Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72805/Gau-24576.inp -scrdir=/home/scan-user-1/run/72805/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24577. 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 25-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3908968.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -2.13702 -0.21311 0. H -2.52557 0.83354 0. H -2.52558 -0.73732 -0.90591 H -2.52891 -0.73548 0.90579 C -0.0898 -1.62974 -0.03455 C -0.09018 0.52728 1.20842 H 1.02634 -1.62441 -0.06054 H -0.41947 -2.19465 0.87051 H -0.4645 -2.16408 -0.94039 H -0.42048 0.02785 2.15099 H 1.02597 0.54676 1.19125 H -0.4647 1.57902 1.21597 N -0.62295 -0.21311 0. C -0.14734 0.50473 -1.24532 H 0.92244 0.51576 -1.26402 H -0.51399 -0.00407 -2.11226 H -0.51435 1.5098 -1.23976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1164 estimate D2E/DX2 ! ! R2 R(1,3) 1.1164 estimate D2E/DX2 ! ! R3 R(1,4) 1.1166 estimate D2E/DX2 ! ! R4 R(1,13) 1.5141 estimate D2E/DX2 ! ! R5 R(5,7) 1.1165 estimate D2E/DX2 ! ! R6 R(5,8) 1.1167 estimate D2E/DX2 ! ! R7 R(5,9) 1.1165 estimate D2E/DX2 ! ! R8 R(5,13) 1.514 estimate D2E/DX2 ! ! R9 R(6,10) 1.1167 estimate D2E/DX2 ! ! R10 R(6,11) 1.1164 estimate D2E/DX2 ! ! R11 R(6,12) 1.1165 estimate D2E/DX2 ! ! R12 R(6,13) 1.514 estimate D2E/DX2 ! ! R13 R(13,14) 1.514 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6055 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.446 estimate D2E/DX2 ! ! A3 A(2,1,13) 110.3664 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4462 estimate D2E/DX2 ! ! A5 A(3,1,13) 110.3674 estimate D2E/DX2 ! ! A6 A(4,1,13) 110.5459 estimate D2E/DX2 ! ! A7 A(7,5,8) 108.4467 estimate D2E/DX2 ! ! A8 A(7,5,9) 108.5976 estimate D2E/DX2 ! ! A9 A(7,5,13) 110.3714 estimate D2E/DX2 ! ! A10 A(8,5,9) 108.4451 estimate D2E/DX2 ! ! A11 A(8,5,13) 110.5421 estimate D2E/DX2 ! ! A12 A(9,5,13) 110.3742 estimate D2E/DX2 ! ! A13 A(10,6,11) 108.4512 estimate D2E/DX2 ! ! A14 A(10,6,12) 108.4449 estimate D2E/DX2 ! ! A15 A(10,6,13) 110.5421 estimate D2E/DX2 ! ! A16 A(11,6,12) 108.6049 estimate D2E/DX2 ! ! A17 A(11,6,13) 110.3677 estimate D2E/DX2 ! ! A18 A(12,6,13) 110.3667 estimate D2E/DX2 ! ! A19 A(1,13,5) 110.6182 estimate D2E/DX2 ! ! A20 A(1,13,6) 110.6028 estimate D2E/DX2 ! ! A21 A(1,13,14) 108.3085 estimate D2E/DX2 ! ! A22 A(5,13,6) 110.6013 estimate D2E/DX2 ! ! A23 A(5,13,14) 108.3146 estimate D2E/DX2 ! ! A24 A(6,13,14) 108.3057 estimate D2E/DX2 ! ! A25 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) -178.603 estimate D2E/DX2 ! ! D2 D(2,1,13,6) 58.5042 estimate D2E/DX2 ! ! D3 D(2,1,13,14) -60.0395 estimate D2E/DX2 ! ! D4 D(3,1,13,5) -58.5474 estimate D2E/DX2 ! ! D5 D(3,1,13,6) 178.5598 estimate D2E/DX2 ! ! D6 D(3,1,13,14) 60.0161 estimate D2E/DX2 ! ! D7 D(4,1,13,5) 61.4253 estimate D2E/DX2 ! ! D8 D(4,1,13,6) -61.4675 estimate D2E/DX2 ! ! D9 D(4,1,13,14) 179.9887 estimate D2E/DX2 ! ! D10 D(7,5,13,1) 178.5705 estimate D2E/DX2 ! ! D11 D(7,5,13,6) -58.5358 estimate D2E/DX2 ! ! D12 D(7,5,13,14) 60.0107 estimate D2E/DX2 ! ! D13 D(8,5,13,1) -61.456 estimate D2E/DX2 ! ! D14 D(8,5,13,6) 61.4376 estimate D2E/DX2 ! ! D15 D(8,5,13,14) 179.9842 estimate D2E/DX2 ! ! D16 D(9,5,13,1) 58.5172 estimate D2E/DX2 ! ! D17 D(9,5,13,6) -178.5891 estimate D2E/DX2 ! ! D18 D(9,5,13,14) -60.0426 estimate D2E/DX2 ! ! D19 D(10,6,13,1) 61.4235 estimate D2E/DX2 ! ! D20 D(10,6,13,5) -61.4791 estimate D2E/DX2 ! ! D21 D(10,6,13,14) 179.9689 estimate D2E/DX2 ! ! D22 D(11,6,13,1) -178.5999 estimate D2E/DX2 ! ! D23 D(11,6,13,5) 58.4975 estimate D2E/DX2 ! ! D24 D(11,6,13,14) -60.0544 estimate D2E/DX2 ! ! D25 D(12,6,13,1) -58.5446 estimate D2E/DX2 ! ! D26 D(12,6,13,5) 178.5528 estimate D2E/DX2 ! ! D27 D(12,6,13,14) 60.0009 estimate D2E/DX2 ! ! D28 D(1,13,14,15) 179.9875 estimate D2E/DX2 ! ! D29 D(1,13,14,16) -60.0125 estimate D2E/DX2 ! ! D30 D(1,13,14,17) 59.9875 estimate D2E/DX2 ! ! D31 D(5,13,14,15) -59.9974 estimate D2E/DX2 ! ! D32 D(5,13,14,16) 60.0026 estimate D2E/DX2 ! ! D33 D(5,13,14,17) -179.9974 estimate D2E/DX2 ! ! D34 D(6,13,14,15) 59.9959 estimate D2E/DX2 ! ! D35 D(6,13,14,16) 179.9959 estimate D2E/DX2 ! ! D36 D(6,13,14,17) -60.0041 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.137019 -0.213115 0.000000 2 1 0 -2.525569 0.833540 0.000000 3 1 0 -2.525585 -0.737316 -0.905912 4 1 0 -2.528915 -0.735477 0.905788 5 6 0 -0.089805 -1.629742 -0.034548 6 6 0 -0.090179 0.527284 1.208422 7 1 0 1.026336 -1.624414 -0.060536 8 1 0 -0.419472 -2.194655 0.870507 9 1 0 -0.464504 -2.164085 -0.940387 10 1 0 -0.420485 0.027848 2.150986 11 1 0 1.025967 0.546755 1.191249 12 1 0 -0.464702 1.579022 1.215971 13 7 0 -0.622951 -0.213115 0.000000 14 6 0 -0.147339 0.504725 -1.245318 15 1 0 0.922440 0.515759 -1.264018 16 1 0 -0.513987 -0.004071 -2.112264 17 1 0 -0.514348 1.509799 -1.239760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116449 0.000000 3 H 1.116444 1.813357 0.000000 4 H 1.116645 1.811706 1.811704 0.000000 5 C 2.489801 3.464376 2.736553 2.762825 0.000000 6 C 2.489584 2.735910 3.464221 2.762894 2.489525 7 H 3.464426 4.319865 3.757359 3.789961 1.116456 8 H 2.763015 3.789907 3.116924 2.565189 1.116661 9 H 2.736406 3.757402 2.506973 3.116260 1.116452 10 H 2.762479 3.115647 3.789663 2.564890 2.762881 11 H 3.464240 3.756957 4.319774 3.789828 2.735812 12 H 2.736235 2.506292 3.757000 3.116744 3.464176 13 N 1.514068 2.171507 2.171515 2.173939 1.514025 14 C 2.454574 2.704609 2.704425 3.440532 2.454633 15 H 3.389585 3.686122 3.686097 4.264446 2.671967 16 H 2.672001 3.034751 2.457531 3.701828 2.672010 17 H 2.671797 2.457507 3.034148 3.701773 3.389615 6 7 8 9 10 6 C 0.000000 7 H 2.736177 0.000000 8 H 2.762530 1.811733 0.000000 9 H 3.464241 1.813281 1.811712 0.000000 10 H 1.116676 3.116744 2.564985 3.789867 0.000000 11 H 1.116448 2.506180 3.115686 3.756864 1.811790 12 H 1.116457 3.756949 3.789727 4.319807 1.811725 13 N 1.514041 2.171538 2.173865 2.171570 2.173890 14 C 2.454509 2.704525 3.440556 2.704833 3.440479 15 H 2.671795 2.457540 3.701792 3.034784 3.701858 16 H 3.389529 3.034418 3.701961 2.457927 4.264395 17 H 2.671863 3.686132 4.264412 3.686398 3.701641 11 12 13 14 15 11 H 0.000000 12 H 1.813362 0.000000 13 N 2.171499 2.171493 0.000000 14 C 2.704676 2.704214 1.514040 0.000000 15 H 2.457644 3.033980 2.125378 1.070000 0.000000 16 H 3.686199 3.685887 2.125378 1.070000 1.747303 17 H 3.034770 2.457208 2.125378 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 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 1.273353 -0.666406 -0.493862 2 1 0 2.166254 -0.109820 -0.120504 3 1 0 1.325971 -1.716738 -0.119055 4 1 0 1.311063 -0.687130 -1.609678 5 6 0 -1.214298 -0.769864 -0.492133 6 6 0 -0.060117 1.435947 -0.493436 7 1 0 -2.149861 -0.289736 -0.117068 8 1 0 -1.251932 -0.793198 -1.607915 9 1 0 -1.178828 -1.821102 -0.117825 10 1 0 -0.062185 1.479169 -1.609273 11 1 0 -0.988125 1.930919 -0.118925 12 1 0 0.823659 2.006531 -0.119469 13 7 0 -0.000031 -0.000089 -0.017504 14 6 0 0.001087 0.000370 1.496536 15 1 0 -0.892474 0.468204 1.853720 16 1 0 0.043201 -1.007459 1.853477 17 1 0 0.853324 0.540690 1.852410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5862847 4.5857093 4.4906764 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.4250876897 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43854385. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.175222927 A.U. after 11 cycles Convg = 0.5973D-08 -V/T = 2.0115 ********************************************************************** 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 -- -14.65290 -10.42068 -10.42067 -10.42066 -10.40808 Alpha occ. eigenvalues -- -1.19302 -0.92352 -0.91857 -0.91855 -0.80553 Alpha occ. eigenvalues -- -0.69676 -0.69675 -0.69511 -0.61627 -0.61626 Alpha occ. eigenvalues -- -0.58003 -0.58000 -0.57398 -0.57396 -0.57227 Alpha occ. eigenvalues -- -0.57120 Alpha virt. eigenvalues -- -0.13065 -0.07658 -0.06962 -0.06961 -0.06852 Alpha virt. eigenvalues -- -0.03236 -0.03235 -0.02610 -0.02013 -0.02012 Alpha virt. eigenvalues -- -0.00397 -0.00396 -0.00138 0.02803 0.03687 Alpha virt. eigenvalues -- 0.03687 0.29002 0.29004 0.29006 0.30296 Alpha virt. eigenvalues -- 0.30297 0.36905 0.45554 0.45556 0.45903 Alpha virt. eigenvalues -- 0.53799 0.54262 0.54263 0.62478 0.63053 Alpha virt. eigenvalues -- 0.63055 0.66690 0.67310 0.67949 0.67952 Alpha virt. eigenvalues -- 0.72107 0.72900 0.72900 0.73390 0.73945 Alpha virt. eigenvalues -- 0.73947 0.75898 0.75899 0.79103 1.04168 Alpha virt. eigenvalues -- 1.04168 1.24423 1.24436 1.27819 1.29781 Alpha virt. eigenvalues -- 1.30325 1.30327 1.57388 1.60396 1.60837 Alpha virt. eigenvalues -- 1.60841 1.61876 1.61880 1.67332 1.67518 Alpha virt. eigenvalues -- 1.67520 1.81983 1.82368 1.82371 1.83567 Alpha virt. eigenvalues -- 1.84051 1.85891 1.85897 1.89908 1.90236 Alpha virt. eigenvalues -- 1.90324 1.90329 1.94017 1.94018 2.09902 Alpha virt. eigenvalues -- 2.09906 2.10469 2.17981 2.20256 2.20258 Alpha virt. eigenvalues -- 2.36803 2.36803 2.42710 2.43347 2.43350 Alpha virt. eigenvalues -- 2.46967 2.47368 2.47374 2.50894 2.61823 Alpha virt. eigenvalues -- 2.63760 2.63763 2.67894 2.67896 2.70967 Alpha virt. eigenvalues -- 2.75263 2.75266 2.89589 2.96636 2.96640 Alpha virt. eigenvalues -- 3.07228 3.17243 3.17813 3.17815 3.18986 Alpha virt. eigenvalues -- 3.22412 3.22413 3.32576 3.32579 3.95914 Alpha virt. eigenvalues -- 4.29840 4.32567 4.32570 4.33514 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.948105 0.385284 0.385281 0.384557 -0.043647 -0.043671 2 H 0.385284 0.502336 -0.023363 -0.023175 0.003373 -0.002634 3 H 0.385281 -0.023363 0.502334 -0.023174 -0.002631 0.003374 4 H 0.384557 -0.023175 -0.023174 0.501825 -0.002373 -0.002376 5 C -0.043647 0.003373 -0.002631 -0.002373 4.948113 -0.043677 6 C -0.043671 -0.002634 0.003374 -0.002376 -0.043677 4.948149 7 H 0.003373 -0.000150 0.000010 -0.000007 0.385282 -0.002638 8 H -0.002375 -0.000007 -0.000286 0.002628 0.384558 -0.002375 9 H -0.002630 0.000010 0.002738 -0.000287 0.385277 0.003374 10 H -0.002375 -0.000287 -0.000007 0.002629 -0.002376 0.384556 11 H 0.003374 0.000010 -0.000150 -0.000007 -0.002634 0.385284 12 H -0.002635 0.002740 0.000010 -0.000286 0.003375 0.385281 13 N 0.239732 -0.026891 -0.026893 -0.027150 0.239736 0.239729 14 C -0.047024 -0.003262 -0.003260 0.003652 -0.047017 -0.047029 15 H 0.003902 0.000032 0.000032 -0.000179 -0.002696 -0.002694 16 H -0.002697 -0.000366 0.002937 0.000006 -0.002693 0.003903 17 H -0.002694 0.002936 -0.000367 0.000006 0.003902 -0.002699 7 8 9 10 11 12 1 C 0.003373 -0.002375 -0.002630 -0.002375 0.003374 -0.002635 2 H -0.000150 -0.000007 0.000010 -0.000287 0.000010 0.002740 3 H 0.000010 -0.000286 0.002738 -0.000007 -0.000150 0.000010 4 H -0.000007 0.002628 -0.000287 0.002629 -0.000007 -0.000286 5 C 0.385282 0.384558 0.385277 -0.002376 -0.002634 0.003375 6 C -0.002638 -0.002375 0.003374 0.384556 0.385284 0.385281 7 H 0.502336 -0.023173 -0.023369 -0.000286 0.002740 0.000010 8 H -0.023173 0.501833 -0.023173 0.002628 -0.000287 -0.000007 9 H -0.023369 -0.023173 0.502335 -0.000007 0.000010 -0.000150 10 H -0.000286 0.002628 -0.000007 0.501841 -0.023169 -0.023177 11 H 0.002740 -0.000287 0.000010 -0.023169 0.502335 -0.023363 12 H 0.000010 -0.000007 -0.000150 -0.023177 -0.023363 0.502356 13 N -0.026888 -0.027156 -0.026888 -0.027157 -0.026894 -0.026895 14 C -0.003261 0.003653 -0.003259 0.003653 -0.003261 -0.003262 15 H 0.002936 0.000006 -0.000366 0.000006 0.002935 -0.000367 16 H -0.000367 0.000006 0.002935 -0.000179 0.000032 0.000033 17 H 0.000032 -0.000179 0.000032 0.000006 -0.000366 0.002938 13 14 15 16 17 1 C 0.239732 -0.047024 0.003902 -0.002697 -0.002694 2 H -0.026891 -0.003262 0.000032 -0.000366 0.002936 3 H -0.026893 -0.003260 0.000032 0.002937 -0.000367 4 H -0.027150 0.003652 -0.000179 0.000006 0.000006 5 C 0.239736 -0.047017 -0.002696 -0.002693 0.003902 6 C 0.239729 -0.047029 -0.002694 0.003903 -0.002699 7 H -0.026888 -0.003261 0.002936 -0.000367 0.000032 8 H -0.027156 0.003653 0.000006 0.000006 -0.000179 9 H -0.026888 -0.003259 -0.000366 0.002935 0.000032 10 H -0.027157 0.003653 0.000006 -0.000179 0.000006 11 H -0.026894 -0.003261 0.002935 0.000032 -0.000366 12 H -0.026895 -0.003262 -0.000367 0.000033 0.002938 13 N 6.754817 0.244605 -0.028269 -0.028268 -0.028267 14 C 0.244605 4.920367 0.392967 0.392965 0.392969 15 H -0.028269 0.392967 0.497918 -0.023947 -0.023949 16 H -0.028268 0.392965 -0.023947 0.497912 -0.023947 17 H -0.028267 0.392969 -0.023949 -0.023947 0.497916 Mulliken atomic charges: 1 1 C -0.203860 2 H 0.183415 3 H 0.183415 4 H 0.183710 5 C -0.203873 6 C -0.203858 7 H 0.183418 8 H 0.183706 9 H 0.183418 10 H 0.183701 11 H 0.183411 12 H 0.183400 13 N -0.391003 14 C -0.194197 15 H 0.181730 16 H 0.181735 17 H 0.181731 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.346681 5 C 0.346669 6 C 0.346653 13 N -0.391003 14 C 0.351000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 453.7748 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= -0.0091 Tot= 0.0091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5519 YY= -25.5541 ZZ= -25.9614 XY= 0.0002 XZ= -0.0004 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1372 YY= 0.1350 ZZ= -0.2722 XY= 0.0002 XZ= -0.0004 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1627 YYY= 1.3190 ZZZ= 1.4084 XYY= -0.1660 XXY= -1.3224 XXZ= -0.7693 XZZ= 0.0031 YZZ= 0.0004 YYZ= -0.7683 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.1548 YYYY= -175.1297 ZZZZ= -165.4130 XXXY= 0.0105 XXXZ= -0.6111 YYYX= -0.0020 YYYZ= -4.8039 ZZZX= 0.0081 ZZZY= 0.0036 XXYY= -58.3744 XXZZ= -60.8888 YYZZ= -60.8802 XXYZ= 4.8023 YYXZ= 0.6007 ZZXY= -0.0065 N-N= 2.114250876897D+02 E-N=-9.081666469976D+02 KE= 2.117329503328D+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 -0.020505609 -0.002024759 0.003484763 2 1 0.009366439 -0.013767678 -0.000003495 3 1 0.009364639 0.006895441 0.011912073 4 1 0.009262998 0.006785673 -0.011767886 5 6 0.005410744 -0.019989197 0.003043761 6 6 0.005410721 0.007375036 0.018815286 7 1 -0.016186049 0.003920705 0.000445484 8 1 0.002821354 0.011245530 -0.011672156 9 1 0.003421003 0.011017546 0.012009003 10 1 0.002837394 0.004458609 -0.015589046 11 1 -0.016178372 -0.002334536 -0.003163208 12 1 0.003432355 -0.015921348 -0.003497227 13 7 0.001799573 0.002739152 -0.004674713 14 6 -0.002926019 -0.004424486 0.007644565 15 1 0.014397703 -0.000888262 0.001544340 16 1 -0.005861349 -0.008220491 -0.010417244 17 1 -0.005867524 0.013133066 0.001885700 ------------------------------------------------------------------- Cartesian Forces: Max 0.020505609 RMS 0.009433968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016173534 RMS 0.006521930 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 0.04327 Eigenvalues --- 0.04948 0.04951 0.05532 0.05532 0.05532 Eigenvalues --- 0.05544 0.05544 0.05544 0.05715 0.05715 Eigenvalues --- 0.14375 0.14376 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 0.30945 Eigenvalues --- 0.30948 0.30948 0.30949 0.31903 0.31905 Eigenvalues --- 0.31906 0.31926 0.31926 0.31926 0.31927 Eigenvalues --- 0.31927 0.31927 0.37230 0.37230 0.37230 RFO step: Lambda=-1.17692098D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03860563 RMS(Int)= 0.00049930 Iteration 2 RMS(Cart)= 0.00041912 RMS(Int)= 0.00018973 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00018973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10978 -0.01617 0.00000 -0.04884 -0.04884 2.06094 R2 2.10977 -0.01616 0.00000 -0.04882 -0.04882 2.06095 R3 2.11015 -0.01597 0.00000 -0.04828 -0.04828 2.06188 R4 2.86117 -0.00749 0.00000 -0.02331 -0.02331 2.83786 R5 2.10980 -0.01617 0.00000 -0.04886 -0.04886 2.06094 R6 2.11018 -0.01598 0.00000 -0.04831 -0.04831 2.06187 R7 2.10979 -0.01616 0.00000 -0.04883 -0.04883 2.06096 R8 2.86109 -0.00748 0.00000 -0.02328 -0.02328 2.83781 R9 2.11021 -0.01599 0.00000 -0.04834 -0.04834 2.06187 R10 2.10978 -0.01617 0.00000 -0.04884 -0.04884 2.06094 R11 2.10980 -0.01617 0.00000 -0.04886 -0.04886 2.06094 R12 2.86112 -0.00746 0.00000 -0.02324 -0.02324 2.83789 R13 2.86112 -0.00081 0.00000 -0.00253 -0.00253 2.85860 R14 2.02201 0.01436 0.00000 0.03739 0.03739 2.05939 R15 2.02201 0.01436 0.00000 0.03738 0.03738 2.05939 R16 2.02201 0.01436 0.00000 0.03739 0.03739 2.05939 A1 1.89552 0.00420 0.00000 0.02431 0.02400 1.91953 A2 1.89274 0.00417 0.00000 0.02433 0.02405 1.91679 A3 1.92626 -0.00409 0.00000 -0.02382 -0.02411 1.90214 A4 1.89274 0.00416 0.00000 0.02431 0.02403 1.91677 A5 1.92627 -0.00409 0.00000 -0.02383 -0.02412 1.90215 A6 1.92939 -0.00394 0.00000 -0.02285 -0.02313 1.90626 A7 1.89275 0.00416 0.00000 0.02430 0.02402 1.91677 A8 1.89538 0.00422 0.00000 0.02441 0.02411 1.91949 A9 1.92634 -0.00410 0.00000 -0.02390 -0.02419 1.90215 A10 1.89272 0.00417 0.00000 0.02434 0.02406 1.91678 A11 1.92932 -0.00393 0.00000 -0.02279 -0.02307 1.90625 A12 1.92639 -0.00410 0.00000 -0.02391 -0.02420 1.90220 A13 1.89283 0.00415 0.00000 0.02425 0.02396 1.91680 A14 1.89272 0.00416 0.00000 0.02431 0.02403 1.91675 A15 1.92932 -0.00393 0.00000 -0.02282 -0.02310 1.90622 A16 1.89551 0.00420 0.00000 0.02431 0.02401 1.91952 A17 1.92628 -0.00408 0.00000 -0.02377 -0.02406 1.90222 A18 1.92626 -0.00409 0.00000 -0.02384 -0.02413 1.90213 A19 1.93065 -0.00099 0.00000 -0.01791 -0.01850 1.91215 A20 1.93038 -0.00097 0.00000 -0.01767 -0.01827 1.91211 A21 1.89034 0.00103 0.00000 0.01856 0.01878 1.90912 A22 1.93036 -0.00097 0.00000 -0.01765 -0.01824 1.91212 A23 1.89045 0.00102 0.00000 0.01848 0.01870 1.90915 A24 1.89029 0.00102 0.00000 0.01865 0.01886 1.90915 A25 1.91063 -0.00210 0.00000 -0.01221 -0.01229 1.89835 A26 1.91063 -0.00210 0.00000 -0.01222 -0.01230 1.89834 A27 1.91063 -0.00209 0.00000 -0.01219 -0.01227 1.89836 A28 1.91063 0.00210 0.00000 0.01220 0.01211 1.92275 A29 1.91063 0.00210 0.00000 0.01221 0.01213 1.92276 A30 1.91063 0.00210 0.00000 0.01221 0.01213 1.92276 D1 -3.11721 -0.00128 0.00000 -0.02327 -0.02317 -3.14038 D2 1.02109 0.00131 0.00000 0.02378 0.02366 1.04475 D3 -1.04789 0.00001 0.00000 0.00009 0.00008 -1.04781 D4 -1.02184 -0.00130 0.00000 -0.02367 -0.02355 -1.04540 D5 3.11646 0.00128 0.00000 0.02338 0.02328 3.13973 D6 1.04748 -0.00002 0.00000 -0.00031 -0.00030 1.04718 D7 1.07207 -0.00129 0.00000 -0.02348 -0.02337 1.04870 D8 -1.07281 0.00130 0.00000 0.02357 0.02345 -1.04936 D9 3.14140 -0.00001 0.00000 -0.00012 -0.00012 3.14127 D10 3.11664 0.00128 0.00000 0.02333 0.02323 3.13987 D11 -1.02164 -0.00131 0.00000 -0.02373 -0.02362 -1.04526 D12 1.04738 -0.00001 0.00000 -0.00007 -0.00007 1.04732 D13 -1.07261 0.00129 0.00000 0.02350 0.02339 -1.04922 D14 1.07229 -0.00130 0.00000 -0.02357 -0.02346 1.04883 D15 3.14132 0.00000 0.00000 0.00009 0.00009 3.14141 D16 1.02132 0.00131 0.00000 0.02370 0.02358 1.04490 D17 -3.11697 -0.00128 0.00000 -0.02336 -0.02326 -3.14023 D18 -1.04794 0.00002 0.00000 0.00030 0.00029 -1.04765 D19 1.07204 -0.00130 0.00000 -0.02355 -0.02344 1.04860 D20 -1.07301 0.00130 0.00000 0.02365 0.02354 -1.04947 D21 3.14105 0.00000 0.00000 0.00009 0.00009 3.14114 D22 -3.11716 -0.00129 0.00000 -0.02339 -0.02329 -3.14044 D23 1.02097 0.00131 0.00000 0.02381 0.02369 1.04467 D24 -1.04815 0.00001 0.00000 0.00025 0.00024 -1.04791 D25 -1.02180 -0.00131 0.00000 -0.02375 -0.02363 -1.04543 D26 3.11633 0.00129 0.00000 0.02345 0.02335 3.13968 D27 1.04721 -0.00001 0.00000 -0.00011 -0.00011 1.04711 D28 3.14137 0.00001 0.00000 0.00011 0.00011 3.14148 D29 -1.04742 0.00001 0.00000 0.00009 0.00009 -1.04733 D30 1.04698 0.00001 0.00000 0.00009 0.00009 1.04707 D31 -1.04715 -0.00001 0.00000 -0.00014 -0.00014 -1.04729 D32 1.04724 -0.00001 0.00000 -0.00015 -0.00015 1.04709 D33 -3.14155 -0.00001 0.00000 -0.00015 -0.00015 3.14149 D34 1.04713 0.00000 0.00000 -0.00002 -0.00002 1.04711 D35 3.14152 0.00000 0.00000 -0.00004 -0.00004 3.14148 D36 -1.04727 0.00000 0.00000 -0.00003 -0.00003 -1.04730 Item Value Threshold Converged? Maximum Force 0.016174 0.000015 NO RMS Force 0.006522 0.000010 NO Maximum Displacement 0.131395 0.000060 NO RMS Displacement 0.038677 0.000040 NO Predicted change in Energy=-6.169303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119599 -0.220023 0.011903 2 1 0 -2.484083 0.807858 0.017539 3 1 0 -2.483947 -0.739763 -0.874972 4 1 0 -2.459384 -0.738035 0.910072 5 6 0 -0.102154 -1.616071 -0.022185 6 6 0 -0.102401 0.509780 1.202914 7 1 0 0.988069 -1.594857 -0.041649 8 1 0 -0.446234 -2.130633 0.876327 9 1 0 -0.480809 -2.126372 -0.908552 10 1 0 -0.447043 -0.009339 2.098584 11 1 0 0.987838 0.515698 1.175289 12 1 0 -0.480821 1.532620 1.199622 13 7 0 -0.618133 -0.205827 -0.012474 14 6 0 -0.142956 0.511276 -1.256758 15 1 0 0.946792 0.515818 -1.264225 16 1 0 -0.522448 -0.015957 -2.131764 17 1 0 -0.522801 1.532574 -1.239491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090605 0.000000 3 H 1.090608 1.786535 0.000000 4 H 1.091099 1.785220 1.785214 0.000000 5 C 2.453609 3.398616 2.677331 2.682644 0.000000 6 C 2.453611 2.677008 3.398636 2.682940 2.453590 7 H 3.398623 4.222840 3.671581 3.677614 1.090603 8 H 2.682873 3.677645 3.025532 2.448109 1.091095 9 H 2.677132 3.671574 2.436467 3.024835 1.090612 10 H 2.682549 3.024581 3.677571 2.448075 2.682945 11 H 3.398665 3.671509 4.222919 3.677707 2.677025 12 H 2.677317 2.436321 3.671536 3.025628 3.398596 13 N 1.501732 2.123729 2.123736 2.127097 1.501704 14 C 2.459963 2.681915 2.681622 3.409071 2.459967 15 H 3.401871 3.674114 3.673959 4.231046 2.681026 16 H 2.681016 3.024266 2.439447 3.677755 2.680921 17 H 2.680923 2.439665 3.023654 3.677858 3.401873 6 7 8 9 10 6 C 0.000000 7 H 2.677230 0.000000 8 H 2.682659 1.785205 0.000000 9 H 3.398643 1.786514 1.785219 0.000000 10 H 1.091095 3.025560 2.448224 3.677749 0.000000 11 H 1.090605 2.436264 3.024732 3.671492 1.785223 12 H 1.090603 3.671445 3.677653 4.222869 1.785192 13 N 1.501745 2.123709 2.127062 2.123748 2.127074 14 C 2.460007 2.681698 3.409063 2.681898 3.409081 15 H 2.680973 2.439538 3.677796 3.024188 3.677914 16 H 3.401899 3.023767 3.677808 2.439638 4.231025 17 H 2.681078 3.674013 4.231031 3.674121 3.677768 11 12 13 14 15 11 H 0.000000 12 H 1.786528 0.000000 13 N 2.123799 2.123730 0.000000 14 C 2.682083 2.681623 1.512704 0.000000 15 H 2.439860 3.023658 2.129939 1.089784 0.000000 16 H 3.674265 3.673957 2.129929 1.089782 1.787198 17 H 3.024438 2.439474 2.129952 1.089784 1.787207 16 17 16 H 0.000000 17 H 1.787204 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 0.497460 -1.399473 -0.229255 2 1 0 0.131142 -2.040943 0.573084 3 1 0 0.123885 -1.754667 -1.190350 4 1 0 1.588550 -1.398981 -0.233674 5 6 0 0.499368 0.894643 -1.099440 6 6 0 0.508632 0.501188 1.322380 7 1 0 0.134010 1.907288 -0.924862 8 1 0 1.590452 0.890162 -1.101464 9 1 0 0.126216 0.523364 -2.054607 10 1 0 1.599694 0.496981 1.314963 11 1 0 0.143743 1.516800 1.479885 12 1 0 0.141660 -0.153544 2.113627 13 7 0 0.003368 0.000000 -0.000025 14 6 0 -1.509318 0.003650 0.006340 15 1 0 -1.856771 1.022966 0.173368 16 1 0 -1.864855 -0.361340 -0.956988 17 1 0 -1.858154 -0.648130 0.807043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6504767 4.6374459 4.6374124 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.5512379300 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43854385. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181177308 A.U. after 12 cycles Convg = 0.5301D-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 -0.004453591 -0.000035933 0.000066485 2 1 0.000027590 -0.000229522 -0.000127245 3 1 0.000019856 0.000221091 0.000136756 4 1 0.000588615 0.000166375 -0.000288299 5 6 0.001538700 -0.004201964 -0.000040928 6 6 0.001525138 0.002129818 0.003602733 7 1 -0.000225296 -0.000055578 -0.000116312 8 1 -0.000059213 0.000612839 -0.000274164 9 1 0.000202049 0.000104280 0.000132774 10 1 -0.000058838 -0.000072512 -0.000670577 11 1 -0.000225207 0.000129114 -0.000017706 12 1 0.000204152 -0.000159608 -0.000016366 13 7 0.001103862 0.001688555 -0.002903894 14 6 -0.000378068 -0.000581133 0.001003620 15 1 0.000172213 0.000078229 -0.000133398 16 1 0.000008398 0.000019420 -0.000225880 17 1 0.000009641 0.000186528 -0.000127599 ------------------------------------------------------------------- Cartesian Forces: Max 0.004453591 RMS 0.001217790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003827085 RMS 0.000760315 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= -5.95D-03 DEPred=-6.17D-03 R= 9.65D-01 SS= 1.41D+00 RLast= 2.24D-01 DXNew= 5.0454D-01 6.7272D-01 Trust test= 9.65D-01 RLast= 2.24D-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 0.04749 Eigenvalues --- 0.04749 0.04770 0.05781 0.05781 0.05781 Eigenvalues --- 0.05800 0.05800 0.05800 0.05846 0.05846 Eigenvalues --- 0.14384 0.14384 0.15815 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16227 0.29306 Eigenvalues --- 0.30946 0.30949 0.30950 0.31904 0.31906 Eigenvalues --- 0.31909 0.31926 0.31926 0.31926 0.31927 Eigenvalues --- 0.31927 0.34589 0.37230 0.37230 0.37628 RFO step: Lambda=-1.57636172D-04 EMin= 2.29999988D-03 Quartic linear search produced a step of -0.00544. Iteration 1 RMS(Cart)= 0.00399597 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06094 -0.00023 0.00027 -0.00164 -0.00137 2.05957 R2 2.06095 -0.00022 0.00027 -0.00163 -0.00136 2.05959 R3 2.06188 -0.00050 0.00026 -0.00247 -0.00221 2.05967 R4 2.83786 0.00381 0.00013 0.01180 0.01193 2.84979 R5 2.06094 -0.00022 0.00027 -0.00163 -0.00136 2.05958 R6 2.06187 -0.00050 0.00026 -0.00247 -0.00220 2.05967 R7 2.06096 -0.00023 0.00027 -0.00164 -0.00137 2.05959 R8 2.83781 0.00383 0.00013 0.01185 0.01197 2.84978 R9 2.06187 -0.00050 0.00026 -0.00247 -0.00221 2.05966 R10 2.06094 -0.00022 0.00027 -0.00163 -0.00136 2.05958 R11 2.06094 -0.00022 0.00027 -0.00162 -0.00135 2.05959 R12 2.83789 0.00381 0.00013 0.01179 0.01191 2.84980 R13 2.85860 -0.00062 0.00001 -0.00206 -0.00204 2.85655 R14 2.05939 0.00017 -0.00020 0.00117 0.00097 2.06036 R15 2.05939 0.00017 -0.00020 0.00116 0.00096 2.06035 R16 2.05939 0.00017 -0.00020 0.00116 0.00096 2.06035 A1 1.91953 -0.00013 -0.00013 -0.00002 -0.00015 1.91937 A2 1.91679 0.00025 -0.00013 0.00184 0.00171 1.91849 A3 1.90214 0.00016 0.00013 0.00060 0.00073 1.90288 A4 1.91677 0.00024 -0.00013 0.00181 0.00168 1.91845 A5 1.90215 0.00017 0.00013 0.00067 0.00080 1.90295 A6 1.90626 -0.00070 0.00013 -0.00496 -0.00483 1.90143 A7 1.91677 0.00024 -0.00013 0.00181 0.00168 1.91845 A8 1.91949 -0.00012 -0.00013 0.00001 -0.00012 1.91937 A9 1.90215 0.00016 0.00013 0.00061 0.00075 1.90290 A10 1.91678 0.00025 -0.00013 0.00185 0.00172 1.91850 A11 1.90625 -0.00070 0.00013 -0.00494 -0.00482 1.90144 A12 1.90220 0.00016 0.00013 0.00059 0.00073 1.90292 A13 1.91680 0.00025 -0.00013 0.00184 0.00171 1.91850 A14 1.91675 0.00025 -0.00013 0.00186 0.00173 1.91848 A15 1.90622 -0.00070 0.00013 -0.00497 -0.00484 1.90138 A16 1.91952 -0.00013 -0.00013 -0.00002 -0.00015 1.91937 A17 1.90222 0.00015 0.00013 0.00055 0.00068 1.90290 A18 1.90213 0.00017 0.00013 0.00068 0.00082 1.90295 A19 1.91215 0.00000 0.00010 -0.00040 -0.00030 1.91185 A20 1.91211 0.00000 0.00010 -0.00042 -0.00032 1.91180 A21 1.90912 0.00000 -0.00010 0.00044 0.00033 1.90945 A22 1.91212 0.00000 0.00010 -0.00042 -0.00032 1.91180 A23 1.90915 0.00000 -0.00010 0.00041 0.00030 1.90945 A24 1.90915 0.00000 -0.00010 0.00040 0.00030 1.90945 A25 1.89835 0.00016 0.00007 0.00079 0.00085 1.89920 A26 1.89834 0.00016 0.00007 0.00075 0.00082 1.89915 A27 1.89836 0.00016 0.00007 0.00072 0.00079 1.89916 A28 1.92275 -0.00016 -0.00007 -0.00072 -0.00079 1.92196 A29 1.92276 -0.00016 -0.00007 -0.00074 -0.00081 1.92195 A30 1.92276 -0.00015 -0.00007 -0.00074 -0.00080 1.92195 D1 -3.14038 -0.00002 0.00013 -0.00046 -0.00033 -3.14071 D2 1.04475 -0.00002 -0.00013 0.00056 0.00044 1.04519 D3 -1.04781 -0.00002 0.00000 0.00006 0.00006 -1.04774 D4 -1.04540 0.00002 0.00013 0.00027 0.00040 -1.04499 D5 3.13973 0.00002 -0.00013 0.00130 0.00117 3.14090 D6 1.04718 0.00002 0.00000 0.00079 0.00079 1.04797 D7 1.04870 0.00000 0.00013 -0.00009 0.00004 1.04874 D8 -1.04936 0.00000 -0.00013 0.00094 0.00081 -1.04855 D9 3.14127 0.00000 0.00000 0.00043 0.00043 -3.14148 D10 3.13987 0.00002 -0.00013 0.00117 0.00104 3.14091 D11 -1.04526 0.00002 0.00013 0.00015 0.00027 -1.04499 D12 1.04732 0.00002 0.00000 0.00063 0.00063 1.04795 D13 -1.04922 0.00000 -0.00013 0.00079 0.00066 -1.04856 D14 1.04883 0.00000 0.00013 -0.00024 -0.00011 1.04872 D15 3.14141 0.00000 0.00000 0.00025 0.00025 -3.14153 D16 1.04490 -0.00002 -0.00013 0.00044 0.00031 1.04522 D17 -3.14023 -0.00002 0.00013 -0.00058 -0.00046 -3.14069 D18 -1.04765 -0.00002 0.00000 -0.00010 -0.00010 -1.04775 D19 1.04860 0.00000 0.00013 -0.00026 -0.00014 1.04847 D20 -1.04947 0.00000 -0.00013 0.00075 0.00062 -1.04885 D21 3.14114 0.00000 0.00000 0.00026 0.00026 3.14140 D22 -3.14044 -0.00002 0.00013 -0.00067 -0.00055 -3.14099 D23 1.04467 -0.00002 -0.00013 0.00034 0.00021 1.04488 D24 -1.04791 -0.00002 0.00000 -0.00015 -0.00015 -1.04806 D25 -1.04543 0.00002 0.00013 0.00004 0.00017 -1.04526 D26 3.13968 0.00002 -0.00013 0.00105 0.00093 3.14061 D27 1.04711 0.00002 0.00000 0.00056 0.00056 1.04767 D28 3.14148 0.00000 0.00000 0.00003 0.00003 3.14151 D29 -1.04733 0.00000 0.00000 0.00006 0.00006 -1.04726 D30 1.04707 0.00000 0.00000 0.00004 0.00004 1.04711 D31 -1.04729 0.00000 0.00000 0.00005 0.00005 -1.04724 D32 1.04709 0.00000 0.00000 0.00008 0.00008 1.04717 D33 3.14149 0.00000 0.00000 0.00006 0.00006 3.14155 D34 1.04711 0.00000 0.00000 0.00003 0.00003 1.04714 D35 3.14148 0.00000 0.00000 0.00007 0.00007 3.14155 D36 -1.04730 0.00000 0.00000 0.00004 0.00004 -1.04726 Item Value Threshold Converged? Maximum Force 0.003827 0.000015 NO RMS Force 0.000760 0.000010 NO Maximum Displacement 0.012127 0.000060 NO RMS Displacement 0.003995 0.000040 NO Predicted change in Energy=-7.899816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.125273 -0.219335 0.010745 2 1 0 -2.490416 0.807541 0.016449 3 1 0 -2.490365 -0.739342 -0.874781 4 1 0 -2.459355 -0.737283 0.909668 5 6 0 -0.099559 -1.621131 -0.023515 6 6 0 -0.099810 0.513422 1.206614 7 1 0 0.989975 -1.600915 -0.042203 8 1 0 -0.446140 -2.130590 0.875527 9 1 0 -0.477642 -2.131935 -0.908944 10 1 0 -0.446529 -0.009051 2.098099 11 1 0 0.989730 0.519558 1.179921 12 1 0 -0.477997 1.535589 1.204587 13 7 0 -0.617504 -0.204857 -0.014157 14 6 0 -0.142644 0.511748 -1.257536 15 1 0 0.947610 0.516709 -1.265821 16 1 0 -0.521968 -0.015079 -2.133491 17 1 0 -0.522226 1.533697 -1.240980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089879 0.000000 3 H 1.089888 1.785256 0.000000 4 H 1.089928 1.784737 1.784720 0.000000 5 C 2.463680 3.408261 2.686662 2.687128 0.000000 6 C 2.463642 2.686632 3.408280 2.686986 2.463643 7 H 3.408274 4.232873 3.680795 3.681005 1.089882 8 H 2.687049 3.680991 3.029522 2.448572 1.089928 9 H 2.686737 3.680779 2.447761 3.029784 1.089886 10 H 2.686903 3.029449 3.680843 2.448298 2.687087 11 H 3.408251 3.680762 4.232929 3.680879 2.686515 12 H 2.686733 2.447765 3.680857 3.029638 3.408274 13 N 1.508044 2.129245 2.129308 2.128226 1.508041 14 C 2.464516 2.687483 2.687661 3.409399 2.464515 15 H 3.407930 3.680872 3.681066 4.232335 2.685190 16 H 2.685155 3.028817 2.446118 3.679112 2.685113 17 H 2.685088 2.445854 3.028924 3.679009 3.407904 6 7 8 9 10 6 C 0.000000 7 H 2.686558 0.000000 8 H 2.687073 1.784716 0.000000 9 H 3.408263 1.785251 1.784750 0.000000 10 H 1.089926 3.029598 2.448593 3.681021 0.000000 11 H 1.089884 2.447446 3.029466 3.680619 1.784745 12 H 1.089888 3.680636 3.681055 4.232936 1.784732 13 N 1.508049 2.129261 2.128227 2.129280 2.128191 14 C 2.464522 2.687601 3.409401 2.687527 3.409379 15 H 2.685151 2.446092 3.679144 3.028864 3.679131 16 H 3.407907 3.028916 3.679039 2.445928 4.232267 17 H 2.685164 3.680979 4.232303 3.680909 3.679028 11 12 13 14 15 11 H 0.000000 12 H 1.785259 0.000000 13 N 2.129273 2.129308 0.000000 14 C 2.687662 2.687519 1.511623 0.000000 15 H 2.446107 3.028760 2.130000 1.090296 0.000000 16 H 3.681001 3.680933 2.129958 1.090289 1.787543 17 H 3.029067 2.445967 2.129963 1.090292 1.787540 16 17 16 H 0.000000 17 H 1.787535 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 1.237359 -0.682719 -0.527826 2 1 0 2.117855 -0.169353 -0.141797 3 1 0 1.237606 -1.721495 -0.197976 4 1 0 1.229585 -0.638921 -1.616846 5 6 0 -1.226243 -0.702343 -0.528020 6 6 0 -0.011431 1.439573 -0.450811 7 1 0 -2.114885 -0.202957 -0.142311 8 1 0 -1.218908 -0.658583 -1.617045 9 1 0 -1.210078 -1.740925 -0.197964 10 1 0 -0.011388 1.470176 -1.540307 11 1 0 -0.908088 1.924898 -0.065698 12 1 0 0.877113 1.939261 -0.065250 13 7 0 -0.000002 0.000043 -0.001548 14 6 0 0.000316 -0.054592 1.509088 15 1 0 -0.897424 0.441291 1.879099 16 1 0 0.008562 -1.098633 1.823159 17 1 0 0.890059 0.455428 1.879185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6193336 4.6189480 4.6188583 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1263428269 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43854385. SCF Done: E(RB3LYP) = -214.181263321 A.U. after 12 cycles Convg = 0.3403D-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 -0.000852144 -0.000194627 0.000337073 2 1 0.000190681 0.000294322 -0.000043413 3 1 0.000199641 -0.000106828 -0.000274289 4 1 0.000084324 -0.000136967 0.000233553 5 6 0.000128838 -0.000871991 0.000320833 6 6 0.000129337 0.000163690 0.000914607 7 1 0.000205593 0.000286403 -0.000046660 8 1 -0.000154803 0.000026073 0.000236757 9 1 -0.000178706 0.000148232 -0.000266261 10 1 -0.000148275 -0.000220320 0.000102903 11 1 0.000203222 -0.000105324 -0.000265051 12 1 -0.000178741 0.000152955 -0.000264021 13 7 0.000574995 0.000868198 -0.001512334 14 6 -0.000257294 -0.000385190 0.000664353 15 1 -0.000134239 0.000049759 -0.000087022 16 1 0.000094034 0.000134102 0.000043418 17 1 0.000093537 -0.000102488 -0.000094447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512334 RMS 0.000389635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000641009 RMS 0.000183266 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= -8.60D-05 DEPred=-7.90D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 2.37D-02 DXNew= 8.4853D-01 7.1214D-02 Trust test= 1.09D+00 RLast= 2.37D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04698 Eigenvalues --- 0.04746 0.04746 0.05797 0.05797 0.05808 Eigenvalues --- 0.05808 0.05809 0.05818 0.05837 0.05837 Eigenvalues --- 0.13605 0.14384 0.14384 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16062 0.16699 0.28908 Eigenvalues --- 0.30946 0.30949 0.31888 0.31904 0.31906 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.32779 0.34401 0.37230 0.37230 0.37505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.69848752D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10167 -0.10167 Iteration 1 RMS(Cart)= 0.00106704 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05957 0.00021 -0.00014 0.00064 0.00051 2.06008 R2 2.05959 0.00021 -0.00014 0.00062 0.00048 2.06007 R3 2.05967 0.00023 -0.00022 0.00071 0.00049 2.06015 R4 2.84979 0.00038 0.00121 0.00132 0.00254 2.85233 R5 2.05958 0.00021 -0.00014 0.00064 0.00050 2.06008 R6 2.05967 0.00023 -0.00022 0.00071 0.00049 2.06015 R7 2.05959 0.00021 -0.00014 0.00063 0.00049 2.06007 R8 2.84978 0.00039 0.00122 0.00133 0.00255 2.85233 R9 2.05966 0.00024 -0.00022 0.00073 0.00050 2.06016 R10 2.05958 0.00021 -0.00014 0.00063 0.00049 2.06007 R11 2.05959 0.00021 -0.00014 0.00062 0.00048 2.06007 R12 2.84980 0.00039 0.00121 0.00136 0.00257 2.85237 R13 2.85655 -0.00064 -0.00021 -0.00229 -0.00249 2.85406 R14 2.06036 -0.00013 0.00010 -0.00033 -0.00023 2.06013 R15 2.06035 -0.00013 0.00010 -0.00032 -0.00022 2.06012 R16 2.06035 -0.00013 0.00010 -0.00032 -0.00022 2.06013 A1 1.91937 0.00027 -0.00002 0.00135 0.00133 1.92070 A2 1.91849 0.00024 0.00017 0.00198 0.00216 1.92065 A3 1.90288 -0.00032 0.00007 -0.00241 -0.00234 1.90054 A4 1.91845 0.00024 0.00017 0.00197 0.00214 1.92059 A5 1.90295 -0.00034 0.00008 -0.00252 -0.00244 1.90052 A6 1.90143 -0.00010 -0.00049 -0.00047 -0.00096 1.90047 A7 1.91845 0.00024 0.00017 0.00201 0.00218 1.92064 A8 1.91937 0.00027 -0.00001 0.00136 0.00134 1.92070 A9 1.90290 -0.00033 0.00008 -0.00244 -0.00237 1.90053 A10 1.91850 0.00024 0.00018 0.00194 0.00211 1.92061 A11 1.90144 -0.00010 -0.00049 -0.00047 -0.00096 1.90047 A12 1.90292 -0.00033 0.00007 -0.00248 -0.00241 1.90052 A13 1.91850 0.00023 0.00017 0.00194 0.00211 1.92061 A14 1.91848 0.00024 0.00018 0.00196 0.00213 1.92061 A15 1.90138 -0.00009 -0.00049 -0.00041 -0.00091 1.90047 A16 1.91937 0.00027 -0.00002 0.00136 0.00134 1.92071 A17 1.90290 -0.00033 0.00007 -0.00242 -0.00236 1.90055 A18 1.90295 -0.00034 0.00008 -0.00251 -0.00243 1.90052 A19 1.91185 -0.00005 -0.00003 -0.00117 -0.00120 1.91064 A20 1.91180 -0.00005 -0.00003 -0.00113 -0.00116 1.91063 A21 1.90945 0.00005 0.00003 0.00113 0.00117 1.91062 A22 1.91180 -0.00005 -0.00003 -0.00112 -0.00115 1.91065 A23 1.90945 0.00005 0.00003 0.00113 0.00116 1.91061 A24 1.90945 0.00005 0.00003 0.00116 0.00119 1.91065 A25 1.89920 0.00011 0.00009 0.00069 0.00078 1.89998 A26 1.89915 0.00011 0.00008 0.00075 0.00083 1.89998 A27 1.89916 0.00011 0.00008 0.00077 0.00085 1.90000 A28 1.92196 -0.00011 -0.00008 -0.00072 -0.00081 1.92116 A29 1.92195 -0.00011 -0.00008 -0.00071 -0.00080 1.92116 A30 1.92195 -0.00011 -0.00008 -0.00071 -0.00080 1.92116 D1 -3.14071 -0.00002 -0.00003 -0.00102 -0.00105 3.14142 D2 1.04519 0.00009 0.00004 0.00177 0.00182 1.04700 D3 -1.04774 0.00003 0.00001 0.00034 0.00035 -1.04740 D4 -1.04499 -0.00009 0.00004 -0.00233 -0.00229 -1.04728 D5 3.14090 0.00002 0.00012 0.00046 0.00058 3.14149 D6 1.04797 -0.00004 0.00008 -0.00097 -0.00088 1.04709 D7 1.04874 -0.00006 0.00000 -0.00171 -0.00171 1.04703 D8 -1.04855 0.00006 0.00008 0.00108 0.00116 -1.04739 D9 -3.14148 0.00000 0.00004 -0.00035 -0.00031 3.14140 D10 3.14091 0.00002 0.00011 0.00054 0.00065 3.14156 D11 -1.04499 -0.00009 0.00003 -0.00226 -0.00223 -1.04721 D12 1.04795 -0.00003 0.00006 -0.00082 -0.00076 1.04719 D13 -1.04856 0.00006 0.00007 0.00125 0.00131 -1.04725 D14 1.04872 -0.00006 -0.00001 -0.00155 -0.00156 1.04716 D15 -3.14153 0.00000 0.00003 -0.00012 -0.00009 3.14156 D16 1.04522 0.00009 0.00003 0.00184 0.00187 1.04708 D17 -3.14069 -0.00003 -0.00005 -0.00096 -0.00101 3.14149 D18 -1.04775 0.00003 -0.00001 0.00047 0.00046 -1.04729 D19 1.04847 -0.00006 -0.00001 -0.00115 -0.00116 1.04730 D20 -1.04885 0.00006 0.00006 0.00167 0.00174 -1.04711 D21 3.14140 0.00000 0.00003 0.00026 0.00029 -3.14150 D22 -3.14099 -0.00002 -0.00006 -0.00048 -0.00054 -3.14153 D23 1.04488 0.00009 0.00002 0.00234 0.00236 1.04724 D24 -1.04806 0.00004 -0.00002 0.00093 0.00091 -1.04715 D25 -1.04526 -0.00009 0.00002 -0.00179 -0.00177 -1.04703 D26 3.14061 0.00003 0.00009 0.00104 0.00113 -3.14144 D27 1.04767 -0.00003 0.00006 -0.00037 -0.00032 1.04735 D28 3.14151 0.00000 0.00000 0.00007 0.00007 3.14158 D29 -1.04726 0.00000 0.00001 0.00004 0.00005 -1.04722 D30 1.04711 0.00000 0.00000 0.00007 0.00007 1.04718 D31 -1.04724 0.00000 0.00001 0.00002 0.00002 -1.04721 D32 1.04717 0.00000 0.00001 -0.00001 0.00000 1.04717 D33 3.14155 0.00000 0.00001 0.00002 0.00002 3.14157 D34 1.04714 0.00000 0.00000 0.00005 0.00005 1.04719 D35 3.14155 0.00000 0.00001 0.00002 0.00003 3.14158 D36 -1.04726 0.00000 0.00000 0.00005 0.00005 -1.04721 Item Value Threshold Converged? Maximum Force 0.000641 0.000015 NO RMS Force 0.000183 0.000010 NO Maximum Displacement 0.003202 0.000060 NO RMS Displacement 0.001068 0.000040 NO Predicted change in Energy=-8.764442D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126172 -0.219613 0.011229 2 1 0 -2.489604 0.808154 0.016851 3 1 0 -2.489435 -0.739613 -0.875369 4 1 0 -2.458141 -0.738273 0.910836 5 6 0 -0.099537 -1.622100 -0.022989 6 6 0 -0.099756 0.513516 1.207715 7 1 0 0.990217 -1.599970 -0.042111 8 1 0 -0.447231 -2.129681 0.876999 9 1 0 -0.478594 -2.131345 -0.909218 10 1 0 -0.447411 -0.010745 2.098110 11 1 0 0.989998 0.519171 1.179083 12 1 0 -0.479012 1.535554 1.203956 13 7 0 -0.617095 -0.204239 -0.015194 14 6 0 -0.142626 0.511689 -1.257508 15 1 0 0.947499 0.517013 -1.266544 16 1 0 -0.521523 -0.014489 -2.133891 17 1 0 -0.521692 1.533719 -1.241775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090147 0.000000 3 H 1.090145 1.786516 0.000000 4 H 1.090186 1.786515 1.786479 0.000000 5 C 2.464830 3.408833 2.686437 2.686297 0.000000 6 C 2.464836 2.686325 3.408832 2.686465 2.464851 7 H 3.408828 4.232221 3.680015 3.679919 1.090147 8 H 2.686403 3.679948 3.028808 2.445592 1.090187 9 H 2.686345 3.680002 2.445719 3.028506 1.090145 10 H 2.686435 3.028661 3.680038 2.445803 2.686362 11 H 3.408841 3.679936 4.232229 3.680053 2.686468 12 H 2.686326 2.445569 3.679915 3.028723 3.408838 13 N 1.509386 2.128910 2.128892 2.128891 1.509390 14 C 2.465552 2.687041 2.686875 3.409652 2.465552 15 H 3.409219 3.680428 3.680305 4.232625 2.686731 16 H 2.686729 3.029154 2.445886 3.680314 2.686707 17 H 2.686735 2.446071 3.028911 3.680423 3.409230 6 7 8 9 10 6 C 0.000000 7 H 2.686434 0.000000 8 H 2.686374 1.786509 0.000000 9 H 3.408843 1.786517 1.786493 0.000000 10 H 1.090191 3.028688 2.445609 3.679937 0.000000 11 H 1.090145 2.445827 3.028746 3.680081 1.786496 12 H 1.090143 3.680058 3.679927 4.232216 1.786492 13 N 1.509410 2.128906 2.128894 2.128896 2.128917 14 C 2.465596 2.686936 3.409654 2.686970 3.409692 15 H 2.686766 2.445952 3.680359 3.029063 3.680381 16 H 3.409253 3.028969 3.680355 2.445965 4.232651 17 H 2.686791 3.680362 4.232641 3.680372 3.680450 11 12 13 14 15 11 H 0.000000 12 H 1.786518 0.000000 13 N 2.128936 2.128914 0.000000 14 C 2.686981 2.687054 1.510303 0.000000 15 H 2.445997 3.029147 2.129328 1.090176 0.000000 16 H 3.680392 3.680443 2.129322 1.090171 1.786844 17 H 3.029037 2.446104 2.129342 1.090176 1.786849 16 17 16 H 0.000000 17 H 1.786846 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 -0.484855 -0.346168 -1.386894 2 1 0 -0.137756 0.417621 -2.083004 3 1 0 -0.082458 -1.319327 -1.668768 4 1 0 -1.574513 -0.379681 -1.381811 5 6 0 -0.474075 -1.049988 0.975288 6 6 0 -0.550047 1.346464 0.403682 7 1 0 -0.119068 -0.790970 1.972936 8 1 0 -1.563826 -1.077818 0.961993 9 1 0 -0.071927 -2.017752 0.675082 10 1 0 -1.639209 1.299935 0.394887 11 1 0 -0.194440 1.586986 1.405735 12 1 0 -0.202409 2.097013 -0.306414 13 7 0 -0.000151 -0.000003 0.000001 14 6 0 1.509313 0.049708 0.007927 15 1 0 1.848404 0.300260 1.013275 16 1 0 1.895626 -0.926800 -0.284765 17 1 0 1.840613 0.810456 -0.699170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175346 4.6160243 4.6159820 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0722506828 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43854385. SCF Done: E(RB3LYP) = -214.181274225 A.U. after 11 cycles Convg = 0.7553D-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 0.000008318 -0.000011419 0.000001775 2 1 -0.000009607 0.000010567 -0.000003790 3 1 -0.000002164 0.000001380 -0.000011822 4 1 0.000001444 0.000009337 -0.000006843 5 6 -0.000010549 0.000014042 0.000010265 6 6 -0.000010273 -0.000014246 -0.000006980 7 1 0.000010889 -0.000003366 -0.000002526 8 1 0.000007669 0.000007508 -0.000008629 9 1 0.000001280 -0.000007911 -0.000016276 10 1 0.000006597 0.000004891 -0.000013189 11 1 0.000009824 0.000002671 -0.000005169 12 1 -0.000002001 0.000012464 0.000000306 13 7 0.000106941 0.000151248 -0.000245978 14 6 -0.000141751 -0.000212975 0.000380505 15 1 -0.000021124 0.000019639 -0.000033769 16 1 0.000021060 0.000031816 -0.000006835 17 1 0.000023447 -0.000015647 -0.000031045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380505 RMS 0.000078334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000375221 RMS 0.000043328 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.09D-05 DEPred=-8.76D-06 R= 1.24D+00 SS= 1.41D+00 RLast= 1.25D-02 DXNew= 8.4853D-01 3.7447D-02 Trust test= 1.24D+00 RLast= 1.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04846 0.05815 0.05822 0.05823 Eigenvalues --- 0.05823 0.05823 0.05827 0.05828 0.05832 Eigenvalues --- 0.12889 0.14384 0.14387 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16086 0.16875 0.27260 Eigenvalues --- 0.30947 0.30949 0.31904 0.31906 0.31923 Eigenvalues --- 0.31926 0.31926 0.31927 0.31927 0.31927 Eigenvalues --- 0.33255 0.35150 0.37230 0.37230 0.37370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.98336524D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04708 -0.04198 -0.00511 Iteration 1 RMS(Cart)= 0.00032531 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06008 0.00001 0.00002 0.00002 0.00004 2.06012 R2 2.06007 0.00001 0.00002 0.00001 0.00003 2.06010 R3 2.06015 -0.00001 0.00001 -0.00006 -0.00005 2.06011 R4 2.85233 0.00000 0.00018 -0.00001 0.00017 2.85249 R5 2.06008 0.00001 0.00002 0.00001 0.00003 2.06011 R6 2.06015 -0.00001 0.00001 -0.00006 -0.00005 2.06010 R7 2.06007 0.00002 0.00002 0.00003 0.00005 2.06012 R8 2.85233 -0.00001 0.00018 -0.00004 0.00014 2.85247 R9 2.06016 -0.00002 0.00001 -0.00007 -0.00006 2.06010 R10 2.06007 0.00001 0.00002 0.00001 0.00003 2.06010 R11 2.06007 0.00001 0.00002 0.00002 0.00003 2.06011 R12 2.85237 -0.00002 0.00018 -0.00007 0.00011 2.85248 R13 2.85406 -0.00038 -0.00013 -0.00123 -0.00136 2.85270 R14 2.06013 -0.00002 -0.00001 -0.00004 -0.00005 2.06008 R15 2.06012 -0.00002 -0.00001 -0.00003 -0.00004 2.06008 R16 2.06013 -0.00002 -0.00001 -0.00005 -0.00006 2.06008 A1 1.92070 -0.00001 0.00006 -0.00009 -0.00002 1.92068 A2 1.92065 0.00000 0.00011 -0.00004 0.00007 1.92072 A3 1.90054 0.00001 -0.00011 0.00005 -0.00006 1.90048 A4 1.92059 0.00000 0.00011 0.00003 0.00014 1.92073 A5 1.90052 0.00000 -0.00011 0.00000 -0.00011 1.90041 A6 1.90047 0.00000 -0.00007 0.00004 -0.00003 1.90044 A7 1.92064 0.00000 0.00011 -0.00004 0.00007 1.92070 A8 1.92070 -0.00001 0.00006 -0.00007 -0.00001 1.92069 A9 1.90053 0.00000 -0.00011 0.00004 -0.00006 1.90046 A10 1.92061 0.00000 0.00011 0.00002 0.00013 1.92074 A11 1.90047 0.00000 -0.00007 0.00000 -0.00007 1.90040 A12 1.90052 0.00000 -0.00011 0.00005 -0.00006 1.90046 A13 1.92061 0.00000 0.00011 -0.00001 0.00010 1.92071 A14 1.92061 0.00000 0.00011 0.00001 0.00012 1.92073 A15 1.90047 0.00000 -0.00007 0.00000 -0.00006 1.90041 A16 1.92071 0.00000 0.00006 -0.00004 0.00002 1.92073 A17 1.90055 -0.00001 -0.00011 -0.00002 -0.00013 1.90042 A18 1.90052 0.00000 -0.00011 0.00006 -0.00006 1.90046 A19 1.91064 0.00001 -0.00006 0.00013 0.00007 1.91072 A20 1.91063 0.00001 -0.00006 0.00017 0.00011 1.91075 A21 1.91062 -0.00001 0.00006 -0.00016 -0.00010 1.91051 A22 1.91065 0.00000 -0.00006 0.00011 0.00005 1.91070 A23 1.91061 0.00000 0.00006 -0.00012 -0.00007 1.91055 A24 1.91065 0.00000 0.00006 -0.00013 -0.00007 1.91058 A25 1.89998 0.00004 0.00004 0.00027 0.00031 1.90030 A26 1.89998 0.00004 0.00004 0.00021 0.00026 1.90024 A27 1.90000 0.00004 0.00004 0.00022 0.00026 1.90027 A28 1.92116 -0.00004 -0.00004 -0.00023 -0.00027 1.92088 A29 1.92116 -0.00004 -0.00004 -0.00023 -0.00027 1.92088 A30 1.92116 -0.00004 -0.00004 -0.00023 -0.00027 1.92088 D1 3.14142 0.00001 -0.00005 0.00034 0.00029 -3.14148 D2 1.04700 0.00000 0.00009 0.00002 0.00011 1.04712 D3 -1.04740 0.00000 0.00002 0.00017 0.00019 -1.04721 D4 -1.04728 0.00000 -0.00011 0.00027 0.00016 -1.04712 D5 3.14149 -0.00001 0.00003 -0.00005 -0.00001 3.14147 D6 1.04709 0.00000 -0.00004 0.00010 0.00006 1.04715 D7 1.04703 0.00001 -0.00008 0.00033 0.00025 1.04728 D8 -1.04739 0.00000 0.00006 0.00002 0.00008 -1.04731 D9 3.14140 0.00000 -0.00001 0.00017 0.00015 3.14155 D10 3.14156 -0.00001 0.00004 -0.00013 -0.00010 3.14147 D11 -1.04721 0.00001 -0.00010 0.00022 0.00012 -1.04710 D12 1.04719 0.00000 -0.00003 0.00006 0.00003 1.04722 D13 -1.04725 -0.00001 0.00007 -0.00016 -0.00009 -1.04735 D14 1.04716 0.00001 -0.00007 0.00020 0.00012 1.04728 D15 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D16 1.04708 -0.00001 0.00009 -0.00010 -0.00002 1.04707 D17 3.14149 0.00001 -0.00005 0.00025 0.00020 -3.14149 D18 -1.04729 0.00000 0.00002 0.00009 0.00011 -1.04718 D19 1.04730 0.00001 -0.00006 0.00066 0.00060 1.04791 D20 -1.04711 0.00000 0.00009 0.00033 0.00041 -1.04670 D21 -3.14150 0.00000 0.00001 0.00049 0.00050 -3.14100 D22 -3.14153 0.00001 -0.00003 0.00064 0.00061 -3.14091 D23 1.04724 0.00000 0.00011 0.00031 0.00042 1.04766 D24 -1.04715 0.00000 0.00004 0.00047 0.00051 -1.04663 D25 -1.04703 0.00001 -0.00008 0.00061 0.00053 -1.04650 D26 -3.14144 -0.00001 0.00006 0.00028 0.00034 -3.14110 D27 1.04735 0.00000 -0.00001 0.00044 0.00043 1.04779 D28 3.14158 0.00000 0.00000 0.00009 0.00009 -3.14151 D29 -1.04722 0.00000 0.00000 0.00010 0.00010 -1.04712 D30 1.04718 0.00000 0.00000 0.00007 0.00008 1.04726 D31 -1.04721 0.00000 0.00000 0.00007 0.00007 -1.04714 D32 1.04717 0.00000 0.00000 0.00009 0.00009 1.04726 D33 3.14157 0.00000 0.00000 0.00006 0.00006 -3.14155 D34 1.04719 0.00000 0.00000 0.00005 0.00005 1.04725 D35 3.14158 0.00000 0.00000 0.00006 0.00007 -3.14154 D36 -1.04721 0.00000 0.00000 0.00004 0.00004 -1.04717 Item Value Threshold Converged? Maximum Force 0.000375 0.000015 NO RMS Force 0.000043 0.000010 NO Maximum Displacement 0.001122 0.000060 NO RMS Displacement 0.000325 0.000040 NO Predicted change in Energy=-3.033296D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126257 -0.219509 0.011072 2 1 0 -2.489584 0.808319 0.016449 3 1 0 -2.489350 -0.739580 -0.875571 4 1 0 -2.458317 -0.737996 0.910716 5 6 0 -0.099485 -1.622146 -0.023060 6 6 0 -0.099658 0.513611 1.207703 7 1 0 0.990284 -1.599928 -0.042166 8 1 0 -0.447212 -2.129708 0.876892 9 1 0 -0.478492 -2.131282 -0.909404 10 1 0 -0.446891 -0.010917 2.098067 11 1 0 0.990097 0.519618 1.178643 12 1 0 -0.479275 1.535536 1.204079 13 7 0 -0.617089 -0.204222 -0.015192 14 6 0 -0.142822 0.511348 -1.256914 15 1 0 0.947274 0.516757 -1.266276 16 1 0 -0.521659 -0.014582 -2.133446 17 1 0 -0.521679 1.533426 -1.241412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090168 0.000000 3 H 1.090159 1.786530 0.000000 4 H 1.090161 1.786556 1.786557 0.000000 5 C 2.465027 3.409002 2.686476 2.686586 0.000000 6 C 2.465055 2.686575 3.408980 2.686632 2.465002 7 H 3.408991 4.232324 3.680030 3.680184 1.090163 8 H 2.686577 3.680169 3.028846 2.445925 1.090159 9 H 2.686500 3.680075 2.445717 3.028827 1.090171 10 H 2.686881 3.029336 3.680368 2.446278 2.686248 11 H 3.408988 3.679976 4.232249 3.680345 2.686714 12 H 2.686262 2.445538 3.679878 3.028468 3.408969 13 N 1.509474 2.128962 2.128902 2.128930 1.509464 14 C 2.464945 2.686436 2.686343 3.408958 2.464968 15 H 3.408856 3.679998 3.679867 4.232228 2.686298 16 H 2.686203 3.028521 2.445338 3.679795 2.686302 17 H 2.686293 2.445536 3.028552 3.679889 3.408851 6 7 8 9 10 6 C 0.000000 7 H 2.686483 0.000000 8 H 2.686515 1.786541 0.000000 9 H 3.408976 1.786545 1.786571 0.000000 10 H 1.090160 3.028370 2.445515 3.679923 0.000000 11 H 1.090160 2.445986 3.029165 3.680213 1.786546 12 H 1.090162 3.680199 3.679958 4.232301 1.786555 13 N 1.509467 2.128936 2.128889 2.128940 2.128896 14 C 2.464997 2.686452 3.408952 2.686434 3.408976 15 H 2.686383 2.445537 3.679883 3.028577 3.679802 16 H 3.408863 3.028654 3.679869 2.445519 4.232175 17 H 2.686315 3.679963 4.232175 3.679971 3.680042 11 12 13 14 15 11 H 0.000000 12 H 1.786558 0.000000 13 N 2.128904 2.128938 0.000000 14 C 2.686171 2.686755 1.509584 0.000000 15 H 2.445296 3.029127 2.128909 1.090150 0.000000 16 H 3.679770 3.680182 2.128866 1.090150 1.786636 17 H 3.028191 2.445860 2.128882 1.090146 1.786633 16 17 16 H 0.000000 17 H 1.786632 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 1.282314 0.306472 -0.735076 2 1 0 1.662438 1.269959 -0.394981 3 1 0 2.008030 -0.478303 -0.520811 4 1 0 1.075886 0.342673 -1.804902 5 6 0 -0.538266 -1.332694 -0.461248 6 6 0 -1.015221 1.079478 -0.287543 7 1 0 -1.463402 -1.544404 0.075181 8 1 0 -0.730637 -1.283731 -1.533182 9 1 0 0.201724 -2.104653 -0.249195 10 1 0 -1.204323 1.109266 -1.360763 11 1 0 -1.936414 0.849178 0.248008 12 1 0 -0.616944 2.037029 0.048500 13 7 0 -0.000025 0.000015 -0.000092 14 6 0 0.271190 -0.053256 1.483973 15 1 0 -0.660322 -0.275032 2.005055 16 1 0 1.004904 -0.835204 1.680562 17 1 0 0.659128 0.913116 1.806536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173134 4.6171948 4.6169927 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0850520043 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43854385. SCF Done: E(RB3LYP) = -214.181272644 A.U. after 11 cycles Convg = 0.5840D-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 0.000049378 -0.000010374 0.000011846 2 1 0.000002488 -0.000005267 0.000001829 3 1 -0.000012320 -0.000005630 0.000005036 4 1 -0.000005031 0.000000033 -0.000001634 5 6 -0.000018304 0.000037525 0.000010960 6 6 -0.000030641 -0.000036075 -0.000034054 7 1 -0.000000226 -0.000005766 -0.000000090 8 1 0.000004711 -0.000016944 -0.000000347 9 1 0.000005303 -0.000004856 0.000005272 10 1 0.000003172 0.000009830 0.000007406 11 1 0.000000226 0.000004400 0.000010348 12 1 0.000006238 -0.000000396 0.000005751 13 7 0.000008047 0.000048239 -0.000056643 14 6 -0.000040651 -0.000061784 0.000104634 15 1 0.000004974 0.000014542 -0.000023744 16 1 0.000012169 0.000018810 -0.000020907 17 1 0.000010467 0.000013714 -0.000025662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104634 RMS 0.000025713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039304 RMS 0.000012322 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 1.58D-06 DEPred=-3.03D-07 R=-5.21D+00 Trust test=-5.21D+00 RLast= 2.27D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00236 0.04733 Eigenvalues --- 0.04736 0.04861 0.05796 0.05823 0.05824 Eigenvalues --- 0.05824 0.05825 0.05825 0.05829 0.05865 Eigenvalues --- 0.11847 0.14384 0.14425 0.15327 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16153 0.17080 0.28003 Eigenvalues --- 0.30942 0.31143 0.31841 0.31905 0.31915 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.32210 Eigenvalues --- 0.32753 0.33612 0.37230 0.37238 0.37786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.35883670D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11020 -0.10283 -0.01247 0.00510 Iteration 1 RMS(Cart)= 0.00035079 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06012 0.00000 0.00002 -0.00002 -0.00001 2.06011 R2 2.06010 0.00000 0.00001 0.00000 0.00002 2.06012 R3 2.06011 0.00000 0.00001 -0.00002 -0.00001 2.06010 R4 2.85249 -0.00003 -0.00002 -0.00005 -0.00007 2.85242 R5 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R6 2.06010 0.00001 0.00001 0.00001 0.00002 2.06012 R7 2.06012 0.00000 0.00002 -0.00002 0.00000 2.06012 R8 2.85247 -0.00001 -0.00003 0.00003 0.00000 2.85248 R9 2.06010 0.00000 0.00001 -0.00001 -0.00001 2.06010 R10 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R11 2.06011 0.00000 0.00001 -0.00002 0.00000 2.06011 R12 2.85248 -0.00003 -0.00003 -0.00002 -0.00005 2.85243 R13 2.85270 -0.00004 -0.00016 -0.00021 -0.00037 2.85233 R14 2.06008 0.00001 -0.00001 0.00002 0.00001 2.06009 R15 2.06008 0.00000 -0.00001 0.00001 0.00000 2.06009 R16 2.06008 0.00001 -0.00001 0.00003 0.00001 2.06009 A1 1.92068 0.00000 0.00001 -0.00001 0.00000 1.92068 A2 1.92072 0.00000 0.00001 -0.00005 -0.00003 1.92069 A3 1.90048 -0.00001 -0.00003 -0.00003 -0.00006 1.90043 A4 1.92073 -0.00001 0.00002 -0.00007 -0.00004 1.92069 A5 1.90041 0.00002 -0.00003 0.00016 0.00012 1.90053 A6 1.90044 0.00001 0.00001 0.00000 0.00001 1.90046 A7 1.92070 -0.00001 0.00001 -0.00006 -0.00004 1.92066 A8 1.92069 -0.00001 0.00001 -0.00008 -0.00007 1.92063 A9 1.90046 0.00001 -0.00003 0.00005 0.00002 1.90048 A10 1.92074 -0.00001 0.00002 -0.00008 -0.00006 1.92068 A11 1.90040 0.00002 0.00001 0.00012 0.00013 1.90054 A12 1.90046 0.00001 -0.00003 0.00005 0.00002 1.90048 A13 1.92071 -0.00001 0.00002 -0.00007 -0.00005 1.92067 A14 1.92073 -0.00001 0.00002 -0.00007 -0.00005 1.92068 A15 1.90041 0.00001 0.00001 0.00007 0.00009 1.90049 A16 1.92073 -0.00001 0.00001 -0.00008 -0.00007 1.92066 A17 1.90042 0.00001 -0.00003 0.00009 0.00006 1.90048 A18 1.90046 0.00001 -0.00003 0.00006 0.00003 1.90049 A19 1.91072 -0.00001 0.00000 -0.00009 -0.00009 1.91063 A20 1.91075 -0.00001 0.00001 -0.00013 -0.00013 1.91062 A21 1.91051 0.00001 0.00000 0.00015 0.00014 1.91066 A22 1.91070 0.00000 0.00000 -0.00007 -0.00008 1.91062 A23 1.91055 0.00000 0.00000 0.00008 0.00008 1.91063 A24 1.91058 0.00000 0.00000 0.00006 0.00006 1.91064 A25 1.90030 0.00003 0.00004 0.00020 0.00023 1.90053 A26 1.90024 0.00003 0.00003 0.00025 0.00028 1.90051 A27 1.90027 0.00003 0.00003 0.00024 0.00027 1.90054 A28 1.92088 -0.00003 -0.00003 -0.00022 -0.00025 1.92063 A29 1.92088 -0.00003 -0.00003 -0.00023 -0.00026 1.92063 A30 1.92088 -0.00003 -0.00003 -0.00022 -0.00025 1.92063 D1 -3.14148 -0.00001 0.00003 0.00032 0.00035 -3.14113 D2 1.04712 0.00000 0.00002 0.00055 0.00057 1.04769 D3 -1.04721 0.00000 0.00002 0.00046 0.00048 -1.04673 D4 -1.04712 0.00000 0.00000 0.00039 0.00039 -1.04673 D5 3.14147 0.00001 0.00000 0.00061 0.00061 -3.14110 D6 1.04715 0.00000 0.00000 0.00052 0.00052 1.04767 D7 1.04728 0.00000 0.00002 0.00040 0.00041 1.04770 D8 -1.04731 0.00001 0.00001 0.00062 0.00064 -1.04667 D9 3.14155 0.00000 0.00001 0.00054 0.00055 -3.14109 D10 3.14147 0.00001 -0.00001 0.00028 0.00027 -3.14145 D11 -1.04710 -0.00001 0.00000 0.00002 0.00001 -1.04708 D12 1.04722 0.00000 -0.00001 0.00010 0.00010 1.04731 D13 -1.04735 0.00001 0.00000 0.00031 0.00031 -1.04704 D14 1.04728 0.00000 0.00000 0.00005 0.00005 1.04733 D15 3.14159 0.00000 0.00000 0.00013 0.00014 -3.14146 D16 1.04707 0.00001 0.00001 0.00031 0.00032 1.04739 D17 -3.14149 0.00000 0.00002 0.00005 0.00007 -3.14142 D18 -1.04718 0.00000 0.00002 0.00014 0.00015 -1.04703 D19 1.04791 -0.00001 0.00006 -0.00094 -0.00089 1.04702 D20 -1.04670 0.00000 0.00006 -0.00071 -0.00065 -1.04736 D21 -3.14100 0.00000 0.00006 -0.00080 -0.00075 3.14144 D22 -3.14091 -0.00001 0.00007 -0.00092 -0.00086 3.14141 D23 1.04766 0.00000 0.00006 -0.00069 -0.00063 1.04704 D24 -1.04663 0.00000 0.00006 -0.00079 -0.00072 -1.04735 D25 -1.04650 -0.00001 0.00004 -0.00094 -0.00089 -1.04739 D26 -3.14110 0.00000 0.00004 -0.00070 -0.00066 3.14142 D27 1.04779 0.00000 0.00004 -0.00080 -0.00076 1.04703 D28 -3.14151 0.00000 0.00001 0.00012 0.00013 -3.14138 D29 -1.04712 0.00000 0.00001 0.00011 0.00012 -1.04699 D30 1.04726 0.00000 0.00001 0.00014 0.00015 1.04741 D31 -1.04714 0.00000 0.00001 0.00015 0.00016 -1.04698 D32 1.04726 0.00000 0.00001 0.00015 0.00016 1.04741 D33 -3.14155 0.00000 0.00001 0.00017 0.00018 -3.14137 D34 1.04725 0.00000 0.00001 0.00015 0.00016 1.04741 D35 -3.14154 0.00000 0.00001 0.00015 0.00015 -3.14139 D36 -1.04717 0.00000 0.00000 0.00017 0.00017 -1.04699 Item Value Threshold Converged? Maximum Force 0.000039 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.001285 0.000060 NO RMS Displacement 0.000351 0.000040 NO Predicted change in Energy=-5.576191D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126204 -0.219622 0.011170 2 1 0 -2.489585 0.808185 0.016162 3 1 0 -2.489485 -0.740123 -0.875153 4 1 0 -2.458098 -0.737705 0.911103 5 6 0 -0.099447 -1.622094 -0.023128 6 6 0 -0.099743 0.513541 1.207673 7 1 0 0.990326 -1.599880 -0.042104 8 1 0 -0.447240 -2.129816 0.876719 9 1 0 -0.478284 -2.131223 -0.909549 10 1 0 -0.447571 -0.010597 2.098030 11 1 0 0.990033 0.518997 1.179081 12 1 0 -0.478770 1.535683 1.203770 13 7 0 -0.617077 -0.204178 -0.015297 14 6 0 -0.142908 0.511391 -1.256820 15 1 0 0.947189 0.516847 -1.266483 16 1 0 -0.521708 -0.014222 -2.133557 17 1 0 -0.521542 1.533561 -1.241435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090167 1.786533 0.000000 4 H 1.090158 1.786530 1.786534 0.000000 5 C 2.464923 3.408894 2.686280 2.686665 0.000000 6 C 2.464892 2.686607 3.408915 2.686152 2.464915 7 H 3.408916 4.232251 3.679978 3.680160 1.090165 8 H 2.686435 3.680160 3.028377 2.445957 1.090168 9 H 2.686556 3.679999 2.445664 3.029246 1.090170 10 H 2.686351 3.028926 3.679869 2.445342 2.686526 11 H 3.408886 3.680184 4.232293 3.679772 2.686363 12 H 2.686527 2.446026 3.680243 3.028480 3.408918 13 N 1.509438 2.128885 2.128967 2.128903 1.509466 14 C 2.464882 2.686161 2.686704 3.408847 2.464882 15 H 3.408890 3.679873 3.680196 4.232229 2.686345 16 H 2.686345 3.028231 2.445947 3.680081 2.686535 17 H 2.686561 2.445590 3.029290 3.679990 3.408900 6 7 8 9 10 6 C 0.000000 7 H 2.686399 0.000000 8 H 2.686563 1.786523 0.000000 9 H 3.408914 1.786505 1.786538 0.000000 10 H 1.090156 3.028785 2.445954 3.680153 0.000000 11 H 1.090164 2.445594 3.028760 3.679945 1.786517 12 H 1.090161 3.679972 3.680196 4.232294 1.786521 13 N 1.509440 2.128954 2.128995 2.128956 2.128933 14 C 2.464871 2.686488 3.408897 2.686351 3.408857 15 H 2.686545 2.445710 3.680023 3.028473 3.680149 16 H 3.408872 3.028982 3.680088 2.445766 4.232238 17 H 2.686352 3.680026 4.232308 3.680036 3.679935 11 12 13 14 15 11 H 0.000000 12 H 1.786517 0.000000 13 N 2.128925 2.128936 0.000000 14 C 2.686489 2.686350 1.509389 0.000000 15 H 2.445940 3.028784 2.128914 1.090153 0.000000 16 H 3.680116 3.679919 2.128898 1.090151 1.786481 17 H 3.028713 2.445580 2.128915 1.090153 1.786479 16 17 16 H 0.000000 17 H 1.786482 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 0.774117 -1.295629 -0.022506 2 1 0 1.790222 -1.105661 0.323757 3 1 0 0.282659 -2.011956 0.636135 4 1 0 0.792510 -1.678038 -1.043226 5 6 0 -1.410467 -0.248250 -0.476864 6 6 0 0.669454 1.001936 -0.909034 7 1 0 -1.960524 0.692760 -0.456969 8 1 0 -1.375555 -0.639248 -1.493903 9 1 0 -1.884774 -0.972382 0.185810 10 1 0 0.688389 0.601291 -1.922723 11 1 0 0.103088 1.933144 -0.885787 12 1 0 1.686466 1.174222 -0.556250 13 7 0 0.000009 -0.000001 0.000019 14 6 0 -0.033104 0.541926 1.408377 15 1 0 -0.594082 1.476650 1.413819 16 1 0 -0.517854 -0.188542 2.056344 17 1 0 0.989387 0.717865 1.743028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174572 4.6173843 4.6173604 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0895020101 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43854385. SCF Done: E(RB3LYP) = -214.181272888 A.U. after 11 cycles Convg = 0.4809D-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 0.000017977 0.000012030 -0.000001329 2 1 -0.000011961 -0.000005378 0.000006481 3 1 0.000003780 0.000002894 0.000000572 4 1 -0.000007979 -0.000002573 0.000000711 5 6 -0.000010543 0.000013907 -0.000005893 6 6 0.000004454 -0.000003618 -0.000015686 7 1 0.000000905 0.000003457 0.000003525 8 1 -0.000000232 0.000006972 -0.000004724 9 1 0.000000674 0.000001029 0.000005178 10 1 0.000001414 -0.000002840 0.000004777 11 1 -0.000000689 0.000001519 0.000002019 12 1 -0.000004313 0.000000107 0.000003206 13 7 0.000006032 -0.000031917 0.000015367 14 6 0.000008202 0.000001468 -0.000010276 15 1 0.000005984 0.000001178 0.000002855 16 1 -0.000005180 -0.000004727 -0.000008373 17 1 -0.000008526 0.000006493 0.000001590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031917 RMS 0.000008089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026969 RMS 0.000005310 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.44D-07 DEPred=-5.58D-08 R= 4.37D+00 Trust test= 4.37D+00 RLast= 2.97D-03 DXMaxT set to 2.52D-01 ITU= 0 -1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00231 0.00300 0.04732 Eigenvalues --- 0.04735 0.04792 0.05817 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05827 0.05849 0.05929 Eigenvalues --- 0.11604 0.13791 0.14385 0.14452 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16824 0.17603 0.27643 Eigenvalues --- 0.30961 0.31444 0.31876 0.31905 0.31921 Eigenvalues --- 0.31926 0.31926 0.31927 0.32066 0.32279 Eigenvalues --- 0.33163 0.33668 0.37232 0.37255 0.37945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.68014780D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.75768 0.28972 -0.05302 0.00184 0.00377 Iteration 1 RMS(Cart)= 0.00027921 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R2 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R4 2.85242 0.00000 -0.00003 0.00001 -0.00003 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 -0.00001 0.00000 -0.00001 -0.00001 2.06011 R7 2.06012 -0.00001 0.00000 -0.00002 -0.00001 2.06011 R8 2.85248 -0.00003 -0.00005 -0.00002 -0.00008 2.85240 R9 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85243 -0.00001 -0.00004 0.00000 -0.00004 2.85239 R13 2.85233 0.00001 0.00005 -0.00004 0.00001 2.85234 R14 2.06009 0.00001 -0.00001 0.00002 0.00001 2.06010 R15 2.06009 0.00001 0.00000 0.00003 0.00002 2.06011 R16 2.06009 0.00001 -0.00001 0.00003 0.00002 2.06011 A1 1.92068 0.00000 -0.00001 -0.00001 -0.00002 1.92066 A2 1.92069 -0.00001 -0.00001 -0.00005 -0.00006 1.92063 A3 1.90043 0.00002 0.00002 0.00007 0.00009 1.90052 A4 1.92069 0.00000 0.00000 -0.00004 -0.00004 1.92065 A5 1.90053 -0.00001 -0.00002 0.00000 -0.00002 1.90051 A6 1.90046 0.00001 0.00002 0.00003 0.00005 1.90050 A7 1.92066 0.00000 -0.00001 -0.00001 -0.00001 1.92065 A8 1.92063 0.00000 0.00001 0.00001 0.00002 1.92065 A9 1.90048 0.00000 0.00000 0.00000 0.00000 1.90049 A10 1.92068 0.00000 0.00000 -0.00002 -0.00002 1.92066 A11 1.90054 -0.00001 -0.00001 -0.00001 -0.00003 1.90051 A12 1.90048 0.00000 0.00000 0.00003 0.00004 1.90052 A13 1.92067 0.00000 0.00000 -0.00003 -0.00003 1.92064 A14 1.92068 0.00000 0.00000 -0.00003 -0.00003 1.92065 A15 1.90049 0.00000 0.00000 0.00002 0.00002 1.90051 A16 1.92066 0.00000 0.00001 -0.00002 -0.00001 1.92065 A17 1.90048 0.00000 -0.00001 0.00005 0.00004 1.90051 A18 1.90049 0.00000 0.00000 0.00001 0.00001 1.90051 A19 1.91063 0.00000 0.00003 -0.00004 -0.00001 1.91062 A20 1.91062 0.00000 0.00004 -0.00005 -0.00001 1.91061 A21 1.91066 0.00000 -0.00005 0.00005 0.00000 1.91066 A22 1.91062 0.00000 0.00003 -0.00005 -0.00002 1.91060 A23 1.91063 0.00000 -0.00003 0.00005 0.00002 1.91065 A24 1.91064 0.00000 -0.00003 0.00004 0.00002 1.91066 A25 1.90053 0.00000 -0.00005 0.00007 0.00002 1.90055 A26 1.90051 0.00000 -0.00006 0.00009 0.00003 1.90054 A27 1.90054 0.00000 -0.00006 0.00006 0.00000 1.90054 A28 1.92063 0.00000 0.00006 -0.00006 -0.00001 1.92062 A29 1.92063 0.00000 0.00006 -0.00007 -0.00001 1.92062 A30 1.92063 0.00000 0.00006 -0.00009 -0.00003 1.92060 D1 -3.14113 0.00000 -0.00006 -0.00055 -0.00061 3.14144 D2 1.04769 0.00000 -0.00014 -0.00043 -0.00057 1.04711 D3 -1.04673 0.00000 -0.00011 -0.00048 -0.00059 -1.04732 D4 -1.04673 0.00000 -0.00007 -0.00052 -0.00060 -1.04733 D5 -3.14110 0.00000 -0.00016 -0.00040 -0.00056 3.14152 D6 1.04767 0.00000 -0.00012 -0.00046 -0.00058 1.04709 D7 1.04770 0.00000 -0.00008 -0.00055 -0.00063 1.04707 D8 -1.04667 0.00000 -0.00016 -0.00043 -0.00059 -1.04726 D9 -3.14109 0.00000 -0.00013 -0.00048 -0.00061 3.14149 D10 -3.14145 0.00000 -0.00008 0.00031 0.00023 -3.14122 D11 -1.04708 0.00000 0.00001 0.00019 0.00020 -1.04688 D12 1.04731 0.00000 -0.00002 0.00024 0.00022 1.04754 D13 -1.04704 0.00000 -0.00009 0.00029 0.00020 -1.04684 D14 1.04733 0.00000 0.00000 0.00017 0.00017 1.04750 D15 -3.14146 0.00000 -0.00003 0.00022 0.00019 -3.14127 D16 1.04739 0.00000 -0.00009 0.00028 0.00019 1.04758 D17 -3.14142 0.00000 0.00000 0.00015 0.00015 -3.14127 D18 -1.04703 0.00000 -0.00003 0.00021 0.00018 -1.04685 D19 1.04702 0.00000 0.00025 0.00008 0.00033 1.04735 D20 -1.04736 0.00000 0.00017 0.00020 0.00036 -1.04699 D21 3.14144 0.00000 0.00020 0.00014 0.00034 -3.14140 D22 3.14141 0.00000 0.00024 0.00009 0.00033 -3.14144 D23 1.04704 0.00000 0.00016 0.00020 0.00036 1.04739 D24 -1.04735 0.00000 0.00019 0.00014 0.00034 -1.04701 D25 -1.04739 0.00000 0.00025 0.00010 0.00035 -1.04704 D26 3.14142 0.00000 0.00017 0.00022 0.00038 -3.14139 D27 1.04703 0.00000 0.00020 0.00016 0.00036 1.04739 D28 -3.14138 0.00000 -0.00003 -0.00030 -0.00033 3.14148 D29 -1.04699 0.00000 -0.00003 -0.00028 -0.00031 -1.04730 D30 1.04741 0.00000 -0.00003 -0.00029 -0.00033 1.04708 D31 -1.04698 0.00000 -0.00004 -0.00029 -0.00033 -1.04730 D32 1.04741 0.00000 -0.00003 -0.00027 -0.00031 1.04711 D33 -3.14137 0.00000 -0.00004 -0.00029 -0.00033 3.14148 D34 1.04741 0.00000 -0.00004 -0.00029 -0.00033 1.04708 D35 -3.14139 0.00000 -0.00003 -0.00027 -0.00031 3.14149 D36 -1.04699 0.00000 -0.00004 -0.00029 -0.00033 -1.04732 Item Value Threshold Converged? Maximum Force 0.000027 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.001128 0.000060 NO RMS Displacement 0.000279 0.000040 NO Predicted change in Energy=-1.412034D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126174 -0.219559 0.011196 2 1 0 -2.489593 0.808231 0.016759 3 1 0 -2.489486 -0.739574 -0.875397 4 1 0 -2.458120 -0.738121 0.910841 5 6 0 -0.099520 -1.622083 -0.023057 6 6 0 -0.099689 0.513549 1.207614 7 1 0 0.990259 -1.599927 -0.041820 8 1 0 -0.447500 -2.129762 0.876735 9 1 0 -0.478229 -2.131226 -0.909517 10 1 0 -0.447234 -0.010733 2.098004 11 1 0 0.990081 0.519278 1.178869 12 1 0 -0.478965 1.535603 1.203885 13 7 0 -0.617063 -0.204179 -0.015309 14 6 0 -0.142886 0.511312 -1.256882 15 1 0 0.947217 0.517021 -1.266417 16 1 0 -0.521457 -0.014493 -2.133619 17 1 0 -0.521755 1.533408 -1.241706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090164 1.786517 0.000000 4 H 1.090163 1.786498 1.786513 0.000000 5 C 2.464868 3.408880 2.686492 2.686363 0.000000 6 C 2.464854 2.686375 3.408868 2.686437 2.464848 7 H 3.408868 4.232260 3.680174 3.679889 1.090166 8 H 2.686258 3.679879 3.028580 2.445490 1.090162 9 H 2.686616 3.680215 2.446020 3.028929 1.090165 10 H 2.686488 3.028781 3.680097 2.445835 2.686309 11 H 3.408869 3.679963 4.232269 3.680078 2.686500 12 H 2.686335 2.445601 3.679951 3.028654 3.408863 13 N 1.509423 2.128937 2.128936 2.128929 1.509424 14 C 2.464878 2.686514 2.686406 3.408872 2.464869 15 H 3.408897 3.680083 3.680062 4.232275 2.686516 16 H 2.686522 3.028954 2.445814 3.680086 2.686419 17 H 2.686413 2.445814 3.028630 3.680055 3.408887 6 7 8 9 10 6 C 0.000000 7 H 2.686234 0.000000 8 H 2.686549 1.786510 0.000000 9 H 3.408867 1.786515 1.786517 0.000000 10 H 1.090163 3.028328 2.445768 3.680032 0.000000 11 H 1.090165 2.445631 3.029081 3.680009 1.786504 12 H 1.090164 3.679938 3.680070 4.232269 1.786508 13 N 1.509421 2.128919 2.128935 2.128942 2.128934 14 C 2.464876 2.686582 3.408868 2.686284 3.408874 15 H 2.686420 2.446008 3.680190 3.028611 3.679993 16 H 3.408893 3.028945 3.679955 2.445578 4.232276 17 H 2.686525 3.680177 4.232272 3.679917 3.680162 11 12 13 14 15 11 H 0.000000 12 H 1.786516 0.000000 13 N 2.128935 2.128931 0.000000 14 C 2.686366 2.686540 1.509395 0.000000 15 H 2.445663 3.028844 2.128937 1.090160 0.000000 16 H 3.679978 3.680154 2.128933 1.090162 1.786491 17 H 3.028745 2.445966 2.128930 1.090162 1.786486 16 17 16 H 0.000000 17 H 1.786479 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 0.560773 -1.301113 -0.520561 2 1 0 0.376256 -2.084378 0.214901 3 1 0 0.066787 -1.547382 -1.460661 4 1 0 1.632708 -1.184330 -0.681101 5 6 0 0.248753 1.094626 -1.009082 6 6 0 0.675488 0.353612 1.302686 7 1 0 -0.159300 2.029236 -0.623779 8 1 0 1.323113 1.192528 -1.165987 9 1 0 -0.243044 0.830033 -1.945344 10 1 0 1.746524 0.457684 1.128028 11 1 0 0.263701 1.293816 1.669982 12 1 0 0.490134 -0.442588 2.023912 13 7 0 -0.000025 -0.000007 0.000002 14 6 0 -1.484992 -0.147120 0.226950 15 1 0 -1.879926 0.797001 0.602599 16 1 0 -1.963100 -0.402173 -0.718996 17 1 0 -1.653806 -0.939425 0.956475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175154 4.6174696 4.6174272 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0907858883 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43854385. SCF Done: E(RB3LYP) = -214.181271757 A.U. after 11 cycles Convg = 0.8000D-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 0.000007063 0.000002105 0.000001775 2 1 -0.000000243 0.000001116 -0.000003022 3 1 -0.000005273 -0.000002236 -0.000002295 4 1 0.000001564 0.000000464 0.000001048 5 6 0.000007060 0.000002782 -0.000002483 6 6 -0.000003615 0.000002637 -0.000005304 7 1 0.000000304 -0.000000497 -0.000005879 8 1 0.000000627 0.000000140 -0.000002167 9 1 -0.000001289 0.000000476 0.000004557 10 1 0.000000055 -0.000001843 0.000003243 11 1 0.000003662 0.000001668 0.000004075 12 1 0.000001959 0.000002997 0.000001604 13 7 -0.000012395 -0.000011856 0.000005018 14 6 0.000002798 0.000010129 -0.000013808 15 1 0.000002460 -0.000004383 0.000003474 16 1 -0.000001833 -0.000004551 0.000001508 17 1 -0.000002905 0.000000852 0.000008656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013808 RMS 0.000004675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009696 RMS 0.000002873 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 1.13D-06 DEPred=-1.41D-08 R=-8.00D+01 Trust test=-8.00D+01 RLast= 2.36D-03 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 1 1 0 Eigenvalues --- 0.00221 0.00230 0.00243 0.00513 0.04705 Eigenvalues --- 0.04734 0.05097 0.05794 0.05821 0.05822 Eigenvalues --- 0.05823 0.05823 0.05829 0.05866 0.06019 Eigenvalues --- 0.11892 0.13226 0.14427 0.14595 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16437 0.16742 0.17880 0.28179 Eigenvalues --- 0.30823 0.31410 0.31592 0.31907 0.31920 Eigenvalues --- 0.31926 0.31927 0.31930 0.32071 0.32276 Eigenvalues --- 0.33106 0.33922 0.37236 0.37260 0.37450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.95962002D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.57236 0.33469 0.09773 -0.01367 0.00889 Iteration 1 RMS(Cart)= 0.00014983 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R2 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R3 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06011 R4 2.85240 0.00000 0.00000 -0.00001 -0.00002 2.85238 R5 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06012 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R7 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R8 2.85240 0.00000 0.00001 -0.00003 -0.00002 2.85238 R9 2.06011 0.00000 -0.00001 0.00002 0.00001 2.06012 R10 2.06011 0.00000 -0.00001 0.00001 0.00001 2.06012 R11 2.06011 0.00000 -0.00001 0.00001 0.00001 2.06012 R12 2.85239 0.00001 0.00000 0.00000 0.00000 2.85239 R13 2.85234 0.00000 0.00005 -0.00002 0.00003 2.85237 R14 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R15 2.06011 0.00000 -0.00001 0.00001 0.00001 2.06011 R16 2.06011 0.00000 -0.00001 0.00001 0.00001 2.06011 A1 1.92066 0.00000 0.00000 -0.00001 -0.00002 1.92064 A2 1.92063 0.00000 0.00001 -0.00001 -0.00001 1.92062 A3 1.90052 0.00000 -0.00001 0.00003 0.00001 1.90053 A4 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A5 1.90051 0.00001 0.00002 -0.00001 0.00001 1.90053 A6 1.90050 0.00000 -0.00001 0.00002 0.00000 1.90051 A7 1.92065 0.00000 -0.00001 0.00002 0.00001 1.92066 A8 1.92065 0.00000 -0.00002 0.00001 0.00000 1.92065 A9 1.90049 0.00000 0.00002 -0.00001 0.00001 1.90050 A10 1.92066 0.00000 0.00000 -0.00001 -0.00002 1.92064 A11 1.90051 0.00000 0.00001 -0.00001 0.00000 1.90051 A12 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A13 1.92064 0.00000 0.00000 -0.00002 -0.00002 1.92062 A14 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92063 A15 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A16 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A17 1.90051 0.00001 0.00000 0.00003 0.00003 1.90054 A18 1.90051 0.00000 0.00001 0.00000 0.00001 1.90052 A19 1.91062 0.00000 0.00002 0.00000 0.00003 1.91065 A20 1.91061 0.00000 0.00003 -0.00003 0.00000 1.91060 A21 1.91066 0.00000 -0.00003 0.00002 -0.00001 1.91065 A22 1.91060 0.00000 0.00003 -0.00001 0.00001 1.91061 A23 1.91065 0.00000 -0.00003 0.00001 -0.00001 1.91064 A24 1.91066 0.00000 -0.00002 0.00001 -0.00001 1.91065 A25 1.90055 -0.00001 -0.00003 0.00000 -0.00003 1.90052 A26 1.90054 0.00000 -0.00004 0.00003 -0.00002 1.90053 A27 1.90054 -0.00001 -0.00003 -0.00001 -0.00004 1.90050 A28 1.92062 0.00000 0.00003 -0.00001 0.00002 1.92064 A29 1.92062 0.00001 0.00003 0.00000 0.00003 1.92065 A30 1.92060 0.00001 0.00004 -0.00001 0.00004 1.92064 D1 3.14144 0.00000 0.00024 -0.00009 0.00015 -3.14159 D2 1.04711 0.00000 0.00018 -0.00005 0.00012 1.04724 D3 -1.04732 0.00000 0.00021 -0.00006 0.00015 -1.04717 D4 -1.04733 0.00000 0.00024 -0.00009 0.00015 -1.04718 D5 3.14152 0.00000 0.00018 -0.00006 0.00012 -3.14154 D6 1.04709 0.00000 0.00021 -0.00006 0.00014 1.04724 D7 1.04707 0.00000 0.00025 -0.00010 0.00015 1.04722 D8 -1.04726 0.00000 0.00018 -0.00006 0.00012 -1.04714 D9 3.14149 0.00000 0.00021 -0.00007 0.00014 -3.14155 D10 -3.14122 0.00000 -0.00013 -0.00026 -0.00039 3.14158 D11 -1.04688 0.00000 -0.00007 -0.00031 -0.00038 -1.04726 D12 1.04754 0.00000 -0.00010 -0.00029 -0.00039 1.04715 D13 -1.04684 0.00000 -0.00013 -0.00025 -0.00038 -1.04721 D14 1.04750 0.00000 -0.00006 -0.00030 -0.00036 1.04714 D15 -3.14127 0.00000 -0.00009 -0.00028 -0.00038 3.14154 D16 1.04758 0.00000 -0.00013 -0.00027 -0.00040 1.04718 D17 -3.14127 0.00000 -0.00006 -0.00032 -0.00038 3.14154 D18 -1.04685 0.00000 -0.00009 -0.00030 -0.00040 -1.04725 D19 1.04735 0.00000 -0.00005 0.00003 -0.00001 1.04734 D20 -1.04699 0.00000 -0.00011 0.00006 -0.00005 -1.04704 D21 -3.14140 0.00000 -0.00008 0.00005 -0.00003 -3.14143 D22 -3.14144 0.00000 -0.00005 0.00003 -0.00002 -3.14146 D23 1.04739 0.00000 -0.00011 0.00006 -0.00005 1.04734 D24 -1.04701 0.00000 -0.00008 0.00005 -0.00004 -1.04705 D25 -1.04704 0.00000 -0.00005 0.00004 -0.00001 -1.04705 D26 -3.14139 0.00000 -0.00011 0.00007 -0.00004 -3.14143 D27 1.04739 0.00000 -0.00008 0.00005 -0.00003 1.04736 D28 3.14148 0.00000 0.00013 -0.00006 0.00007 3.14155 D29 -1.04730 0.00000 0.00012 -0.00005 0.00007 -1.04723 D30 1.04708 0.00000 0.00013 -0.00005 0.00008 1.04716 D31 -1.04730 0.00000 0.00012 -0.00003 0.00009 -1.04721 D32 1.04711 0.00000 0.00012 -0.00003 0.00009 1.04719 D33 3.14148 0.00000 0.00012 -0.00003 0.00010 3.14158 D34 1.04708 0.00000 0.00012 -0.00004 0.00009 1.04717 D35 3.14149 0.00000 0.00012 -0.00003 0.00008 3.14157 D36 -1.04732 0.00000 0.00012 -0.00003 0.00009 -1.04722 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000745 0.000060 NO RMS Displacement 0.000150 0.000040 NO Predicted change in Energy=-5.121848D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126170 -0.219563 0.011152 2 1 0 -2.489599 0.808225 0.016577 3 1 0 -2.489471 -0.739683 -0.875388 4 1 0 -2.458151 -0.738015 0.910849 5 6 0 -0.099501 -1.622076 -0.023079 6 6 0 -0.099732 0.513532 1.207635 7 1 0 0.990272 -1.599909 -0.042214 8 1 0 -0.447180 -2.129667 0.876877 9 1 0 -0.478503 -2.131321 -0.909349 10 1 0 -0.447321 -0.010746 2.098017 11 1 0 0.990044 0.519255 1.178963 12 1 0 -0.478991 1.535595 1.203903 13 7 0 -0.617066 -0.204193 -0.015307 14 6 0 -0.142853 0.511332 -1.256865 15 1 0 0.947254 0.516958 -1.266381 16 1 0 -0.521471 -0.014425 -2.133613 17 1 0 -0.521675 1.533448 -1.241595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090168 1.786512 0.000000 4 H 1.090164 1.786496 1.786512 0.000000 5 C 2.464873 3.408886 2.686448 2.686450 0.000000 6 C 2.464843 2.686434 3.408869 2.686372 2.464848 7 H 3.408873 4.232265 3.680052 3.680056 1.090166 8 H 2.686445 3.680054 3.028769 2.445783 1.090160 9 H 2.686438 3.680052 2.445772 3.028767 1.090160 10 H 2.686474 3.028862 3.680064 2.445757 2.686338 11 H 3.408874 3.680022 4.232294 3.680036 2.686505 12 H 2.686342 2.445681 3.679996 3.028574 3.408868 13 N 1.509414 2.128940 2.128942 2.128926 1.509413 14 C 2.464877 2.686451 2.686481 3.408879 2.464861 15 H 3.408884 3.680052 3.680096 4.232266 2.686440 16 H 2.686477 3.028796 2.445845 3.680090 2.686439 17 H 2.686415 2.445746 3.028771 3.680013 3.408862 6 7 8 9 10 6 C 0.000000 7 H 2.686422 0.000000 8 H 2.686377 1.786515 0.000000 9 H 3.408862 1.786511 1.786501 0.000000 10 H 1.090168 3.028647 2.445610 3.679955 0.000000 11 H 1.090168 2.445840 3.028804 3.680113 1.786498 12 H 1.090166 3.680071 3.679959 4.232270 1.786508 13 N 1.509420 2.128916 2.128921 2.128929 2.128937 14 C 2.464878 2.686390 3.408863 2.686456 3.408885 15 H 2.686437 2.445723 3.680030 3.028801 3.680011 16 H 3.408891 3.028709 3.680057 2.445796 4.232282 17 H 2.686446 3.680004 4.232243 3.680052 3.680091 11 12 13 14 15 11 H 0.000000 12 H 1.786513 0.000000 13 N 2.128957 2.128942 0.000000 14 C 2.686406 2.686537 1.509410 0.000000 15 H 2.445720 3.028877 2.128930 1.090164 0.000000 16 H 3.680035 3.680133 2.128937 1.090165 1.786509 17 H 3.028694 2.445871 2.128914 1.090165 1.786511 16 17 16 H 0.000000 17 H 1.786507 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 0.894201 -0.997647 -0.695297 2 1 0 1.189608 -1.765452 0.020014 3 1 0 0.344439 -1.448526 -1.521696 4 1 0 1.775908 -0.478845 -1.071986 5 6 0 -0.417155 1.070004 -0.979490 6 6 0 0.749009 0.632762 1.147564 7 1 0 -1.062052 1.784760 -0.467930 8 1 0 0.474705 1.572789 -1.353981 9 1 0 -0.956753 0.603104 -1.803678 10 1 0 1.631740 1.139045 0.756504 11 1 0 0.095084 1.350853 1.642732 12 1 0 1.045704 -0.147679 1.848526 13 7 0 -0.000014 -0.000010 -0.000005 14 6 0 -1.226057 -0.705113 0.527220 15 1 0 -1.864639 0.023434 1.027110 16 1 0 -1.759446 -1.158255 -0.308614 17 1 0 -0.914192 -1.475187 1.233043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175242 4.6174789 4.6174256 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0908376811 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43854385. SCF Done: E(RB3LYP) = -214.181273804 A.U. after 10 cycles Convg = 0.3927D-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 -0.000007311 -0.000012434 -0.000007109 2 1 -0.000001133 0.000004330 -0.000000434 3 1 0.000003867 0.000001203 0.000003326 4 1 0.000001756 -0.000001789 0.000000096 5 6 0.000005503 -0.000003733 0.000001593 6 6 0.000003286 0.000013237 0.000012323 7 1 -0.000000252 -0.000002825 0.000003057 8 1 0.000000461 0.000001635 0.000003726 9 1 -0.000001117 0.000004164 -0.000010611 10 1 -0.000003878 -0.000001921 -0.000002375 11 1 -0.000002744 -0.000005726 -0.000003894 12 1 0.000001655 -0.000002037 -0.000002398 13 7 0.000002592 0.000003543 0.000000013 14 6 -0.000002696 0.000006376 -0.000003817 15 1 -0.000001840 -0.000000562 -0.000002304 16 1 0.000001501 -0.000001309 0.000004564 17 1 0.000000350 -0.000002152 0.000004245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013237 RMS 0.000004630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010023 RMS 0.000003091 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.05D-06 DEPred=-5.12D-09 R= 4.00D+02 SS= 1.41D+00 RLast= 1.26D-03 DXNew= 2.1213D-01 3.7776D-03 Trust test= 4.00D+02 RLast= 1.26D-03 DXMaxT set to 1.26D-01 ITU= 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00192 0.00231 0.00410 0.00580 0.04719 Eigenvalues --- 0.04978 0.05074 0.05690 0.05822 0.05823 Eigenvalues --- 0.05823 0.05828 0.05859 0.05949 0.06029 Eigenvalues --- 0.12367 0.13144 0.14453 0.14624 0.15907 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16616 0.17663 0.22327 0.28565 Eigenvalues --- 0.29982 0.31326 0.31551 0.31908 0.31912 Eigenvalues --- 0.31923 0.31926 0.31949 0.32091 0.32368 Eigenvalues --- 0.33805 0.35030 0.37237 0.37259 0.38966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.66198760D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.42494 0.27319 0.25894 0.02924 0.01369 Iteration 1 RMS(Cart)= 0.00010044 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R2 2.06012 -0.00001 0.00000 0.00000 0.00000 2.06012 R3 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R4 2.85238 0.00000 0.00002 -0.00002 0.00000 2.85238 R5 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R6 2.06010 0.00000 0.00001 -0.00001 0.00000 2.06010 R7 2.06010 0.00001 0.00001 0.00000 0.00000 2.06011 R8 2.85238 0.00000 0.00003 -0.00005 -0.00001 2.85236 R9 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.85239 0.00000 0.00001 -0.00001 0.00000 2.85240 R13 2.85237 0.00000 0.00001 -0.00002 0.00000 2.85237 R14 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06011 R15 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06012 R16 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06011 A1 1.92064 0.00000 0.00002 -0.00002 0.00000 1.92064 A2 1.92062 0.00000 0.00002 -0.00003 0.00000 1.92062 A3 1.90053 0.00000 -0.00003 0.00005 0.00002 1.90055 A4 1.92064 0.00000 0.00002 -0.00002 0.00000 1.92064 A5 1.90053 0.00000 -0.00001 0.00000 -0.00001 1.90052 A6 1.90051 0.00000 -0.00002 0.00002 0.00000 1.90051 A7 1.92066 0.00000 0.00000 0.00000 0.00000 1.92065 A8 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A9 1.90050 0.00001 -0.00001 0.00002 0.00002 1.90051 A10 1.92064 0.00001 0.00002 0.00000 0.00001 1.92066 A11 1.90051 0.00000 0.00000 -0.00002 -0.00002 1.90049 A12 1.90052 -0.00001 -0.00001 -0.00001 -0.00002 1.90050 A13 1.92062 0.00001 0.00002 -0.00002 0.00000 1.92062 A14 1.92063 0.00000 0.00002 -0.00001 0.00001 1.92064 A15 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A16 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A17 1.90054 -0.00001 -0.00003 0.00002 -0.00001 1.90053 A18 1.90052 0.00000 -0.00001 0.00002 0.00001 1.90053 A19 1.91065 0.00000 -0.00001 0.00000 -0.00001 1.91064 A20 1.91060 0.00000 0.00001 0.00000 0.00001 1.91062 A21 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91064 A22 1.91061 0.00000 0.00000 0.00001 0.00001 1.91062 A23 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 A24 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A25 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A26 1.90053 -0.00001 -0.00001 0.00000 -0.00002 1.90051 A27 1.90050 0.00000 0.00001 -0.00003 -0.00002 1.90047 A28 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A29 1.92065 0.00000 0.00000 0.00002 0.00002 1.92066 A30 1.92064 0.00000 0.00000 0.00002 0.00002 1.92066 D1 -3.14159 0.00000 0.00008 -0.00008 0.00000 3.14159 D2 1.04724 0.00000 0.00008 -0.00009 -0.00002 1.04722 D3 -1.04717 0.00000 0.00007 -0.00009 -0.00002 -1.04719 D4 -1.04718 0.00000 0.00008 -0.00008 0.00000 -1.04718 D5 -3.14154 0.00000 0.00007 -0.00009 -0.00002 -3.14156 D6 1.04724 0.00000 0.00007 -0.00009 -0.00002 1.04722 D7 1.04722 0.00000 0.00008 -0.00009 -0.00001 1.04721 D8 -1.04714 0.00000 0.00008 -0.00010 -0.00002 -1.04717 D9 -3.14155 0.00000 0.00008 -0.00010 -0.00003 -3.14158 D10 3.14158 0.00000 0.00015 -0.00008 0.00007 -3.14154 D11 -1.04726 0.00000 0.00015 -0.00007 0.00008 -1.04717 D12 1.04715 0.00000 0.00015 -0.00006 0.00009 1.04724 D13 -1.04721 0.00000 0.00014 -0.00008 0.00007 -1.04715 D14 1.04714 0.00000 0.00015 -0.00007 0.00008 1.04722 D15 3.14154 0.00000 0.00015 -0.00006 0.00009 -3.14155 D16 1.04718 0.00000 0.00016 -0.00010 0.00006 1.04724 D17 3.14154 0.00000 0.00017 -0.00009 0.00007 -3.14158 D18 -1.04725 0.00000 0.00017 -0.00008 0.00008 -1.04717 D19 1.04734 0.00000 -0.00006 -0.00019 -0.00025 1.04709 D20 -1.04704 0.00000 -0.00006 -0.00019 -0.00025 -1.04729 D21 -3.14143 0.00000 -0.00006 -0.00019 -0.00025 3.14150 D22 -3.14146 0.00000 -0.00006 -0.00020 -0.00026 3.14146 D23 1.04734 0.00000 -0.00006 -0.00021 -0.00026 1.04708 D24 -1.04705 0.00000 -0.00006 -0.00021 -0.00027 -1.04732 D25 -1.04705 0.00000 -0.00007 -0.00019 -0.00026 -1.04730 D26 -3.14143 0.00000 -0.00007 -0.00019 -0.00026 3.14150 D27 1.04736 0.00000 -0.00007 -0.00019 -0.00026 1.04710 D28 3.14155 0.00000 0.00005 0.00004 0.00009 -3.14155 D29 -1.04723 0.00000 0.00005 0.00003 0.00008 -1.04715 D30 1.04716 0.00000 0.00005 0.00004 0.00008 1.04724 D31 -1.04721 0.00000 0.00004 0.00003 0.00007 -1.04715 D32 1.04719 0.00000 0.00004 0.00002 0.00006 1.04725 D33 3.14158 0.00000 0.00003 0.00003 0.00006 -3.14154 D34 1.04717 0.00000 0.00004 0.00004 0.00008 1.04725 D35 3.14157 0.00000 0.00004 0.00003 0.00007 -3.14154 D36 -1.04722 0.00000 0.00004 0.00004 0.00007 -1.04715 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000390 0.000060 NO RMS Displacement 0.000100 0.000040 NO Predicted change in Energy=-2.863349D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126161 -0.219598 0.011161 2 1 0 -2.489637 0.808177 0.016603 3 1 0 -2.489442 -0.739716 -0.875386 4 1 0 -2.458130 -0.738080 0.910847 5 6 0 -0.099475 -1.622057 -0.023088 6 6 0 -0.099723 0.513550 1.207635 7 1 0 0.990299 -1.599894 -0.042155 8 1 0 -0.447209 -2.129668 0.876835 9 1 0 -0.478433 -2.131263 -0.909403 10 1 0 -0.447507 -0.010594 2.098023 11 1 0 0.990057 0.519054 1.179075 12 1 0 -0.478784 1.535685 1.203777 13 7 0 -0.617059 -0.204189 -0.015300 14 6 0 -0.142884 0.511343 -1.256867 15 1 0 0.947225 0.516925 -1.266444 16 1 0 -0.521571 -0.014397 -2.133598 17 1 0 -0.521681 1.533468 -1.241536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090168 0.000000 3 H 1.090166 1.786510 0.000000 4 H 1.090166 1.786498 1.786509 0.000000 5 C 2.464857 3.408884 2.686426 2.686429 0.000000 6 C 2.464855 2.686457 3.408873 2.686400 2.464853 7 H 3.408868 4.232283 3.680051 3.680027 1.090166 8 H 2.686381 3.680007 3.028690 2.445706 1.090160 9 H 2.686430 3.680046 2.445755 3.028773 1.090162 10 H 2.686365 3.028695 3.679984 2.445654 2.686457 11 H 3.408877 3.680109 4.232284 3.679989 2.686379 12 H 2.686486 2.445850 3.680098 3.028799 3.408872 13 N 1.509413 2.128956 2.128934 2.128927 1.509405 14 C 2.464866 2.686464 2.686450 3.408872 2.464852 15 H 3.408878 3.680090 3.680049 4.232266 2.686404 16 H 2.686412 3.028742 2.445752 3.680030 2.686446 17 H 2.686419 2.445775 3.028781 3.680016 3.408843 6 7 8 9 10 6 C 0.000000 7 H 2.686405 0.000000 8 H 2.686407 1.786514 0.000000 9 H 3.408857 1.786517 1.786511 0.000000 10 H 1.090171 3.028783 2.445767 3.680055 0.000000 11 H 1.090167 2.445679 3.028665 3.679997 1.786500 12 H 1.090166 3.680002 3.680042 4.232261 1.786514 13 N 1.509423 2.128923 2.128902 2.128908 2.128934 14 C 2.464882 2.686438 3.408847 2.686390 3.408886 15 H 2.686481 2.445744 3.680020 3.028676 3.680108 16 H 3.408889 3.028809 3.680029 2.445738 4.232271 17 H 2.686395 3.680021 4.232211 3.680005 3.679984 11 12 13 14 15 11 H 0.000000 12 H 1.786517 0.000000 13 N 2.128950 2.128951 0.000000 14 C 2.686527 2.686425 1.509410 0.000000 15 H 2.445895 3.028757 2.128932 1.090165 0.000000 16 H 3.680134 3.680035 2.128926 1.090166 1.786511 17 H 3.028818 2.445690 2.128897 1.090166 1.786523 16 17 16 H 0.000000 17 H 1.786522 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 0.345987 -1.448303 -0.247041 2 1 0 0.536020 -1.934089 0.710228 3 1 0 -0.491973 -1.930416 -0.750879 4 1 0 1.236666 -1.496469 -0.873804 5 6 0 -0.265889 0.685690 -1.318118 6 6 0 1.152470 0.680655 0.697752 7 1 0 -0.514555 1.730105 -1.128845 8 1 0 0.629517 0.620922 -1.936586 9 1 0 -1.099141 0.187054 -1.813605 10 1 0 2.036900 0.615874 0.063671 11 1 0 0.892843 1.725137 0.871292 12 1 0 1.336205 0.178473 1.647760 13 7 0 -0.000012 0.000001 0.000003 14 6 0 -1.232572 0.081963 0.867410 15 1 0 -1.473820 1.131046 1.039704 16 1 0 -2.058296 -0.412052 0.354972 17 1 0 -1.030253 -0.415623 1.816060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175281 4.6174903 4.6174501 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0910686231 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43854385. SCF Done: E(RB3LYP) = -214.181273559 A.U. after 10 cycles Convg = 0.6321D-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 -0.000010895 0.000000058 -0.000000983 2 1 0.000007297 -0.000004427 0.000000123 3 1 0.000002473 0.000001889 0.000000790 4 1 0.000004714 -0.000001673 -0.000000661 5 6 0.000004964 -0.000007712 0.000008799 6 6 0.000002891 0.000004191 0.000008586 7 1 -0.000000937 0.000001059 -0.000003778 8 1 0.000001113 -0.000005269 0.000000505 9 1 0.000000094 -0.000001765 -0.000001501 10 1 0.000000272 0.000001709 -0.000003186 11 1 -0.000002427 -0.000000928 -0.000006024 12 1 -0.000000672 -0.000000775 -0.000001037 13 7 -0.000006201 0.000004542 0.000001282 14 6 -0.000000715 0.000005941 -0.000004300 15 1 -0.000001502 0.000005046 0.000001822 16 1 -0.000003335 -0.000001174 0.000001914 17 1 0.000002866 -0.000000711 -0.000002353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010895 RMS 0.000003899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014631 RMS 0.000003095 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 2.45D-07 DEPred=-2.86D-09 R=-8.55D+01 Trust test=-8.55D+01 RLast= 8.42D-04 DXMaxT set to 6.31D-02 ITU= -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00109 0.00231 0.00507 0.00655 0.04640 Eigenvalues --- 0.04780 0.05141 0.05698 0.05822 0.05823 Eigenvalues --- 0.05826 0.05840 0.05906 0.05937 0.06395 Eigenvalues --- 0.12056 0.14080 0.14465 0.14931 0.15877 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16611 0.17372 0.19697 0.22459 0.29456 Eigenvalues --- 0.30398 0.31395 0.31822 0.31863 0.31921 Eigenvalues --- 0.31922 0.31932 0.32045 0.32303 0.33707 Eigenvalues --- 0.34056 0.37200 0.37254 0.38098 0.49835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.22770071D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.52798 0.13673 0.10904 0.15550 0.07076 Iteration 1 RMS(Cart)= 0.00010398 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06012 -0.00001 0.00000 0.00000 -0.00001 2.06011 R2 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85238 0.00000 0.00002 -0.00003 -0.00001 2.85237 R5 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85236 0.00001 0.00003 -0.00002 0.00001 2.85237 R9 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.85240 0.00000 0.00001 -0.00001 0.00000 2.85240 R13 2.85237 0.00001 0.00001 0.00000 0.00001 2.85239 R14 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06012 R15 2.06012 0.00000 -0.00001 0.00001 0.00001 2.06012 R16 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06012 A1 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A2 1.92062 0.00001 0.00002 -0.00001 0.00001 1.92063 A3 1.90055 -0.00001 -0.00003 0.00002 -0.00001 1.90054 A4 1.92064 0.00000 0.00002 -0.00001 0.00001 1.92065 A5 1.90052 0.00000 -0.00001 0.00000 0.00000 1.90051 A6 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A7 1.92065 0.00000 0.00000 0.00000 0.00001 1.92066 A8 1.92066 0.00000 0.00000 0.00000 -0.00001 1.92065 A9 1.90051 0.00000 -0.00001 0.00002 0.00001 1.90052 A10 1.92066 0.00000 0.00001 -0.00001 -0.00001 1.92065 A11 1.90049 0.00001 0.00001 0.00001 0.00001 1.90051 A12 1.90050 0.00000 0.00000 -0.00002 -0.00002 1.90048 A13 1.92062 0.00000 0.00002 -0.00001 0.00001 1.92062 A14 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92065 A15 1.90050 0.00000 -0.00001 0.00000 0.00000 1.90050 A16 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A17 1.90053 -0.00001 -0.00002 -0.00001 -0.00003 1.90050 A18 1.90053 0.00000 -0.00001 0.00002 0.00001 1.90054 A19 1.91064 0.00000 0.00001 0.00000 0.00000 1.91064 A20 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A21 1.91064 0.00000 0.00000 -0.00001 -0.00002 1.91062 A22 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A23 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A24 1.91065 0.00000 -0.00001 -0.00001 -0.00002 1.91063 A25 1.90052 0.00000 -0.00001 0.00001 0.00000 1.90052 A26 1.90051 0.00000 -0.00001 -0.00001 -0.00002 1.90049 A27 1.90047 0.00001 0.00001 -0.00001 -0.00001 1.90046 A28 1.92064 0.00000 0.00001 0.00001 0.00002 1.92066 A29 1.92066 0.00000 0.00000 -0.00001 0.00000 1.92066 A30 1.92066 0.00000 0.00000 0.00002 0.00002 1.92068 D1 3.14159 0.00000 0.00007 -0.00023 -0.00017 3.14142 D2 1.04722 0.00000 0.00006 -0.00025 -0.00019 1.04703 D3 -1.04719 0.00000 0.00006 -0.00023 -0.00017 -1.04736 D4 -1.04718 0.00000 0.00006 -0.00024 -0.00018 -1.04736 D5 -3.14156 0.00000 0.00005 -0.00025 -0.00020 3.14143 D6 1.04722 0.00000 0.00006 -0.00023 -0.00017 1.04704 D7 1.04721 0.00000 0.00007 -0.00024 -0.00017 1.04704 D8 -1.04717 0.00000 0.00006 -0.00025 -0.00019 -1.04736 D9 -3.14158 0.00000 0.00006 -0.00023 -0.00017 3.14144 D10 -3.14154 0.00000 0.00003 -0.00020 -0.00017 3.14147 D11 -1.04717 0.00000 0.00004 -0.00019 -0.00014 -1.04732 D12 1.04724 0.00000 0.00003 -0.00018 -0.00015 1.04708 D13 -1.04715 0.00000 0.00003 -0.00017 -0.00014 -1.04729 D14 1.04722 0.00000 0.00004 -0.00016 -0.00012 1.04710 D15 -3.14155 0.00000 0.00003 -0.00016 -0.00013 3.14150 D16 1.04724 0.00000 0.00004 -0.00019 -0.00015 1.04709 D17 -3.14158 0.00000 0.00005 -0.00018 -0.00013 3.14148 D18 -1.04717 0.00000 0.00004 -0.00018 -0.00014 -1.04730 D19 1.04709 0.00000 0.00011 -0.00025 -0.00014 1.04696 D20 -1.04729 0.00000 0.00010 -0.00025 -0.00015 -1.04744 D21 3.14150 0.00000 0.00011 -0.00027 -0.00016 3.14134 D22 3.14146 0.00000 0.00012 -0.00026 -0.00014 3.14132 D23 1.04708 0.00000 0.00011 -0.00027 -0.00016 1.04692 D24 -1.04732 0.00000 0.00011 -0.00028 -0.00017 -1.04749 D25 -1.04730 0.00000 0.00011 -0.00025 -0.00015 -1.04745 D26 3.14150 0.00000 0.00010 -0.00026 -0.00016 3.14134 D27 1.04710 0.00000 0.00010 -0.00028 -0.00017 1.04693 D28 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D29 -1.04715 0.00000 0.00000 -0.00003 -0.00003 -1.04718 D30 1.04724 0.00000 0.00000 -0.00002 -0.00002 1.04721 D31 -1.04715 0.00000 0.00000 -0.00004 -0.00004 -1.04719 D32 1.04725 0.00000 0.00000 -0.00004 -0.00003 1.04722 D33 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D34 1.04725 0.00000 0.00000 -0.00003 -0.00003 1.04722 D35 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D36 -1.04715 0.00000 0.00000 -0.00001 -0.00002 -1.04717 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000323 0.000060 NO RMS Displacement 0.000104 0.000040 NO Predicted change in Energy=-1.604137D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126156 -0.219613 0.011147 2 1 0 -2.489626 0.808160 0.016755 3 1 0 -2.489418 -0.739575 -0.875497 4 1 0 -2.458131 -0.738251 0.910740 5 6 0 -0.099464 -1.622064 -0.023069 6 6 0 -0.099731 0.513572 1.207634 7 1 0 0.990305 -1.599903 -0.042292 8 1 0 -0.447079 -2.129647 0.876916 9 1 0 -0.478541 -2.131304 -0.909315 10 1 0 -0.447639 -0.010472 2.098033 11 1 0 0.990049 0.518932 1.179131 12 1 0 -0.478665 1.535754 1.203680 13 7 0 -0.617060 -0.204196 -0.015290 14 6 0 -0.142892 0.511348 -1.256862 15 1 0 0.947219 0.516977 -1.266415 16 1 0 -0.521557 -0.014432 -2.133581 17 1 0 -0.521729 1.533459 -1.241534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090163 1.786504 0.000000 4 H 1.090165 1.786502 1.786511 0.000000 5 C 2.464857 3.408878 2.686503 2.686342 0.000000 6 C 2.464862 2.686368 3.408873 2.686496 2.464868 7 H 3.408869 4.232278 3.680064 3.680004 1.090164 8 H 2.686464 3.680026 3.028927 2.445702 1.090161 9 H 2.686345 3.680017 2.445748 3.028527 1.090164 10 H 2.686309 3.028464 3.679991 2.445691 2.686546 11 H 3.408867 3.680069 4.232260 3.680012 2.686296 12 H 2.686573 2.445843 3.680112 3.029059 3.408888 13 N 1.509407 2.128943 2.128923 2.128918 1.509409 14 C 2.464851 2.686514 2.686343 3.408861 2.464869 15 H 3.408866 3.680111 3.679975 4.232259 2.686439 16 H 2.686391 3.028844 2.445626 3.679963 2.686430 17 H 2.686384 2.445806 3.028609 3.680028 3.408855 6 7 8 9 10 6 C 0.000000 7 H 2.686498 0.000000 8 H 2.686379 1.786518 0.000000 9 H 3.408862 1.786512 1.786509 0.000000 10 H 1.090171 3.029020 2.445819 3.680085 0.000000 11 H 1.090166 2.445677 3.028472 3.679961 1.786504 12 H 1.090166 3.680035 3.680073 4.232264 1.786517 13 N 1.509424 2.128931 2.128917 2.128900 2.128935 14 C 2.464875 2.686391 3.408871 2.686459 3.408884 15 H 2.686454 2.445713 3.680022 3.028813 3.680128 16 H 3.408877 3.028686 3.680052 2.445778 4.232262 17 H 2.686387 3.679998 4.232228 3.680045 3.679935 11 12 13 14 15 11 H 0.000000 12 H 1.786519 0.000000 13 N 2.128932 2.128958 0.000000 14 C 2.686573 2.686339 1.509417 0.000000 15 H 2.445922 3.028601 2.128937 1.090167 0.000000 16 H 3.680149 3.679977 2.128918 1.090169 1.786527 17 H 3.028920 2.445594 2.128898 1.090167 1.786523 16 17 16 H 0.000000 17 H 1.786537 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 -0.544169 -0.556961 -1.293049 2 1 0 -0.478197 -1.644749 -1.264320 3 1 0 -1.584240 -0.248403 -1.400283 4 1 0 0.048181 -0.168460 -2.121692 5 6 0 -0.084997 1.506796 -0.025931 6 6 0 1.440757 -0.419955 0.161888 7 1 0 0.309957 1.898800 0.911514 8 1 0 0.503969 1.879162 -0.864330 9 1 0 -1.128576 1.799460 -0.143180 10 1 0 2.017761 -0.032854 -0.678166 11 1 0 1.824075 -0.012774 1.097694 12 1 0 1.491190 -1.508808 0.179696 13 7 0 -0.000003 0.000005 0.000002 14 6 0 -0.811592 -0.529885 1.157102 15 1 0 -0.410906 -0.122092 2.085338 16 1 0 -1.849545 -0.221405 1.030761 17 1 0 -0.743643 -1.617888 1.166890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175082 4.6174868 4.6174624 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0910002145 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43854385. SCF Done: E(RB3LYP) = -214.181274703 A.U. after 11 cycles Convg = 0.3377D-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 -0.000013721 -0.000003344 0.000000244 2 1 0.000007914 0.000003194 0.000001802 3 1 0.000001505 -0.000001977 -0.000000121 4 1 0.000000484 -0.000000445 -0.000000706 5 6 0.000002097 -0.000003779 -0.000002067 6 6 -0.000001121 -0.000001646 0.000008775 7 1 -0.000001914 0.000002613 0.000000419 8 1 -0.000000381 -0.000001933 0.000001678 9 1 -0.000001565 -0.000000414 -0.000000150 10 1 0.000002042 0.000001754 -0.000003003 11 1 -0.000001220 0.000000368 -0.000005710 12 1 -0.000000656 -0.000002159 -0.000005780 13 7 0.000003652 0.000005748 0.000008876 14 6 0.000000879 0.000000528 -0.000004224 15 1 0.000000676 -0.000000093 0.000001364 16 1 0.000001225 -0.000000050 0.000000595 17 1 0.000000103 0.000001636 -0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013721 RMS 0.000003571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011996 RMS 0.000002662 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.14D-06 DEPred=-1.60D-09 R= 7.13D+02 SS= 1.41D+00 RLast= 8.42D-04 DXNew= 1.0607D-01 2.5261D-03 Trust test= 7.13D+02 RLast= 8.42D-04 DXMaxT set to 6.31D-02 ITU= 1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00124 0.00239 0.00519 0.00650 0.04234 Eigenvalues --- 0.04811 0.05130 0.05720 0.05822 0.05826 Eigenvalues --- 0.05839 0.05892 0.05921 0.06225 0.06491 Eigenvalues --- 0.10880 0.14242 0.14789 0.14840 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16266 Eigenvalues --- 0.17350 0.19022 0.19636 0.23835 0.29521 Eigenvalues --- 0.30921 0.31652 0.31850 0.31912 0.31922 Eigenvalues --- 0.31925 0.32029 0.32176 0.33511 0.33795 Eigenvalues --- 0.36917 0.37238 0.37491 0.38345 0.50279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.01029980D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86019 -0.29831 0.20611 0.11552 0.11649 Iteration 1 RMS(Cart)= 0.00004692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85237 0.00000 0.00001 0.00000 0.00001 2.85237 R5 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85237 0.00000 0.00002 -0.00002 0.00000 2.85237 R9 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06012 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R12 2.85240 -0.00001 0.00000 -0.00001 -0.00001 2.85239 R13 2.85239 0.00001 -0.00001 0.00004 0.00003 2.85241 R14 2.06012 0.00000 0.00000 0.00001 0.00000 2.06012 R15 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 R16 2.06012 0.00000 0.00000 0.00001 0.00001 2.06012 A1 1.92064 0.00001 0.00001 0.00001 0.00002 1.92066 A2 1.92063 0.00000 0.00001 0.00000 0.00001 1.92064 A3 1.90054 -0.00001 -0.00002 -0.00002 -0.00004 1.90050 A4 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A5 1.90051 0.00000 0.00000 0.00000 0.00000 1.90052 A6 1.90051 0.00000 -0.00001 0.00001 0.00001 1.90051 A7 1.92066 0.00000 0.00000 0.00000 0.00000 1.92067 A8 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A9 1.90052 0.00000 -0.00001 0.00001 0.00000 1.90052 A10 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A11 1.90051 0.00000 0.00001 -0.00001 0.00000 1.90051 A12 1.90048 0.00000 0.00001 -0.00002 -0.00001 1.90047 A13 1.92062 0.00000 0.00001 0.00001 0.00002 1.92064 A14 1.92065 0.00000 0.00000 0.00002 0.00002 1.92067 A15 1.90050 0.00000 0.00000 0.00001 0.00002 1.90052 A16 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.90050 -0.00001 0.00000 -0.00003 -0.00003 1.90047 A18 1.90054 -0.00001 -0.00001 -0.00002 -0.00003 1.90051 A19 1.91064 0.00000 0.00000 0.00001 0.00001 1.91064 A20 1.91063 0.00000 0.00000 0.00002 0.00001 1.91064 A21 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91062 A22 1.91063 0.00000 -0.00001 0.00003 0.00002 1.91066 A23 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91062 A24 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 A25 1.90052 0.00000 0.00000 -0.00003 -0.00002 1.90050 A26 1.90049 0.00000 0.00001 -0.00002 -0.00001 1.90048 A27 1.90046 0.00000 0.00002 -0.00003 -0.00001 1.90045 A28 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92067 A29 1.92066 0.00000 -0.00001 0.00003 0.00001 1.92067 A30 1.92068 0.00000 -0.00002 0.00004 0.00002 1.92070 D1 3.14142 0.00000 0.00006 -0.00011 -0.00004 3.14138 D2 1.04703 0.00000 0.00007 -0.00016 -0.00009 1.04694 D3 -1.04736 0.00000 0.00007 -0.00013 -0.00006 -1.04742 D4 -1.04736 0.00000 0.00006 -0.00010 -0.00004 -1.04740 D5 3.14143 0.00000 0.00007 -0.00016 -0.00008 3.14135 D6 1.04704 0.00000 0.00007 -0.00013 -0.00006 1.04698 D7 1.04704 0.00000 0.00007 -0.00010 -0.00004 1.04700 D8 -1.04736 0.00000 0.00008 -0.00016 -0.00008 -1.04744 D9 3.14144 0.00000 0.00007 -0.00013 -0.00005 3.14138 D10 3.14147 0.00000 0.00006 -0.00012 -0.00006 3.14142 D11 -1.04732 0.00000 0.00005 -0.00007 -0.00002 -1.04734 D12 1.04708 0.00000 0.00005 -0.00009 -0.00005 1.04704 D13 -1.04729 0.00000 0.00006 -0.00011 -0.00006 -1.04735 D14 1.04710 0.00000 0.00005 -0.00006 -0.00002 1.04708 D15 3.14150 0.00000 0.00004 -0.00009 -0.00005 3.14146 D16 1.04709 0.00000 0.00007 -0.00012 -0.00006 1.04703 D17 3.14148 0.00000 0.00006 -0.00008 -0.00002 3.14146 D18 -1.04730 0.00000 0.00005 -0.00010 -0.00005 -1.04735 D19 1.04696 0.00000 0.00009 -0.00010 -0.00001 1.04695 D20 -1.04744 0.00000 0.00010 -0.00014 -0.00004 -1.04748 D21 3.14134 0.00000 0.00010 -0.00012 -0.00002 3.14132 D22 3.14132 0.00000 0.00010 -0.00010 0.00000 3.14132 D23 1.04692 0.00000 0.00011 -0.00014 -0.00003 1.04689 D24 -1.04749 0.00000 0.00011 -0.00012 -0.00001 -1.04750 D25 -1.04745 0.00000 0.00009 -0.00012 -0.00003 -1.04748 D26 3.14134 0.00000 0.00010 -0.00016 -0.00006 3.14127 D27 1.04693 0.00000 0.00010 -0.00014 -0.00004 1.04689 D28 -3.14159 0.00000 -0.00001 -0.00005 -0.00006 3.14154 D29 -1.04718 0.00000 -0.00001 -0.00007 -0.00008 -1.04726 D30 1.04721 0.00000 -0.00001 -0.00005 -0.00006 1.04715 D31 -1.04719 0.00000 -0.00001 -0.00006 -0.00007 -1.04725 D32 1.04722 0.00000 -0.00001 -0.00008 -0.00008 1.04714 D33 -3.14157 0.00000 -0.00001 -0.00006 -0.00007 3.14155 D34 1.04722 0.00000 -0.00001 -0.00005 -0.00006 1.04715 D35 -3.14157 0.00000 -0.00001 -0.00007 -0.00008 3.14154 D36 -1.04717 0.00000 -0.00001 -0.00005 -0.00006 -1.04723 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000142 0.000060 NO RMS Displacement 0.000047 0.000040 NO Predicted change in Energy=-9.881375D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126169 -0.219621 0.011151 2 1 0 -2.489592 0.808172 0.016823 3 1 0 -2.489425 -0.739525 -0.875528 4 1 0 -2.458161 -0.738308 0.910709 5 6 0 -0.099467 -1.622071 -0.023075 6 6 0 -0.099732 0.513581 1.207633 7 1 0 0.990298 -1.599900 -0.042345 8 1 0 -0.447041 -2.129660 0.876925 9 1 0 -0.478588 -2.131299 -0.909310 10 1 0 -0.447643 -0.010423 2.098052 11 1 0 0.990045 0.518916 1.179098 12 1 0 -0.478646 1.535767 1.203614 13 7 0 -0.617068 -0.204207 -0.015270 14 6 0 -0.142886 0.511347 -1.256849 15 1 0 0.947227 0.517021 -1.266340 16 1 0 -0.521485 -0.014484 -2.133566 17 1 0 -0.521782 1.533440 -1.241541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090168 0.000000 3 H 1.090163 1.786520 0.000000 4 H 1.090165 1.786510 1.786511 0.000000 5 C 2.464865 3.408866 2.686533 2.686340 0.000000 6 C 2.464873 2.686307 3.408880 2.686554 2.464884 7 H 3.408871 4.232251 3.680069 3.680017 1.090162 8 H 2.686500 3.680034 3.029009 2.445732 1.090162 9 H 2.686314 3.679993 2.445739 3.028465 1.090165 10 H 2.686330 3.028394 3.680033 2.445768 2.686599 11 H 3.408860 3.680004 4.232242 3.680050 2.686276 12 H 2.686575 2.445766 3.680083 3.029139 3.408883 13 N 1.509411 2.128916 2.128926 2.128925 1.509407 14 C 2.464862 2.686517 2.686322 3.408877 2.464864 15 H 3.408869 3.680082 3.679975 4.232264 2.686446 16 H 2.686429 3.028924 2.445635 3.679979 2.686375 17 H 2.686357 2.445765 3.028523 3.680024 3.408850 6 7 8 9 10 6 C 0.000000 7 H 2.686524 0.000000 8 H 2.686395 1.786519 0.000000 9 H 3.408867 1.786517 1.786514 0.000000 10 H 1.090169 3.029094 2.445878 3.680122 0.000000 11 H 1.090164 2.445670 3.028446 3.679942 1.786511 12 H 1.090163 3.680029 3.680093 4.232236 1.786528 13 N 1.509420 2.128924 2.128918 2.128889 2.128940 14 C 2.464861 2.686352 3.408874 2.686458 3.408882 15 H 2.686388 2.445684 3.680012 3.028864 3.680081 16 H 3.408862 3.028570 3.680023 2.445720 4.232264 17 H 2.686390 3.679983 4.232232 3.680021 3.679931 11 12 13 14 15 11 H 0.000000 12 H 1.786517 0.000000 13 N 2.128905 2.128931 0.000000 14 C 2.686527 2.686270 1.509431 0.000000 15 H 2.445814 3.028471 2.128935 1.090170 0.000000 16 H 3.680079 3.679930 2.128922 1.090169 1.786532 17 H 3.028923 2.445537 2.128905 1.090170 1.786536 16 17 16 H 0.000000 17 H 1.786555 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 -0.494412 -1.421730 -0.112119 2 1 0 0.246183 -2.088809 0.329459 3 1 0 -1.441233 -1.509256 0.421100 4 1 0 -0.635003 -1.664511 -1.165566 5 6 0 -1.016355 0.935580 -0.608324 6 6 0 1.311801 0.135895 -0.734212 7 1 0 -0.650211 1.958797 -0.522193 8 1 0 -1.152591 0.674558 -1.657972 9 1 0 -1.959265 0.829678 -0.071514 10 1 0 1.157505 -0.119288 -1.782802 11 1 0 1.659788 1.165380 -0.647477 12 1 0 2.038345 -0.543034 -0.287395 13 7 0 -0.000007 0.000000 -0.000017 14 6 0 0.198971 0.350258 1.454668 15 1 0 0.555827 1.377988 1.524635 16 1 0 -0.753374 0.249094 1.975508 17 1 0 0.934045 -0.330619 1.884253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175162 4.6174813 4.6174521 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0909519378 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43854385. SCF Done: E(RB3LYP) = -214.181272527 A.U. after 11 cycles Convg = 0.3210D-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 0.000001161 0.000006345 0.000005632 2 1 -0.000001641 -0.000003419 -0.000002282 3 1 -0.000002392 -0.000001431 -0.000002060 4 1 0.000001262 -0.000002263 -0.000001915 5 6 -0.000003574 -0.000004531 -0.000001446 6 6 0.000004459 -0.000005959 0.000000401 7 1 0.000002074 0.000001764 0.000000505 8 1 -0.000001353 -0.000002692 0.000001531 9 1 0.000001519 -0.000001892 0.000001057 10 1 -0.000004916 0.000000097 -0.000004002 11 1 -0.000000276 0.000001572 0.000003346 12 1 0.000000094 0.000000917 0.000002844 13 7 0.000001228 0.000010293 -0.000000700 14 6 -0.000003748 -0.000003187 0.000003390 15 1 -0.000000551 0.000000791 -0.000002470 16 1 0.000003030 0.000008391 0.000001317 17 1 0.000003623 -0.000004796 -0.000005147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010293 RMS 0.000003401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007531 RMS 0.000002729 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 2.18D-06 DEPred=-9.88D-10 R=-2.20D+03 Trust test=-2.20D+03 RLast= 3.43D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00074 0.00239 0.00487 0.00633 0.04801 Eigenvalues --- 0.04890 0.05403 0.05741 0.05822 0.05835 Eigenvalues --- 0.05902 0.05905 0.06019 0.06466 0.07425 Eigenvalues --- 0.11658 0.14352 0.14670 0.14985 0.15917 Eigenvalues --- 0.16000 0.16000 0.16003 0.16211 0.16514 Eigenvalues --- 0.17491 0.19966 0.22342 0.26524 0.28784 Eigenvalues --- 0.31601 0.31825 0.31911 0.31912 0.31927 Eigenvalues --- 0.31988 0.32063 0.33119 0.33533 0.36151 Eigenvalues --- 0.36293 0.37591 0.39529 0.41968 0.52046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.32861151D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.51570 0.49915 -0.14741 0.03568 0.09688 Iteration 1 RMS(Cart)= 0.00002083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85237 0.00000 0.00000 0.00001 0.00001 2.85238 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85237 0.00001 0.00001 0.00000 0.00001 2.85238 R9 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85239 0.00000 0.00000 0.00000 0.00000 2.85239 R13 2.85241 0.00000 -0.00002 0.00001 0.00000 2.85241 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06012 -0.00001 0.00000 0.00000 -0.00001 2.06012 R16 2.06012 -0.00001 0.00000 0.00000 0.00000 2.06012 A1 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A2 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A3 1.90050 0.00000 0.00002 -0.00001 0.00000 1.90050 A4 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A5 1.90052 0.00000 0.00000 0.00000 0.00000 1.90051 A6 1.90051 0.00000 0.00000 0.00000 -0.00001 1.90050 A7 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A8 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A9 1.90052 0.00000 0.00000 -0.00002 -0.00002 1.90050 A10 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A11 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A12 1.90047 0.00000 0.00001 0.00000 0.00001 1.90048 A13 1.92064 0.00000 -0.00001 0.00002 0.00001 1.92065 A14 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92067 A15 1.90052 -0.00001 -0.00001 -0.00001 -0.00002 1.90050 A16 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.90047 0.00001 0.00001 0.00000 0.00001 1.90049 A18 1.90051 0.00000 0.00001 -0.00002 0.00000 1.90051 A19 1.91064 0.00000 0.00000 0.00000 -0.00001 1.91064 A20 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91064 A21 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A22 1.91066 0.00000 -0.00001 0.00000 -0.00001 1.91065 A23 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91063 A24 1.91061 0.00000 0.00001 0.00000 0.00001 1.91062 A25 1.90050 0.00000 0.00001 -0.00001 0.00001 1.90050 A26 1.90048 0.00001 0.00001 0.00001 0.00002 1.90049 A27 1.90045 0.00001 0.00001 0.00000 0.00002 1.90047 A28 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92066 A29 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92067 A30 1.92070 -0.00001 -0.00002 0.00000 -0.00002 1.92068 D1 3.14138 0.00000 0.00001 -0.00003 -0.00003 3.14135 D2 1.04694 0.00000 0.00003 -0.00004 -0.00001 1.04693 D3 -1.04742 0.00000 0.00002 -0.00004 -0.00002 -1.04745 D4 -1.04740 0.00000 0.00000 -0.00003 -0.00002 -1.04743 D5 3.14135 0.00000 0.00003 -0.00003 0.00000 3.14134 D6 1.04698 0.00000 0.00002 -0.00004 -0.00002 1.04696 D7 1.04700 0.00000 0.00000 -0.00004 -0.00004 1.04696 D8 -1.04744 0.00000 0.00003 -0.00004 -0.00002 -1.04745 D9 3.14138 0.00000 0.00001 -0.00005 -0.00003 3.14135 D10 3.14142 0.00000 0.00005 -0.00005 0.00001 3.14142 D11 -1.04734 0.00000 0.00003 -0.00004 -0.00001 -1.04735 D12 1.04704 0.00000 0.00005 -0.00005 0.00000 1.04703 D13 -1.04735 0.00000 0.00005 -0.00005 0.00000 -1.04735 D14 1.04708 0.00000 0.00003 -0.00005 -0.00002 1.04706 D15 3.14146 0.00000 0.00004 -0.00005 -0.00001 3.14145 D16 1.04703 0.00000 0.00006 -0.00005 0.00001 1.04704 D17 3.14146 0.00000 0.00004 -0.00005 -0.00001 3.14145 D18 -1.04735 0.00000 0.00005 -0.00005 0.00000 -1.04736 D19 1.04695 0.00000 0.00004 -0.00008 -0.00004 1.04690 D20 -1.04748 0.00000 0.00006 -0.00008 -0.00002 -1.04751 D21 3.14132 0.00000 0.00004 -0.00007 -0.00003 3.14129 D22 3.14132 0.00000 0.00003 -0.00006 -0.00003 3.14129 D23 1.04689 0.00000 0.00005 -0.00006 -0.00001 1.04687 D24 -1.04750 0.00000 0.00004 -0.00006 -0.00001 -1.04751 D25 -1.04748 0.00000 0.00005 -0.00007 -0.00003 -1.04751 D26 3.14127 0.00000 0.00007 -0.00007 -0.00001 3.14127 D27 1.04689 0.00000 0.00005 -0.00007 -0.00001 1.04688 D28 3.14154 0.00000 0.00001 0.00002 0.00003 3.14157 D29 -1.04726 0.00000 0.00002 0.00001 0.00003 -1.04723 D30 1.04715 0.00000 0.00001 0.00002 0.00003 1.04718 D31 -1.04725 0.00000 0.00001 0.00002 0.00003 -1.04722 D32 1.04714 0.00000 0.00002 0.00001 0.00003 1.04717 D33 3.14155 0.00000 0.00001 0.00001 0.00003 3.14157 D34 1.04715 0.00000 0.00001 0.00002 0.00003 1.04718 D35 3.14154 0.00000 0.00002 0.00001 0.00003 3.14157 D36 -1.04723 0.00000 0.00001 0.00001 0.00002 -1.04721 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000072 0.000060 NO RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-8.423904D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126171 -0.219622 0.011158 2 1 0 -2.489603 0.808166 0.016851 3 1 0 -2.489432 -0.739516 -0.875528 4 1 0 -2.458146 -0.738335 0.910707 5 6 0 -0.099466 -1.622069 -0.023071 6 6 0 -0.099734 0.513580 1.207634 7 1 0 0.990300 -1.599881 -0.042344 8 1 0 -0.447034 -2.129652 0.876936 9 1 0 -0.478584 -2.131312 -0.909299 10 1 0 -0.447681 -0.010423 2.098037 11 1 0 0.990044 0.518904 1.179123 12 1 0 -0.478637 1.535770 1.203610 13 7 0 -0.617067 -0.204199 -0.015276 14 6 0 -0.142884 0.511347 -1.256856 15 1 0 0.947229 0.516995 -1.266368 16 1 0 -0.521501 -0.014456 -2.133579 17 1 0 -0.521748 1.533449 -1.241555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090165 1.786522 0.000000 4 H 1.090164 1.786514 1.786509 0.000000 5 C 2.464866 3.408869 2.686544 2.686317 0.000000 6 C 2.464871 2.686302 3.408881 2.686552 2.464880 7 H 3.408867 4.232248 3.680076 3.679993 1.090163 8 H 2.686502 3.680029 3.029027 2.445706 1.090164 9 H 2.686326 3.680012 2.445762 3.028444 1.090164 10 H 2.686291 3.028344 3.680002 2.445726 2.686588 11 H 3.408865 3.680012 4.232253 3.680042 2.686274 12 H 2.686580 2.445769 3.680087 3.029158 3.408880 13 N 1.509414 2.128921 2.128931 2.128923 1.509412 14 C 2.464873 2.686544 2.686327 3.408881 2.464867 15 H 3.408881 3.680115 3.679975 4.232267 2.686438 16 H 2.686439 3.028941 2.445640 3.679982 2.686406 17 H 2.686396 2.445828 3.028552 3.680064 3.408859 6 7 8 9 10 6 C 0.000000 7 H 2.686510 0.000000 8 H 2.686383 1.786522 0.000000 9 H 3.408869 1.786519 1.786514 0.000000 10 H 1.090166 3.029091 2.445858 3.680107 0.000000 11 H 1.090164 2.445655 3.028425 3.679948 1.786516 12 H 1.090164 3.680011 3.680086 4.232243 1.786525 13 N 1.509420 2.128917 2.128925 2.128901 2.128927 14 C 2.464869 2.686341 3.408878 2.686473 3.408878 15 H 2.686416 2.445660 3.680008 3.028857 3.680103 16 H 3.408873 3.028594 3.680055 2.445769 4.232262 17 H 2.686402 3.679967 4.232245 3.680046 3.679932 11 12 13 14 15 11 H 0.000000 12 H 1.786516 0.000000 13 N 2.128914 2.128929 0.000000 14 C 2.686555 2.686273 1.509429 0.000000 15 H 2.445867 3.028496 2.128938 1.090170 0.000000 16 H 3.680114 3.679928 2.128930 1.090167 1.786523 17 H 3.028944 2.445546 2.128913 1.090168 1.786530 16 17 16 H 0.000000 17 H 1.786538 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 -0.705924 -1.209994 0.562072 2 1 0 -0.028747 -1.730742 1.239357 3 1 0 -1.594381 -0.881346 1.101604 4 1 0 -0.989857 -1.866733 -0.260445 5 6 0 -0.926623 0.731246 -0.940740 6 6 0 1.233555 -0.440473 -0.750120 7 1 0 -0.407841 1.602656 -1.340694 8 1 0 -1.208515 0.059385 -1.751663 9 1 0 -1.813555 1.044670 -0.389763 10 1 0 0.934831 -1.103547 -1.562252 11 1 0 1.735442 0.439926 -1.151945 12 1 0 1.895733 -0.966767 -0.062375 13 7 0 -0.000005 -0.000004 -0.000008 14 6 0 0.398997 0.919226 1.128793 15 1 0 0.907572 1.789077 0.712642 16 1 0 -0.498171 1.231362 1.663697 17 1 0 1.067494 0.382056 1.801865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174898 4.6174768 4.6174498 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0907486242 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43854385. SCF Done: E(RB3LYP) = -214.181272075 A.U. after 10 cycles Convg = 0.4454D-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 0.000000658 -0.000000474 0.000000373 2 1 0.000001011 -0.000001921 -0.000001866 3 1 -0.000001836 0.000001484 0.000002974 4 1 -0.000001526 0.000002202 -0.000002533 5 6 0.000002749 -0.000007268 0.000001297 6 6 -0.000000876 -0.000005036 -0.000002303 7 1 -0.000001678 0.000000377 -0.000000823 8 1 -0.000000992 -0.000000246 -0.000000355 9 1 0.000002770 0.000000757 -0.000000748 10 1 0.000004853 0.000001395 -0.000000024 11 1 0.000001834 0.000000325 0.000003900 12 1 -0.000003194 -0.000001132 0.000002211 13 7 -0.000008383 0.000009223 0.000002762 14 6 -0.000003211 -0.000001474 0.000007410 15 1 -0.000002679 -0.000000526 -0.000003945 16 1 0.000007517 0.000006321 -0.000003461 17 1 0.000002982 -0.000004007 -0.000004869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009223 RMS 0.000003473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011495 RMS 0.000002753 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= 4.52D-07 DEPred=-8.42D-10 R=-5.36D+02 Trust test=-5.36D+02 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00226 0.00449 0.00536 0.00945 0.04265 Eigenvalues --- 0.05021 0.05447 0.05561 0.05758 0.05833 Eigenvalues --- 0.05881 0.05910 0.06308 0.06391 0.07292 Eigenvalues --- 0.09786 0.14507 0.14877 0.15645 0.15845 Eigenvalues --- 0.15999 0.16000 0.16019 0.16286 0.16768 Eigenvalues --- 0.18059 0.20636 0.23079 0.27007 0.29204 Eigenvalues --- 0.30131 0.31721 0.31822 0.31890 0.31915 Eigenvalues --- 0.31988 0.32032 0.33041 0.33681 0.35023 Eigenvalues --- 0.36879 0.37289 0.38977 0.45912 0.68421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.16396641D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.42437 -0.01266 0.01622 0.31258 0.25949 Iteration 1 RMS(Cart)= 0.00010393 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85238 0.00000 0.00000 0.00002 0.00002 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85238 0.00001 0.00000 0.00004 0.00003 2.85241 R9 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85239 0.00000 0.00000 0.00001 0.00001 2.85241 R13 2.85241 0.00001 -0.00002 0.00000 -0.00002 2.85239 R14 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R15 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R16 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 A1 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A2 1.92065 0.00000 -0.00002 0.00002 0.00001 1.92066 A3 1.90050 0.00000 0.00002 -0.00003 0.00000 1.90050 A4 1.92064 0.00000 0.00000 0.00000 0.00000 1.92065 A5 1.90051 0.00000 0.00000 0.00000 0.00000 1.90052 A6 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A7 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92067 A8 1.92066 0.00000 0.00000 0.00000 -0.00001 1.92066 A9 1.90050 0.00000 0.00000 -0.00002 -0.00002 1.90048 A10 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A11 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A12 1.90048 0.00000 0.00002 0.00000 0.00001 1.90049 A13 1.92065 0.00000 -0.00002 0.00002 0.00000 1.92066 A14 1.92067 0.00000 -0.00002 0.00001 -0.00001 1.92066 A15 1.90050 0.00000 0.00000 -0.00002 -0.00001 1.90049 A16 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A17 1.90049 0.00000 0.00003 -0.00001 0.00002 1.90050 A18 1.90051 0.00000 0.00001 -0.00002 0.00000 1.90050 A19 1.91064 0.00000 0.00000 -0.00001 0.00000 1.91063 A20 1.91064 0.00000 -0.00001 0.00001 -0.00001 1.91063 A21 1.91063 0.00000 0.00001 0.00001 0.00002 1.91065 A22 1.91065 0.00000 -0.00002 0.00000 -0.00002 1.91063 A23 1.91063 0.00000 0.00000 -0.00001 0.00000 1.91063 A24 1.91062 0.00000 0.00002 0.00000 0.00002 1.91064 A25 1.90050 0.00000 0.00001 0.00000 0.00002 1.90052 A26 1.90049 0.00001 0.00001 0.00002 0.00003 1.90053 A27 1.90047 0.00001 0.00001 0.00002 0.00003 1.90050 A28 1.92066 -0.00001 -0.00001 -0.00002 -0.00003 1.92063 A29 1.92067 0.00000 -0.00001 -0.00001 -0.00002 1.92065 A30 1.92068 -0.00001 -0.00002 -0.00002 -0.00004 1.92065 D1 3.14135 0.00000 0.00014 0.00001 0.00014 3.14150 D2 1.04693 0.00000 0.00017 0.00001 0.00018 1.04711 D3 -1.04745 0.00000 0.00015 0.00000 0.00015 -1.04729 D4 -1.04743 0.00000 0.00014 0.00000 0.00014 -1.04728 D5 3.14134 0.00000 0.00017 0.00001 0.00018 3.14152 D6 1.04696 0.00000 0.00015 0.00000 0.00015 1.04711 D7 1.04696 0.00000 0.00014 0.00000 0.00014 1.04711 D8 -1.04745 0.00000 0.00017 0.00001 0.00018 -1.04728 D9 3.14135 0.00000 0.00016 0.00000 0.00015 3.14150 D10 3.14142 0.00000 0.00011 0.00005 0.00015 3.14158 D11 -1.04735 0.00000 0.00008 0.00005 0.00013 -1.04722 D12 1.04703 0.00000 0.00009 0.00004 0.00014 1.04717 D13 -1.04735 0.00000 0.00010 0.00005 0.00015 -1.04720 D14 1.04706 0.00000 0.00007 0.00005 0.00012 1.04718 D15 3.14145 0.00000 0.00008 0.00004 0.00013 3.14158 D16 1.04704 0.00000 0.00010 0.00006 0.00016 1.04720 D17 3.14145 0.00000 0.00007 0.00006 0.00014 3.14158 D18 -1.04736 0.00000 0.00009 0.00006 0.00015 -1.04721 D19 1.04690 0.00000 0.00017 -0.00002 0.00015 1.04706 D20 -1.04751 0.00000 0.00019 -0.00001 0.00018 -1.04733 D21 3.14129 0.00000 0.00019 -0.00001 0.00018 3.14147 D22 3.14129 0.00000 0.00017 -0.00001 0.00016 3.14145 D23 1.04687 0.00000 0.00019 0.00000 0.00018 1.04706 D24 -1.04751 0.00000 0.00018 0.00001 0.00019 -1.04733 D25 -1.04751 0.00000 0.00018 -0.00001 0.00017 -1.04734 D26 3.14127 0.00000 0.00020 -0.00001 0.00019 3.14146 D27 1.04688 0.00000 0.00020 0.00000 0.00020 1.04707 D28 3.14157 0.00000 0.00002 0.00001 0.00003 -3.14159 D29 -1.04723 0.00000 0.00002 0.00000 0.00003 -1.04720 D30 1.04718 0.00000 0.00001 0.00001 0.00002 1.04720 D31 -1.04722 0.00000 0.00003 0.00001 0.00003 -1.04719 D32 1.04717 0.00000 0.00003 0.00000 0.00003 1.04720 D33 3.14157 0.00000 0.00002 0.00000 0.00003 -3.14158 D34 1.04718 0.00000 0.00002 0.00000 0.00002 1.04720 D35 3.14157 0.00000 0.00002 -0.00001 0.00001 3.14159 D36 -1.04721 0.00000 0.00001 -0.00001 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000301 0.000060 NO RMS Displacement 0.000104 0.000040 NO Predicted change in Energy=-5.756399D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126186 -0.219601 0.011170 2 1 0 -2.489609 0.808188 0.016708 3 1 0 -2.489465 -0.739631 -0.875430 4 1 0 -2.458137 -0.738175 0.910805 5 6 0 -0.099477 -1.622079 -0.023075 6 6 0 -0.099724 0.513564 1.207642 7 1 0 0.990293 -1.599880 -0.042206 8 1 0 -0.447160 -2.129694 0.876871 9 1 0 -0.478470 -2.131290 -0.909375 10 1 0 -0.447539 -0.010557 2.098021 11 1 0 0.990053 0.519038 1.179057 12 1 0 -0.478768 1.535703 1.203732 13 7 0 -0.617071 -0.204188 -0.015287 14 6 0 -0.142881 0.511344 -1.256862 15 1 0 0.947228 0.516959 -1.266403 16 1 0 -0.521510 -0.014414 -2.133601 17 1 0 -0.521693 1.533459 -1.241586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090166 1.786520 0.000000 4 H 1.090162 1.786516 1.786510 0.000000 5 C 2.464886 3.408887 2.686497 2.686390 0.000000 6 C 2.464879 2.686388 3.408893 2.686462 2.464881 7 H 3.408879 4.232254 3.680082 3.680004 1.090164 8 H 2.686451 3.680031 3.028835 2.445712 1.090165 9 H 2.686433 3.680059 2.445806 3.028680 1.090164 10 H 2.686355 3.028573 3.680003 2.445693 2.686484 11 H 3.408884 3.680042 4.232281 3.680021 2.686368 12 H 2.686500 2.445769 3.680076 3.028899 3.408886 13 N 1.509426 2.128926 2.128945 2.128923 1.509430 14 C 2.464891 2.686491 2.686426 3.408884 2.464874 15 H 3.408898 3.680087 3.680046 4.232270 2.686436 16 H 2.686471 3.028848 2.445768 3.680049 2.686450 17 H 2.686450 2.445815 3.028718 3.680071 3.408878 6 7 8 9 10 6 C 0.000000 7 H 2.686429 0.000000 8 H 2.686436 1.786526 0.000000 9 H 3.408880 1.786517 1.786520 0.000000 10 H 1.090162 3.028841 2.445803 3.680067 0.000000 11 H 1.090165 2.445668 3.028643 3.679992 1.786515 12 H 1.090164 3.679997 3.680078 4.232264 1.786519 13 N 1.509428 2.128919 2.128941 2.128926 2.128921 14 C 2.464883 2.686398 3.408883 2.686425 3.408877 15 H 2.686451 2.445714 3.680042 3.028747 3.680082 16 H 3.408896 3.028725 3.680064 2.445760 4.232270 17 H 2.686440 3.680003 4.232269 3.680029 3.680008 11 12 13 14 15 11 H 0.000000 12 H 1.786520 0.000000 13 N 2.128934 2.128933 0.000000 14 C 2.686503 2.686384 1.509420 0.000000 15 H 2.445836 3.028676 2.128937 1.090165 0.000000 16 H 3.680094 3.680011 2.128943 1.090161 1.786499 17 H 3.028851 2.445695 2.128924 1.090161 1.786511 16 17 16 H 0.000000 17 H 1.786506 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 -1.126813 0.974915 0.241267 2 1 0 -1.421933 0.920908 1.289334 3 1 0 -0.780792 1.980602 0.001841 4 1 0 -1.968190 0.707132 -0.398132 5 6 0 0.419165 0.063975 -1.448645 6 6 0 -0.465344 -1.397971 0.327868 7 1 0 1.232621 -0.643120 -1.612239 8 1 0 -0.434244 -0.196790 -2.074867 9 1 0 0.753178 1.076715 -1.675030 10 1 0 -1.311979 -1.647309 -0.312049 11 1 0 0.354918 -2.093748 0.150319 12 1 0 -0.765411 -1.433528 1.375319 13 7 0 0.000000 0.000004 0.000006 14 6 0 1.172988 0.359078 0.879503 15 1 0 1.980586 -0.350312 0.697810 16 1 0 1.501180 1.369517 0.635058 17 1 0 0.860091 0.309921 1.922638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174571 4.6174213 4.6174160 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0900120010 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43854385. SCF Done: E(RB3LYP) = -214.181273409 A.U. after 12 cycles Convg = 0.1190D-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 -0.000001074 0.000000994 0.000000234 2 1 0.000001002 0.000000745 -0.000001355 3 1 0.000001735 0.000000573 0.000001771 4 1 -0.000000770 0.000000278 0.000001439 5 6 -0.000002167 0.000004609 -0.000003386 6 6 -0.000001956 -0.000003728 -0.000000101 7 1 -0.000000424 -0.000000807 0.000001461 8 1 0.000000414 0.000000293 0.000000399 9 1 0.000000511 -0.000001849 0.000001206 10 1 -0.000000095 0.000001154 0.000001575 11 1 0.000000589 0.000000920 -0.000001167 12 1 0.000001439 -0.000002358 -0.000001806 13 7 0.000002631 -0.000003850 -0.000004248 14 6 0.000001026 0.000002538 0.000000383 15 1 -0.000000866 -0.000001137 0.000005184 16 1 -0.000000776 -0.000001487 -0.000000142 17 1 -0.000001219 0.000003111 -0.000001448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005184 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007342 RMS 0.000001609 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.33D-06 DEPred=-5.76D-09 R= 2.32D+02 SS= 1.41D+00 RLast= 8.40D-04 DXNew= 8.4090D-02 2.5193D-03 Trust test= 2.32D+02 RLast= 8.40D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00222 0.00330 0.00497 0.00703 0.03915 Eigenvalues --- 0.04938 0.05258 0.05449 0.05759 0.05834 Eigenvalues --- 0.05906 0.05988 0.06214 0.06537 0.07239 Eigenvalues --- 0.11771 0.14329 0.14524 0.14980 0.15739 Eigenvalues --- 0.16000 0.16005 0.16059 0.16313 0.17608 Eigenvalues --- 0.20357 0.21250 0.22202 0.23622 0.29396 Eigenvalues --- 0.31031 0.31701 0.31832 0.31909 0.31982 Eigenvalues --- 0.32049 0.32465 0.33430 0.34213 0.34764 Eigenvalues --- 0.36567 0.37039 0.38075 0.40915 0.78515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.31442020D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.74144 0.08766 0.04748 -0.35089 0.47432 Iteration 1 RMS(Cart)= 0.00008317 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R4 2.85240 0.00000 0.00000 0.00003 0.00003 2.85243 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85241 0.00000 -0.00001 0.00006 0.00004 2.85245 R9 2.06011 0.00000 0.00000 -0.00002 -0.00001 2.06009 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R12 2.85241 0.00000 0.00000 0.00002 0.00001 2.85242 R13 2.85239 0.00000 -0.00001 0.00001 0.00000 2.85239 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06009 R16 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 A1 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A2 1.92066 0.00000 -0.00001 0.00005 0.00004 1.92069 A3 1.90050 0.00000 0.00001 -0.00003 -0.00002 1.90047 A4 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A5 1.90052 0.00000 0.00000 -0.00001 -0.00001 1.90051 A6 1.90049 0.00000 0.00001 -0.00002 -0.00002 1.90048 A7 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92067 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90048 0.00000 0.00000 -0.00004 -0.00004 1.90044 A10 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A11 1.90051 0.00000 -0.00001 0.00000 0.00000 1.90051 A12 1.90049 0.00000 0.00000 0.00002 0.00002 1.90051 A13 1.92066 0.00000 -0.00001 0.00005 0.00004 1.92069 A14 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A15 1.90049 0.00000 0.00001 -0.00002 -0.00002 1.90047 A16 1.92066 0.00000 0.00000 0.00001 0.00000 1.92066 A17 1.90050 0.00000 0.00001 -0.00001 0.00000 1.90050 A18 1.90050 0.00000 0.00000 -0.00003 -0.00003 1.90047 A19 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A20 1.91063 0.00000 0.00000 0.00000 0.00000 1.91062 A21 1.91065 0.00000 0.00000 0.00002 0.00002 1.91067 A22 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91060 A23 1.91063 0.00000 0.00000 0.00001 0.00000 1.91063 A24 1.91064 0.00000 0.00000 -0.00001 0.00000 1.91063 A25 1.90052 -0.00001 0.00000 -0.00003 -0.00003 1.90049 A26 1.90053 0.00000 0.00000 0.00004 0.00004 1.90056 A27 1.90050 0.00000 -0.00001 0.00006 0.00005 1.90055 A28 1.92063 0.00000 0.00000 -0.00002 -0.00002 1.92061 A29 1.92065 0.00000 0.00001 -0.00002 -0.00001 1.92064 A30 1.92065 0.00000 0.00000 -0.00003 -0.00003 1.92061 D1 3.14150 0.00000 0.00005 0.00011 0.00016 -3.14153 D2 1.04711 0.00000 0.00006 0.00013 0.00019 1.04730 D3 -1.04729 0.00000 0.00005 0.00013 0.00018 -1.04711 D4 -1.04728 0.00000 0.00006 0.00010 0.00015 -1.04713 D5 3.14152 0.00000 0.00006 0.00012 0.00018 -3.14148 D6 1.04711 0.00000 0.00005 0.00012 0.00017 1.04729 D7 1.04711 0.00000 0.00006 0.00008 0.00014 1.04724 D8 -1.04728 0.00000 0.00006 0.00011 0.00017 -1.04711 D9 3.14150 0.00000 0.00005 0.00010 0.00016 -3.14152 D10 3.14158 0.00000 0.00005 0.00001 0.00006 -3.14155 D11 -1.04722 0.00000 0.00004 0.00000 0.00004 -1.04718 D12 1.04717 0.00000 0.00004 -0.00002 0.00002 1.04719 D13 -1.04720 0.00000 0.00004 0.00000 0.00004 -1.04716 D14 1.04718 0.00000 0.00003 -0.00001 0.00002 1.04721 D15 3.14158 0.00000 0.00004 -0.00003 0.00001 3.14158 D16 1.04720 0.00000 0.00004 0.00002 0.00006 1.04726 D17 3.14158 0.00000 0.00003 0.00001 0.00004 -3.14156 D18 -1.04721 0.00000 0.00003 -0.00001 0.00003 -1.04718 D19 1.04706 0.00000 0.00003 -0.00011 -0.00007 1.04699 D20 -1.04733 0.00000 0.00004 -0.00009 -0.00006 -1.04739 D21 3.14147 0.00000 0.00004 -0.00008 -0.00005 3.14142 D22 3.14145 0.00000 0.00003 -0.00007 -0.00004 3.14141 D23 1.04706 0.00000 0.00004 -0.00006 -0.00002 1.04704 D24 -1.04733 0.00000 0.00004 -0.00005 -0.00001 -1.04734 D25 -1.04734 0.00000 0.00003 -0.00009 -0.00005 -1.04739 D26 3.14146 0.00000 0.00004 -0.00008 -0.00004 3.14142 D27 1.04707 0.00000 0.00004 -0.00007 -0.00003 1.04705 D28 -3.14159 0.00000 0.00001 -0.00016 -0.00015 3.14145 D29 -1.04720 0.00000 0.00001 -0.00017 -0.00016 -1.04736 D30 1.04720 0.00000 0.00001 -0.00016 -0.00015 1.04705 D31 -1.04719 0.00000 0.00001 -0.00014 -0.00013 -1.04732 D32 1.04720 0.00000 0.00001 -0.00016 -0.00014 1.04706 D33 -3.14158 0.00000 0.00001 -0.00014 -0.00013 3.14147 D34 1.04720 0.00000 0.00001 -0.00017 -0.00016 1.04704 D35 3.14159 0.00000 0.00001 -0.00018 -0.00017 3.14141 D36 -1.04720 0.00000 0.00001 -0.00017 -0.00016 -1.04736 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000258 0.000060 NO RMS Displacement 0.000083 0.000040 NO Predicted change in Energy=-9.264880D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126215 -0.219588 0.011200 2 1 0 -2.489612 0.808206 0.016587 3 1 0 -2.489508 -0.739750 -0.875314 4 1 0 -2.458127 -0.738043 0.910916 5 6 0 -0.099488 -1.622096 -0.023102 6 6 0 -0.099703 0.513533 1.207651 7 1 0 0.990282 -1.599859 -0.042201 8 1 0 -0.447185 -2.129724 0.876837 9 1 0 -0.478443 -2.131305 -0.909418 10 1 0 -0.447568 -0.010585 2.098003 11 1 0 0.990074 0.518969 1.179059 12 1 0 -0.478714 1.535680 1.203725 13 7 0 -0.617084 -0.204181 -0.015296 14 6 0 -0.142887 0.511372 -1.256857 15 1 0 0.947220 0.517086 -1.266304 16 1 0 -0.521373 -0.014423 -2.133627 17 1 0 -0.521783 1.533454 -1.241677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090160 0.000000 3 H 1.090164 1.786520 0.000000 4 H 1.090160 1.786534 1.786507 0.000000 5 C 2.464919 3.408906 2.686448 2.686470 0.000000 6 C 2.464896 2.686472 3.408905 2.686384 2.464885 7 H 3.408893 4.232245 3.680055 3.680039 1.090163 8 H 2.686463 3.680078 3.028720 2.445777 1.090169 9 H 2.686513 3.680084 2.445808 3.028853 1.090165 10 H 2.686315 3.028640 3.679921 2.445551 2.686487 11 H 3.408902 3.680111 4.232294 3.679955 2.686353 12 H 2.686511 2.445859 3.680119 3.028800 3.408880 13 N 1.509442 2.128922 2.128953 2.128925 1.509453 14 C 2.464926 2.686426 2.686543 3.408902 2.464898 15 H 3.408915 3.679996 3.680164 4.232260 2.686493 16 H 2.686614 3.028878 2.446018 3.680202 2.686431 17 H 2.686459 2.445724 3.028798 3.680053 3.408922 6 7 8 9 10 6 C 0.000000 7 H 2.686377 0.000000 8 H 2.686445 1.786532 0.000000 9 H 3.408899 1.786520 1.786529 0.000000 10 H 1.090155 3.028808 2.445812 3.680081 0.000000 11 H 1.090165 2.445590 3.028634 3.679977 1.786533 12 H 1.090161 3.679931 3.680086 4.232276 1.786516 13 N 1.509435 2.128912 2.128963 2.128963 2.128908 14 C 2.464887 2.686403 3.408905 2.686458 3.408865 15 H 2.686356 2.445759 3.680083 3.028837 3.680004 16 H 3.408912 3.028658 3.680066 2.445755 4.232276 17 H 2.686559 3.680046 4.232320 3.680045 3.680086 11 12 13 14 15 11 H 0.000000 12 H 1.786518 0.000000 13 N 2.128940 2.128914 0.000000 14 C 2.686511 2.686345 1.509421 0.000000 15 H 2.445739 3.028509 2.128917 1.090163 0.000000 16 H 3.680063 3.680022 2.128965 1.090155 1.786481 17 H 3.029002 2.445783 2.128959 1.090157 1.786499 16 17 16 H 0.000000 17 H 1.786476 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 -1.245569 0.680999 -0.513079 2 1 0 -1.322781 1.667214 -0.054968 3 1 0 -1.174549 0.776847 -1.596697 4 1 0 -2.113105 0.076607 -0.247481 5 6 0 0.119955 -1.367971 -0.626637 6 6 0 -0.084744 -0.139643 1.500560 7 1 0 1.021776 -1.850879 -0.249841 8 1 0 -0.758212 -1.956464 -0.360242 9 1 0 0.180484 -1.256172 -1.709363 10 1 0 -0.961425 -0.737509 1.750410 11 1 0 0.818589 -0.632288 1.860766 12 1 0 -0.170850 0.852932 1.943088 13 7 0 0.000000 0.000020 -0.000009 14 6 0 1.210339 0.826599 -0.360838 15 1 0 2.103664 0.326657 0.013973 16 1 0 1.262523 0.921291 -1.445618 17 1 0 1.113998 1.811720 0.095997 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174283 4.6173711 4.6173241 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0889768109 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43854385. SCF Done: E(RB3LYP) = -214.181273405 A.U. after 11 cycles Convg = 0.3789D-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 0.000018328 -0.000006130 -0.000006216 2 1 -0.000004175 0.000000694 0.000003490 3 1 0.000000142 0.000003534 -0.000000966 4 1 -0.000003409 0.000001322 0.000000901 5 6 0.000001619 0.000010005 0.000001181 6 6 -0.000005354 0.000001539 -0.000013623 7 1 -0.000000074 -0.000006822 0.000002662 8 1 0.000003276 0.000000293 -0.000003007 9 1 -0.000001660 0.000003959 -0.000000944 10 1 0.000000423 -0.000001608 0.000006312 11 1 -0.000000444 -0.000001228 0.000001078 12 1 0.000001489 -0.000000309 0.000001795 13 7 -0.000009500 0.000001975 -0.000000094 14 6 0.000005946 -0.000007749 -0.000000283 15 1 0.000001087 0.000001397 0.000001244 16 1 -0.000006987 -0.000005837 -0.000000920 17 1 -0.000000707 0.000004964 0.000007391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018328 RMS 0.000005034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010927 RMS 0.000003452 Search for a local minimum. Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= 4.04D-09 DEPred=-9.26D-10 R=-4.36D+00 Trust test=-4.36D+00 RLast= 7.09D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00182 0.00447 0.00604 0.00654 0.04374 Eigenvalues --- 0.04818 0.05378 0.05720 0.05833 0.05883 Eigenvalues --- 0.05910 0.06019 0.06222 0.06708 0.06879 Eigenvalues --- 0.12636 0.14422 0.14821 0.15041 0.15595 Eigenvalues --- 0.15999 0.16011 0.16273 0.16530 0.17450 Eigenvalues --- 0.19344 0.21548 0.23894 0.24760 0.29372 Eigenvalues --- 0.31172 0.31799 0.31877 0.31932 0.32040 Eigenvalues --- 0.32054 0.32659 0.33517 0.34194 0.34945 Eigenvalues --- 0.36615 0.37730 0.38315 0.43129 0.62133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.00214298D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.22427 0.25687 0.07070 0.26091 0.18724 Iteration 1 RMS(Cart)= 0.00008999 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R4 2.85243 -0.00001 -0.00004 -0.00001 -0.00005 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85245 -0.00001 -0.00006 0.00000 -0.00006 2.85240 R9 2.06009 0.00001 0.00002 0.00000 0.00002 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00001 0.00000 0.00000 2.06011 R12 2.85242 -0.00001 -0.00002 -0.00001 -0.00003 2.85239 R13 2.85239 -0.00001 0.00000 0.00000 0.00001 2.85240 R14 2.06011 0.00000 0.00001 0.00000 0.00001 2.06011 R15 2.06009 0.00001 0.00002 0.00000 0.00001 2.06011 R16 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 A1 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92066 A2 1.92069 -0.00001 -0.00004 0.00000 -0.00004 1.92066 A3 1.90047 0.00000 0.00003 0.00000 0.00002 1.90050 A4 1.92065 0.00000 0.00000 0.00000 0.00000 1.92064 A5 1.90051 0.00000 0.00000 0.00000 0.00000 1.90052 A6 1.90048 0.00000 0.00002 0.00000 0.00003 1.90050 A7 1.92067 -0.00001 -0.00001 -0.00001 -0.00002 1.92066 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90044 0.00001 0.00005 0.00000 0.00005 1.90049 A10 1.92067 0.00000 -0.00001 0.00000 -0.00002 1.92065 A11 1.90051 0.00000 0.00000 0.00001 0.00001 1.90051 A12 1.90051 -0.00001 -0.00003 0.00001 -0.00002 1.90049 A13 1.92069 0.00000 -0.00004 0.00001 -0.00003 1.92066 A14 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92066 A15 1.90047 0.00000 0.00003 0.00001 0.00003 1.90050 A16 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A17 1.90050 0.00000 -0.00001 0.00001 0.00000 1.90050 A18 1.90047 0.00000 0.00003 -0.00001 0.00003 1.90050 A19 1.91063 0.00000 0.00000 0.00000 0.00001 1.91064 A20 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A21 1.91067 0.00000 -0.00003 0.00001 -0.00003 1.91065 A22 1.91060 0.00000 0.00003 0.00000 0.00002 1.91063 A23 1.91063 0.00000 0.00000 0.00000 -0.00001 1.91062 A24 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91063 A25 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A26 1.90056 -0.00001 -0.00005 0.00000 -0.00005 1.90052 A27 1.90055 -0.00001 -0.00006 0.00001 -0.00005 1.90050 A28 1.92061 0.00000 0.00003 0.00001 0.00004 1.92065 A29 1.92064 0.00000 0.00002 0.00000 0.00002 1.92065 A30 1.92061 0.00001 0.00005 -0.00001 0.00004 1.92066 D1 -3.14153 0.00000 -0.00018 -0.00001 -0.00018 3.14147 D2 1.04730 0.00000 -0.00022 0.00000 -0.00022 1.04708 D3 -1.04711 0.00000 -0.00020 -0.00001 -0.00020 -1.04732 D4 -1.04713 0.00000 -0.00017 -0.00001 -0.00018 -1.04731 D5 -3.14148 0.00000 -0.00022 -0.00001 -0.00022 3.14148 D6 1.04729 0.00000 -0.00019 -0.00001 -0.00020 1.04709 D7 1.04724 0.00000 -0.00016 -0.00001 -0.00017 1.04708 D8 -1.04711 0.00000 -0.00020 -0.00001 -0.00021 -1.04732 D9 -3.14152 0.00000 -0.00018 -0.00001 -0.00019 3.14147 D10 -3.14155 0.00000 -0.00012 0.00003 -0.00008 3.14155 D11 -1.04718 0.00000 -0.00009 0.00004 -0.00005 -1.04724 D12 1.04719 0.00000 -0.00008 0.00003 -0.00005 1.04714 D13 -1.04716 0.00000 -0.00010 0.00002 -0.00007 -1.04723 D14 1.04721 0.00000 -0.00007 0.00003 -0.00004 1.04716 D15 3.14158 0.00000 -0.00006 0.00002 -0.00004 3.14154 D16 1.04726 0.00000 -0.00012 0.00003 -0.00010 1.04716 D17 -3.14156 0.00000 -0.00010 0.00003 -0.00007 3.14156 D18 -1.04718 0.00000 -0.00009 0.00002 -0.00007 -1.04725 D19 1.04699 0.00000 0.00000 -0.00001 -0.00001 1.04698 D20 -1.04739 0.00000 -0.00003 -0.00001 -0.00004 -1.04742 D21 3.14142 0.00000 -0.00004 0.00000 -0.00004 3.14138 D22 3.14141 0.00000 -0.00004 0.00001 -0.00003 3.14138 D23 1.04704 0.00000 -0.00007 0.00001 -0.00006 1.04697 D24 -1.04734 0.00000 -0.00008 0.00002 -0.00006 -1.04740 D25 -1.04739 0.00000 -0.00003 0.00000 -0.00003 -1.04742 D26 3.14142 0.00000 -0.00006 0.00000 -0.00006 3.14136 D27 1.04705 0.00000 -0.00007 0.00001 -0.00006 1.04699 D28 3.14145 0.00000 0.00010 0.00001 0.00011 3.14156 D29 -1.04736 0.00000 0.00011 0.00002 0.00013 -1.04723 D30 1.04705 0.00000 0.00010 0.00002 0.00012 1.04717 D31 -1.04732 0.00000 0.00008 0.00002 0.00010 -1.04722 D32 1.04706 0.00000 0.00010 0.00002 0.00012 1.04717 D33 3.14147 0.00000 0.00009 0.00002 0.00011 3.14158 D34 1.04704 0.00000 0.00011 0.00001 0.00012 1.04716 D35 3.14141 0.00000 0.00013 0.00001 0.00014 3.14155 D36 -1.04736 0.00000 0.00012 0.00001 0.00013 -1.04723 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000323 0.000060 NO RMS Displacement 0.000090 0.000040 NO Predicted change in Energy=-2.201640D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126183 -0.219607 0.011173 2 1 0 -2.489609 0.808180 0.016744 3 1 0 -2.489459 -0.739605 -0.875445 4 1 0 -2.458143 -0.738214 0.910788 5 6 0 -0.099473 -1.622073 -0.023080 6 6 0 -0.099724 0.513561 1.207632 7 1 0 0.990296 -1.599877 -0.042236 8 1 0 -0.447122 -2.129689 0.876879 9 1 0 -0.478490 -2.131297 -0.909361 10 1 0 -0.447599 -0.010500 2.098025 11 1 0 0.990054 0.518968 1.179074 12 1 0 -0.478700 1.535723 1.203670 13 7 0 -0.617076 -0.204192 -0.015284 14 6 0 -0.142888 0.511352 -1.256858 15 1 0 0.947222 0.516987 -1.266360 16 1 0 -0.521494 -0.014428 -2.133595 17 1 0 -0.521727 1.533460 -1.241585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090164 1.786516 0.000000 4 H 1.090164 1.786516 1.786508 0.000000 5 C 2.464880 3.408881 2.686504 2.686380 0.000000 6 C 2.464870 2.686367 3.408881 2.686484 2.464870 7 H 3.408876 4.232252 3.680081 3.680007 1.090163 8 H 2.686467 3.680036 3.028879 2.445722 1.090165 9 H 2.686416 3.680055 2.445803 3.028638 1.090164 10 H 2.686321 3.028494 3.679988 2.445687 2.686530 11 H 3.408873 3.680042 4.232264 3.680020 2.686317 12 H 2.686528 2.445786 3.680080 3.028987 3.408871 13 N 1.509418 2.128921 2.128934 2.128924 1.509424 14 C 2.464886 2.686498 2.686404 3.408887 2.464872 15 H 3.408882 3.680076 3.680029 4.232259 2.686427 16 H 2.686476 3.028881 2.445753 3.680047 2.686428 17 H 2.686433 2.445809 3.028671 3.680070 3.408876 6 7 8 9 10 6 C 0.000000 7 H 2.686435 0.000000 8 H 2.686420 1.786518 0.000000 9 H 3.408871 1.786518 1.786516 0.000000 10 H 1.090164 3.028923 2.445845 3.680096 0.000000 11 H 1.090165 2.445629 3.028561 3.679958 1.786520 12 H 1.090162 3.679974 3.680086 4.232249 1.786517 13 N 1.509419 2.128921 2.128938 2.128923 2.128924 14 C 2.464869 2.686391 3.408884 2.686443 3.408874 15 H 2.686399 2.445699 3.680022 3.028781 3.680062 16 H 3.408880 3.028686 3.680056 2.445759 4.232267 17 H 2.686437 3.680006 4.232270 3.680039 3.679987 11 12 13 14 15 11 H 0.000000 12 H 1.786514 0.000000 13 N 2.128924 2.128920 0.000000 14 C 2.686518 2.686318 1.509425 0.000000 15 H 2.445809 3.028551 2.128924 1.090166 0.000000 16 H 3.680090 3.679964 2.128940 1.090163 1.786512 17 H 3.028905 2.445634 2.128928 1.090164 1.786517 16 17 16 H 0.000000 17 H 1.786516 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 -1.369471 0.204957 -0.600757 2 1 0 -1.618431 1.265461 -0.558235 3 1 0 -1.354817 -0.134187 -1.636722 4 1 0 -2.095870 -0.372627 -0.028743 5 6 0 0.358093 -1.465404 -0.052075 6 6 0 -0.005539 0.465878 1.435710 7 1 0 1.347907 -1.602557 0.383716 8 1 0 -0.381702 -2.029937 0.515785 9 1 0 0.359290 -1.791701 -1.092261 10 1 0 -0.742701 -0.113481 1.991941 11 1 0 0.987022 0.313506 1.860051 12 1 0 -0.264813 1.524426 1.462291 13 7 0 -0.000007 0.000001 -0.000004 14 6 0 1.016919 0.794568 -0.782876 15 1 0 2.001588 0.639861 -0.341342 16 1 0 1.013082 0.450727 -1.817388 17 1 0 0.749478 1.850510 -0.739074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174810 4.6174511 4.6174375 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0904865193 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43854385. SCF Done: E(RB3LYP) = -214.181272454 A.U. after 10 cycles Convg = 0.3705D-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 0.000001549 -0.000002866 -0.000001426 2 1 0.000000883 0.000001602 -0.000000146 3 1 -0.000003707 0.000004884 -0.000000024 4 1 0.000000167 -0.000000554 0.000001162 5 6 0.000002538 -0.000000571 -0.000001431 6 6 -0.000007552 -0.000005953 -0.000004579 7 1 -0.000001165 -0.000004459 -0.000002052 8 1 -0.000001880 0.000000704 -0.000001211 9 1 -0.000000920 -0.000003851 -0.000000550 10 1 0.000003473 -0.000000051 0.000000260 11 1 0.000001363 -0.000000731 -0.000000635 12 1 0.000001822 -0.000000493 0.000001306 13 7 0.000004116 0.000012134 0.000008395 14 6 0.000003201 -0.000002506 0.000000428 15 1 -0.000001292 0.000001335 0.000000072 16 1 -0.000003597 0.000000111 -0.000000696 17 1 0.000001004 0.000001265 0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012134 RMS 0.000003183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007219 RMS 0.000001863 Search for a local minimum. Step number 15 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= 9.50D-07 DEPred=-2.20D-09 R=-4.32D+02 Trust test=-4.32D+02 RLast= 7.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 -1 1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00155 0.00285 0.00516 0.00748 0.03873 Eigenvalues --- 0.04852 0.05359 0.05578 0.05757 0.05860 Eigenvalues --- 0.05894 0.06141 0.06298 0.06744 0.07147 Eigenvalues --- 0.11050 0.13470 0.14558 0.15083 0.15692 Eigenvalues --- 0.15997 0.16017 0.16198 0.18081 0.18802 Eigenvalues --- 0.19761 0.21056 0.24913 0.26205 0.29997 Eigenvalues --- 0.31465 0.31768 0.31827 0.31943 0.31972 Eigenvalues --- 0.32493 0.32699 0.33582 0.34665 0.36130 Eigenvalues --- 0.37106 0.38792 0.41792 0.46686 0.56545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.33857612D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.09035 0.19806 0.45557 0.15937 0.09665 Iteration 1 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85239 0.00000 0.00001 -0.00001 0.00001 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85240 0.00001 0.00001 0.00000 0.00001 2.85241 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85239 -0.00001 0.00001 -0.00001 0.00000 2.85239 R13 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.92066 0.00000 0.00000 -0.00001 0.00000 1.92065 A2 1.92066 0.00000 0.00001 0.00000 0.00001 1.92066 A3 1.90050 0.00000 -0.00001 0.00000 -0.00001 1.90049 A4 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A5 1.90052 0.00001 0.00000 0.00000 0.00000 1.90052 A6 1.90050 0.00000 -0.00001 0.00001 0.00000 1.90050 A7 1.92066 0.00000 0.00001 -0.00001 0.00000 1.92066 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90049 0.00001 -0.00001 0.00001 0.00000 1.90049 A10 1.92065 0.00000 0.00001 0.00000 0.00000 1.92065 A11 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A12 1.90049 0.00001 0.00000 0.00001 0.00001 1.90050 A13 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A14 1.92066 0.00000 0.00001 0.00000 0.00000 1.92066 A15 1.90050 0.00000 -0.00001 0.00001 0.00000 1.90050 A16 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A17 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A18 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A19 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A20 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A21 1.91065 0.00000 0.00000 0.00001 0.00001 1.91065 A22 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A23 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A24 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A25 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A26 1.90052 0.00000 0.00001 0.00001 0.00001 1.90053 A27 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A28 1.92065 0.00000 -0.00001 0.00001 -0.00001 1.92064 A29 1.92065 0.00000 0.00000 0.00000 -0.00001 1.92065 A30 1.92066 0.00000 -0.00001 -0.00001 -0.00001 1.92065 D1 3.14147 0.00000 0.00002 0.00000 0.00002 3.14149 D2 1.04708 0.00000 0.00002 0.00000 0.00003 1.04710 D3 -1.04732 0.00000 0.00002 0.00000 0.00002 -1.04730 D4 -1.04731 0.00000 0.00002 -0.00001 0.00001 -1.04730 D5 3.14148 0.00000 0.00003 0.00000 0.00002 3.14150 D6 1.04709 0.00000 0.00002 -0.00001 0.00002 1.04710 D7 1.04708 0.00000 0.00002 -0.00001 0.00001 1.04709 D8 -1.04732 0.00000 0.00003 0.00000 0.00002 -1.04729 D9 3.14147 0.00000 0.00002 -0.00001 0.00002 3.14149 D10 3.14155 0.00000 -0.00001 0.00004 0.00003 3.14158 D11 -1.04724 0.00000 -0.00001 0.00004 0.00002 -1.04721 D12 1.04714 0.00000 -0.00001 0.00003 0.00002 1.04717 D13 -1.04723 0.00000 0.00000 0.00002 0.00002 -1.04721 D14 1.04716 0.00000 -0.00001 0.00002 0.00002 1.04718 D15 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D16 1.04716 0.00000 0.00000 0.00003 0.00003 1.04719 D17 3.14156 0.00000 0.00000 0.00003 0.00002 3.14158 D18 -1.04725 0.00000 0.00000 0.00002 0.00002 -1.04723 D19 1.04698 0.00000 0.00002 -0.00001 0.00002 1.04699 D20 -1.04742 0.00000 0.00003 -0.00001 0.00003 -1.04740 D21 3.14138 0.00000 0.00003 0.00000 0.00003 3.14141 D22 3.14138 0.00000 0.00002 0.00001 0.00003 3.14140 D23 1.04697 0.00000 0.00003 0.00001 0.00003 1.04701 D24 -1.04740 0.00000 0.00002 0.00002 0.00004 -1.04737 D25 -1.04742 0.00000 0.00002 0.00000 0.00002 -1.04740 D26 3.14136 0.00000 0.00003 0.00000 0.00003 3.14139 D27 1.04699 0.00000 0.00003 0.00001 0.00003 1.04702 D28 3.14156 0.00000 -0.00001 0.00002 0.00001 3.14157 D29 -1.04723 0.00000 -0.00001 0.00002 0.00001 -1.04722 D30 1.04717 0.00000 -0.00001 0.00002 0.00001 1.04718 D31 -1.04722 0.00000 -0.00001 0.00002 0.00001 -1.04720 D32 1.04717 0.00000 -0.00002 0.00003 0.00001 1.04719 D33 3.14158 0.00000 -0.00002 0.00003 0.00001 -3.14159 D34 1.04716 0.00000 -0.00001 0.00001 0.00001 1.04717 D35 3.14155 0.00000 -0.00001 0.00002 0.00001 3.14156 D36 -1.04723 0.00000 -0.00001 0.00002 0.00001 -1.04722 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000049 0.000060 YES RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-7.577346D-12 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(1,13) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5094 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(6,13) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5094 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0455 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0455 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.8905 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0447 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.8916 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.8908 -DE/DX = 0.0 ! ! A7 A(7,5,8) 110.0455 -DE/DX = 0.0 ! ! A8 A(7,5,9) 110.0457 -DE/DX = 0.0 ! ! A9 A(7,5,13) 108.8902 -DE/DX = 0.0 ! ! A10 A(8,5,9) 110.0454 -DE/DX = 0.0 ! ! A11 A(8,5,13) 108.8914 -DE/DX = 0.0 ! ! A12 A(9,5,13) 108.8903 -DE/DX = 0.0 ! ! A13 A(10,6,11) 110.0458 -DE/DX = 0.0 ! ! A14 A(10,6,12) 110.0457 -DE/DX = 0.0 ! ! A15 A(10,6,13) 108.8906 -DE/DX = 0.0 ! ! A16 A(11,6,12) 110.0453 -DE/DX = 0.0 ! ! A17 A(11,6,13) 108.8906 -DE/DX = 0.0 ! ! A18 A(12,6,13) 108.8904 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.4717 -DE/DX = 0.0 ! ! A20 A(1,13,6) 109.4712 -DE/DX = 0.0 ! ! A21 A(1,13,14) 109.472 -DE/DX = 0.0 ! ! A22 A(5,13,6) 109.4709 -DE/DX = 0.0 ! ! A23 A(5,13,14) 109.4707 -DE/DX = 0.0 ! ! A24 A(6,13,14) 109.4708 -DE/DX = 0.0 ! ! A25 A(13,14,15) 108.8902 -DE/DX = 0.0 ! ! A26 A(13,14,16) 108.8916 -DE/DX = 0.0 ! ! A27 A(13,14,17) 108.8906 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0451 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0454 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0455 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 179.993 -DE/DX = 0.0 ! ! D2 D(2,1,13,6) 59.9931 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -60.0068 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -60.0066 -DE/DX = 0.0 ! ! D5 D(3,1,13,6) 179.9935 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 59.9936 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) 59.993 -DE/DX = 0.0 ! ! D8 D(4,1,13,6) -60.0069 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) 179.9932 -DE/DX = 0.0 ! ! D10 D(7,5,13,1) 179.9978 -DE/DX = 0.0 ! ! D11 D(7,5,13,6) -60.0022 -DE/DX = 0.0 ! ! D12 D(7,5,13,14) 59.9968 -DE/DX = 0.0 ! ! D13 D(8,5,13,1) -60.002 -DE/DX = 0.0 ! ! D14 D(8,5,13,6) 59.9981 -DE/DX = 0.0 ! ! D15 D(8,5,13,14) 179.997 -DE/DX = 0.0 ! ! D16 D(9,5,13,1) 59.998 -DE/DX = 0.0 ! ! D17 D(9,5,13,6) 179.9981 -DE/DX = 0.0 ! ! D18 D(9,5,13,14) -60.0029 -DE/DX = 0.0 ! ! D19 D(10,6,13,1) 59.9873 -DE/DX = 0.0 ! ! D20 D(10,6,13,5) -60.013 -DE/DX = 0.0 ! ! D21 D(10,6,13,14) 179.988 -DE/DX = 0.0 ! ! D22 D(11,6,13,1) 179.9876 -DE/DX = 0.0 ! ! D23 D(11,6,13,5) 59.9872 -DE/DX = 0.0 ! ! D24 D(11,6,13,14) -60.0117 -DE/DX = 0.0 ! ! D25 D(12,6,13,1) -60.0128 -DE/DX = 0.0 ! ! D26 D(12,6,13,5) 179.9868 -DE/DX = 0.0 ! ! D27 D(12,6,13,14) 59.9879 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) 179.9982 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) -60.002 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) 59.9986 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -60.0011 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) 59.9987 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) -180.0007 -DE/DX = 0.0 ! ! D34 D(6,13,14,15) 59.9979 -DE/DX = 0.0 ! ! D35 D(6,13,14,16) 179.9977 -DE/DX = 0.0 ! ! D36 D(6,13,14,17) -60.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126183 -0.219607 0.011173 2 1 0 -2.489609 0.808180 0.016744 3 1 0 -2.489459 -0.739605 -0.875445 4 1 0 -2.458143 -0.738214 0.910788 5 6 0 -0.099473 -1.622073 -0.023080 6 6 0 -0.099724 0.513561 1.207632 7 1 0 0.990296 -1.599877 -0.042236 8 1 0 -0.447122 -2.129689 0.876879 9 1 0 -0.478490 -2.131297 -0.909361 10 1 0 -0.447599 -0.010500 2.098025 11 1 0 0.990054 0.518968 1.179074 12 1 0 -0.478700 1.535723 1.203670 13 7 0 -0.617076 -0.204192 -0.015284 14 6 0 -0.142888 0.511352 -1.256858 15 1 0 0.947222 0.516987 -1.266360 16 1 0 -0.521494 -0.014428 -2.133595 17 1 0 -0.521727 1.533460 -1.241585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090164 1.786516 0.000000 4 H 1.090164 1.786516 1.786508 0.000000 5 C 2.464880 3.408881 2.686504 2.686380 0.000000 6 C 2.464870 2.686367 3.408881 2.686484 2.464870 7 H 3.408876 4.232252 3.680081 3.680007 1.090163 8 H 2.686467 3.680036 3.028879 2.445722 1.090165 9 H 2.686416 3.680055 2.445803 3.028638 1.090164 10 H 2.686321 3.028494 3.679988 2.445687 2.686530 11 H 3.408873 3.680042 4.232264 3.680020 2.686317 12 H 2.686528 2.445786 3.680080 3.028987 3.408871 13 N 1.509418 2.128921 2.128934 2.128924 1.509424 14 C 2.464886 2.686498 2.686404 3.408887 2.464872 15 H 3.408882 3.680076 3.680029 4.232259 2.686427 16 H 2.686476 3.028881 2.445753 3.680047 2.686428 17 H 2.686433 2.445809 3.028671 3.680070 3.408876 6 7 8 9 10 6 C 0.000000 7 H 2.686435 0.000000 8 H 2.686420 1.786518 0.000000 9 H 3.408871 1.786518 1.786516 0.000000 10 H 1.090164 3.028923 2.445845 3.680096 0.000000 11 H 1.090165 2.445629 3.028561 3.679958 1.786520 12 H 1.090162 3.679974 3.680086 4.232249 1.786517 13 N 1.509419 2.128921 2.128938 2.128923 2.128924 14 C 2.464869 2.686391 3.408884 2.686443 3.408874 15 H 2.686399 2.445699 3.680022 3.028781 3.680062 16 H 3.408880 3.028686 3.680056 2.445759 4.232267 17 H 2.686437 3.680006 4.232270 3.680039 3.679987 11 12 13 14 15 11 H 0.000000 12 H 1.786514 0.000000 13 N 2.128924 2.128920 0.000000 14 C 2.686518 2.686318 1.509425 0.000000 15 H 2.445809 3.028551 2.128924 1.090166 0.000000 16 H 3.680090 3.679964 2.128940 1.090163 1.786512 17 H 3.028905 2.445634 2.128928 1.090164 1.786517 16 17 16 H 0.000000 17 H 1.786516 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 -1.369471 0.204957 -0.600757 2 1 0 -1.618431 1.265461 -0.558235 3 1 0 -1.354817 -0.134187 -1.636722 4 1 0 -2.095870 -0.372627 -0.028743 5 6 0 0.358093 -1.465404 -0.052075 6 6 0 -0.005539 0.465878 1.435710 7 1 0 1.347907 -1.602557 0.383716 8 1 0 -0.381702 -2.029937 0.515785 9 1 0 0.359290 -1.791701 -1.092261 10 1 0 -0.742701 -0.113481 1.991941 11 1 0 0.987022 0.313506 1.860051 12 1 0 -0.264813 1.524426 1.462291 13 7 0 -0.000007 0.000001 -0.000004 14 6 0 1.016919 0.794568 -0.782876 15 1 0 2.001588 0.639861 -0.341342 16 1 0 1.013082 0.450727 -1.817388 17 1 0 0.749478 1.850510 -0.739074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174810 4.6174511 4.6174375 ********************************************************************** 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 -- -1.19645 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67852 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27496 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58821 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61880 1.63901 1.63902 1.69276 1.69276 Alpha virt. eigenvalues -- 1.69277 1.82226 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86858 1.86859 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92365 1.92365 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40720 2.40721 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47240 2.47842 2.47843 2.47843 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71266 2.71267 2.75277 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95983 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32453 3.32453 3.96325 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928712 0.390122 0.390121 0.390122 -0.045923 -0.045928 2 H 0.390122 0.499896 -0.023036 -0.023037 0.003862 -0.002989 3 H 0.390121 -0.023036 0.499894 -0.023037 -0.002990 0.003862 4 H 0.390122 -0.023037 -0.023037 0.499897 -0.002990 -0.002991 5 C -0.045923 0.003862 -0.002990 -0.002990 4.928716 -0.045926 6 C -0.045928 -0.002989 0.003862 -0.002991 -0.045926 4.928709 7 H 0.003862 -0.000192 0.000010 0.000010 0.390121 -0.002991 8 H -0.002990 0.000010 -0.000389 0.003156 0.390121 -0.002989 9 H -0.002989 0.000010 0.003155 -0.000389 0.390122 0.003862 10 H -0.002989 -0.000389 0.000011 0.003156 -0.002990 0.390122 11 H 0.003862 0.000010 -0.000192 0.000010 -0.002990 0.390122 12 H -0.002990 0.003155 0.000010 -0.000389 0.003862 0.390122 13 N 0.240687 -0.028840 -0.028837 -0.028838 0.240689 0.240684 14 C -0.045924 -0.002990 -0.002990 0.003862 -0.045925 -0.045925 15 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 -0.002989 16 H -0.002990 -0.000389 0.003155 0.000010 -0.002989 0.003862 17 H -0.002989 0.003155 -0.000389 0.000010 0.003862 -0.002991 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.002989 -0.002989 0.003862 -0.002990 2 H -0.000192 0.000010 0.000010 -0.000389 0.000010 0.003155 3 H 0.000010 -0.000389 0.003155 0.000011 -0.000192 0.000010 4 H 0.000010 0.003156 -0.000389 0.003156 0.000010 -0.000389 5 C 0.390121 0.390121 0.390122 -0.002990 -0.002990 0.003862 6 C -0.002991 -0.002989 0.003862 0.390122 0.390122 0.390122 7 H 0.499895 -0.023036 -0.023036 -0.000389 0.003156 0.000010 8 H -0.023036 0.499894 -0.023036 0.003155 -0.000389 0.000010 9 H -0.023036 -0.023036 0.499894 0.000010 0.000011 -0.000192 10 H -0.000389 0.003155 0.000010 0.499896 -0.023036 -0.023036 11 H 0.003156 -0.000389 0.000011 -0.023036 0.499898 -0.023037 12 H 0.000010 0.000010 -0.000192 -0.023036 -0.023037 0.499898 13 N -0.028839 -0.028838 -0.028839 -0.028838 -0.028839 -0.028839 14 C -0.002990 0.003862 -0.002990 0.003862 -0.002990 -0.002990 15 H 0.003156 0.000010 -0.000389 0.000010 0.003155 -0.000389 16 H -0.000389 0.000010 0.003155 -0.000192 0.000010 0.000011 17 H 0.000010 -0.000192 0.000010 0.000010 -0.000389 0.003156 13 14 15 16 17 1 C 0.240687 -0.045924 0.003862 -0.002990 -0.002989 2 H -0.028840 -0.002990 0.000010 -0.000389 0.003155 3 H -0.028837 -0.002990 0.000010 0.003155 -0.000389 4 H -0.028838 0.003862 -0.000192 0.000010 0.000010 5 C 0.240689 -0.045925 -0.002990 -0.002989 0.003862 6 C 0.240684 -0.045925 -0.002989 0.003862 -0.002991 7 H -0.028839 -0.002990 0.003156 -0.000389 0.000010 8 H -0.028838 0.003862 0.000010 0.000010 -0.000192 9 H -0.028839 -0.002990 -0.000389 0.003155 0.000010 10 H -0.028838 0.003862 0.000010 -0.000192 0.000010 11 H -0.028839 -0.002990 0.003155 0.000010 -0.000389 12 H -0.028839 -0.002990 -0.000389 0.000011 0.003156 13 N 6.780311 0.240689 -0.028839 -0.028837 -0.028839 14 C 0.240689 4.928710 0.390122 0.390122 0.390122 15 H -0.028839 0.390122 0.499898 -0.023037 -0.023036 16 H -0.028837 0.390122 -0.023037 0.499893 -0.023036 17 H -0.028839 0.390122 -0.023036 -0.023036 0.499895 Mulliken atomic charges: 1 1 C -0.195638 2 H 0.181629 3 H 0.181630 4 H 0.181628 5 C -0.195643 6 C -0.195629 7 H 0.181629 8 H 0.181631 9 H 0.181630 10 H 0.181627 11 H 0.181626 12 H 0.181626 13 N -0.396997 14 C -0.195638 15 H 0.181628 16 H 0.181631 17 H 0.181629 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349249 5 C 0.349247 6 C 0.349251 13 N -0.396997 14 C 0.349250 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 447.1195 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8376 YY= -25.8377 ZZ= -25.8378 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= -0.5481 YYY= -0.9441 ZZZ= 0.8422 XYY= 0.5038 XXY= 0.3789 XXZ= -0.7236 XZZ= 0.0443 YZZ= 0.5651 YYZ= -0.1190 XYZ= -0.1641 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.5668 YYYY= -169.6731 ZZZZ= -170.9342 XXXY= 1.0033 XXXZ= 2.9755 YYYX= -2.6089 YYYZ= -0.3682 ZZZX= -0.8606 ZZZY= 3.9545 XXYY= -59.3765 XXZZ= -58.1143 YYZZ= -60.0058 XXYZ= -3.5865 YYXZ= -2.1150 ZZXY= 1.6060 N-N= 2.130904865193D+02 E-N=-9.116416476505D+02 KE= 2.120121228987D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\25 -Feb-2013\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine\\Title Card Required\\1,1\C,-2.1261828179,-0.2196074451, 0.011172979\H,-2.489609279,0.8081803983,0.0167437655\H,-2.4894588022,- 0.7396053623,-0.8754445692\H,-2.4581429981,-0.7382139679,0.9107880051\ C,-0.0994731771,-1.6220729771,-0.0230801388\C,-0.099723647,0.513560623 8,1.2076320568\H,0.9902959732,-1.5998766536,-0.0422361876\H,-0.4471224 945,-2.1296892218,0.8768789568\H,-0.4784899946,-2.1312974801,-0.909361 0807\H,-0.447598886,-0.0105004408,2.0980252812\H,0.9900539042,0.518968 0018,1.1790738938\H,-0.4786995448,1.5357225654,1.203669769\N,-0.617075 6675,-0.2041920057,-0.0152844208\C,-0.1428875829,0.5113516311,-1.25685 8258\H,0.9472220473,0.5169867784,-1.2663596863\H,-0.5214941603,-0.0144 280121,-2.1335951027\H,-0.5217271929,1.5334595578,-1.2415845731\\Versi on=EM64L-G09RevC.01\State=1-A\HF=-214.1812725\RMSD=3.705e-09\RMSF=3.18 3e-06\Dipole=-0.0000001,-0.0000048,-0.0000071\Quadrupole=0.0000261,-0. 0000132,-0.0000129,0.0000202,-0.0000316,-0.0000341\PG=C01 [X(C4H12N1)] \\@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 32 minutes 58.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 14:53:29 2013.