -1.04747 -0.00003 -0.00001 -0.00408 -0.00408 -1.05155 D12 3.14142 -0.00003 -0.00001 -0.00425 -0.00426 3.13716 D13 3.14124 0.00001 0.00001 -0.00368 -0.00368 3.13756 D14 1.04681 0.00000 0.00001 -0.00370 -0.00369 1.04312 D15 -1.04749 0.00000 0.00000 -0.00387 -0.00387 -1.05136 D16 -1.04753 0.00000 0.00000 -0.00373 -0.00373 -1.05126 D17 3.14123 -0.00001 0.00000 -0.00375 -0.00375 3.13748 D18 1.04693 -0.00001 0.00000 -0.00392 -0.00392 1.04301 D19 1.04524 0.00002 0.00004 0.00387 0.00391 1.04915 D20 3.13967 0.00000 0.00004 0.00372 0.00376 -3.13975 D21 -1.04930 0.00003 0.00004 0.00401 0.00405 -1.04525 D22 3.13952 0.00001 0.00004 0.00381 0.00386 -3.13980 D23 -1.04923 0.00000 0.00004 0.00367 0.00371 -1.04552 D24 1.04499 0.00002 0.00004 0.00396 0.00400 1.04898 D25 -1.04913 0.00000 0.00005 0.00360 0.00364 -1.04548 D26 1.04530 -0.00001 0.00004 0.00345 0.00350 1.04880 D27 3.13952 0.00001 0.00004 0.00374 0.00378 -3.13988 D28 1.04376 0.00000 0.00009 0.00677 0.00686 1.05062 D29 -1.05071 0.00001 0.00010 0.00697 0.00707 -1.04363 D30 3.13830 0.00000 0.00009 0.00677 0.00686 -3.13802 D31 3.13777 0.00002 0.00010 0.00710 0.00719 -3.13822 D32 1.04331 0.00003 0.00010 0.00730 0.00741 1.05071 D33 -1.05087 0.00003 0.00010 0.00710 0.00720 -1.04368 D34 -1.05073 0.00001 0.00009 0.00704 0.00713 -1.04360 D35 3.13799 0.00003 0.00010 0.00725 0.00735 -3.13785 D36 1.04381 0.00002 0.00009 0.00705 0.00714 1.05094 Item Value Threshold Converged? Maximum Force 0.000829 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.013613 0.001800 NO RMS Displacement 0.004343 0.001200 NO Predicted change in Energy=-6.387423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388455 -2.682379 -1.244344 2 1 0 1.016318 -1.657677 -1.237473 3 1 0 2.478609 -2.684047 -1.232553 4 1 0 1.023004 -3.206547 -2.127657 5 6 0 -0.624361 -3.392917 -0.011544 6 1 0 -0.977230 -3.904973 -0.906984 7 1 0 -0.977528 -3.911886 0.879817 8 1 0 -0.976822 -2.361272 -0.007632 9 6 0 1.387784 -4.817011 -0.011121 10 1 0 2.477902 -4.806634 -0.009249 11 1 0 1.017471 -5.321545 0.881523 12 1 0 1.020340 -5.321410 -0.905028 13 6 0 1.388854 -2.681575 1.220655 14 1 0 1.017689 -1.656510 1.212549 15 1 0 1.023155 -3.204350 2.104745 16 1 0 2.479035 -2.684317 1.208880 17 7 0 0.885217 -3.393477 -0.011571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090205 0.000000 3 H 1.090219 1.786547 0.000000 4 H 1.090206 1.786469 1.786898 0.000000 5 C 2.464972 2.684360 3.409073 2.688212 0.000000 6 H 2.684216 3.022217 3.679603 2.445154 1.090198 7 H 3.409050 3.679646 4.232562 3.680290 1.090220 8 H 2.688327 2.445437 3.680301 3.034518 1.090199 9 C 2.465257 3.409298 2.689113 2.684471 2.465111 10 H 2.687901 3.682483 2.449867 3.027318 3.409198 11 H 3.409126 4.232502 3.682478 3.678100 2.685664 12 H 2.686099 3.678787 3.031420 2.442842 2.687460 13 C 2.464999 2.688781 2.684362 3.408905 2.465229 14 H 2.688159 2.450023 3.027976 3.682339 2.685114 15 H 3.409149 3.682752 3.677855 4.232403 2.688595 16 H 2.684712 3.029550 2.441433 3.677667 3.409196 17 N 1.509516 2.129090 2.129081 2.128790 1.509578 6 7 8 9 10 6 H 0.000000 7 H 1.786814 0.000000 8 H 1.786574 1.786608 0.000000 9 C 2.688434 2.684720 3.409109 0.000000 10 H 3.681964 3.678452 4.232600 1.090168 0.000000 11 H 3.030556 2.442778 3.678453 1.090184 1.786468 12 H 2.448793 3.027194 3.681900 1.090185 1.786589 13 C 3.409091 2.688792 2.684717 2.465230 2.685993 14 H 3.678003 3.029575 2.442049 3.409267 3.680800 15 H 3.682787 2.450263 3.028666 2.685241 3.025322 16 H 4.232334 3.682803 3.677935 2.688423 2.447053 17 N 2.128873 2.129117 2.129002 1.509643 2.129240 11 12 13 14 15 11 H 0.000000 12 H 1.786554 0.000000 13 C 2.687448 3.409260 0.000000 14 H 3.679954 4.232686 1.090224 0.000000 15 H 2.445163 3.679767 1.090250 1.786575 0.000000 16 H 3.032871 3.681122 1.090248 1.786598 1.786783 17 N 2.128980 2.129190 1.509581 2.129102 2.129223 16 17 16 H 0.000000 17 N 2.129006 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 0.775556 -0.542540 1.175915 2 1 0 1.747653 -0.891525 0.826941 3 1 0 0.905662 0.252724 1.910220 4 1 0 0.217389 -1.369671 1.615065 5 6 0 -0.182028 -1.089816 -1.028537 6 1 0 -0.726564 -1.917200 -0.573073 7 1 0 -0.746284 -0.689381 -1.871061 8 1 0 0.799361 -1.427206 -1.362569 9 6 0 -1.352281 0.481315 0.467734 10 1 0 -1.210153 1.268739 1.208159 11 1 0 -1.904291 0.869057 -0.388679 12 1 0 -1.890990 -0.356173 0.911478 13 6 0 0.758714 1.151038 -0.615099 14 1 0 1.731397 0.792435 -0.952560 15 1 0 0.189218 1.537747 -1.460542 16 1 0 0.887927 1.930222 0.136444 17 7 0 -0.000012 0.000036 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6169847 4.6167530 4.6161304 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 213.0729393064 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= 0.798899 0.426228 0.228502 0.357598 Ang= 73.95 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181283101 A.U. after 7 cycles NFock= 7 Conv=0.34D-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 -0.000063438 -0.000058398 0.000043479 2 1 0.000056906 0.000002876 0.000043515 3 1 -0.000014852 -0.000014307 -0.000078433 4 1 0.000056998 0.000052430 -0.000036851 5 6 0.000042243 0.000038613 -0.000059222 6 1 -0.000048889 -0.000018364 0.000093382 7 1 0.000025510 0.000037803 -0.000034075 8 1 0.000024212 -0.000071654 -0.000000351 9 6 -0.000030666 0.000153269 -0.000009037 10 1 0.000011317 -0.000043392 -0.000014390 11 1 0.000056720 0.000010620 -0.000012393 12 1 0.000011433 0.000002477 0.000033989 13 6 -0.000048818 -0.000017062 0.000007733 14 1 0.000032281 -0.000034412 -0.000042842 15 1 -0.000004272 0.000015582 -0.000091239 16 1 -0.000063950 -0.000014239 0.000019411 17 7 -0.000042735 -0.000041842 0.000137325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153269 RMS 0.000050407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139209 RMS 0.000042418 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= -1.08D-05 DEPred=-6.39D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 8.4853D-01 1.0891D-01 Trust test= 1.68D+00 RLast= 3.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00371 0.04722 Eigenvalues --- 0.04734 0.04748 0.05796 0.05822 0.05823 Eigenvalues --- 0.05823 0.05824 0.05824 0.05825 0.05877 Eigenvalues --- 0.12032 0.14386 0.14487 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16046 0.16747 0.28468 Eigenvalues --- 0.28519 0.28536 0.31807 0.36447 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.12741942D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83228 0.17830 -0.01057 Iteration 1 RMS(Cart)= 0.00332399 RMS(Int)= 0.00000726 Iteration 2 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06019 -0.00002 0.00010 -0.00025 -0.00016 2.06003 R2 2.06022 -0.00001 0.00011 -0.00027 -0.00016 2.06005 R3 2.06019 -0.00002 0.00010 -0.00026 -0.00016 2.06003 R4 2.85257 0.00003 0.00049 -0.00116 -0.00067 2.85191 R5 2.06018 -0.00005 0.00008 -0.00029 -0.00021 2.05996 R6 2.06022 -0.00006 0.00008 -0.00029 -0.00022 2.06000 R7 2.06018 -0.00008 0.00008 -0.00035 -0.00027 2.05991 R8 2.85269 -0.00004 0.00043 -0.00120 -0.00077 2.85192 R9 2.06012 0.00001 0.00010 -0.00021 -0.00011 2.06001 R10 2.06015 -0.00004 0.00010 -0.00029 -0.00020 2.05995 R11 2.06015 -0.00003 0.00010 -0.00029 -0.00019 2.05996 R12 2.85281 -0.00010 0.00045 -0.00142 -0.00097 2.85184 R13 2.06022 -0.00004 0.00010 -0.00031 -0.00022 2.06001 R14 2.06027 -0.00008 0.00008 -0.00034 -0.00027 2.06001 R15 2.06027 -0.00007 0.00008 -0.00033 -0.00024 2.06003 R16 2.85269 -0.00014 0.00045 -0.00154 -0.00109 2.85161 A1 1.92058 -0.00003 0.00000 -0.00049 -0.00049 1.92009 A2 1.92047 -0.00001 0.00003 -0.00013 -0.00010 1.92037 A3 1.90057 -0.00005 -0.00005 0.00007 0.00002 1.90059 A4 1.92114 -0.00009 -0.00003 -0.00058 -0.00061 1.92053 A5 1.90054 0.00006 0.00005 0.00029 0.00033 1.90087 A6 1.90016 0.00012 0.00001 0.00087 0.00088 1.90104 A7 1.92101 -0.00004 0.00000 -0.00046 -0.00046 1.92056 A8 1.92066 -0.00002 0.00007 -0.00021 -0.00014 1.92051 A9 1.90021 0.00011 -0.00004 0.00091 0.00087 1.90108 A10 1.92068 0.00000 0.00005 -0.00044 -0.00039 1.92029 A11 1.90052 -0.00004 -0.00008 0.00007 -0.00001 1.90051 A12 1.90038 -0.00001 0.00000 0.00015 0.00015 1.90054 A13 1.92055 -0.00004 0.00003 -0.00048 -0.00045 1.92009 A14 1.92074 -0.00003 0.00001 -0.00037 -0.00036 1.92038 A15 1.90066 0.00005 -0.00005 0.00055 0.00051 1.90117 A16 1.92066 -0.00001 0.00005 -0.00029 -0.00024 1.92042 A17 1.90029 0.00002 0.00001 0.00027 0.00028 1.90057 A18 1.90057 0.00000 -0.00005 0.00034 0.00029 1.90087 A19 1.92056 0.00004 0.00000 0.00004 0.00004 1.92060 A20 1.92060 0.00001 0.00002 -0.00016 -0.00014 1.92046 A21 1.90049 -0.00003 -0.00004 0.00013 0.00009 1.90058 A22 1.92086 0.00002 0.00000 -0.00011 -0.00011 1.92075 A23 1.90063 -0.00007 -0.00006 -0.00004 -0.00010 1.90052 A24 1.90033 0.00003 0.00007 0.00015 0.00023 1.90056 A25 1.91051 0.00003 0.00004 0.00021 0.00025 1.91076 A26 1.91078 -0.00003 -0.00001 -0.00002 -0.00003 1.91074 A27 1.91054 0.00001 0.00002 -0.00012 -0.00009 1.91044 A28 1.91055 0.00003 -0.00002 0.00032 0.00030 1.91085 A29 1.91074 -0.00005 -0.00003 -0.00034 -0.00037 1.91037 A30 1.91068 0.00001 0.00000 -0.00005 -0.00005 1.91063 D1 1.04256 0.00002 0.00138 0.00461 0.00599 1.04855 D2 3.13687 0.00005 0.00138 0.00512 0.00649 -3.13983 D3 -1.05184 0.00006 0.00138 0.00497 0.00636 -1.04548 D4 3.13693 -0.00001 0.00138 0.00423 0.00561 -3.14065 D5 -1.05195 0.00003 0.00137 0.00474 0.00611 -1.04584 D6 1.04253 0.00003 0.00138 0.00459 0.00597 1.04851 D7 -1.05145 -0.00001 0.00137 0.00422 0.00558 -1.04587 D8 1.04285 0.00002 0.00136 0.00472 0.00608 1.04894 D9 3.13734 0.00002 0.00137 0.00458 0.00595 -3.13990 D10 1.04289 0.00003 0.00069 0.00435 0.00504 1.04793 D11 -1.05155 0.00003 0.00069 0.00405 0.00474 -1.04681 D12 3.13716 0.00003 0.00072 0.00413 0.00484 -3.14118 D13 3.13756 0.00002 0.00061 0.00438 0.00499 -3.14063 D14 1.04312 0.00002 0.00062 0.00408 0.00470 1.04781 D15 -1.05136 0.00002 0.00065 0.00415 0.00480 -1.04656 D16 -1.05126 -0.00001 0.00063 0.00398 0.00460 -1.04666 D17 3.13748 0.00000 0.00063 0.00368 0.00431 -3.14140 D18 1.04301 -0.00001 0.00066 0.00375 0.00441 1.04742 D19 1.04915 -0.00002 -0.00068 -0.00319 -0.00387 1.04529 D20 -3.13975 0.00001 -0.00065 -0.00275 -0.00340 3.14003 D21 -1.04525 -0.00003 -0.00070 -0.00300 -0.00370 -1.04894 D22 -3.13980 -0.00003 -0.00067 -0.00328 -0.00395 3.13943 D23 -1.04552 0.00001 -0.00064 -0.00284 -0.00348 -1.04900 D24 1.04898 -0.00003 -0.00069 -0.00309 -0.00378 1.04520 D25 -1.04548 -0.00002 -0.00063 -0.00327 -0.00390 -1.04939 D26 1.04880 0.00002 -0.00060 -0.00283 -0.00344 1.04536 D27 -3.13988 -0.00002 -0.00065 -0.00308 -0.00374 3.13957 D28 1.05062 0.00000 -0.00119 -0.00246 -0.00366 1.04696 D29 -1.04363 -0.00001 -0.00123 -0.00244 -0.00367 -1.04731 D30 -3.13802 -0.00002 -0.00119 -0.00259 -0.00378 3.14138 D31 -3.13822 0.00000 -0.00125 -0.00237 -0.00362 3.14135 D32 1.05071 -0.00002 -0.00129 -0.00235 -0.00364 1.04708 D33 -1.04368 -0.00003 -0.00125 -0.00250 -0.00374 -1.04742 D34 -1.04360 -0.00001 -0.00123 -0.00244 -0.00367 -1.04727 D35 -3.13785 -0.00002 -0.00127 -0.00242 -0.00369 -3.14154 D36 1.05094 -0.00003 -0.00124 -0.00257 -0.00380 1.04714 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.009135 0.001800 NO RMS Displacement 0.003324 0.001200 NO Predicted change in Energy=-1.897921D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388472 -2.681870 -1.243642 2 1 0 1.021075 -1.655576 -1.233302 3 1 0 2.478550 -2.688014 -1.234674 4 1 0 1.019272 -3.201713 -2.127847 5 6 0 -0.624017 -3.393725 -0.011875 6 1 0 -0.977392 -3.909781 -0.904679 7 1 0 -0.977026 -3.908803 0.881663 8 1 0 -0.977060 -2.362422 -0.012231 9 6 0 1.388624 -4.816271 -0.011485 10 1 0 2.478683 -4.805625 -0.012966 11 1 0 1.021678 -5.320448 0.882624 12 1 0 1.018971 -5.321998 -0.903607 13 6 0 1.387580 -2.682042 1.220517 14 1 0 1.018938 -1.656202 1.210760 15 1 0 1.018740 -3.203181 2.104095 16 1 0 2.477649 -2.687256 1.211359 17 7 0 0.885155 -3.393600 -0.011698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090122 0.000000 3 H 1.090132 1.786103 0.000000 4 H 1.090121 1.786268 1.786375 0.000000 5 C 2.464569 2.686889 3.408692 2.686001 0.000000 6 H 2.687001 3.030397 3.680373 2.446256 1.090086 7 H 3.408500 3.680017 4.232046 3.679991 1.090106 8 H 2.685919 2.446056 3.679893 3.027471 1.090057 9 C 2.464524 3.408508 2.685816 2.687416 2.464622 10 H 2.685788 3.679218 2.444759 3.029048 3.408842 11 H 3.408466 4.231835 3.679012 3.681301 2.687136 12 H 2.687458 3.681216 3.029496 2.448340 2.685672 13 C 2.464159 2.684993 2.686673 3.408409 2.464104 14 H 2.685635 2.444063 3.029067 3.678981 2.685725 15 H 3.408197 3.678764 3.680192 4.231942 2.685570 16 H 2.685771 3.026936 2.446034 3.679922 3.408186 17 N 1.509164 2.128737 2.128950 2.129060 1.509171 6 7 8 9 10 6 H 0.000000 7 H 1.786343 0.000000 8 H 1.786276 1.786152 0.000000 9 C 2.686551 2.686543 3.408495 0.000000 10 H 3.679965 3.680567 4.232186 1.090111 0.000000 11 H 3.029970 2.446949 3.680439 1.090080 1.786053 12 H 2.445368 3.027923 3.679372 1.090084 1.786236 13 C 3.408357 2.685355 2.685768 2.464298 2.687301 14 H 3.679542 3.027604 2.445089 3.408311 3.680655 15 H 3.679205 2.444448 3.028024 2.685992 3.030050 16 H 4.231961 3.679084 3.679362 2.685895 2.446725 17 N 2.129070 2.128672 2.128655 1.509131 2.129119 11 12 13 14 15 11 H 0.000000 12 H 1.786234 0.000000 13 C 2.685003 3.408393 0.000000 14 H 3.678910 4.231856 1.090110 0.000000 15 H 2.444344 3.679083 1.090109 1.786391 0.000000 16 H 3.026817 3.680039 1.090119 1.786312 1.786496 17 N 2.128660 2.128880 1.509006 2.128579 2.128539 16 17 16 H 0.000000 17 N 2.128574 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 0.112654 1.409546 0.527330 2 1 0 1.123030 1.775361 0.343792 3 1 0 -0.611733 2.039141 0.010355 4 1 0 -0.093796 1.404175 1.597710 5 6 0 0.997207 -0.883647 0.708786 6 1 0 0.782526 -0.872647 1.777466 7 1 0 0.908327 -1.898313 0.320344 8 1 0 2.001090 -0.500419 0.525535 9 6 0 -1.395824 -0.518897 0.245407 10 1 0 -2.108385 0.126292 -0.268725 11 1 0 -1.467308 -1.535816 -0.140649 12 1 0 -1.591982 -0.511912 1.317674 13 6 0 0.285975 -0.006989 -1.481517 14 1 0 1.295426 0.369383 -1.647928 15 1 0 0.202329 -1.028666 -1.852352 16 1 0 -0.438981 0.633547 -1.984023 17 7 0 -0.000087 -0.000029 0.000110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6193618 4.6191997 4.6181069 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 213.1201227627 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= 6.01D-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= 0.697186 0.587078 0.064521 -0.406334 Ang= 91.60 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181271966 A.U. after 7 cycles NFock= 7 Conv=0.34D-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 0.000084623 0.000159176 -0.000187691 2 1 -0.000055427 -0.000010366 0.000030069 3 1 0.000032763 -0.000041720 0.000027545 4 1 -0.000029599 -0.000086755 0.000029178 5 6 -0.000123863 -0.000024192 0.000033819 6 1 0.000027026 -0.000066035 -0.000053255 7 1 -0.000014761 -0.000020156 0.000067003 8 1 -0.000002343 0.000097730 -0.000032717 9 6 0.000045382 -0.000163499 -0.000028736 10 1 0.000038140 0.000075386 0.000005311 11 1 -0.000067582 -0.000042022 0.000070159 12 1 -0.000044743 -0.000022596 -0.000033769 13 6 0.000116551 0.000044953 0.000175204 14 1 -0.000036602 0.000045645 -0.000022990 15 1 -0.000022015 0.000002109 0.000008782 16 1 0.000035276 -0.000013788 0.000006848 17 7 0.000017175 0.000066129 -0.000094760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187691 RMS 0.000069029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205304 RMS 0.000047623 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 1.11D-05 DEPred=-1.90D-06 R=-5.87D+00 Trust test=-5.87D+00 RLast= 2.79D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00199 0.00230 0.00233 0.00361 0.04734 Eigenvalues --- 0.04737 0.04846 0.05809 0.05818 0.05820 Eigenvalues --- 0.05821 0.05822 0.05822 0.05834 0.05983 Eigenvalues --- 0.14353 0.14445 0.14776 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.16265 0.18640 0.28500 Eigenvalues --- 0.28521 0.29079 0.33798 0.36947 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37383 0.40083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.64935114D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.73649 0.12269 0.13350 0.00732 Iteration 1 RMS(Cart)= 0.00188223 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000333 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 (Linear) (Quad) (Total) R1 2.06003 0.00002 0.00011 -0.00011 -0.00001 2.06003 R2 2.06005 0.00003 0.00011 -0.00009 0.00002 2.06007 R3 2.06003 0.00002 0.00011 -0.00010 0.00001 2.06004 R4 2.85191 0.00010 0.00052 -0.00035 0.00018 2.85209 R5 2.05996 0.00007 0.00011 -0.00002 0.00009 2.06005 R6 2.06000 0.00007 0.00011 -0.00001 0.00010 2.06010 R7 2.05991 0.00009 0.00012 0.00001 0.00013 2.06004 R8 2.85192 0.00011 0.00050 -0.00030 0.00020 2.85213 R9 2.06001 0.00004 0.00010 -0.00005 0.00004 2.06006 R10 2.05995 0.00009 0.00011 0.00002 0.00014 2.06009 R11 2.05996 0.00006 0.00011 -0.00004 0.00007 2.06003 R12 2.85184 0.00013 0.00057 -0.00033 0.00024 2.85208 R13 2.06001 0.00005 0.00012 -0.00006 0.00006 2.06006 R14 2.06001 0.00002 0.00012 -0.00013 -0.00001 2.06000 R15 2.06003 0.00003 0.00012 -0.00009 0.00002 2.06005 R16 2.85161 0.00021 0.00061 -0.00020 0.00041 2.85201 A1 1.92009 0.00007 0.00026 0.00014 0.00041 1.92050 A2 1.92037 0.00007 0.00019 0.00007 0.00026 1.92063 A3 1.90059 -0.00006 -0.00018 -0.00006 -0.00024 1.90035 A4 1.92053 0.00006 0.00026 -0.00012 0.00015 1.92067 A5 1.90087 -0.00003 -0.00019 0.00010 -0.00009 1.90078 A6 1.90104 -0.00011 -0.00036 -0.00013 -0.00049 1.90054 A7 1.92056 0.00003 0.00025 -0.00020 0.00005 1.92061 A8 1.92051 0.00004 0.00022 -0.00008 0.00014 1.92065 A9 1.90108 -0.00007 -0.00039 0.00007 -0.00032 1.90076 A10 1.92029 0.00002 0.00027 -0.00010 0.00018 1.92046 A11 1.90051 0.00000 -0.00019 0.00022 0.00003 1.90054 A12 1.90054 -0.00002 -0.00018 0.00009 -0.00009 1.90045 A13 1.92009 0.00005 0.00027 -0.00001 0.00027 1.92036 A14 1.92038 0.00005 0.00023 -0.00004 0.00020 1.92058 A15 1.90117 -0.00011 -0.00031 -0.00013 -0.00044 1.90073 A16 1.92042 0.00000 0.00024 -0.00028 -0.00004 1.92038 A17 1.90057 0.00001 -0.00021 0.00026 0.00006 1.90062 A18 1.90087 -0.00001 -0.00026 0.00020 -0.00006 1.90081 A19 1.92060 0.00001 0.00013 -0.00014 -0.00002 1.92058 A20 1.92046 0.00002 0.00019 -0.00002 0.00017 1.92063 A21 1.90058 -0.00003 -0.00019 0.00004 -0.00016 1.90042 A22 1.92075 0.00000 0.00016 -0.00013 0.00003 1.92079 A23 1.90052 -0.00001 -0.00016 0.00004 -0.00012 1.90041 A24 1.90056 0.00001 -0.00014 0.00023 0.00009 1.90065 A25 1.91076 -0.00001 -0.00004 -0.00004 -0.00008 1.91068 A26 1.91074 0.00000 0.00000 -0.00005 -0.00005 1.91069 A27 1.91044 0.00002 0.00005 0.00020 0.00024 1.91069 A28 1.91085 -0.00002 -0.00009 -0.00013 -0.00022 1.91063 A29 1.91037 0.00001 0.00007 0.00001 0.00008 1.91045 A30 1.91063 0.00000 0.00001 0.00001 0.00002 1.91065 D1 1.04855 -0.00001 -0.00051 -0.00141 -0.00192 1.04663 D2 -3.13983 -0.00003 -0.00064 -0.00162 -0.00226 3.14109 D3 -1.04548 -0.00002 -0.00060 -0.00152 -0.00212 -1.04760 D4 -3.14065 0.00002 -0.00041 -0.00122 -0.00163 3.14091 D5 -1.04584 0.00000 -0.00054 -0.00143 -0.00197 -1.04781 D6 1.04851 0.00000 -0.00050 -0.00133 -0.00183 1.04668 D7 -1.04587 0.00001 -0.00042 -0.00138 -0.00180 -1.04766 D8 1.04894 -0.00002 -0.00055 -0.00159 -0.00214 1.04680 D9 -3.13990 -0.00001 -0.00051 -0.00149 -0.00200 3.14129 D10 1.04793 0.00000 -0.00076 0.00517 0.00442 1.05235 D11 -1.04681 0.00002 -0.00068 0.00533 0.00466 -1.04215 D12 -3.14118 0.00002 -0.00068 0.00540 0.00472 -3.13646 D13 -3.14063 -0.00001 -0.00080 0.00511 0.00431 -3.13632 D14 1.04781 0.00001 -0.00072 0.00527 0.00455 1.05236 D15 -1.04656 0.00001 -0.00072 0.00533 0.00461 -1.04194 D16 -1.04666 0.00001 -0.00069 0.00518 0.00449 -1.04217 D17 -3.14140 0.00003 -0.00061 0.00534 0.00473 -3.13667 D18 1.04742 0.00003 -0.00061 0.00540 0.00479 1.05221 D19 1.04529 0.00001 0.00048 0.00048 0.00096 1.04625 D20 3.14003 -0.00001 0.00038 0.00033 0.00071 3.14074 D21 -1.04894 -0.00001 0.00042 0.00027 0.00068 -1.04826 D22 3.13943 0.00002 0.00051 0.00055 0.00106 3.14050 D23 -1.04900 0.00000 0.00041 0.00040 0.00081 -1.04820 D24 1.04520 0.00000 0.00045 0.00034 0.00078 1.04599 D25 -1.04939 0.00002 0.00053 0.00049 0.00102 -1.04837 D26 1.04536 0.00000 0.00043 0.00033 0.00076 1.04612 D27 3.13957 0.00000 0.00047 0.00027 0.00073 3.14030 D28 1.04696 0.00000 0.00002 -0.00145 -0.00143 1.04554 D29 -1.04731 0.00000 0.00000 -0.00153 -0.00153 -1.04884 D30 3.14138 0.00001 0.00006 -0.00139 -0.00133 3.14005 D31 3.14135 -0.00001 -0.00003 -0.00158 -0.00161 3.13974 D32 1.04708 -0.00002 -0.00005 -0.00166 -0.00172 1.04536 D33 -1.04742 0.00000 0.00000 -0.00151 -0.00151 -1.04893 D34 -1.04727 -0.00001 -0.00001 -0.00158 -0.00159 -1.04886 D35 -3.14154 -0.00001 -0.00003 -0.00166 -0.00170 3.13994 D36 1.04714 0.00000 0.00002 -0.00151 -0.00149 1.04565 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.007746 0.001800 NO RMS Displacement 0.001882 0.001200 NO Predicted change in Energy=-5.676523D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388292 -2.681327 -1.243623 2 1 0 1.019059 -1.655692 -1.233719 3 1 0 2.478383 -2.685970 -1.233950 4 1 0 1.020223 -3.202418 -2.127568 5 6 0 -0.624021 -3.393660 -0.011644 6 1 0 -0.977178 -3.913536 -0.902372 7 1 0 -0.976928 -3.905138 0.884062 8 1 0 -0.977051 -2.362290 -0.016330 9 6 0 1.388542 -4.816320 -0.012218 10 1 0 2.478622 -4.805371 -0.013114 11 1 0 1.020961 -5.321195 0.881324 12 1 0 1.019282 -5.321293 -0.904976 13 6 0 1.387996 -2.682453 1.221003 14 1 0 1.020535 -1.656162 1.210941 15 1 0 1.017841 -3.203141 2.104292 16 1 0 2.478075 -2.689111 1.212577 17 7 0 0.885259 -3.393449 -0.011672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090119 0.000000 3 H 1.090144 1.786365 0.000000 4 H 1.090124 1.786429 1.786478 0.000000 5 C 2.464669 2.685836 3.408778 2.686494 0.000000 6 H 2.688910 3.031932 3.682087 2.448756 1.090132 7 H 3.408669 3.678175 4.232201 3.681351 1.090157 8 H 2.683818 2.442494 3.677961 3.025268 1.090126 9 C 2.464660 3.408541 2.686777 2.686083 2.464624 10 H 2.685989 3.679767 2.445875 3.027756 3.408713 11 H 3.408700 4.231942 3.680065 3.680034 2.686773 12 H 2.687055 3.680313 3.030202 2.446296 2.685936 13 C 2.464626 2.686264 2.686214 3.408599 2.464435 14 H 2.685348 2.444661 3.027097 3.679205 2.686666 15 H 3.408527 3.679255 3.680286 4.231861 2.684994 16 H 2.687118 3.030025 2.446529 3.680406 3.408534 17 N 1.509259 2.128639 2.128975 2.128785 1.509280 6 7 8 9 10 6 H 0.000000 7 H 1.786454 0.000000 8 H 1.786459 1.786360 0.000000 9 C 2.684031 2.688684 3.408564 0.000000 10 H 3.678139 3.681871 4.232060 1.090135 0.000000 11 H 3.025828 2.448834 3.681434 1.090153 1.786301 12 H 2.442875 3.031668 3.678414 1.090123 1.786412 13 C 3.408567 2.683534 2.688297 2.464593 2.686874 14 H 3.681397 3.025657 2.448502 3.408540 3.679925 15 H 3.677607 2.441488 3.030456 2.686890 3.030582 16 H 4.232138 3.677457 3.681700 2.685558 2.445583 17 N 2.128969 2.128828 2.128734 1.509256 2.128928 11 12 13 14 15 11 H 0.000000 12 H 1.786301 0.000000 13 C 2.685713 3.408696 0.000000 14 H 3.679826 4.232055 1.090139 0.000000 15 H 2.445774 3.679981 1.090105 1.786401 0.000000 16 H 3.026677 3.679740 1.090132 1.786452 1.786523 17 N 2.128864 2.128975 1.509221 2.128673 2.128638 16 17 16 H 0.000000 17 N 2.128835 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 -0.060185 1.489777 0.234513 2 1 0 0.951938 1.893315 0.201013 3 1 0 -0.670117 1.945825 -0.545498 4 1 0 -0.504279 1.675493 1.212603 5 6 0 0.842893 -0.644623 1.073188 6 1 0 0.389566 -0.447019 2.044700 7 1 0 0.884362 -1.718781 0.891783 8 1 0 1.846467 -0.220564 1.035943 9 6 0 -1.395571 -0.573019 0.044343 10 1 0 -1.996177 -0.100785 -0.733258 11 1 0 -1.341327 -1.648239 -0.127100 12 1 0 -1.828786 -0.372584 1.024403 13 6 0 0.612854 -0.272105 -1.352045 14 1 0 1.619044 0.146819 -1.374134 15 1 0 0.653351 -1.349859 -1.510590 16 1 0 -0.003597 0.195753 -2.119824 17 7 0 -0.000055 0.000064 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6184798 4.6184376 4.6179645 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 213.1077009891 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= 6.01D-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= 0.988125 0.101819 0.111146 -0.029801 Ang= 17.68 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181285641 A.U. after 7 cycles NFock= 7 Conv=0.17D-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 0.000020512 0.000037634 0.000024576 2 1 -0.000024399 0.000022748 -0.000065408 3 1 0.000027144 -0.000035347 0.000017424 4 1 -0.000035183 0.000024994 -0.000051972 5 6 -0.000057672 -0.000007300 0.000052558 6 1 0.000002997 0.000009037 -0.000052258 7 1 0.000010900 -0.000040990 -0.000014838 8 1 -0.000031433 0.000030081 -0.000019546 9 6 0.000049325 -0.000157815 0.000055627 10 1 0.000022536 0.000025595 -0.000016499 11 1 -0.000026911 0.000043605 -0.000006274 12 1 -0.000014801 0.000018120 -0.000024028 13 6 0.000029780 0.000034692 0.000075048 14 1 -0.000019340 -0.000005678 0.000014533 15 1 0.000018298 0.000024603 0.000033477 16 1 0.000036649 0.000005272 -0.000017507 17 7 -0.000008404 -0.000029250 -0.000004914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157815 RMS 0.000038763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135734 RMS 0.000033303 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.37D-05 DEPred=-5.68D-07 R= 2.41D+01 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 4.2426D-01 4.7824D-02 Trust test= 2.41D+01 RLast= 1.59D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00220 0.00230 0.00367 0.00462 0.04723 Eigenvalues --- 0.04779 0.04823 0.05768 0.05820 0.05821 Eigenvalues --- 0.05822 0.05823 0.05824 0.05850 0.06086 Eigenvalues --- 0.14380 0.14580 0.14704 0.15925 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16064 0.17110 0.19990 0.28448 Eigenvalues --- 0.28520 0.28929 0.34277 0.36822 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37408 0.37505 0.38077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.93421349D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.44103 0.29610 0.15721 0.10236 0.00330 Iteration 1 RMS(Cart)= 0.00115013 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06003 0.00003 0.00009 -0.00003 0.00006 2.06009 R2 2.06007 0.00003 0.00009 -0.00002 0.00006 2.06014 R3 2.06004 0.00004 0.00009 -0.00001 0.00008 2.06011 R4 2.85209 0.00008 0.00035 -0.00006 0.00028 2.85237 R5 2.06005 0.00004 0.00005 0.00002 0.00007 2.06012 R6 2.06010 0.00000 0.00004 -0.00002 0.00003 2.06012 R7 2.06004 0.00004 0.00004 0.00003 0.00007 2.06011 R8 2.85213 0.00008 0.00032 -0.00006 0.00026 2.85239 R9 2.06006 0.00002 0.00006 -0.00001 0.00005 2.06011 R10 2.06009 -0.00002 0.00002 -0.00002 0.00001 2.06010 R11 2.06003 0.00002 0.00006 -0.00001 0.00005 2.06008 R12 2.85208 0.00008 0.00037 -0.00009 0.00028 2.85236 R13 2.06006 0.00000 0.00007 -0.00004 0.00003 2.06010 R14 2.06000 0.00001 0.00011 -0.00007 0.00004 2.06004 R15 2.06005 0.00004 0.00009 -0.00002 0.00007 2.06012 R16 2.85201 0.00014 0.00031 0.00006 0.00037 2.85238 A1 1.92050 0.00001 -0.00002 0.00018 0.00017 1.92067 A2 1.92063 -0.00007 -0.00002 -0.00015 -0.00017 1.92046 A3 1.90035 0.00008 0.00002 0.00014 0.00016 1.90051 A4 1.92067 0.00001 0.00014 -0.00007 0.00007 1.92075 A5 1.90078 -0.00006 -0.00009 -0.00011 -0.00020 1.90058 A6 1.90054 0.00003 -0.00003 0.00001 -0.00003 1.90052 A7 1.92061 0.00001 0.00017 -0.00009 0.00008 1.92069 A8 1.92065 -0.00002 0.00008 -0.00012 -0.00004 1.92062 A9 1.90076 -0.00003 -0.00015 -0.00009 -0.00025 1.90051 A10 1.92046 0.00001 0.00011 0.00011 0.00022 1.92069 A11 1.90054 -0.00001 -0.00015 0.00007 -0.00007 1.90047 A12 1.90045 0.00004 -0.00008 0.00013 0.00005 1.90050 A13 1.92036 0.00005 0.00007 0.00017 0.00024 1.92060 A14 1.92058 0.00002 0.00007 0.00005 0.00012 1.92071 A15 1.90073 -0.00002 0.00000 -0.00011 -0.00011 1.90062 A16 1.92038 0.00004 0.00020 -0.00004 0.00016 1.92054 A17 1.90062 -0.00006 -0.00018 -0.00005 -0.00023 1.90039 A18 1.90081 -0.00003 -0.00016 -0.00003 -0.00019 1.90062 A19 1.92058 -0.00003 0.00008 -0.00011 -0.00003 1.92055 A20 1.92063 0.00001 0.00004 0.00002 0.00006 1.92068 A21 1.90042 -0.00001 -0.00005 -0.00005 -0.00009 1.90033 A22 1.92079 -0.00001 0.00009 -0.00004 0.00005 1.92084 A23 1.90041 0.00007 -0.00003 0.00017 0.00014 1.90055 A24 1.90065 -0.00003 -0.00015 0.00002 -0.00013 1.90052 A25 1.91068 -0.00001 0.00000 -0.00006 -0.00007 1.91062 A26 1.91069 0.00002 0.00003 -0.00005 -0.00002 1.91067 A27 1.91069 -0.00002 -0.00009 0.00005 -0.00004 1.91065 A28 1.91063 -0.00002 0.00004 -0.00012 -0.00008 1.91055 A29 1.91045 0.00004 0.00003 0.00018 0.00021 1.91066 A30 1.91065 -0.00001 0.00000 -0.00001 -0.00001 1.91065 D1 1.04663 0.00001 0.00031 0.00062 0.00093 1.04757 D2 3.14109 -0.00001 0.00037 0.00041 0.00078 -3.14131 D3 -1.04760 -0.00002 0.00033 0.00040 0.00073 -1.04687 D4 3.14091 0.00003 0.00025 0.00086 0.00111 -3.14116 D5 -1.04781 0.00001 0.00031 0.00065 0.00095 -1.04686 D6 1.04668 0.00000 0.00027 0.00064 0.00091 1.04759 D7 -1.04766 0.00003 0.00034 0.00072 0.00106 -1.04660 D8 1.04680 0.00000 0.00040 0.00050 0.00090 1.04770 D9 3.14129 -0.00001 0.00036 0.00050 0.00086 -3.14104 D10 1.05235 -0.00001 -0.00336 0.00062 -0.00275 1.04960 D11 -1.04215 -0.00001 -0.00342 0.00079 -0.00263 -1.04478 D12 -3.13646 -0.00002 -0.00346 0.00076 -0.00270 -3.13916 D13 -3.13632 -0.00003 -0.00333 0.00049 -0.00284 -3.13917 D14 1.05236 -0.00003 -0.00339 0.00066 -0.00273 1.04964 D15 -1.04194 -0.00003 -0.00343 0.00063 -0.00280 -1.04474 D16 -1.04217 0.00001 -0.00332 0.00074 -0.00259 -1.04476 D17 -3.13667 0.00001 -0.00338 0.00091 -0.00247 -3.13914 D18 1.05221 0.00000 -0.00342 0.00088 -0.00255 1.04967 D19 1.04625 0.00000 0.00007 0.00003 0.00010 1.04635 D20 3.14074 -0.00002 0.00011 -0.00014 -0.00004 3.14070 D21 -1.04826 0.00001 0.00017 0.00000 0.00017 -1.04809 D22 3.14050 0.00001 0.00004 0.00014 0.00019 3.14068 D23 -1.04820 -0.00001 0.00008 -0.00003 0.00004 -1.04815 D24 1.04599 0.00002 0.00014 0.00011 0.00025 1.04624 D25 -1.04837 0.00000 0.00008 0.00005 0.00013 -1.04824 D26 1.04612 -0.00002 0.00012 -0.00013 -0.00001 1.04611 D27 3.14030 0.00001 0.00018 0.00002 0.00020 3.14050 D28 1.04554 0.00000 0.00105 0.00039 0.00144 1.04697 D29 -1.04884 0.00000 0.00109 0.00032 0.00141 -1.04743 D30 3.14005 0.00001 0.00102 0.00036 0.00139 3.14144 D31 3.13974 0.00000 0.00110 0.00033 0.00143 3.14117 D32 1.04536 0.00000 0.00115 0.00026 0.00140 1.04676 D33 -1.04893 0.00001 0.00108 0.00030 0.00138 -1.04755 D34 -1.04886 0.00001 0.00111 0.00039 0.00150 -1.04736 D35 3.13994 0.00001 0.00116 0.00032 0.00147 3.14142 D36 1.04565 0.00002 0.00109 0.00036 0.00145 1.04710 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004428 0.001800 NO RMS Displacement 0.001150 0.001200 YES Predicted change in Energy=-2.627496D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388398 -2.681571 -1.243806 2 1 0 1.019953 -1.655617 -1.233917 3 1 0 2.478521 -2.687241 -1.234390 4 1 0 1.019540 -3.202356 -2.127654 5 6 0 -0.624191 -3.393692 -0.011801 6 1 0 -0.976939 -3.911456 -0.903965 7 1 0 -0.977158 -3.907481 0.882575 8 1 0 -0.977324 -2.362308 -0.014181 9 6 0 1.388485 -4.816468 -0.011785 10 1 0 2.478592 -4.805455 -0.012541 11 1 0 1.020572 -5.320964 0.881841 12 1 0 1.019232 -5.321426 -0.904585 13 6 0 1.388106 -2.682069 1.221066 14 1 0 1.019480 -1.656175 1.211391 15 1 0 1.019177 -3.203251 2.104605 16 1 0 2.478223 -2.687565 1.211737 17 7 0 0.885226 -3.393432 -0.011579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090152 0.000000 3 H 1.090178 1.786524 0.000000 4 H 1.090166 1.786385 1.786586 0.000000 5 C 2.464846 2.686574 3.408903 2.686131 0.000000 6 H 2.687550 3.030718 3.680772 2.446664 1.090169 7 H 3.408842 3.679522 4.232286 3.680419 1.090171 8 H 2.685246 2.444643 3.679314 3.026535 1.090166 9 C 2.464885 3.408871 2.686363 2.686704 2.464783 10 H 2.686152 3.679791 2.445351 3.028607 3.408861 11 H 3.408821 4.232163 3.679748 3.680429 2.686675 12 H 2.687041 3.680573 3.029394 2.446703 2.685901 13 C 2.464872 2.686277 2.686689 3.408881 2.464895 14 H 2.686174 2.445308 3.028819 3.679661 2.686414 15 H 3.408860 3.679796 3.680331 4.232260 2.686280 16 H 2.686530 3.028645 2.446127 3.680258 3.408905 17 N 1.509407 2.128911 2.128981 2.128926 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786545 0.000000 8 H 1.786498 1.786542 0.000000 9 C 2.685193 2.687453 3.408806 0.000000 10 H 3.678935 3.681005 4.232295 1.090163 0.000000 11 H 3.027519 2.447215 3.680774 1.090157 1.786474 12 H 2.443914 3.029646 3.679054 1.090148 1.786533 13 C 3.408898 2.685272 2.687627 2.464869 2.686952 14 H 3.680586 3.027055 2.447013 3.408779 3.680351 15 H 3.679338 2.444310 3.030257 2.686627 3.029729 16 H 4.232286 3.679158 3.680960 2.686403 2.446285 17 N 2.128934 2.128904 2.128924 1.509404 2.128996 11 12 13 14 15 11 H 0.000000 12 H 1.786426 0.000000 13 C 2.685874 3.408910 0.000000 14 H 3.679577 4.232189 1.090156 0.000000 15 H 2.445376 3.679931 1.090128 1.786415 0.000000 16 H 3.027931 3.680312 1.090171 1.786533 1.786606 17 N 2.128826 2.128986 1.509417 2.128789 2.128931 16 17 16 H 0.000000 17 N 2.128940 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 1.076032 0.882941 -0.583885 2 1 0 1.841976 1.053344 0.172901 3 1 0 1.510966 0.383724 -1.449970 4 1 0 0.630053 1.831345 -0.884042 5 6 0 -0.611900 0.679664 1.200779 6 1 0 -1.047059 1.628280 0.885767 7 1 0 -1.385339 0.033318 1.616114 8 1 0 0.167450 0.854199 1.942812 9 6 0 -1.068108 -0.244932 -1.038004 10 1 0 -0.616321 -0.734842 -1.900751 11 1 0 -1.839153 -0.883759 -0.606922 12 1 0 -1.498387 0.711848 -1.334407 13 6 0 0.603967 -1.317695 0.421079 14 1 0 1.373527 -1.129743 1.170006 15 1 0 -0.180476 -1.947276 0.841384 16 1 0 1.042640 -1.800170 -0.452566 17 7 0 0.000025 -0.000020 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176160 4.6175438 4.6173603 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 213.0915723968 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= 6.01D-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= 0.716078 0.444899 0.462313 0.274890 Ang= 88.54 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181269104 A.U. after 6 cycles NFock= 6 Conv=0.82D-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 0.000003348 -0.000084667 0.000045702 2 1 0.000019849 0.000043548 -0.000013088 3 1 0.000017285 0.000025947 -0.000025781 4 1 0.000001297 -0.000008813 -0.000031819 5 6 -0.000000133 0.000004696 0.000019757 6 1 -0.000015153 0.000032475 -0.000011992 7 1 0.000050370 -0.000013384 -0.000022242 8 1 -0.000013824 -0.000013036 -0.000007766 9 6 0.000050134 -0.000017718 0.000058572 10 1 -0.000046799 -0.000035403 0.000011376 11 1 -0.000006862 -0.000010401 0.000004181 12 1 0.000004535 0.000054309 -0.000029658 13 6 -0.000039972 0.000063136 -0.000050144 14 1 0.000046397 0.000018375 0.000014452 15 1 -0.000015297 -0.000047996 0.000027946 16 1 -0.000005261 0.000019069 0.000027908 17 7 -0.000049913 -0.000030138 -0.000017403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084667 RMS 0.000032168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089441 RMS 0.000026036 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 1.65D-05 DEPred=-2.63D-07 R=-6.29D+01 Trust test=-6.29D+01 RLast= 9.58D-03 DXMaxT set to 1.26D-01 ITU= -1 1 -1 1 1 1 0 Eigenvalues --- 0.00155 0.00219 0.00311 0.00387 0.04249 Eigenvalues --- 0.04743 0.04881 0.05550 0.05813 0.05822 Eigenvalues --- 0.05823 0.05823 0.05831 0.05851 0.06261 Eigenvalues --- 0.12917 0.14446 0.14595 0.15544 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16025 0.16521 0.16752 0.26695 0.28132 Eigenvalues --- 0.28541 0.29524 0.34198 0.36783 0.37057 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37365 0.37502 0.55629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.57345306D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.10642 0.31229 0.29631 0.18119 0.10379 Iteration 1 RMS(Cart)= 0.00041788 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06009 0.00004 0.00005 -0.00002 0.00002 2.06011 R2 2.06014 0.00001 0.00003 -0.00002 0.00001 2.06015 R3 2.06011 0.00003 0.00003 0.00000 0.00002 2.06014 R4 2.85237 0.00002 0.00011 -0.00007 0.00005 2.85241 R5 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 R6 2.06012 -0.00002 0.00002 -0.00003 -0.00001 2.06012 R7 2.06011 -0.00001 -0.00002 0.00002 0.00000 2.06012 R8 2.85239 -0.00002 0.00011 -0.00009 0.00002 2.85240 R9 2.06011 -0.00004 0.00002 -0.00003 -0.00002 2.06009 R10 2.06010 0.00001 0.00002 -0.00001 0.00001 2.06011 R11 2.06008 0.00000 0.00002 -0.00002 0.00000 2.06009 R12 2.85236 0.00001 0.00014 -0.00010 0.00004 2.85240 R13 2.06010 0.00000 0.00005 -0.00005 0.00001 2.06010 R14 2.06004 0.00005 0.00008 -0.00005 0.00003 2.06007 R15 2.06012 0.00000 0.00003 -0.00003 0.00000 2.06013 R16 2.85238 0.00004 0.00000 0.00006 0.00006 2.85245 A1 1.92067 -0.00004 -0.00019 0.00016 -0.00004 1.92063 A2 1.92046 -0.00001 0.00010 -0.00011 -0.00001 1.92045 A3 1.90051 0.00003 -0.00009 0.00011 0.00002 1.90053 A4 1.92075 -0.00002 0.00006 -0.00007 -0.00001 1.92074 A5 1.90058 0.00005 0.00011 -0.00006 0.00005 1.90063 A6 1.90052 0.00000 0.00001 -0.00002 -0.00001 1.90050 A7 1.92069 0.00002 0.00008 -0.00006 0.00002 1.92071 A8 1.92062 -0.00003 0.00008 -0.00010 -0.00001 1.92061 A9 1.90051 0.00003 0.00008 -0.00007 0.00002 1.90053 A10 1.92069 0.00002 -0.00011 0.00015 0.00005 1.92073 A11 1.90047 -0.00008 -0.00005 -0.00006 -0.00011 1.90036 A12 1.90050 0.00004 -0.00010 0.00014 0.00004 1.90054 A13 1.92060 -0.00002 -0.00017 0.00019 0.00002 1.92062 A14 1.92071 0.00000 -0.00007 0.00006 -0.00001 1.92070 A15 1.90062 0.00006 0.00013 -0.00008 0.00005 1.90066 A16 1.92054 0.00003 0.00003 0.00002 0.00005 1.92059 A17 1.90039 0.00002 0.00005 -0.00002 0.00002 1.90041 A18 1.90062 -0.00009 0.00003 -0.00017 -0.00013 1.90049 A19 1.92055 0.00001 0.00008 -0.00004 0.00004 1.92059 A20 1.92068 -0.00005 -0.00004 -0.00001 -0.00005 1.92064 A21 1.90033 0.00006 0.00007 -0.00001 0.00006 1.90039 A22 1.92084 -0.00001 0.00002 -0.00004 -0.00002 1.92082 A23 1.90055 -0.00004 -0.00012 0.00007 -0.00006 1.90049 A24 1.90052 0.00004 -0.00001 0.00004 0.00002 1.90054 A25 1.91062 0.00002 0.00005 -0.00002 0.00003 1.91065 A26 1.91067 -0.00001 0.00005 -0.00006 -0.00002 1.91066 A27 1.91065 0.00001 -0.00006 0.00011 0.00004 1.91069 A28 1.91055 -0.00001 0.00011 -0.00016 -0.00005 1.91049 A29 1.91066 -0.00002 -0.00015 0.00013 -0.00002 1.91064 A30 1.91065 0.00002 0.00001 0.00001 0.00002 1.91067 D1 1.04757 0.00001 -0.00061 0.00077 0.00016 1.04773 D2 -3.14131 -0.00001 -0.00041 0.00051 0.00010 -3.14121 D3 -1.04687 0.00001 -0.00041 0.00056 0.00014 -1.04672 D4 -3.14116 0.00000 -0.00083 0.00098 0.00016 -3.14101 D5 -1.04686 -0.00001 -0.00063 0.00073 0.00010 -1.04676 D6 1.04759 0.00001 -0.00063 0.00077 0.00014 1.04773 D7 -1.04660 0.00001 -0.00069 0.00085 0.00016 -1.04644 D8 1.04770 -0.00001 -0.00049 0.00060 0.00011 1.04781 D9 -3.14104 0.00001 -0.00049 0.00064 0.00015 -3.14089 D10 1.04960 -0.00001 -0.00113 0.00027 -0.00086 1.04874 D11 -1.04478 0.00000 -0.00128 0.00046 -0.00082 -1.04561 D12 -3.13916 0.00000 -0.00127 0.00046 -0.00080 -3.13997 D13 -3.13917 -0.00002 -0.00101 0.00011 -0.00089 -3.14006 D14 1.04964 -0.00001 -0.00116 0.00031 -0.00086 1.04878 D15 -1.04474 -0.00001 -0.00115 0.00031 -0.00084 -1.04558 D16 -1.04476 -0.00002 -0.00122 0.00034 -0.00088 -1.04563 D17 -3.13914 -0.00001 -0.00138 0.00053 -0.00084 -3.13998 D18 1.04967 -0.00001 -0.00136 0.00054 -0.00082 1.04884 D19 1.04635 0.00000 0.00004 0.00071 0.00075 1.04710 D20 3.14070 0.00001 0.00020 0.00054 0.00074 3.14144 D21 -1.04809 -0.00001 0.00009 0.00061 0.00069 -1.04740 D22 3.14068 0.00002 -0.00006 0.00087 0.00081 3.14150 D23 -1.04815 0.00003 0.00010 0.00071 0.00081 -1.04735 D24 1.04624 0.00001 -0.00002 0.00077 0.00076 1.04700 D25 -1.04824 0.00002 0.00003 0.00078 0.00081 -1.04743 D26 1.04611 0.00002 0.00019 0.00062 0.00080 1.04691 D27 3.14050 0.00000 0.00007 0.00068 0.00075 3.14125 D28 1.04697 0.00000 -0.00013 -0.00008 -0.00020 1.04677 D29 -1.04743 -0.00002 -0.00006 -0.00019 -0.00025 -1.04768 D30 3.14144 0.00000 -0.00010 -0.00008 -0.00018 3.14126 D31 3.14117 0.00002 -0.00006 -0.00009 -0.00015 3.14102 D32 1.04676 0.00000 0.00001 -0.00021 -0.00020 1.04657 D33 -1.04755 0.00001 -0.00003 -0.00010 -0.00013 -1.04768 D34 -1.04736 0.00000 -0.00011 -0.00008 -0.00019 -1.04756 D35 3.14142 -0.00002 -0.00004 -0.00020 -0.00024 3.14118 D36 1.04710 0.00000 -0.00009 -0.00009 -0.00017 1.04693 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001694 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-1.707019D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0901 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.046 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0342 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8911 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0507 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8951 -DE/DX = 0.0001 ! ! A6 A(4,1,17) 108.8915 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0472 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0433 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8913 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0471 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8888 -DE/DX = -0.0001 ! ! A12 A(8,5,17) 108.8906 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0422 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0483 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8974 -DE/DX = 0.0001 ! ! A16 A(11,9,12) 110.0389 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8844 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8975 -DE/DX = -0.0001 ! ! A19 A(14,13,15) 110.0395 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0471 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8807 -DE/DX = 0.0001 ! ! A22 A(15,13,16) 110.0559 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8934 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8917 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4703 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4736 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4721 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4663 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.473 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.472 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0211 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.984 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9811 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -179.9754 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9805 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0224 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -59.966 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0289 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9681 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.1377 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.8616 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -179.8607 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.861 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.1397 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -59.8594 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.8601 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -179.8594 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.1415 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9516 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.949 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0513 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9479 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0548 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9449 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0598 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9375 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9372 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9872 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0133 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.9911 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9757 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9752 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0204 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0095 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.99 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9944 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388398 -2.681571 -1.243806 2 1 0 1.019953 -1.655617 -1.233917 3 1 0 2.478521 -2.687241 -1.234390 4 1 0 1.019540 -3.202356 -2.127654 5 6 0 -0.624191 -3.393692 -0.011801 6 1 0 -0.976939 -3.911456 -0.903965 7 1 0 -0.977158 -3.907481 0.882575 8 1 0 -0.977324 -2.362308 -0.014181 9 6 0 1.388485 -4.816468 -0.011785 10 1 0 2.478592 -4.805455 -0.012541 11 1 0 1.020572 -5.320964 0.881841 12 1 0 1.019232 -5.321426 -0.904585 13 6 0 1.388106 -2.682069 1.221066 14 1 0 1.019480 -1.656175 1.211391 15 1 0 1.019177 -3.203251 2.104605 16 1 0 2.478223 -2.687565 1.211737 17 7 0 0.885226 -3.393432 -0.011579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090152 0.000000 3 H 1.090178 1.786524 0.000000 4 H 1.090166 1.786385 1.786586 0.000000 5 C 2.464846 2.686574 3.408903 2.686131 0.000000 6 H 2.687550 3.030718 3.680772 2.446664 1.090169 7 H 3.408842 3.679522 4.232286 3.680419 1.090171 8 H 2.685246 2.444643 3.679314 3.026535 1.090166 9 C 2.464885 3.408871 2.686363 2.686704 2.464783 10 H 2.686152 3.679791 2.445351 3.028607 3.408861 11 H 3.408821 4.232163 3.679748 3.680429 2.686675 12 H 2.687041 3.680573 3.029394 2.446703 2.685901 13 C 2.464872 2.686277 2.686689 3.408881 2.464895 14 H 2.686174 2.445308 3.028819 3.679661 2.686414 15 H 3.408860 3.679796 3.680331 4.232260 2.686280 16 H 2.686530 3.028645 2.446127 3.680258 3.408905 17 N 1.509407 2.128911 2.128981 2.128926 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786545 0.000000 8 H 1.786498 1.786542 0.000000 9 C 2.685193 2.687453 3.408806 0.000000 10 H 3.678935 3.681005 4.232295 1.090163 0.000000 11 H 3.027519 2.447215 3.680774 1.090157 1.786474 12 H 2.443914 3.029646 3.679054 1.090148 1.786533 13 C 3.408898 2.685272 2.687627 2.464869 2.686952 14 H 3.680586 3.027055 2.447013 3.408779 3.680351 15 H 3.679338 2.444310 3.030257 2.686627 3.029729 16 H 4.232286 3.679158 3.680960 2.686403 2.446285 17 N 2.128934 2.128904 2.128924 1.509404 2.128996 11 12 13 14 15 11 H 0.000000 12 H 1.786426 0.000000 13 C 2.685874 3.408910 0.000000 14 H 3.679577 4.232189 1.090156 0.000000 15 H 2.445376 3.679931 1.090128 1.786415 0.000000 16 H 3.027931 3.680312 1.090171 1.786533 1.786606 17 N 2.128826 2.128986 1.509417 2.128789 2.128931 16 17 16 H 0.000000 17 N 2.128940 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 1.076032 0.882941 -0.583885 2 1 0 1.841976 1.053344 0.172901 3 1 0 1.510966 0.383724 -1.449970 4 1 0 0.630053 1.831345 -0.884042 5 6 0 -0.611900 0.679664 1.200779 6 1 0 -1.047059 1.628280 0.885767 7 1 0 -1.385339 0.033318 1.616114 8 1 0 0.167450 0.854199 1.942812 9 6 0 -1.068108 -0.244932 -1.038004 10 1 0 -0.616321 -0.734842 -1.900751 11 1 0 -1.839153 -0.883759 -0.606922 12 1 0 -1.498387 0.711848 -1.334407 13 6 0 0.603967 -1.317695 0.421079 14 1 0 1.373527 -1.129743 1.170006 15 1 0 -0.180476 -1.947276 0.841384 16 1 0 1.042640 -1.800170 -0.452566 17 7 0 0.000025 -0.000020 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176160 4.6175438 4.6173603 ********************************************************************** 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 -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92557 -0.92556 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69896 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58036 -0.58034 -0.58034 -0.57935 -0.57935 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02630 -0.01162 -0.01161 Alpha virt. eigenvalues -- -0.00426 -0.00425 -0.00424 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29164 0.29165 0.29166 0.29680 Alpha virt. eigenvalues -- 0.29681 0.37132 0.44843 0.44844 0.44845 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54825 0.62476 0.62482 Alpha virt. eigenvalues -- 0.62483 0.67848 0.67853 0.67854 0.67970 Alpha virt. eigenvalues -- 0.73004 0.73117 0.73119 0.73120 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77915 0.77917 0.77917 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27489 1.27494 1.27503 1.30283 Alpha virt. eigenvalues -- 1.30285 1.30287 1.58820 1.61880 1.61881 Alpha virt. eigenvalues -- 1.61882 1.63900 1.63903 1.69271 1.69277 Alpha virt. eigenvalues -- 1.69281 1.82224 1.82226 1.82230 1.83660 Alpha virt. eigenvalues -- 1.86854 1.86861 1.86862 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91324 1.92365 1.92368 2.10497 Alpha virt. eigenvalues -- 2.10497 2.10500 2.21817 2.21821 2.21822 Alpha virt. eigenvalues -- 2.40719 2.40723 2.44136 2.44141 2.44146 Alpha virt. eigenvalues -- 2.47242 2.47841 2.47842 2.47849 2.66404 Alpha virt. eigenvalues -- 2.66411 2.66414 2.71267 2.71269 2.75276 Alpha virt. eigenvalues -- 2.75279 2.75280 2.95985 3.03759 3.03762 Alpha virt. eigenvalues -- 3.03764 3.20522 3.20524 3.20530 3.23323 Alpha virt. eigenvalues -- 3.23329 3.23331 3.32453 3.32456 3.96326 Alpha virt. eigenvalues -- 4.31131 4.33175 4.33176 4.33179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928830 0.390114 0.390125 0.390123 -0.045934 -0.002990 2 H 0.390114 0.499886 -0.023027 -0.023048 -0.002999 -0.000386 3 H 0.390125 -0.023027 0.499837 -0.023026 0.003862 0.000009 4 H 0.390123 -0.023048 -0.023026 0.499876 -0.002979 0.003150 5 C -0.045934 -0.002999 0.003862 -0.002979 4.928648 0.390129 6 H -0.002990 -0.000386 0.000009 0.003150 0.390129 0.499894 7 H 0.003863 0.000010 -0.000192 0.000011 0.390122 -0.023038 8 H -0.002992 0.003162 0.000012 -0.000392 0.390121 -0.023034 9 C -0.045938 0.003863 -0.002992 -0.002986 -0.045939 -0.003000 10 H -0.002994 0.000011 0.003158 -0.000389 0.003862 0.000012 11 H 0.003864 -0.000192 0.000010 0.000010 -0.002980 -0.000390 12 H -0.002984 0.000010 -0.000388 0.003150 -0.003001 0.003166 13 C -0.045939 -0.002995 -0.002989 0.003863 -0.045909 0.003862 14 H -0.002995 0.003159 -0.000389 0.000011 -0.002979 0.000010 15 H 0.003862 0.000011 0.000010 -0.000192 -0.003002 0.000011 16 H -0.002985 -0.000389 0.003153 0.000010 0.003862 -0.000192 17 N 0.240708 -0.028835 -0.028828 -0.028843 0.240655 -0.028830 7 8 9 10 11 12 1 C 0.003863 -0.002992 -0.045938 -0.002994 0.003864 -0.002984 2 H 0.000010 0.003162 0.003863 0.000011 -0.000192 0.000010 3 H -0.000192 0.000012 -0.002992 0.003158 0.000010 -0.000388 4 H 0.000011 -0.000392 -0.002986 -0.000389 0.000010 0.003150 5 C 0.390122 0.390121 -0.045939 0.003862 -0.002980 -0.003001 6 H -0.023038 -0.023034 -0.003000 0.000012 -0.000390 0.003166 7 H 0.499936 -0.023042 -0.002982 0.000009 0.003146 -0.000387 8 H -0.023042 0.499913 0.003863 -0.000192 0.000010 0.000011 9 C -0.002982 0.003863 4.928706 0.390120 0.390121 0.390130 10 H 0.000009 -0.000192 0.390120 0.499893 -0.023033 -0.023037 11 H 0.003146 0.000010 0.390121 -0.023033 0.499917 -0.023046 12 H -0.000387 0.000011 0.390130 -0.023037 -0.023046 0.499897 13 C -0.002994 -0.002985 -0.045930 -0.002986 -0.002993 0.003861 14 H -0.000391 0.003148 0.003864 0.000010 0.000011 -0.000192 15 H 0.003164 -0.000387 -0.002994 -0.000387 0.003157 0.000010 16 H 0.000011 0.000009 -0.002987 0.003152 -0.000390 0.000011 17 N -0.028847 -0.028833 0.240684 -0.028829 -0.028842 -0.028833 13 14 15 16 17 1 C -0.045939 -0.002995 0.003862 -0.002985 0.240708 2 H -0.002995 0.003159 0.000011 -0.000389 -0.028835 3 H -0.002989 -0.000389 0.000010 0.003153 -0.028828 4 H 0.003863 0.000011 -0.000192 0.000010 -0.028843 5 C -0.045909 -0.002979 -0.003002 0.003862 0.240655 6 H 0.003862 0.000010 0.000011 -0.000192 -0.028830 7 H -0.002994 -0.000391 0.003164 0.000011 -0.028847 8 H -0.002985 0.003148 -0.000387 0.000009 -0.028833 9 C -0.045930 0.003864 -0.002994 -0.002987 0.240684 10 H -0.002986 0.000010 -0.000387 0.003152 -0.028829 11 H -0.002993 0.000011 0.003157 -0.000390 -0.028842 12 H 0.003861 -0.000192 0.000010 0.000011 -0.028833 13 C 4.928659 0.390121 0.390126 0.390126 0.240684 14 H 0.390121 0.499927 -0.023042 -0.023036 -0.028844 15 H 0.390126 -0.023042 0.499882 -0.023029 -0.028830 16 H 0.390126 -0.023036 -0.023029 0.499876 -0.028841 17 N 0.240684 -0.028844 -0.028830 -0.028841 6.780366 Mulliken charges: 1 1 C -0.195737 2 H 0.181647 3 H 0.181655 4 H 0.181653 5 C -0.195539 6 H 0.181620 7 H 0.181602 8 H 0.181608 9 C -0.195604 10 H 0.181620 11 H 0.181620 12 H 0.181622 13 C -0.195583 14 H 0.181608 15 H 0.181630 16 H 0.181639 17 N -0.397061 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349218 5 C 0.349291 9 C 0.349258 13 C 0.349294 17 N -0.397061 Electronic spatial extent (au): = 447.1157 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8376 YY= -25.8373 ZZ= -25.8381 XY= 0.0000 XZ= -0.0004 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0004 ZZ= -0.0005 XY= 0.0000 XZ= -0.0004 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0106 YYY= -0.4870 ZZZ= 0.1784 XYY= 0.5723 XXY= 0.1983 XXZ= -0.4709 XZZ= -0.5817 YZZ= 0.2899 YYZ= 0.2907 XYZ= -0.6162 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.5845 YYYY= -174.7433 ZZZZ= -176.5963 XXXY= 3.9402 XXXZ= 1.4826 YYYX= -3.3884 YYYZ= -4.0375 ZZZX= -0.1528 ZZZY= 4.8837 XXYY= -56.1705 XXZZ= -54.3078 YYZZ= -58.1385 XXYZ= -0.8444 YYXZ= -1.3323 ZZXY= -0.5515 N-N= 2.130915723968D+02 E-N=-9.116438893633D+02 KE= 2.120122477645D+02 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\27- Feb-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\[N(CH3)4]+ Optim ization\\1,1\C,1.3883977474,-2.6815714752,-1.2438056678\H,1.019952826, -1.6556169605,-1.2339165192\H,2.4785206853,-2.6872411281,-1.2343899021 \H,1.0195400008,-3.2023564184,-2.1276544574\C,-0.6241911034,-3.3936916 863,-0.0118008007\H,-0.9769389661,-3.9114555972,-0.9039653772\H,-0.977 1581977,-3.9074808638,0.8825748339\H,-0.9773237313,-2.3623075267,-0.01 41809958\C,1.3884848216,-4.8164676886,-0.0117847274\H,2.4785915373,-4. 8054546581,-0.0125409815\H,1.0205723682,-5.3209643674,0.8818405082\H,1 .0192317387,-5.3214263676,-0.9045845283\C,1.3881058594,-2.682069485,1. 2210664255\H,1.0194796414,-1.6561745317,1.2113911535\H,1.0191772579,-3 .203251085,2.1046053477\H,2.4782228354,-2.687565129,1.2117365869\N,0.8 852260791,-3.3934317316,-0.0115786606\\Version=ES64L-G09RevD.01\State= 1-A\HF=-214.1812691\RMSD=8.244e-09\RMSF=3.217e-05\Dipole=-0.0000057,0. 0000457,-0.0000639\Quadrupole=0.0001866,-0.0002543,0.0000677,0.0002508 ,0.0002458,-0.0002174\PG=C01 [X(C4H12N1)]\\@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 5 minutes 50.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 14:21:12 2014.