Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69503/Gau-14827.inp -scrdir=/home/scan-user-1/run/69503/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3652581.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- N2stopt ------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.42768 -2.86928 1.24911 H 4.51842 -2.87871 1.23376 H 3.05538 -1.84396 1.23226 H 3.0545 -3.39566 2.1287 C 1.3885 -3.58996 0.00001 H 1.04371 -2.55499 0.0003 H 1.04273 -4.10693 -0.89621 H 1.04274 -4.10742 0.89594 C 3.4282 -5.03268 -0.00017 H 3.05591 -5.53141 -0.89614 H 4.51888 -5.01347 -0.0001 H 3.05581 -5.53166 0.89563 C 3.42767 -2.86899 -1.24896 H 3.05541 -1.84366 -1.23183 H 4.51841 -2.87848 -1.23365 H 3.05443 -3.39513 -2.12867 N 2.91819 -3.59041 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0909 estimate D2E/DX2 ! ! R2 R(1,3) 1.0909 estimate D2E/DX2 ! ! R3 R(1,4) 1.0909 estimate D2E/DX2 ! ! R4 R(1,17) 1.5297 estimate D2E/DX2 ! ! R5 R(5,6) 1.0909 estimate D2E/DX2 ! ! R6 R(5,7) 1.0909 estimate D2E/DX2 ! ! R7 R(5,8) 1.0909 estimate D2E/DX2 ! ! R8 R(5,17) 1.5297 estimate D2E/DX2 ! ! R9 R(9,10) 1.0909 estimate D2E/DX2 ! ! R10 R(9,11) 1.0909 estimate D2E/DX2 ! ! R11 R(9,12) 1.0909 estimate D2E/DX2 ! ! R12 R(9,17) 1.5298 estimate D2E/DX2 ! ! R13 R(13,14) 1.0909 estimate D2E/DX2 ! ! R14 R(13,15) 1.0909 estimate D2E/DX2 ! ! R15 R(13,16) 1.0909 estimate D2E/DX2 ! ! R16 R(13,17) 1.5297 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.4341 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.4394 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.5094 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.4391 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.4689 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.4819 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.4657 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.4655 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.4422 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.4548 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.4709 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.4707 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.4447 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.4143 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.5019 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.4447 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.4654 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.5021 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.4339 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.4389 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.4687 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.4394 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.5096 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.4823 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4466 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4816 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4791 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4915 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4466 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4818 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.988 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.9719 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0523 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0134 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.9705 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9463 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.9754 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0407 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9351 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9803 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9904 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -59.9992 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9793 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0107 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9997 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0184 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9917 estimate D2E/DX2 ! ! D18 D(8,5,17,13) -179.9979 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9874 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9988 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -59.9901 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0075 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -179.9962 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.015 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9977 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -59.991 estimate D2E/DX2 ! ! D27 D(12,9,17,13) -179.9798 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -59.9427 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 60.017 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -179.9667 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 60.0557 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -179.9847 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -59.9684 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -179.9314 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -59.9717 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 60.0446 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 3.427679 -2.869277 1.249113 2 1 0 4.518421 -2.878712 1.233762 3 1 0 3.055378 -1.843962 1.232263 4 1 0 3.054500 -3.395659 2.128703 5 6 0 1.388503 -3.589955 0.000008 6 1 0 1.043711 -2.554991 0.000299 7 1 0 1.042729 -4.106926 -0.896205 8 1 0 1.042742 -4.107423 0.895938 9 6 0 3.428195 -5.032676 -0.000165 10 1 0 3.055912 -5.531415 -0.896140 11 1 0 4.518883 -5.013465 -0.000100 12 1 0 3.055809 -5.531659 0.895632 13 6 0 3.427665 -2.868991 -1.248956 14 1 0 3.055415 -1.843661 -1.231831 15 1 0 4.518407 -2.878480 -1.233653 16 1 0 3.054425 -3.395128 -2.128667 17 7 0 2.918185 -3.590410 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090891 0.000000 3 H 1.090946 1.791983 0.000000 4 H 1.090880 1.791987 1.792029 0.000000 5 C 2.497575 3.438663 2.710243 2.710100 0.000000 6 H 2.709542 3.701329 2.463758 3.046325 1.090886 7 H 3.438335 4.257429 3.701640 3.701782 1.090879 8 H 2.710288 3.701918 3.047470 2.464445 1.090878 9 C 2.498198 2.711223 3.438861 2.711374 2.498357 10 H 3.439084 3.703005 4.257630 3.702854 2.711568 11 H 2.710867 2.465682 3.702204 3.048527 3.438846 12 H 2.711368 3.048228 3.703030 2.466366 2.711506 13 C 2.498069 2.711777 2.710301 3.438781 2.497575 14 H 2.710268 3.048092 2.464094 3.701606 2.710270 15 H 2.711807 2.467415 3.048184 3.703503 3.438665 16 H 3.438784 3.703498 3.701617 4.257370 2.710076 17 N 1.529674 2.142298 2.141816 2.141936 1.529682 6 7 8 9 10 6 H 0.000000 7 H 1.792267 0.000000 8 H 1.792265 1.792143 0.000000 9 C 3.438704 2.711153 2.710992 0.000000 10 H 3.702925 2.466186 3.048303 1.090920 0.000000 11 H 4.256867 3.702494 3.702344 1.090857 1.792050 12 H 3.702798 3.048448 2.465945 1.090921 1.791772 13 C 2.709699 2.710136 3.438334 2.498202 2.711306 14 H 2.463958 3.047280 3.701739 3.438864 3.703001 15 H 3.701458 3.701795 4.257429 2.711202 3.048093 16 H 3.046522 2.464252 3.701684 2.711418 2.466343 17 N 2.141435 2.141800 2.141797 1.529785 2.142320 11 12 13 14 15 11 H 0.000000 12 H 1.792051 0.000000 13 C 2.710935 3.439089 0.000000 14 H 3.702237 4.257632 1.090947 0.000000 15 H 2.465728 3.703027 1.090891 1.791982 0.000000 16 H 3.048680 3.702857 1.090880 1.792028 1.791987 17 N 2.141803 2.142323 1.529674 2.141814 2.142301 16 17 16 H 0.000000 17 N 2.141942 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5184469 4.5176637 4.5164204 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1219317741 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43613632. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.180449315 A.U. after 12 cycles Convg = 0.2499D-08 -V/T = 2.0109 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64712 -10.41498 -10.41497 -10.41497 -10.41496 Alpha occ. eigenvalues -- -1.18257 -0.92034 -0.92032 -0.92027 -0.80603 Alpha occ. eigenvalues -- -0.69315 -0.69310 -0.69305 -0.62093 -0.62092 Alpha occ. eigenvalues -- -0.58114 -0.58112 -0.58111 -0.57647 -0.57644 Alpha occ. eigenvalues -- -0.57640 Alpha virt. eigenvalues -- -0.13552 -0.07487 -0.06804 -0.06797 -0.06794 Alpha virt. eigenvalues -- -0.02924 -0.02921 -0.02918 -0.00992 -0.00984 Alpha virt. eigenvalues -- -0.00737 -0.00735 -0.00735 0.03812 0.03818 Alpha virt. eigenvalues -- 0.03819 0.28960 0.28965 0.28968 0.29576 Alpha virt. eigenvalues -- 0.29580 0.36241 0.44732 0.44738 0.44741 Alpha virt. eigenvalues -- 0.54703 0.54706 0.54712 0.62445 0.62448 Alpha virt. eigenvalues -- 0.62467 0.67207 0.67750 0.67756 0.67760 Alpha virt. eigenvalues -- 0.72874 0.73252 0.73254 0.73254 0.74112 Alpha virt. eigenvalues -- 0.74116 0.77920 0.77923 0.77931 1.03889 Alpha virt. eigenvalues -- 1.03891 1.26296 1.26323 1.26358 1.29756 Alpha virt. eigenvalues -- 1.29759 1.29760 1.57475 1.60188 1.60192 Alpha virt. eigenvalues -- 1.60196 1.64045 1.64063 1.68128 1.68145 Alpha virt. eigenvalues -- 1.68166 1.82201 1.82214 1.82217 1.83539 Alpha virt. eigenvalues -- 1.86021 1.86030 1.86044 1.90355 1.90956 Alpha virt. eigenvalues -- 1.90959 1.90972 1.91349 1.91366 2.11024 Alpha virt. eigenvalues -- 2.11040 2.11042 2.21760 2.21781 2.21784 Alpha virt. eigenvalues -- 2.40128 2.40137 2.43719 2.43727 2.43736 Alpha virt. eigenvalues -- 2.45761 2.47049 2.47083 2.47084 2.66137 Alpha virt. eigenvalues -- 2.66143 2.66149 2.69941 2.69954 2.73544 Alpha virt. eigenvalues -- 2.73546 2.73568 2.95710 3.03829 3.03830 Alpha virt. eigenvalues -- 3.03850 3.20484 3.20488 3.20493 3.23059 Alpha virt. eigenvalues -- 3.23070 3.23075 3.31133 3.31144 3.93334 Alpha virt. eigenvalues -- 4.29728 4.32622 4.32637 4.32643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922171 0.389618 0.389616 0.389625 -0.043073 -0.002713 2 H 0.389618 0.499793 -0.023047 -0.023047 0.003576 0.000004 3 H 0.389616 -0.023047 0.499920 -0.023047 -0.002717 0.003052 4 H 0.389625 -0.023047 -0.023047 0.499856 -0.002712 -0.000359 5 C -0.043073 0.003576 -0.002717 -0.002712 4.922120 0.389635 6 H -0.002713 0.000004 0.003052 -0.000359 0.389635 0.499908 7 H 0.003579 -0.000176 0.000004 0.000005 0.389632 -0.023032 8 H -0.002709 0.000004 -0.000357 0.003048 0.389632 -0.023032 9 C -0.043002 -0.002703 0.003575 -0.002701 -0.042978 0.003577 10 H 0.003572 0.000004 -0.000176 0.000004 -0.002702 0.000004 11 H -0.002705 0.003042 0.000004 -0.000357 0.003575 -0.000176 12 H -0.002702 -0.000357 0.000004 0.003036 -0.002704 0.000004 13 C -0.043032 -0.002695 -0.002714 0.003576 -0.043073 -0.002712 14 H -0.002714 -0.000357 0.003051 0.000005 -0.002715 0.003051 15 H -0.002695 0.003031 -0.000357 0.000004 0.003576 0.000004 16 H 0.003575 0.000004 0.000005 -0.000176 -0.002713 -0.000359 17 N 0.236200 -0.028344 -0.028376 -0.028368 0.236121 -0.028410 7 8 9 10 11 12 1 C 0.003579 -0.002709 -0.043002 0.003572 -0.002705 -0.002702 2 H -0.000176 0.000004 -0.002703 0.000004 0.003042 -0.000357 3 H 0.000004 -0.000357 0.003575 -0.000176 0.000004 0.000004 4 H 0.000005 0.003048 -0.002701 0.000004 -0.000357 0.003036 5 C 0.389632 0.389632 -0.042978 -0.002702 0.003575 -0.002704 6 H -0.023032 -0.023032 0.003577 0.000004 -0.000176 0.000004 7 H 0.499838 -0.023038 -0.002701 0.003038 0.000004 -0.000357 8 H -0.023038 0.499838 -0.002702 -0.000357 0.000004 0.003039 9 C -0.002701 -0.002702 4.922178 0.389611 0.389626 0.389611 10 H 0.003038 -0.000357 0.389611 0.499799 -0.023037 -0.023067 11 H 0.000004 0.000004 0.389626 -0.023037 0.499823 -0.023036 12 H -0.000357 0.003039 0.389611 -0.023067 -0.023036 0.499799 13 C -0.002710 0.003579 -0.043002 -0.002702 -0.002705 0.003572 14 H -0.000358 0.000004 0.003575 0.000004 0.000004 -0.000176 15 H 0.000004 -0.000176 -0.002703 -0.000357 0.003042 0.000004 16 H 0.003049 0.000005 -0.002701 0.003037 -0.000357 0.000004 17 N -0.028382 -0.028382 0.236192 -0.028342 -0.028379 -0.028342 13 14 15 16 17 1 C -0.043032 -0.002714 -0.002695 0.003575 0.236200 2 H -0.002695 -0.000357 0.003031 0.000004 -0.028344 3 H -0.002714 0.003051 -0.000357 0.000005 -0.028376 4 H 0.003576 0.000005 0.000004 -0.000176 -0.028368 5 C -0.043073 -0.002715 0.003576 -0.002713 0.236121 6 H -0.002712 0.003051 0.000004 -0.000359 -0.028410 7 H -0.002710 -0.000358 0.000004 0.003049 -0.028382 8 H 0.003579 0.000004 -0.000176 0.000005 -0.028382 9 C -0.043002 0.003575 -0.002703 -0.002701 0.236192 10 H -0.002702 0.000004 -0.000357 0.003037 -0.028342 11 H -0.002705 0.000004 0.003042 -0.000357 -0.028379 12 H 0.003572 -0.000176 0.000004 0.000004 -0.028342 13 C 4.922171 0.389616 0.389618 0.389625 0.236200 14 H 0.389616 0.499921 -0.023047 -0.023047 -0.028377 15 H 0.389618 -0.023047 0.499792 -0.023046 -0.028344 16 H 0.389625 -0.023047 -0.023046 0.499855 -0.028367 17 N 0.236200 -0.028377 -0.028344 -0.028367 6.804596 Mulliken atomic charges: 1 1 C -0.192611 2 H 0.181649 3 H 0.181558 4 H 0.181608 5 C -0.192478 6 H 0.181553 7 H 0.181600 8 H 0.181600 9 C -0.192752 10 H 0.181667 11 H 0.181627 12 H 0.181666 13 C -0.192612 14 H 0.181559 15 H 0.181649 16 H 0.181608 17 N -0.408894 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.352205 5 C 0.352276 9 C 0.352209 13 C 0.352205 17 N -0.408894 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 3664.9309 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.0163 Y= -17.2451 Z= 0.0000 Tot= 22.2227 Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.1643 YY= 36.1855 ZZ= -25.7332 XY= -50.3235 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6254 YY= 27.6466 ZZ= -34.2720 XY= -50.3235 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -107.1433 YYY= 53.9689 ZZZ= -0.0003 XYY= 106.2015 XXY= -54.4505 XXZ= 0.0001 XZZ= -74.4881 YZZ= 93.2409 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1151.6361 YYYY= -1353.7918 ZZZZ= -174.3981 XXXY= 384.6697 XXXZ= 0.0007 YYYX= 146.3719 YYYZ= -0.0027 ZZZX= 0.0015 ZZZY= 0.0014 XXYY= -81.4378 XXZZ= -276.9704 YYZZ= -395.9616 XXYZ= -0.0003 YYXZ= -0.0019 ZZXY= 274.5378 N-N= 2.111219317741D+02 E-N=-9.077032289295D+02 KE= 2.118785170723D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003401007 -0.004802357 -0.008336266 2 1 -0.000668407 0.000122074 0.000203486 3 1 0.000338434 -0.000599281 0.000214055 4 1 0.000337670 0.000475710 -0.000404978 5 6 0.010217466 -0.000009795 -0.000000663 6 1 -0.000022991 -0.000724989 -0.000001127 7 1 -0.000015530 0.000352529 0.000618213 8 1 -0.000016060 0.000354206 -0.000616553 9 6 -0.003411688 0.009634135 0.000000300 10 1 0.000339236 0.000125363 0.000615327 11 1 -0.000658488 -0.000245569 -0.000000458 12 1 0.000340012 0.000126217 -0.000615348 13 6 -0.003401168 -0.004802237 0.008335782 14 1 0.000338212 -0.000599539 -0.000214507 15 1 -0.000668199 0.000122269 -0.000202995 16 1 0.000337949 0.000475164 0.000405889 17 7 0.000014557 -0.000003899 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.010217466 RMS 0.002880621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010219124 RMS 0.002269543 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 0.04730 Eigenvalues --- 0.04732 0.04739 0.05896 0.05896 0.05896 Eigenvalues --- 0.05898 0.05900 0.05900 0.05901 0.05904 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 0.16000 0.29443 Eigenvalues --- 0.29453 0.29454 0.29454 0.34703 0.34704 Eigenvalues --- 0.34706 0.34707 0.34710 0.34710 0.34710 Eigenvalues --- 0.34711 0.34711 0.34711 0.34711 0.34714 RFO step: Lambda=-1.42848503D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01446730 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06148 -0.00067 0.00000 -0.00193 -0.00193 2.05956 R2 2.06159 -0.00068 0.00000 -0.00196 -0.00196 2.05963 R3 2.06146 -0.00067 0.00000 -0.00193 -0.00193 2.05954 R4 2.89067 -0.01019 0.00000 -0.03444 -0.03444 2.85623 R5 2.06148 -0.00068 0.00000 -0.00195 -0.00195 2.05953 R6 2.06146 -0.00067 0.00000 -0.00193 -0.00193 2.05954 R7 2.06146 -0.00067 0.00000 -0.00192 -0.00192 2.05954 R8 2.89068 -0.01016 0.00000 -0.03434 -0.03434 2.85634 R9 2.06154 -0.00068 0.00000 -0.00194 -0.00194 2.05960 R10 2.06142 -0.00067 0.00000 -0.00191 -0.00191 2.05951 R11 2.06154 -0.00068 0.00000 -0.00195 -0.00195 2.05960 R12 2.89087 -0.01022 0.00000 -0.03454 -0.03454 2.85633 R13 2.06159 -0.00068 0.00000 -0.00196 -0.00196 2.05963 R14 2.06148 -0.00067 0.00000 -0.00192 -0.00192 2.05956 R15 2.06146 -0.00067 0.00000 -0.00193 -0.00193 2.05954 R16 2.89067 -0.01019 0.00000 -0.03444 -0.03444 2.85623 A1 1.92744 -0.00024 0.00000 -0.00147 -0.00147 1.92597 A2 1.92753 -0.00023 0.00000 -0.00147 -0.00147 1.92606 A3 1.89385 0.00024 0.00000 0.00146 0.00146 1.89530 A4 1.92753 -0.00024 0.00000 -0.00147 -0.00147 1.92606 A5 1.89314 0.00025 0.00000 0.00158 0.00158 1.89472 A6 1.89337 0.00025 0.00000 0.00154 0.00153 1.89490 A7 1.92799 -0.00025 0.00000 -0.00156 -0.00156 1.92643 A8 1.92799 -0.00025 0.00000 -0.00156 -0.00156 1.92643 A9 1.89267 0.00027 0.00000 0.00167 0.00167 1.89434 A10 1.92780 -0.00025 0.00000 -0.00155 -0.00156 1.92624 A11 1.89317 0.00026 0.00000 0.00159 0.00159 1.89476 A12 1.89317 0.00026 0.00000 0.00159 0.00159 1.89476 A13 1.92762 -0.00024 0.00000 -0.00146 -0.00146 1.92617 A14 1.92709 -0.00023 0.00000 -0.00141 -0.00141 1.92568 A15 1.89372 0.00023 0.00000 0.00143 0.00143 1.89515 A16 1.92762 -0.00024 0.00000 -0.00145 -0.00146 1.92617 A17 1.89308 0.00026 0.00000 0.00162 0.00162 1.89470 A18 1.89372 0.00023 0.00000 0.00143 0.00143 1.89515 A19 1.92743 -0.00024 0.00000 -0.00147 -0.00147 1.92597 A20 1.92752 -0.00024 0.00000 -0.00147 -0.00147 1.92606 A21 1.89314 0.00025 0.00000 0.00158 0.00158 1.89472 A22 1.92753 -0.00023 0.00000 -0.00146 -0.00147 1.92607 A23 1.89385 0.00024 0.00000 0.00146 0.00145 1.89530 A24 1.89337 0.00025 0.00000 0.00153 0.00153 1.89490 A25 1.91020 0.00001 0.00000 0.00011 0.00011 1.91031 A26 1.91081 0.00000 0.00000 -0.00005 -0.00005 1.91077 A27 1.91077 -0.00001 0.00000 -0.00001 -0.00001 1.91076 A28 1.91099 -0.00001 0.00000 -0.00010 -0.00010 1.91089 A29 1.91020 0.00001 0.00000 0.00011 0.00011 1.91031 A30 1.91082 0.00000 0.00000 -0.00005 -0.00005 1.91077 D1 3.14138 -0.00001 0.00000 0.00009 0.00009 3.14147 D2 1.04671 0.00000 0.00000 0.00017 0.00017 1.04688 D3 -1.04811 0.00000 0.00000 0.00027 0.00027 -1.04784 D4 -1.04743 -0.00001 0.00000 0.00008 0.00008 -1.04735 D5 3.14108 0.00000 0.00000 0.00017 0.00017 3.14124 D6 1.04626 0.00000 0.00000 0.00027 0.00027 1.04653 D7 1.04677 0.00000 0.00000 0.00012 0.00012 1.04688 D8 -1.04791 0.00000 0.00000 0.00020 0.00020 -1.04771 D9 3.14046 0.00001 0.00000 0.00030 0.00030 3.14076 D10 1.04685 0.00000 0.00000 0.00022 0.00022 1.04708 D11 3.14143 0.00000 0.00000 0.00017 0.00017 3.14159 D12 -1.04718 0.00000 0.00000 0.00011 0.00011 -1.04708 D13 3.14123 0.00000 0.00000 0.00023 0.00023 3.14146 D14 -1.04738 0.00000 0.00000 0.00018 0.00018 -1.04720 D15 1.04719 0.00000 0.00000 0.00012 0.00012 1.04731 D16 -1.04752 0.00000 0.00000 0.00021 0.00021 -1.04731 D17 1.04705 0.00000 0.00000 0.00015 0.00015 1.04720 D18 -3.14156 0.00000 0.00000 0.00009 0.00009 -3.14146 D19 3.14137 0.00000 0.00000 -0.00004 -0.00004 3.14133 D20 1.04718 0.00000 0.00000 -0.00008 -0.00008 1.04709 D21 -1.04702 0.00000 0.00000 -0.00012 -0.00012 -1.04714 D22 -1.04733 0.00000 0.00000 -0.00003 -0.00003 -1.04735 D23 -3.14153 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D24 1.04746 0.00000 0.00000 -0.00010 -0.00010 1.04736 D25 1.04716 0.00000 0.00000 -0.00001 -0.00001 1.04715 D26 -1.04704 0.00000 0.00000 -0.00005 -0.00005 -1.04709 D27 -3.14124 0.00000 0.00000 -0.00009 -0.00009 -3.14133 D28 -1.04620 0.00000 0.00000 -0.00033 -0.00033 -1.04653 D29 1.04749 0.00001 0.00000 -0.00014 -0.00014 1.04735 D30 -3.14101 0.00000 0.00000 -0.00023 -0.00023 -3.14125 D31 1.04817 0.00000 0.00000 -0.00034 -0.00034 1.04783 D32 -3.14133 0.00001 0.00000 -0.00015 -0.00015 -3.14147 D33 -1.04665 0.00000 0.00000 -0.00024 -0.00024 -1.04688 D34 -3.14039 -0.00001 0.00000 -0.00037 -0.00037 -3.14076 D35 -1.04670 0.00000 0.00000 -0.00018 -0.00018 -1.04689 D36 1.04798 0.00000 0.00000 -0.00027 -0.00027 1.04770 Item Value Threshold Converged? Maximum Force 0.010219 0.000450 NO RMS Force 0.002270 0.000300 NO Maximum Displacement 0.034312 0.001800 NO RMS Displacement 0.014469 0.001200 NO Predicted change in Energy=-7.177031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.421692 -2.877883 1.234239 2 1 0 4.511439 -2.886415 1.220134 3 1 0 3.050457 -1.853259 1.219043 4 1 0 3.049827 -3.402811 2.113991 5 6 0 1.406660 -3.590007 0.000004 6 1 0 1.060391 -2.556622 0.000140 7 1 0 1.059608 -4.106391 -0.894812 8 1 0 1.059612 -4.106622 0.894689 9 6 0 3.422048 -5.015394 -0.000186 10 1 0 3.050761 -5.514974 -0.894854 11 1 0 4.511756 -4.997995 -0.000186 12 1 0 3.050765 -5.515208 0.894351 13 6 0 3.421683 -2.877563 -1.234057 14 1 0 3.050444 -1.852943 -1.218594 15 1 0 4.511430 -2.886093 -1.219961 16 1 0 3.049814 -3.402263 -2.113942 17 7 0 2.918171 -3.590346 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089872 0.000000 3 H 1.089908 1.789380 0.000000 4 H 1.089860 1.789400 1.789425 0.000000 5 C 2.467956 3.409313 2.684105 2.684023 0.000000 6 H 2.683645 3.675171 2.437377 3.023616 1.089856 7 H 3.409037 4.228058 3.675386 3.675444 1.089860 8 H 2.684123 3.675586 3.024287 2.437827 1.089860 9 C 2.468352 2.684867 3.409354 2.684905 2.468505 10 H 3.409527 3.676422 4.228087 3.676191 2.685021 11 H 2.684572 2.438843 3.675769 3.025160 3.409407 12 H 2.684882 3.024939 3.676315 2.439209 2.685020 13 C 2.468297 2.685276 2.684159 3.409338 2.467955 14 H 2.684160 3.024891 2.437637 3.675352 2.684101 15 H 2.685274 2.440095 3.024885 3.676753 3.409312 16 H 3.409338 3.676753 3.675351 4.227933 2.684022 17 N 1.511451 2.126676 2.126273 2.126373 1.511511 6 7 8 9 10 6 H 0.000000 7 H 1.789615 0.000000 8 H 1.789614 1.789502 0.000000 9 C 3.409249 2.684728 2.684730 0.000000 10 H 3.676198 2.439016 3.024995 1.089892 0.000000 11 H 4.227555 3.675954 3.675956 1.089847 1.789470 12 H 3.676197 3.024992 2.439017 1.089891 1.789205 13 C 2.683644 2.684120 3.409036 2.468352 2.684880 14 H 2.437374 3.024283 3.675384 3.409355 3.676313 15 H 3.675169 3.675585 4.228059 2.684870 3.024941 16 H 3.023617 2.437825 3.675444 2.684904 2.439206 17 N 2.126013 2.126322 2.126323 1.511507 2.126626 11 12 13 14 15 11 H 0.000000 12 H 1.789470 0.000000 13 C 2.684573 3.409527 0.000000 14 H 3.675772 4.228087 1.089909 0.000000 15 H 2.438848 3.676425 1.089872 1.789380 0.000000 16 H 3.025161 3.676189 1.089860 1.789425 1.789401 17 N 2.126262 2.126626 1.511450 2.126273 2.126677 16 17 16 H 0.000000 17 N 2.126372 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6133660 4.6128506 4.6119510 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0093175351 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43613632. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181216435 A.U. after 10 cycles Convg = 0.3328D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000905420 -0.001273593 -0.002211063 2 1 0.000128598 0.000385274 0.000667173 3 1 0.000317408 0.000251247 0.000665883 4 1 0.000321021 0.000453042 0.000552065 5 6 0.002713723 -0.000002597 0.000000046 6 1 -0.000772116 -0.000136599 -0.000000073 7 1 -0.000767139 0.000063986 0.000116640 8 1 -0.000766976 0.000064028 -0.000116625 9 6 -0.000910727 0.002557794 0.000000184 10 1 0.000326027 -0.000704433 0.000121476 11 1 0.000130893 -0.000770179 -0.000000070 12 1 0.000325934 -0.000704572 -0.000121445 13 6 -0.000905287 -0.001273523 0.002210927 14 1 0.000317538 0.000251157 -0.000665870 15 1 0.000128549 0.000385437 -0.000667166 16 1 0.000321004 0.000453137 -0.000552231 17 7 -0.000003028 0.000000394 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713723 RMS 0.000848638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000827811 RMS 0.000449111 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= -7.67D-04 DEPred=-7.18D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 6.96D-02 DXNew= 5.0454D-01 2.0882D-01 Trust test= 1.07D+00 RLast= 6.96D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04731 Eigenvalues --- 0.04733 0.04737 0.05880 0.05880 0.05880 Eigenvalues --- 0.05882 0.05883 0.05883 0.05884 0.05886 Eigenvalues --- 0.14239 0.14383 0.14386 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.29446 Eigenvalues --- 0.29453 0.29454 0.30995 0.34704 0.34704 Eigenvalues --- 0.34707 0.34708 0.34710 0.34710 0.34711 Eigenvalues --- 0.34711 0.34711 0.34711 0.34713 0.35102 RFO step: Lambda=-1.07414488D-04 EMin= 2.29999977D-03 Quartic linear search produced a step of 0.05757. Iteration 1 RMS(Cart)= 0.00309148 RMS(Int)= 0.00001523 Iteration 2 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000927 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 0.00012 -0.00011 0.00033 0.00022 2.05978 R2 2.05963 0.00012 -0.00011 0.00033 0.00022 2.05984 R3 2.05954 0.00012 -0.00011 0.00033 0.00022 2.05976 R4 2.85623 -0.00040 -0.00198 -0.00193 -0.00391 2.85232 R5 2.05953 0.00012 -0.00011 0.00033 0.00022 2.05975 R6 2.05954 0.00012 -0.00011 0.00033 0.00022 2.05975 R7 2.05954 0.00012 -0.00011 0.00033 0.00022 2.05975 R8 2.85634 -0.00041 -0.00198 -0.00196 -0.00394 2.85240 R9 2.05960 0.00011 -0.00011 0.00032 0.00020 2.05980 R10 2.05951 0.00012 -0.00011 0.00033 0.00022 2.05973 R11 2.05960 0.00011 -0.00011 0.00032 0.00020 2.05980 R12 2.85633 -0.00040 -0.00199 -0.00193 -0.00392 2.85241 R13 2.05963 0.00012 -0.00011 0.00033 0.00022 2.05984 R14 2.05956 0.00012 -0.00011 0.00033 0.00022 2.05978 R15 2.05954 0.00012 -0.00011 0.00033 0.00022 2.05976 R16 2.85623 -0.00040 -0.00198 -0.00193 -0.00391 2.85232 A1 1.92597 -0.00079 -0.00008 -0.00526 -0.00536 1.92060 A2 1.92606 -0.00080 -0.00008 -0.00528 -0.00538 1.92068 A3 1.89530 0.00082 0.00008 0.00543 0.00550 1.90080 A4 1.92606 -0.00079 -0.00008 -0.00526 -0.00536 1.92070 A5 1.89472 0.00082 0.00009 0.00545 0.00552 1.90024 A6 1.89490 0.00083 0.00009 0.00547 0.00555 1.90045 A7 1.92643 -0.00079 -0.00009 -0.00526 -0.00537 1.92107 A8 1.92643 -0.00079 -0.00009 -0.00526 -0.00537 1.92106 A9 1.89434 0.00083 0.00010 0.00548 0.00556 1.89990 A10 1.92624 -0.00079 -0.00009 -0.00527 -0.00538 1.92087 A11 1.89476 0.00082 0.00009 0.00544 0.00551 1.90027 A12 1.89476 0.00082 0.00009 0.00544 0.00551 1.90027 A13 1.92617 -0.00080 -0.00008 -0.00529 -0.00539 1.92078 A14 1.92568 -0.00080 -0.00008 -0.00529 -0.00539 1.92029 A15 1.89515 0.00083 0.00008 0.00549 0.00555 1.90070 A16 1.92617 -0.00080 -0.00008 -0.00529 -0.00539 1.92078 A17 1.89470 0.00082 0.00009 0.00546 0.00553 1.90023 A18 1.89515 0.00083 0.00008 0.00549 0.00555 1.90070 A19 1.92597 -0.00079 -0.00008 -0.00526 -0.00536 1.92060 A20 1.92606 -0.00079 -0.00008 -0.00526 -0.00536 1.92070 A21 1.89472 0.00082 0.00009 0.00545 0.00552 1.90024 A22 1.92607 -0.00080 -0.00008 -0.00528 -0.00538 1.92068 A23 1.89530 0.00082 0.00008 0.00543 0.00550 1.90080 A24 1.89490 0.00083 0.00009 0.00547 0.00555 1.90045 A25 1.91031 0.00000 0.00001 0.00001 0.00002 1.91033 A26 1.91077 0.00000 0.00000 0.00001 0.00001 1.91078 A27 1.91076 0.00000 0.00000 -0.00002 -0.00002 1.91074 A28 1.91089 0.00000 -0.00001 -0.00003 -0.00003 1.91085 A29 1.91031 0.00000 0.00001 0.00001 0.00002 1.91033 A30 1.91077 0.00000 0.00000 0.00001 0.00001 1.91078 D1 3.14147 0.00000 0.00001 -0.00025 -0.00025 3.14122 D2 1.04688 0.00000 0.00001 -0.00023 -0.00022 1.04666 D3 -1.04784 0.00000 0.00002 -0.00024 -0.00023 -1.04806 D4 -1.04735 0.00000 0.00000 -0.00026 -0.00025 -1.04761 D5 3.14124 0.00000 0.00001 -0.00024 -0.00023 3.14102 D6 1.04653 0.00000 0.00002 -0.00025 -0.00023 1.04629 D7 1.04688 0.00000 0.00001 -0.00024 -0.00023 1.04665 D8 -1.04771 0.00000 0.00001 -0.00022 -0.00021 -1.04791 D9 3.14076 0.00000 0.00002 -0.00023 -0.00021 3.14055 D10 1.04708 0.00000 0.00001 -0.00006 -0.00005 1.04703 D11 3.14159 0.00000 0.00001 -0.00006 -0.00005 3.14154 D12 -1.04708 0.00000 0.00001 -0.00005 -0.00005 -1.04712 D13 3.14146 0.00000 0.00001 -0.00005 -0.00003 3.14143 D14 -1.04720 0.00000 0.00001 -0.00005 -0.00004 -1.04724 D15 1.04731 0.00000 0.00001 -0.00004 -0.00003 1.04728 D16 -1.04731 0.00000 0.00001 -0.00007 -0.00006 -1.04737 D17 1.04720 0.00000 0.00001 -0.00007 -0.00006 1.04714 D18 -3.14146 0.00000 0.00001 -0.00007 -0.00006 -3.14152 D19 3.14133 0.00000 0.00000 0.00004 0.00003 3.14136 D20 1.04709 0.00000 0.00000 0.00003 0.00003 1.04712 D21 -1.04714 0.00000 -0.00001 0.00003 0.00002 -1.04712 D22 -1.04735 0.00000 0.00000 0.00003 0.00003 -1.04732 D23 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D24 1.04736 0.00000 -0.00001 0.00003 0.00002 1.04738 D25 1.04715 0.00000 0.00000 0.00003 0.00003 1.04717 D26 -1.04709 0.00000 0.00000 0.00003 0.00002 -1.04707 D27 -3.14133 0.00000 0.00000 0.00002 0.00002 -3.14131 D28 -1.04653 0.00000 -0.00002 0.00028 0.00026 -1.04627 D29 1.04735 0.00000 -0.00001 0.00029 0.00028 1.04763 D30 -3.14125 0.00000 -0.00001 0.00027 0.00026 -3.14099 D31 1.04783 0.00000 -0.00002 0.00027 0.00025 1.04809 D32 -3.14147 0.00000 -0.00001 0.00028 0.00027 -3.14120 D33 -1.04688 0.00000 -0.00001 0.00026 0.00025 -1.04664 D34 -3.14076 0.00000 -0.00002 0.00026 0.00024 -3.14052 D35 -1.04689 0.00000 -0.00001 0.00027 0.00026 -1.04663 D36 1.04770 0.00000 -0.00002 0.00025 0.00023 1.04794 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.007636 0.001800 NO RMS Displacement 0.003090 0.001200 NO Predicted change in Energy=-5.664029D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.420986 -2.878823 1.232537 2 1 0 4.510924 -2.884537 1.223732 3 1 0 3.052695 -1.852953 1.222420 4 1 0 3.051742 -3.399686 2.115945 5 6 0 1.408736 -3.590066 0.000006 6 1 0 1.056643 -2.558529 0.000187 7 1 0 1.055980 -4.105528 -0.893250 8 1 0 1.055988 -4.105836 0.893087 9 6 0 3.421368 -5.013420 -0.000179 10 1 0 3.052901 -5.518128 -0.893264 11 1 0 4.511270 -5.002036 -0.000154 12 1 0 3.052863 -5.518367 0.892755 13 6 0 3.420976 -2.878514 -1.232364 14 1 0 3.052705 -1.852640 -1.221976 15 1 0 4.510914 -2.884250 -1.223583 16 1 0 3.051705 -3.399142 -2.115899 17 7 0 2.918164 -3.590336 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089988 0.000000 3 H 1.090023 1.786224 0.000000 4 H 1.089976 1.786234 1.786273 0.000000 5 C 2.464579 3.408643 2.685974 2.685686 0.000000 6 H 2.685404 3.679049 2.444569 3.027276 1.089972 7 H 3.408376 4.231911 3.679270 3.679202 1.089975 8 H 2.685890 3.679331 3.028330 2.444803 1.089975 9 C 2.464973 2.686491 3.408698 2.686771 2.465081 10 H 3.408878 3.680123 4.231977 3.680100 2.686752 11 H 2.686314 2.445752 3.679518 3.029129 3.408721 12 H 2.686663 3.028622 3.680209 2.446426 2.686726 13 C 2.464901 2.687086 2.685772 3.408684 2.464579 14 H 2.685762 3.028647 2.444396 3.679003 2.685986 15 H 2.687098 2.447315 3.028680 3.680665 3.408643 16 H 3.408684 3.680663 3.679005 4.231844 2.685675 17 N 1.509381 2.128981 2.128594 2.128712 1.509428 6 7 8 9 10 6 H 0.000000 7 H 1.786459 0.000000 8 H 1.786458 1.786337 0.000000 9 C 3.408579 2.686429 2.686383 0.000000 10 H 3.680018 2.446044 3.028743 1.089999 0.000000 11 H 4.231451 3.679725 3.679678 1.089962 1.786291 12 H 3.679975 3.028773 2.445966 1.089999 1.786019 13 C 2.685450 2.685845 3.408376 2.464975 2.686639 14 H 2.444631 3.028279 3.679302 3.408699 3.680198 15 H 3.679088 3.679294 4.231912 2.686483 3.028569 16 H 3.027329 2.444743 3.679171 2.686785 2.446414 17 N 2.128353 2.128625 2.128625 1.509431 2.128957 11 12 13 14 15 11 H 0.000000 12 H 1.786291 0.000000 13 C 2.686341 3.408880 0.000000 14 H 3.679532 4.231978 1.090023 0.000000 15 H 2.445771 3.680132 1.089988 1.786224 0.000000 16 H 3.029188 3.680097 1.089976 1.786272 1.786235 17 N 2.128587 2.128958 1.509381 2.128594 2.128982 16 17 16 H 0.000000 17 N 2.128712 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6184395 4.6179289 4.6170856 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1029935272 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43613632. SCF Done: E(RB3LYP) = -214.181272400 A.U. after 7 cycles Convg = 0.1431D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033386 -0.000046843 -0.000082588 2 1 0.000124565 0.000001828 -0.000005446 3 1 -0.000049415 0.000117741 -0.000004320 4 1 -0.000044247 -0.000063569 0.000098638 5 6 0.000101632 0.000003287 -0.000000039 6 1 -0.000038490 0.000118587 -0.000000295 7 1 -0.000032668 -0.000066279 -0.000103591 8 1 -0.000032680 -0.000065731 0.000103843 9 6 -0.000035533 0.000102819 -0.000000249 10 1 -0.000043816 -0.000055861 -0.000106651 11 1 0.000131278 0.000001480 -0.000000136 12 1 -0.000043569 -0.000055797 0.000106707 13 6 -0.000033299 -0.000046586 0.000082797 14 1 -0.000049586 0.000117818 0.000004386 15 1 0.000124573 0.000001926 0.000005543 16 1 -0.000044113 -0.000063573 -0.000098615 17 7 -0.000001244 -0.000001247 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131278 RMS 0.000067971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000129165 RMS 0.000048628 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.60D-05 DEPred=-5.66D-05 R= 9.88D-01 SS= 1.41D+00 RLast= 2.79D-02 DXNew= 5.0454D-01 8.3601D-02 Trust test= 9.88D-01 RLast= 2.79D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04731 Eigenvalues --- 0.04733 0.04737 0.05821 0.05821 0.05822 Eigenvalues --- 0.05823 0.05824 0.05824 0.05826 0.05827 Eigenvalues --- 0.14362 0.14386 0.14474 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.29446 Eigenvalues --- 0.29453 0.29454 0.30823 0.34704 0.34704 Eigenvalues --- 0.34707 0.34708 0.34710 0.34710 0.34711 Eigenvalues --- 0.34711 0.34711 0.34711 0.34713 0.35295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.27734293D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99639 0.00361 Iteration 1 RMS(Cart)= 0.00030245 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05978 0.00013 0.00000 0.00036 0.00036 2.06014 R2 2.05984 0.00013 0.00000 0.00036 0.00036 2.06021 R3 2.05976 0.00013 0.00000 0.00036 0.00036 2.06012 R4 2.85232 0.00001 0.00001 -0.00001 0.00001 2.85232 R5 2.05975 0.00013 0.00000 0.00036 0.00036 2.06011 R6 2.05975 0.00013 0.00000 0.00036 0.00036 2.06011 R7 2.05975 0.00013 0.00000 0.00036 0.00036 2.06011 R8 2.85240 0.00000 0.00001 -0.00003 -0.00002 2.85239 R9 2.05980 0.00013 0.00000 0.00037 0.00037 2.06017 R10 2.05973 0.00013 0.00000 0.00037 0.00037 2.06010 R11 2.05980 0.00013 0.00000 0.00037 0.00037 2.06017 R12 2.85241 0.00001 0.00001 -0.00001 0.00001 2.85242 R13 2.05984 0.00013 0.00000 0.00036 0.00036 2.06021 R14 2.05978 0.00013 0.00000 0.00036 0.00036 2.06014 R15 2.05976 0.00013 0.00000 0.00036 0.00036 2.06011 R16 2.85232 0.00001 0.00001 -0.00001 0.00001 2.85232 A1 1.92060 0.00000 0.00002 0.00000 0.00002 1.92062 A2 1.92068 0.00000 0.00002 0.00000 0.00002 1.92070 A3 1.90080 0.00000 -0.00002 0.00001 -0.00001 1.90080 A4 1.92070 0.00000 0.00002 -0.00001 0.00001 1.92071 A5 1.90024 -0.00001 -0.00002 0.00000 -0.00002 1.90021 A6 1.90045 -0.00001 -0.00002 0.00000 -0.00002 1.90042 A7 1.92107 0.00001 0.00002 0.00002 0.00004 1.92111 A8 1.92106 0.00001 0.00002 0.00002 0.00004 1.92111 A9 1.89990 0.00000 -0.00002 0.00003 0.00001 1.89991 A10 1.92087 0.00001 0.00002 -0.00002 0.00000 1.92087 A11 1.90027 -0.00001 -0.00002 -0.00003 -0.00005 1.90022 A12 1.90027 -0.00001 -0.00002 -0.00003 -0.00005 1.90022 A13 1.92078 0.00000 0.00002 -0.00001 0.00001 1.92078 A14 1.92029 0.00000 0.00002 -0.00002 0.00000 1.92029 A15 1.90070 -0.00001 -0.00002 -0.00002 -0.00004 1.90066 A16 1.92078 0.00000 0.00002 -0.00001 0.00001 1.92078 A17 1.90023 0.00001 -0.00002 0.00008 0.00006 1.90029 A18 1.90070 -0.00001 -0.00002 -0.00002 -0.00004 1.90066 A19 1.92060 0.00000 0.00002 0.00000 0.00002 1.92062 A20 1.92070 0.00000 0.00002 -0.00001 0.00001 1.92071 A21 1.90024 -0.00001 -0.00002 -0.00001 -0.00003 1.90021 A22 1.92068 0.00000 0.00002 0.00000 0.00002 1.92071 A23 1.90080 0.00000 -0.00002 0.00001 -0.00001 1.90080 A24 1.90045 -0.00001 -0.00002 0.00000 -0.00002 1.90042 A25 1.91033 0.00000 0.00000 -0.00001 -0.00001 1.91032 A26 1.91078 0.00000 0.00000 0.00004 0.00004 1.91081 A27 1.91074 0.00000 0.00000 0.00000 0.00000 1.91074 A28 1.91085 -0.00001 0.00000 -0.00006 -0.00006 1.91079 A29 1.91033 0.00000 0.00000 -0.00001 -0.00001 1.91032 A30 1.91078 0.00000 0.00000 0.00004 0.00004 1.91081 D1 3.14122 0.00000 0.00000 0.00049 0.00049 -3.14147 D2 1.04666 0.00000 0.00000 0.00055 0.00055 1.04721 D3 -1.04806 0.00000 0.00000 0.00048 0.00048 -1.04758 D4 -1.04761 0.00000 0.00000 0.00049 0.00049 -1.04711 D5 3.14102 0.00000 0.00000 0.00055 0.00055 3.14156 D6 1.04629 0.00000 0.00000 0.00048 0.00048 1.04677 D7 1.04665 0.00000 0.00000 0.00048 0.00048 1.04713 D8 -1.04791 0.00000 0.00000 0.00054 0.00054 -1.04738 D9 3.14055 0.00000 0.00000 0.00047 0.00047 3.14102 D10 1.04703 0.00000 0.00000 0.00009 0.00009 1.04711 D11 3.14154 0.00000 0.00000 0.00009 0.00009 -3.14155 D12 -1.04712 0.00000 0.00000 0.00009 0.00009 -1.04703 D13 3.14143 0.00000 0.00000 0.00012 0.00012 3.14155 D14 -1.04724 0.00000 0.00000 0.00012 0.00012 -1.04712 D15 1.04728 0.00000 0.00000 0.00012 0.00012 1.04740 D16 -1.04737 0.00000 0.00000 0.00006 0.00006 -1.04731 D17 1.04714 0.00000 0.00000 0.00006 0.00006 1.04721 D18 -3.14152 0.00000 0.00000 0.00007 0.00007 -3.14146 D19 3.14136 0.00000 0.00000 -0.00009 -0.00009 3.14128 D20 1.04712 0.00000 0.00000 -0.00006 -0.00006 1.04706 D21 -1.04712 0.00000 0.00000 -0.00004 -0.00004 -1.04716 D22 -1.04732 0.00000 0.00000 -0.00006 -0.00006 -1.04739 D23 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D24 1.04738 0.00000 0.00000 -0.00002 -0.00002 1.04736 D25 1.04717 0.00000 0.00000 -0.00004 -0.00004 1.04714 D26 -1.04707 0.00000 0.00000 -0.00001 -0.00001 -1.04708 D27 -3.14131 0.00000 0.00000 0.00001 0.00001 -3.14130 D28 -1.04627 0.00000 0.00000 -0.00052 -0.00052 -1.04679 D29 1.04763 0.00000 0.00000 -0.00053 -0.00053 1.04710 D30 -3.14099 0.00000 0.00000 -0.00058 -0.00058 -3.14158 D31 1.04809 0.00000 0.00000 -0.00051 -0.00052 1.04757 D32 -3.14120 0.00000 0.00000 -0.00052 -0.00053 3.14146 D33 -1.04664 0.00000 0.00000 -0.00058 -0.00058 -1.04722 D34 -3.14052 0.00000 0.00000 -0.00050 -0.00050 -3.14103 D35 -1.04663 0.00000 0.00000 -0.00051 -0.00051 -1.04714 D36 1.04794 0.00000 0.00000 -0.00057 -0.00057 1.04737 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-2.842702D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.09 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.09 -DE/DX = 0.0001 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.09 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.09 -DE/DX = 0.0001 ! ! R7 R(5,8) 1.09 -DE/DX = 0.0001 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.09 -DE/DX = 0.0001 ! ! R10 R(9,11) 1.09 -DE/DX = 0.0001 ! ! R11 R(9,12) 1.09 -DE/DX = 0.0001 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.09 -DE/DX = 0.0001 ! ! R14 R(13,15) 1.09 -DE/DX = 0.0001 ! ! R15 R(13,16) 1.09 -DE/DX = 0.0001 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0425 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0469 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.9079 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0479 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8756 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8876 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0689 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0688 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8565 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0575 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8777 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8777 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0524 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0246 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.902 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0524 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8752 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.902 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0424 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0478 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8756 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.047 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.908 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8876 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4536 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4794 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4773 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4839 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4536 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4795 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -180.0211 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 59.9692 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0497 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0234 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 179.9669 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9481 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 59.9688 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.041 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9402 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9902 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -180.0028 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9958 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9907 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0024 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0047 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0101 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9968 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -179.9961 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9868 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9956 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9956 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0073 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 180.0016 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0103 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9987 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -59.9925 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9838 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -59.9467 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0247 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -179.9655 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0509 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 180.0223 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.9679 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -179.9388 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -59.9674 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0424 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.420986 -2.878823 1.232537 2 1 0 4.510924 -2.884537 1.223732 3 1 0 3.052695 -1.852953 1.222420 4 1 0 3.051742 -3.399686 2.115945 5 6 0 1.408736 -3.590066 0.000006 6 1 0 1.056643 -2.558529 0.000187 7 1 0 1.055980 -4.105528 -0.893250 8 1 0 1.055988 -4.105836 0.893087 9 6 0 3.421368 -5.013420 -0.000179 10 1 0 3.052901 -5.518128 -0.893264 11 1 0 4.511270 -5.002036 -0.000154 12 1 0 3.052863 -5.518367 0.892755 13 6 0 3.420976 -2.878514 -1.232364 14 1 0 3.052705 -1.852640 -1.221976 15 1 0 4.510914 -2.884250 -1.223583 16 1 0 3.051705 -3.399142 -2.115899 17 7 0 2.918164 -3.590336 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089988 0.000000 3 H 1.090023 1.786224 0.000000 4 H 1.089976 1.786234 1.786273 0.000000 5 C 2.464579 3.408643 2.685974 2.685686 0.000000 6 H 2.685404 3.679049 2.444569 3.027276 1.089972 7 H 3.408376 4.231911 3.679270 3.679202 1.089975 8 H 2.685890 3.679331 3.028330 2.444803 1.089975 9 C 2.464973 2.686491 3.408698 2.686771 2.465081 10 H 3.408878 3.680123 4.231977 3.680100 2.686752 11 H 2.686314 2.445752 3.679518 3.029129 3.408721 12 H 2.686663 3.028622 3.680209 2.446426 2.686726 13 C 2.464901 2.687086 2.685772 3.408684 2.464579 14 H 2.685762 3.028647 2.444396 3.679003 2.685986 15 H 2.687098 2.447315 3.028680 3.680665 3.408643 16 H 3.408684 3.680663 3.679005 4.231844 2.685675 17 N 1.509381 2.128981 2.128594 2.128712 1.509428 6 7 8 9 10 6 H 0.000000 7 H 1.786459 0.000000 8 H 1.786458 1.786337 0.000000 9 C 3.408579 2.686429 2.686383 0.000000 10 H 3.680018 2.446044 3.028743 1.089999 0.000000 11 H 4.231451 3.679725 3.679678 1.089962 1.786291 12 H 3.679975 3.028773 2.445966 1.089999 1.786019 13 C 2.685450 2.685845 3.408376 2.464975 2.686639 14 H 2.444631 3.028279 3.679302 3.408699 3.680198 15 H 3.679088 3.679294 4.231912 2.686483 3.028569 16 H 3.027329 2.444743 3.679171 2.686785 2.446414 17 N 2.128353 2.128625 2.128625 1.509431 2.128957 11 12 13 14 15 11 H 0.000000 12 H 1.786291 0.000000 13 C 2.686341 3.408880 0.000000 14 H 3.679532 4.231978 1.090023 0.000000 15 H 2.445771 3.680132 1.089988 1.786224 0.000000 16 H 3.029188 3.680097 1.089976 1.786272 1.786235 17 N 2.128587 2.128958 1.509381 2.128594 2.128982 16 17 16 H 0.000000 17 N 2.128712 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6184395 4.6179289 4.6170856 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64878 -10.41430 -10.41430 -10.41430 -10.41428 Alpha occ. eigenvalues -- -1.19647 -0.92563 -0.92561 -0.92558 -0.80750 Alpha occ. eigenvalues -- -0.69903 -0.69899 -0.69896 -0.62253 -0.62252 Alpha occ. eigenvalues -- -0.58042 -0.58040 -0.58038 -0.57940 -0.57937 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13301 -0.06859 -0.06663 -0.06658 -0.06656 Alpha virt. eigenvalues -- -0.02629 -0.02628 -0.02625 -0.01158 -0.01152 Alpha virt. eigenvalues -- -0.00425 -0.00424 -0.00423 0.03890 0.03894 Alpha virt. eigenvalues -- 0.03895 0.29160 0.29164 0.29167 0.29672 Alpha virt. eigenvalues -- 0.29675 0.37133 0.44838 0.44843 0.44846 Alpha virt. eigenvalues -- 0.54829 0.54831 0.54837 0.62474 0.62475 Alpha virt. eigenvalues -- 0.62488 0.67849 0.67855 0.67859 0.67984 Alpha virt. eigenvalues -- 0.73006 0.73121 0.73123 0.73123 0.73833 Alpha virt. eigenvalues -- 0.73836 0.77926 0.77928 0.77934 1.03586 Alpha virt. eigenvalues -- 1.03588 1.27483 1.27502 1.27527 1.30283 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58830 1.61881 1.61885 Alpha virt. eigenvalues -- 1.61887 1.63905 1.63918 1.69272 1.69286 Alpha virt. eigenvalues -- 1.69300 1.82225 1.82236 1.82238 1.83663 Alpha virt. eigenvalues -- 1.86869 1.86878 1.86889 1.90600 1.91334 Alpha virt. eigenvalues -- 1.91336 1.91348 1.92372 1.92385 2.10498 Alpha virt. eigenvalues -- 2.10509 2.10511 2.21829 2.21845 2.21845 Alpha virt. eigenvalues -- 2.40748 2.40752 2.44147 2.44152 2.44159 Alpha virt. eigenvalues -- 2.47251 2.47838 2.47867 2.47869 2.66436 Alpha virt. eigenvalues -- 2.66441 2.66448 2.71294 2.71306 2.75302 Alpha virt. eigenvalues -- 2.75303 2.75322 2.96036 3.03802 3.03803 Alpha virt. eigenvalues -- 3.03818 3.20551 3.20553 3.20557 3.23353 Alpha virt. eigenvalues -- 3.23363 3.23366 3.32476 3.32485 3.96329 Alpha virt. eigenvalues -- 4.31136 4.33171 4.33181 4.33186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928579 0.390148 0.390148 0.390155 -0.045949 -0.002994 2 H 0.390148 0.499835 -0.023041 -0.023042 0.003864 0.000011 3 H 0.390148 -0.023041 0.499936 -0.023040 -0.002999 0.003163 4 H 0.390155 -0.023042 -0.023040 0.499884 -0.002995 -0.000391 5 C -0.045949 0.003864 -0.002999 -0.002995 4.928543 0.390162 6 H -0.002994 0.000011 0.003163 -0.000391 0.390162 0.499921 7 H 0.003866 -0.000193 0.000010 0.000011 0.390159 -0.023028 8 H -0.002993 0.000010 -0.000389 0.003161 0.390159 -0.023028 9 C -0.045896 -0.002988 0.003864 -0.002985 -0.045876 0.003865 10 H 0.003861 0.000011 -0.000193 0.000010 -0.002988 0.000010 11 H -0.002990 0.003157 0.000010 -0.000389 0.003863 -0.000193 12 H -0.002987 -0.000389 0.000011 0.003151 -0.002989 0.000010 13 C -0.045923 -0.002980 -0.002997 0.003863 -0.045949 -0.002994 14 H -0.002997 -0.000389 0.003164 0.000011 -0.002998 0.003162 15 H -0.002980 0.003146 -0.000389 0.000010 0.003864 0.000011 16 H 0.003863 0.000010 0.000011 -0.000193 -0.002996 -0.000391 17 N 0.240738 -0.028830 -0.028854 -0.028847 0.240666 -0.028879 7 8 9 10 11 12 1 C 0.003866 -0.002993 -0.045896 0.003861 -0.002990 -0.002987 2 H -0.000193 0.000010 -0.002988 0.000011 0.003157 -0.000389 3 H 0.000010 -0.000389 0.003864 -0.000193 0.000010 0.000011 4 H 0.000011 0.003161 -0.002985 0.000010 -0.000389 0.003151 5 C 0.390159 0.390159 -0.045876 -0.002988 0.003863 -0.002989 6 H -0.023028 -0.023028 0.003865 0.000010 -0.000193 0.000010 7 H 0.499870 -0.023036 -0.002986 0.003154 0.000010 -0.000389 8 H -0.023036 0.499870 -0.002987 -0.000389 0.000010 0.003154 9 C -0.002986 -0.002987 4.928606 0.390145 0.390156 0.390145 10 H 0.003154 -0.000389 0.390145 0.499839 -0.023031 -0.023059 11 H 0.000010 0.000010 0.390156 -0.023031 0.499855 -0.023031 12 H -0.000389 0.003154 0.390145 -0.023059 -0.023031 0.499839 13 C -0.002993 0.003866 -0.045895 -0.002987 -0.002990 0.003861 14 H -0.000390 0.000010 0.003864 0.000011 0.000010 -0.000193 15 H 0.000011 -0.000193 -0.002988 -0.000389 0.003157 0.000011 16 H 0.003161 0.000011 -0.002985 0.003151 -0.000389 0.000010 17 N -0.028859 -0.028859 0.240735 -0.028831 -0.028858 -0.028831 13 14 15 16 17 1 C -0.045923 -0.002997 -0.002980 0.003863 0.240738 2 H -0.002980 -0.000389 0.003146 0.000010 -0.028830 3 H -0.002997 0.003164 -0.000389 0.000011 -0.028854 4 H 0.003863 0.000011 0.000010 -0.000193 -0.028847 5 C -0.045949 -0.002998 0.003864 -0.002996 0.240666 6 H -0.002994 0.003162 0.000011 -0.000391 -0.028879 7 H -0.002993 -0.000390 0.000011 0.003161 -0.028859 8 H 0.003866 0.000010 -0.000193 0.000011 -0.028859 9 C -0.045895 0.003864 -0.002988 -0.002985 0.240735 10 H -0.002987 0.000011 -0.000389 0.003151 -0.028831 11 H -0.002990 0.000010 0.003157 -0.000389 -0.028858 12 H 0.003861 -0.000193 0.000011 0.000010 -0.028831 13 C 4.928579 0.390148 0.390148 0.390155 0.240738 14 H 0.390148 0.499936 -0.023041 -0.023040 -0.028854 15 H 0.390148 -0.023041 0.499835 -0.023042 -0.028830 16 H 0.390155 -0.023040 -0.023042 0.499883 -0.028847 17 N 0.240738 -0.028854 -0.028830 -0.028847 6.780233 Mulliken atomic charges: 1 1 C -0.195649 2 H 0.181661 3 H 0.181585 4 H 0.181626 5 C -0.195541 6 H 0.181582 7 H 0.181622 8 H 0.181621 9 C -0.195791 10 H 0.181676 11 H 0.181641 12 H 0.181676 13 C -0.195650 14 H 0.181585 15 H 0.181661 16 H 0.181626 17 N -0.396931 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349222 5 C 0.349284 9 C 0.349202 13 C 0.349222 17 N -0.396931 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 3657.4334 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.0162 Y= -17.2448 Z= 0.0000 Tot= 22.2225 Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.0603 YY= 36.0785 ZZ= -25.8376 XY= -50.3217 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6265 YY= 27.6448 ZZ= -34.2713 XY= -50.3217 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -107.9868 YYY= 55.1607 ZZZ= 0.0001 XYY= 105.8498 XXY= -54.0728 XXZ= 0.0000 XZZ= -74.8260 YZZ= 93.5685 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1153.3759 YYYY= -1359.7872 ZZZZ= -171.5088 XXXY= 387.6973 XXXZ= 0.0003 YYYX= 150.3285 YYYZ= 0.0015 ZZZX= 0.0023 ZZZY= -0.0003 XXYY= -82.8714 XXZZ= -277.0270 YYZZ= -396.0039 XXYZ= -0.0001 YYXZ= -0.0024 ZZXY= 275.5126 N-N= 2.131029935272D+02 E-N=-9.116683058012D+02 KE= 2.120151463277D+02 1\1\GINC-CX1-27-2-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\21- Jan-2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\N2stopt\\ 1,1\C,3.42098621,-2.8788230091,1.232537295\H,4.5109238769,-2.884537057 5,1.2237324324\H,3.0526954845,-1.8529529092,1.2224202645\H,3.051741929 4,-3.3996864709,2.1159445431\C,1.4087362875,-3.5900655669,0.0000060413 \H,1.056642916,-2.5585287487,0.0001868612\H,1.0559804307,-4.1055276514 ,-0.893250158\H,1.055988066,-4.1058362736,0.8930872981\C,3.4213675461, -5.0134199646,-0.0001792095\H,3.0529010465,-5.5181284403,-0.8932640081 \H,4.5112700572,-5.00203589,-0.0001544508\H,3.0528627227,-5.5183670297 ,0.8927549049\C,3.4209758086,-2.878514287,-1.2323641309\H,3.052704527, -1.8526397909,-1.2219756144\H,4.5109136157,-2.8842495219,-1.2235825573 \H,3.0517045044,-3.3991415742,-2.1158990906\N,2.918163971,-3.590335814 ,-0.0000004208\\Version=EM64L-G09RevC.01\HF=-214.1812724\RMSD=1.431e-0 9\RMSF=6.797e-05\Dipole=0.0000849,-0.0001307,-0.0000001\Quadrupole=4.9 266742,20.5532167,-25.4798909,-37.4129297,-0.0000025,-0.0000034\PG=C01 [X(C4H12N1)]\\@ IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 2 minutes 28.8 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 11:27:23 2013.