Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86483/Gau-6825.inp" -scrdir="/home/scan-user-1/run/86483/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6826. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6346548.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- NMe4 Optimisation ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.19512 0.07317 0. C 0.29489 0.76613 -1.20025 H -0.06336 1.77437 -1.20123 H 1.36488 0.76781 -1.19927 H -0.06019 0.2606 -2.0739 C 0.29489 0.76613 1.20025 H -0.06142 1.77506 1.20004 H -0.06213 0.26197 2.0739 H 1.36489 0.76575 1.20046 C -1.66512 0.07319 0. H -2.02179 -0.43096 -0.8738 H -2.02179 -0.43146 0.87351 H -2.02178 1.082 0.00029 C 0.29486 -1.31276 0. H 1.36486 -1.31278 -0.00023 H -0.06162 -1.8171 0.87377 H -0.062 -1.81723 -0.87354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 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(2,1,6) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 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(6,1,2,3) -60.1111 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 59.8889 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 179.8889 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 59.8889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 179.8889 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.1111 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 179.8889 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -60.1111 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 59.8889 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9761 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9761 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0239 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0239 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 59.9761 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 179.9761 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 179.9761 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0239 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 59.9761 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 59.9834 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 179.9834 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0166 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.9834 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0166 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 59.9834 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0166 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9834 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9834 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.9869 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 179.9869 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0131 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.0132 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 59.9869 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.9869 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 179.9869 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0131 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 59.9869 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 7 0 -0.195122 0.073171 0.000000 2 6 0 0.294887 0.766129 -1.200250 3 1 0 -0.063364 1.774373 -1.201229 4 1 0 1.364885 0.767810 -1.199272 5 1 0 -0.060188 0.260602 -2.073900 6 6 0 0.294887 0.766129 1.200250 7 1 0 -0.061424 1.775060 1.200040 8 1 0 -0.062130 0.261973 2.073901 9 1 0 1.364886 0.765752 1.200461 10 6 0 -1.665122 0.073189 0.000000 11 1 0 -2.021795 -0.430956 -0.873798 12 1 0 -2.021795 -0.431463 0.873505 13 1 0 -2.021776 1.081999 0.000292 14 6 0 0.294861 -1.312765 0.000000 15 1 0 1.364861 -1.312777 -0.000232 16 1 0 -0.061623 -1.817096 0.873767 17 1 0 -0.062000 -1.817230 -0.873536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 2.629068 2.627281 3.331921 7 H 2.086720 2.627983 2.401270 2.967425 3.607252 8 H 2.086720 3.331922 3.607469 3.606370 4.147802 9 H 2.086720 2.628367 2.970746 2.399734 3.606585 10 C 1.470000 2.400500 2.627281 3.331920 2.629068 11 H 2.086720 2.628040 2.967513 3.607294 2.401333 12 H 2.086720 3.331921 3.606339 4.147802 3.607500 13 H 2.086720 2.628308 2.399669 3.606542 2.970656 14 C 1.470000 2.400500 3.331920 2.629067 2.627281 15 H 2.086720 2.628068 3.607314 2.401363 2.967556 16 H 2.086720 3.331921 4.147802 3.607514 3.606324 17 H 2.086720 2.628280 3.606521 2.970612 2.399639 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 2.628366 2.627982 3.331921 0.000000 11 H 3.331921 3.606988 3.606850 4.147803 1.070000 12 H 2.628307 2.969582 2.400435 3.606914 1.070000 13 H 2.628041 2.400564 2.968587 3.606924 1.070000 14 C 2.400500 3.331921 2.628366 2.627982 2.400500 15 H 2.628279 3.606894 2.969540 2.400405 3.331921 16 H 2.628068 3.606943 2.400594 2.968629 2.628280 17 H 3.331921 4.147802 3.607003 3.606835 2.628069 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.628308 2.628041 3.331922 0.000000 15 H 3.606960 3.606878 4.147803 1.070000 0.000000 16 H 2.969451 2.400469 3.606925 1.070000 1.747303 17 H 2.400531 2.968720 3.606913 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.836118 -0.162532 -1.198077 3 1 0 1.608587 0.577867 -1.197045 4 1 0 1.276680 -1.137622 -1.195953 5 1 0 0.231691 -0.046147 -2.073304 6 6 0 0.829869 -0.162532 1.202415 7 1 0 1.603759 0.576380 1.204219 8 1 0 0.221346 -0.043814 2.074484 9 1 0 1.268556 -1.138468 1.203767 10 6 0 -0.603140 1.340567 -0.001570 11 1 0 -1.206962 1.458976 -0.876943 12 1 0 -1.211973 1.458769 0.870353 13 1 0 0.170497 2.079743 0.000736 14 6 0 -1.062848 -1.015503 -0.002767 15 1 0 -0.623827 -1.991290 -0.001856 16 1 0 -1.671313 -0.897342 0.869419 17 1 0 -1.667041 -0.897053 -0.877879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474549 4.8474545 4.8474530 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 218.1374627697 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.47D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.174462615 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0073 ********************************************************************** 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 -- -14.65022 -10.40823 -10.40823 -10.40823 -10.40821 Alpha occ. eigenvalues -- -1.22489 -0.94124 -0.94123 -0.94123 -0.81563 Alpha occ. eigenvalues -- -0.71396 -0.71396 -0.71395 -0.63076 -0.63076 Alpha occ. eigenvalues -- -0.58698 -0.58698 -0.58698 -0.58398 -0.58397 Alpha occ. eigenvalues -- -0.58397 Alpha virt. eigenvalues -- -0.12784 -0.06100 -0.06100 -0.06100 -0.05373 Alpha virt. eigenvalues -- -0.01826 -0.01825 -0.01825 -0.00774 -0.00773 Alpha virt. eigenvalues -- 0.00507 0.00507 0.00507 0.04654 0.04654 Alpha virt. eigenvalues -- 0.04654 0.29299 0.29300 0.29549 0.29550 Alpha virt. eigenvalues -- 0.29550 0.39333 0.44903 0.44904 0.44904 Alpha virt. eigenvalues -- 0.55884 0.55884 0.55885 0.62451 0.62451 Alpha virt. eigenvalues -- 0.62451 0.68383 0.68383 0.68383 0.71205 Alpha virt. eigenvalues -- 0.73304 0.73304 0.73306 0.73879 0.74024 Alpha virt. eigenvalues -- 0.74024 0.79368 0.79368 0.79368 1.03241 Alpha virt. eigenvalues -- 1.03241 1.30449 1.30449 1.30451 1.31207 Alpha virt. eigenvalues -- 1.31207 1.31208 1.61250 1.64394 1.64395 Alpha virt. eigenvalues -- 1.64948 1.64948 1.64948 1.72186 1.72186 Alpha virt. eigenvalues -- 1.72188 1.83190 1.83190 1.83190 1.84446 Alpha virt. eigenvalues -- 1.91142 1.91142 1.91143 1.92142 1.94382 Alpha virt. eigenvalues -- 1.94382 1.94382 1.96088 1.96089 2.10462 Alpha virt. eigenvalues -- 2.10462 2.10462 2.23796 2.23796 2.23797 Alpha virt. eigenvalues -- 2.44541 2.44541 2.45869 2.45869 2.45870 Alpha virt. eigenvalues -- 2.51566 2.51566 2.51566 2.51999 2.70554 Alpha virt. eigenvalues -- 2.70554 2.70555 2.77412 2.77412 2.82424 Alpha virt. eigenvalues -- 2.82424 2.82424 3.02067 3.08736 3.08736 Alpha virt. eigenvalues -- 3.08736 3.24131 3.24131 3.24131 3.27590 Alpha virt. eigenvalues -- 3.27590 3.27591 3.38647 3.38648 4.02691 Alpha virt. eigenvalues -- 4.34126 4.34672 4.34672 4.34673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.722843 0.253292 -0.029901 -0.029901 -0.029904 0.253298 2 C 0.253292 4.926763 0.394206 0.394201 0.394204 -0.051604 3 H -0.029901 0.394206 0.498110 -0.023459 -0.023458 -0.003626 4 H -0.029901 0.394201 -0.023459 0.498111 -0.023455 -0.003625 5 H -0.029904 0.394204 -0.023458 -0.023455 0.498095 0.004622 6 C 0.253298 -0.051604 -0.003626 -0.003625 0.004622 4.926770 7 H -0.029904 -0.003614 0.003415 -0.000499 0.000028 0.394206 8 H -0.029904 0.004622 0.000026 0.000029 -0.000246 0.394203 9 H -0.029898 -0.003637 -0.000493 0.003424 0.000027 0.394201 10 C 0.253308 -0.051611 -0.003626 0.004622 -0.003626 -0.051613 11 H -0.029903 -0.003615 -0.000499 0.000028 0.003414 0.004622 12 H -0.029899 0.004622 0.000029 -0.000246 0.000026 -0.003630 13 H -0.029897 -0.003637 0.003425 0.000027 -0.000493 -0.003623 14 C 0.253283 -0.051579 0.004621 -0.003626 -0.003626 -0.051580 15 H -0.029908 -0.003615 0.000028 0.003412 -0.000499 -0.003629 16 H -0.029901 0.004621 -0.000246 0.000027 0.000029 -0.003623 17 H -0.029900 -0.003638 0.000028 -0.000494 0.003424 0.004621 7 8 9 10 11 12 1 N -0.029904 -0.029904 -0.029898 0.253308 -0.029903 -0.029899 2 C -0.003614 0.004622 -0.003637 -0.051611 -0.003615 0.004622 3 H 0.003415 0.000026 -0.000493 -0.003626 -0.000499 0.000029 4 H -0.000499 0.000029 0.003424 0.004622 0.000028 -0.000246 5 H 0.000028 -0.000246 0.000027 -0.003626 0.003414 0.000026 6 C 0.394206 0.394203 0.394201 -0.051613 0.004622 -0.003630 7 H 0.498107 -0.023458 -0.023459 -0.003628 0.000027 -0.000495 8 H -0.023458 0.498094 -0.023454 -0.003623 0.000028 0.003419 9 H -0.023459 -0.023454 0.498109 0.004621 -0.000246 0.000028 10 C -0.003628 -0.003623 0.004621 4.926783 0.394204 0.394203 11 H 0.000027 0.000028 -0.000246 0.394204 0.498111 -0.023461 12 H -0.000495 0.003419 0.000028 0.394203 -0.023461 0.498110 13 H 0.003419 -0.000497 0.000028 0.394206 -0.023456 -0.023455 14 C 0.004622 -0.003629 -0.003624 -0.051602 -0.003627 -0.003622 15 H 0.000028 -0.000496 0.003418 0.004622 0.000027 0.000028 16 H 0.000028 0.003418 -0.000497 -0.003629 -0.000496 0.003420 17 H -0.000246 0.000028 0.000028 -0.003623 0.003419 -0.000497 13 14 15 16 17 1 N -0.029897 0.253283 -0.029908 -0.029901 -0.029900 2 C -0.003637 -0.051579 -0.003615 0.004621 -0.003638 3 H 0.003425 0.004621 0.000028 -0.000246 0.000028 4 H 0.000027 -0.003626 0.003412 0.000027 -0.000494 5 H -0.000493 -0.003626 -0.000499 0.000029 0.003424 6 C -0.003623 -0.051580 -0.003629 -0.003623 0.004621 7 H 0.003419 0.004622 0.000028 0.000028 -0.000246 8 H -0.000497 -0.003629 -0.000496 0.003418 0.000028 9 H 0.000028 -0.003624 0.003418 -0.000497 0.000028 10 C 0.394206 -0.051602 0.004622 -0.003629 -0.003623 11 H -0.023456 -0.003627 0.000027 -0.000496 0.003419 12 H -0.023455 -0.003622 0.000028 0.003420 -0.000497 13 H 0.498091 0.004621 -0.000246 0.000028 0.000028 14 C 0.004621 4.926719 0.394200 0.394205 0.394205 15 H -0.000246 0.394200 0.498104 -0.023458 -0.023458 16 H 0.000028 0.394205 -0.023458 0.498116 -0.023460 17 H 0.000028 0.394205 -0.023458 -0.023460 0.498117 Mulliken charges: 1 1 N -0.377204 2 C -0.199982 3 H 0.181420 4 H 0.181424 5 H 0.181439 6 C -0.199990 7 H 0.181424 8 H 0.181440 9 H 0.181424 10 C -0.199987 11 H 0.181423 12 H 0.181421 13 H 0.181432 14 C -0.199962 15 H 0.181440 16 H 0.181419 17 H 0.181418 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.377204 2 C 0.344301 6 C 0.344298 10 C 0.344289 14 C 0.344316 Electronic spatial extent (au): = 429.7056 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9621 YY= -25.9620 ZZ= -25.9619 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0001 YY= 0.0000 ZZ= 0.0001 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1145 YYY= 0.5841 ZZZ= 0.0079 XYY= -0.9154 XXY= -0.3818 XXZ= -0.0062 XZZ= 1.0300 YZZ= -0.2020 YYZ= -0.0016 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.7829 YYYY= -163.5748 ZZZZ= -164.1855 XXXY= 3.1391 XXXZ= -0.0406 YYYX= -1.4783 YYYZ= -0.0102 ZZZX= 0.0219 ZZZY= -0.0065 XXYY= -52.7122 XXZZ= -52.1013 YYZZ= -60.3077 XXYZ= 0.0167 YYXZ= 0.0187 ZZXY= -1.6604 N-N= 2.181374627697D+02 E-N=-9.219251698769D+02 KE= 2.126138947873D+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 7 -0.000000553 0.000005421 -0.000005557 2 6 0.003406749 0.004787400 -0.008248575 3 1 -0.004995555 0.013831742 0.000081785 4 1 0.014707501 -0.000057572 0.000121296 5 1 -0.004962734 -0.007049852 -0.011944384 6 6 0.003398893 0.004790890 0.008244627 7 1 -0.004976458 0.013843765 -0.000088520 8 1 -0.004981318 -0.007035870 0.011945357 9 1 0.014706403 -0.000077522 -0.000109314 10 6 -0.010136983 -0.000078030 -0.000000819 11 1 -0.004784245 -0.006912231 -0.012059456 12 1 -0.004785059 -0.006917760 0.012053534 13 1 -0.004769745 0.013918155 0.000002318 14 6 0.003323473 -0.009574442 0.000005342 15 1 0.014718191 0.000136928 -0.000004392 16 1 -0.004929795 -0.006806731 0.012063159 17 1 -0.004938765 -0.006804291 -0.012056402 ------------------------------------------------------------------- Cartesian Forces: Max 0.014718191 RMS 0.007678982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024476032 RMS 0.007802097 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 --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.14614 0.14614 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 0.35740 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.31994810D-02 EMin= 7.65814463D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03579694 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00001372 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02447 0.00000 0.06602 0.06602 2.84392 R2 2.77790 0.02447 0.00000 0.06603 0.06603 2.84393 R3 2.77790 0.02448 0.00000 0.06604 0.06604 2.84394 R4 2.77790 0.02445 0.00000 0.06599 0.06599 2.84388 R5 2.02201 0.01471 0.00000 0.03815 0.03815 2.06016 R6 2.02201 0.01471 0.00000 0.03815 0.03815 2.06016 R7 2.02201 0.01473 0.00000 0.03821 0.03821 2.06022 R8 2.02201 0.01471 0.00000 0.03816 0.03816 2.06017 R9 2.02201 0.01473 0.00000 0.03821 0.03821 2.06022 R10 2.02201 0.01471 0.00000 0.03815 0.03815 2.06016 R11 2.02201 0.01470 0.00000 0.03813 0.03813 2.06014 R12 2.02201 0.01470 0.00000 0.03813 0.03813 2.06013 R13 2.02201 0.01471 0.00000 0.03816 0.03816 2.06017 R14 2.02201 0.01472 0.00000 0.03818 0.03818 2.06019 R15 2.02201 0.01470 0.00000 0.03814 0.03814 2.06014 R16 2.02201 0.01470 0.00000 0.03813 0.03813 2.06013 A1 1.91063 0.00004 0.00000 0.00027 0.00027 1.91091 A2 1.91063 -0.00002 0.00000 -0.00009 -0.00009 1.91054 A3 1.91063 -0.00002 0.00000 -0.00018 -0.00018 1.91045 A4 1.91063 -0.00002 0.00000 -0.00009 -0.00009 1.91055 A5 1.91063 -0.00002 0.00000 -0.00018 -0.00018 1.91045 A6 1.91063 0.00004 0.00000 0.00027 0.00027 1.91090 A7 1.91063 -0.00011 0.00000 -0.00063 -0.00063 1.91000 A8 1.91063 -0.00013 0.00000 -0.00073 -0.00073 1.90990 A9 1.91063 -0.00016 0.00000 -0.00095 -0.00095 1.90968 A10 1.91063 0.00014 0.00000 0.00089 0.00089 1.91152 A11 1.91063 0.00013 0.00000 0.00067 0.00067 1.91130 A12 1.91063 0.00014 0.00000 0.00076 0.00076 1.91139 A13 1.91063 -0.00010 0.00000 -0.00058 -0.00058 1.91005 A14 1.91063 -0.00016 0.00000 -0.00096 -0.00096 1.90967 A15 1.91063 -0.00013 0.00000 -0.00074 -0.00074 1.90989 A16 1.91063 0.00012 0.00000 0.00065 0.00065 1.91129 A17 1.91063 0.00013 0.00000 0.00088 0.00088 1.91151 A18 1.91063 0.00014 0.00000 0.00075 0.00075 1.91138 A19 1.91063 -0.00011 0.00000 -0.00062 -0.00062 1.91002 A20 1.91063 -0.00011 0.00000 -0.00060 -0.00060 1.91004 A21 1.91063 -0.00016 0.00000 -0.00104 -0.00104 1.90959 A22 1.91063 0.00014 0.00000 0.00103 0.00103 1.91166 A23 1.91063 0.00012 0.00000 0.00061 0.00061 1.91124 A24 1.91063 0.00012 0.00000 0.00062 0.00062 1.91125 A25 1.91063 -0.00015 0.00000 -0.00095 -0.00095 1.90969 A26 1.91063 -0.00013 0.00000 -0.00069 -0.00070 1.90994 A27 1.91063 -0.00014 0.00000 -0.00075 -0.00075 1.90988 A28 1.91063 0.00013 0.00000 0.00066 0.00066 1.91129 A29 1.91063 0.00013 0.00000 0.00066 0.00066 1.91130 A30 1.91063 0.00016 0.00000 0.00107 0.00107 1.91170 D1 -1.04914 -0.00001 0.00000 -0.00013 -0.00013 -1.04927 D2 1.04526 0.00001 0.00000 0.00012 0.00012 1.04538 D3 3.13965 0.00000 0.00000 0.00002 0.00002 3.13967 D4 1.04526 -0.00002 0.00000 -0.00013 -0.00013 1.04513 D5 3.13965 0.00000 0.00000 0.00013 0.00013 3.13978 D6 -1.04914 -0.00001 0.00000 0.00002 0.00002 -1.04911 D7 3.13965 0.00001 0.00000 0.00003 0.00003 3.13969 D8 -1.04914 0.00002 0.00000 0.00029 0.00029 -1.04885 D9 1.04526 0.00002 0.00000 0.00018 0.00018 1.04544 D10 1.04678 0.00002 0.00000 0.00044 0.00044 1.04722 D11 3.14118 0.00001 0.00000 0.00029 0.00029 3.14147 D12 -1.04761 0.00000 0.00000 0.00017 0.00017 -1.04745 D13 -1.04761 0.00003 0.00000 0.00043 0.00043 -1.04718 D14 1.04678 0.00002 0.00000 0.00029 0.00029 1.04707 D15 3.14118 0.00001 0.00000 0.00016 0.00017 3.14134 D16 3.14118 0.00000 0.00000 0.00027 0.00027 3.14145 D17 -1.04761 -0.00001 0.00000 0.00013 0.00013 -1.04748 D18 1.04678 -0.00002 0.00000 0.00000 0.00000 1.04678 D19 1.04691 -0.00003 0.00000 -0.00036 -0.00036 1.04655 D20 3.14130 0.00000 0.00000 0.00016 0.00016 3.14146 D21 -1.04749 -0.00001 0.00000 -0.00009 -0.00009 -1.04758 D22 3.14130 0.00000 0.00000 -0.00013 -0.00013 3.14117 D23 -1.04749 0.00003 0.00000 0.00038 0.00038 -1.04711 D24 1.04691 0.00002 0.00000 0.00014 0.00014 1.04704 D25 -1.04749 -0.00002 0.00000 -0.00025 -0.00025 -1.04773 D26 1.04691 0.00002 0.00000 0.00027 0.00027 1.04718 D27 3.14130 0.00000 0.00000 0.00002 0.00002 3.14133 D28 1.04697 0.00001 0.00000 0.00000 0.00000 1.04697 D29 3.14136 0.00000 0.00000 -0.00020 -0.00020 3.14117 D30 -1.04743 0.00003 0.00000 0.00022 0.00022 -1.04720 D31 -1.04743 -0.00001 0.00000 -0.00011 -0.00011 -1.04754 D32 1.04697 -0.00003 0.00000 -0.00031 -0.00031 1.04666 D33 3.14136 0.00000 0.00000 0.00011 0.00011 3.14147 D34 3.14136 0.00000 0.00000 -0.00006 -0.00006 3.14130 D35 -1.04743 -0.00002 0.00000 -0.00026 -0.00026 -1.04768 D36 1.04697 0.00001 0.00000 0.00017 0.00017 1.04713 Item Value Threshold Converged? Maximum Force 0.024476 0.000450 NO RMS Force 0.007802 0.000300 NO Maximum Displacement 0.084029 0.001800 NO RMS Displacement 0.035789 0.001200 NO Predicted change in Energy=-6.830226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195157 0.073171 0.000000 2 6 0 0.306460 0.782418 -1.228895 3 1 0 -0.058920 1.809553 -1.229461 4 1 0 1.396647 0.783555 -1.227340 5 1 0 -0.055922 0.266571 -2.118366 6 6 0 0.306430 0.782444 1.228897 7 1 0 -0.057203 1.810205 1.228430 8 1 0 -0.057694 0.267820 2.118367 9 1 0 1.396617 0.781735 1.228427 10 6 0 -1.700106 0.073348 -0.000025 11 1 0 -2.062910 -0.440168 -0.890622 12 1 0 -2.062960 -0.440641 0.890276 13 1 0 -2.062313 1.101614 0.000233 14 6 0 0.306694 -1.345605 0.000022 15 1 0 1.396897 -1.344411 -0.000257 16 1 0 -0.056586 -1.858790 0.890619 17 1 0 -0.057045 -1.858921 -0.890306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504936 0.000000 3 H 2.131937 1.090187 0.000000 4 H 2.131866 1.090189 1.780829 0.000000 5 H 2.131728 1.090220 1.780717 1.780774 0.000000 6 C 1.504941 2.457792 2.689230 2.687318 3.406112 7 H 2.131985 2.688316 2.457892 3.032903 3.685628 8 H 2.131729 3.406110 3.685769 3.684407 4.236734 9 H 2.131863 2.688284 3.035821 2.455767 3.684601 10 C 1.504949 2.457481 2.686896 3.405962 2.688503 11 H 2.131953 2.687575 3.031836 3.685026 2.456591 12 H 2.131967 3.406011 3.684133 4.236961 3.685144 13 H 2.131658 2.687699 2.454976 3.684088 3.035023 14 C 1.504919 2.457380 3.405924 2.688445 2.686666 15 H 2.131707 2.687378 3.684811 2.456414 3.031886 16 H 2.131872 3.405894 4.236918 3.685054 3.683904 17 H 2.131830 2.687648 3.684118 3.034714 2.454761 6 7 8 9 10 6 C 0.000000 7 H 1.090194 0.000000 8 H 1.090221 1.780713 0.000000 9 H 1.090187 1.780827 1.780765 0.000000 10 C 2.457490 2.687918 2.687550 3.405965 0.000000 11 H 3.406012 3.684755 3.684584 4.236950 1.090179 12 H 2.687864 3.033762 2.455853 3.684728 1.090176 13 H 2.687458 2.455816 3.033184 3.684424 1.090195 14 C 2.457382 3.405957 2.687621 2.687468 2.457779 15 H 2.687648 3.684519 3.033759 2.455638 3.406094 16 H 2.687439 3.684514 2.455573 3.032867 2.688412 17 H 3.405869 4.236924 3.684446 3.684457 2.688106 11 12 13 14 15 11 H 0.000000 12 H 1.780899 0.000000 13 H 1.780650 1.780654 0.000000 14 C 2.688510 2.688266 3.406035 0.000000 15 H 3.685197 3.685168 4.236647 1.090204 0.000000 16 H 3.034904 2.456966 3.685067 1.090180 1.780691 17 H 2.456899 3.034087 3.684959 1.090176 1.780690 16 17 16 H 0.000000 17 H 1.780924 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 7 0 0.000014 0.000024 -0.000005 2 6 0 1.033435 -0.657712 0.874212 3 1 0 1.424167 0.070819 1.584902 4 1 0 0.576173 -1.485997 1.415845 5 1 0 1.847142 -1.033469 0.253514 6 6 0 -1.125383 0.516971 0.855037 7 1 0 -0.735324 1.244495 1.567136 8 1 0 -1.873223 0.993282 0.220653 9 1 0 -1.581293 -0.313093 1.395082 10 6 0 0.629782 1.145212 -0.746202 11 1 0 1.445192 0.770260 -1.365076 12 1 0 -0.119173 1.621232 -1.379412 13 1 0 1.018723 1.872218 -0.032962 14 6 0 -0.537844 -1.004489 -0.983083 15 1 0 -0.993489 -1.833638 -0.441378 16 1 0 -1.286694 -0.527650 -1.615808 17 1 0 0.277768 -1.378513 -1.602249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6319890 4.6319704 4.6306234 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3612301018 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.691032 0.207712 0.677836 0.140957 Ang= 92.58 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DSYEVD-2 returned Info= 203 IAlg= 4 N= 135 NDim= 135 NE2= 6796038 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181106740 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000061097 -0.000036751 -0.000013865 2 6 0.001567857 0.002238958 -0.003878887 3 1 -0.000672607 -0.000052402 0.001077918 4 1 0.000131333 -0.000642607 0.001129263 5 1 -0.000618547 -0.000893526 0.000606658 6 6 0.001561963 0.002227268 0.003921544 7 1 -0.000625381 -0.000058633 -0.001074430 8 1 -0.000618843 -0.000914033 -0.000633034 9 1 0.000130933 -0.000615497 -0.001111875 10 6 -0.004781995 0.000052853 0.000017262 11 1 0.001145864 -0.000292819 -0.000489549 12 1 0.001174721 -0.000347536 0.000463361 13 1 0.001133641 0.000560637 -0.000023419 14 6 0.001665871 -0.004650179 0.000026748 15 1 0.000108188 0.001310707 -0.000039162 16 1 -0.000698328 0.001070919 0.000472637 17 1 -0.000665768 0.001042642 -0.000451170 ------------------------------------------------------------------- Cartesian Forces: Max 0.004781995 RMS 0.001485356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001428385 RMS 0.000774094 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= -6.64D-03 DEPred=-6.83D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6063D-01 Trust test= 9.73D-01 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05171 Eigenvalues --- 0.05172 0.05173 0.06071 0.06071 0.06072 Eigenvalues --- 0.06072 0.06074 0.06074 0.06074 0.06074 Eigenvalues --- 0.14611 0.14617 0.15697 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35286 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38514 RFO step: Lambda=-2.87544226D-04 EMin= 7.65812176D-03 Quartic linear search produced a step of 0.03721. Iteration 1 RMS(Cart)= 0.00517094 RMS(Int)= 0.00004381 Iteration 2 RMS(Cart)= 0.00004606 RMS(Int)= 0.00002158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84392 0.00131 0.00246 0.00289 0.00535 2.84927 R2 2.84393 0.00135 0.00246 0.00301 0.00546 2.84939 R3 2.84394 0.00133 0.00246 0.00294 0.00540 2.84934 R4 2.84388 0.00129 0.00246 0.00284 0.00529 2.84918 R5 2.06016 0.00017 0.00142 -0.00005 0.00137 2.06153 R6 2.06016 0.00013 0.00142 -0.00016 0.00126 2.06142 R7 2.06022 0.00014 0.00142 -0.00015 0.00127 2.06149 R8 2.06017 0.00015 0.00142 -0.00010 0.00132 2.06149 R9 2.06022 0.00012 0.00142 -0.00020 0.00122 2.06144 R10 2.06016 0.00013 0.00142 -0.00016 0.00126 2.06142 R11 2.06014 0.00015 0.00142 -0.00010 0.00132 2.06146 R12 2.06013 0.00015 0.00142 -0.00011 0.00131 2.06144 R13 2.06017 0.00015 0.00142 -0.00010 0.00132 2.06149 R14 2.06019 0.00011 0.00142 -0.00023 0.00119 2.06138 R15 2.06014 0.00012 0.00142 -0.00020 0.00122 2.06136 R16 2.06013 0.00010 0.00142 -0.00025 0.00117 2.06130 A1 1.91091 -0.00003 0.00001 -0.00009 -0.00008 1.91083 A2 1.91054 0.00000 0.00000 0.00006 0.00006 1.91060 A3 1.91045 0.00004 -0.00001 0.00032 0.00032 1.91077 A4 1.91055 0.00004 0.00000 0.00028 0.00028 1.91083 A5 1.91045 -0.00001 -0.00001 -0.00010 -0.00010 1.91035 A6 1.91090 -0.00005 0.00001 -0.00049 -0.00048 1.91042 A7 1.91000 -0.00129 -0.00002 -0.00829 -0.00835 1.90165 A8 1.90990 -0.00137 -0.00003 -0.00887 -0.00893 1.90097 A9 1.90968 -0.00126 -0.00004 -0.00816 -0.00823 1.90145 A10 1.91152 0.00132 0.00003 0.00854 0.00853 1.92006 A11 1.91130 0.00128 0.00002 0.00835 0.00834 1.91964 A12 1.91139 0.00131 0.00003 0.00838 0.00837 1.91976 A13 1.91005 -0.00126 -0.00002 -0.00810 -0.00816 1.90190 A14 1.90967 -0.00130 -0.00004 -0.00839 -0.00846 1.90121 A15 1.90989 -0.00133 -0.00003 -0.00867 -0.00874 1.90115 A16 1.91129 0.00130 0.00002 0.00854 0.00853 1.91981 A17 1.91151 0.00128 0.00003 0.00819 0.00819 1.91970 A18 1.91138 0.00131 0.00003 0.00838 0.00837 1.91975 A19 1.91002 -0.00132 -0.00002 -0.00862 -0.00868 1.90133 A20 1.91004 -0.00135 -0.00002 -0.00877 -0.00883 1.90121 A21 1.90959 -0.00128 -0.00004 -0.00812 -0.00820 1.90139 A22 1.91166 0.00130 0.00004 0.00816 0.00816 1.91982 A23 1.91124 0.00130 0.00002 0.00840 0.00839 1.91963 A24 1.91125 0.00134 0.00002 0.00891 0.00889 1.92014 A25 1.90969 -0.00133 -0.00004 -0.00848 -0.00856 1.90113 A26 1.90994 -0.00143 -0.00003 -0.00926 -0.00933 1.90060 A27 1.90988 -0.00135 -0.00003 -0.00881 -0.00888 1.90101 A28 1.91129 0.00139 0.00002 0.00914 0.00912 1.92041 A29 1.91130 0.00134 0.00002 0.00875 0.00873 1.92003 A30 1.91170 0.00136 0.00004 0.00862 0.00861 1.92031 D1 -1.04927 -0.00002 0.00000 -0.00108 -0.00108 -1.05035 D2 1.04538 -0.00002 0.00000 -0.00111 -0.00110 1.04428 D3 3.13967 -0.00003 0.00000 -0.00125 -0.00125 3.13843 D4 1.04513 0.00002 0.00000 -0.00074 -0.00075 1.04438 D5 3.13978 0.00002 0.00000 -0.00078 -0.00077 3.13901 D6 -1.04911 0.00001 0.00000 -0.00091 -0.00091 -1.05003 D7 3.13969 -0.00002 0.00000 -0.00110 -0.00110 3.13859 D8 -1.04885 -0.00002 0.00001 -0.00113 -0.00112 -1.04997 D9 1.04544 -0.00003 0.00001 -0.00127 -0.00126 1.04418 D10 1.04722 -0.00001 0.00002 0.00063 0.00065 1.04787 D11 3.14147 0.00001 0.00001 0.00101 0.00102 -3.14069 D12 -1.04745 0.00000 0.00001 0.00086 0.00086 -1.04659 D13 -1.04718 -0.00002 0.00002 0.00044 0.00045 -1.04673 D14 1.04707 0.00000 0.00001 0.00081 0.00082 1.04790 D15 3.14134 -0.00001 0.00001 0.00066 0.00066 -3.14118 D16 3.14145 0.00002 0.00001 0.00092 0.00093 -3.14081 D17 -1.04748 0.00004 0.00000 0.00130 0.00130 -1.04618 D18 1.04678 0.00003 0.00000 0.00114 0.00114 1.04792 D19 1.04655 0.00002 -0.00001 -0.00065 -0.00067 1.04588 D20 3.14146 -0.00002 0.00001 -0.00129 -0.00129 3.14017 D21 -1.04758 0.00001 0.00000 -0.00071 -0.00071 -1.04829 D22 3.14117 0.00001 0.00000 -0.00055 -0.00055 3.14062 D23 -1.04711 -0.00003 0.00001 -0.00119 -0.00117 -1.04828 D24 1.04704 0.00000 0.00001 -0.00060 -0.00060 1.04644 D25 -1.04773 -0.00001 -0.00001 -0.00079 -0.00080 -1.04853 D26 1.04718 -0.00004 0.00001 -0.00143 -0.00142 1.04576 D27 3.14133 -0.00001 0.00000 -0.00085 -0.00085 3.14048 D28 1.04697 -0.00002 0.00000 -0.00101 -0.00101 1.04596 D29 3.14117 0.00001 -0.00001 -0.00066 -0.00067 3.14050 D30 -1.04720 -0.00002 0.00001 -0.00116 -0.00115 -1.04835 D31 -1.04754 0.00000 0.00000 -0.00104 -0.00104 -1.04858 D32 1.04666 0.00002 -0.00001 -0.00069 -0.00070 1.04595 D33 3.14147 -0.00001 0.00000 -0.00119 -0.00118 3.14029 D34 3.14130 -0.00002 0.00000 -0.00103 -0.00103 3.14027 D35 -1.04768 0.00000 -0.00001 -0.00068 -0.00069 -1.04838 D36 1.04713 -0.00003 0.00001 -0.00118 -0.00117 1.04596 Item Value Threshold Converged? Maximum Force 0.001428 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.012645 0.001800 NO RMS Displacement 0.005197 0.001200 NO Predicted change in Energy=-1.504212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195100 0.073271 -0.000056 2 6 0 0.307553 0.783882 -1.231208 3 1 0 -0.063124 1.809865 -1.224359 4 1 0 1.398354 0.780989 -1.220649 5 1 0 -0.058291 0.261133 -2.116045 6 6 0 0.307612 0.783818 1.231187 7 1 0 -0.060842 1.810573 1.223383 8 1 0 -0.060228 0.262189 2.115829 9 1 0 1.398418 0.778962 1.221959 10 6 0 -1.702904 0.073202 -0.000229 11 1 0 -2.056822 -0.441690 -0.894456 12 1 0 -2.056894 -0.443877 0.892696 13 1 0 -2.057066 1.105005 0.000697 14 6 0 0.307241 -1.348302 0.000251 15 1 0 1.398026 -1.338113 -0.000989 16 1 0 -0.060697 -1.852811 0.894673 17 1 0 -0.062310 -1.854195 -0.892685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507768 0.000000 3 H 2.128872 1.090913 0.000000 4 H 2.128334 1.090856 1.787322 0.000000 5 H 2.128712 1.090892 1.787092 1.787121 0.000000 6 C 1.507832 2.462395 2.686992 2.683510 3.407498 7 H 2.129096 2.686044 2.447744 3.026977 3.681379 8 H 2.128580 3.407357 3.681327 3.678138 4.231874 9 H 2.128526 2.684780 3.030403 2.442609 3.678644 10 C 1.507805 2.462177 2.683910 3.407080 2.686400 11 H 2.128649 2.684343 3.025420 3.679618 2.445478 12 H 2.128551 3.407194 3.679184 4.231461 3.680213 13 H 2.128707 2.685542 2.444053 3.679212 3.031141 14 C 1.507719 2.462256 3.407472 2.686076 2.683766 15 H 2.128393 2.684294 3.679859 2.445029 3.025212 16 H 2.128003 3.406924 4.231490 3.679717 3.678748 17 H 2.128273 2.685302 3.679042 3.030725 2.443612 6 7 8 9 10 6 C 0.000000 7 H 1.090892 0.000000 8 H 1.090869 1.787163 0.000000 9 H 1.090855 1.787082 1.787094 0.000000 10 C 2.462425 2.685527 2.685480 3.407351 0.000000 11 H 3.407459 3.679928 3.680170 4.231771 1.090877 12 H 2.685648 3.029211 2.445662 3.680072 1.090868 13 H 2.684953 2.444933 3.028446 3.679423 1.090894 14 C 2.461939 3.407350 2.684099 2.684864 2.461983 15 H 2.685117 3.679893 3.027935 2.444915 3.406990 16 H 2.683414 3.678102 2.442222 3.026940 2.684627 17 H 3.406874 4.231817 3.678348 3.679533 2.683819 11 12 13 14 15 11 H 0.000000 12 H 1.787153 0.000000 13 H 1.787055 1.787371 0.000000 14 C 2.685375 2.683949 3.407150 0.000000 15 H 3.679379 3.678968 4.231607 1.090833 0.000000 16 H 3.029317 2.443339 3.678772 1.090825 1.787455 17 H 2.444024 3.025715 3.678866 1.090793 1.787188 16 17 16 H 0.000000 17 H 1.787359 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 7 0 0.000040 -0.000086 0.000055 2 6 0 0.900717 -1.208702 -0.037266 3 1 0 1.143500 -1.501442 0.985207 4 1 0 0.380314 -2.022037 -0.544842 5 1 0 1.812839 -0.954085 -0.578789 6 6 0 -1.267429 -0.340192 0.742623 7 1 0 -1.012729 -0.640200 1.760055 8 1 0 -1.912297 0.539414 0.763440 9 1 0 -1.770555 -1.159413 0.227156 10 6 0 0.706390 1.131541 0.702880 11 1 0 1.621771 1.369503 0.159312 12 1 0 0.048076 2.001131 0.723623 13 1 0 0.947079 0.821064 1.720585 14 6 0 -0.339706 0.417433 -1.408302 15 1 0 -0.848753 -0.407363 -1.908802 16 1 0 -0.991885 1.290994 -1.370200 17 1 0 0.582519 0.662554 -1.936740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6253686 4.6247927 4.6238925 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.2088069750 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.860845 -0.502092 0.078261 0.026919 Ang= -61.18 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181258608 A.U. after 7 cycles NFock= 7 Conv=0.37D-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 7 -0.000125161 0.000117144 0.000038087 2 6 0.000522531 0.000621734 -0.001246021 3 1 0.000166525 -0.000464965 0.000126228 4 1 -0.000459583 0.000046684 0.000041815 5 1 0.000131067 0.000195218 0.000427477 6 6 0.000491860 0.000665599 0.001115604 7 1 0.000114956 -0.000439057 -0.000092179 8 1 0.000105704 0.000194448 -0.000389160 9 1 -0.000433105 -0.000021366 -0.000037211 10 6 -0.001391541 0.000019604 -0.000004241 11 1 0.000199177 0.000187490 0.000364623 12 1 0.000159218 0.000230722 -0.000368868 13 1 0.000178581 -0.000436918 0.000043517 14 6 0.000467460 -0.001249172 0.000012733 15 1 -0.000434394 -0.000019224 0.000028397 16 1 0.000178734 0.000158603 -0.000386899 17 1 0.000127972 0.000193455 0.000326098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391541 RMS 0.000451787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977182 RMS 0.000260835 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.52D-04 DEPred=-1.50D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 8.4853D-01 1.3189D-01 Trust test= 1.01D+00 RLast= 4.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00767 0.05170 Eigenvalues --- 0.05172 0.05175 0.06156 0.06158 0.06159 Eigenvalues --- 0.06160 0.06161 0.06162 0.06163 0.06166 Eigenvalues --- 0.14117 0.14612 0.14735 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16203 0.33903 Eigenvalues --- 0.35740 0.35740 0.35752 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37236 0.40707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.85550744D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06524 -0.06524 Iteration 1 RMS(Cart)= 0.00121865 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84927 0.00084 0.00035 0.00263 0.00298 2.85224 R2 2.84939 0.00077 0.00036 0.00242 0.00277 2.85216 R3 2.84934 0.00085 0.00035 0.00267 0.00303 2.85236 R4 2.84918 0.00098 0.00035 0.00304 0.00338 2.85256 R5 2.06153 -0.00050 0.00009 -0.00133 -0.00124 2.06029 R6 2.06142 -0.00046 0.00008 -0.00123 -0.00114 2.06028 R7 2.06149 -0.00048 0.00008 -0.00129 -0.00120 2.06028 R8 2.06149 -0.00045 0.00009 -0.00120 -0.00111 2.06037 R9 2.06144 -0.00045 0.00008 -0.00119 -0.00111 2.06034 R10 2.06142 -0.00043 0.00008 -0.00114 -0.00106 2.06036 R11 2.06146 -0.00045 0.00009 -0.00121 -0.00112 2.06034 R12 2.06144 -0.00046 0.00009 -0.00123 -0.00115 2.06030 R13 2.06149 -0.00047 0.00009 -0.00125 -0.00117 2.06032 R14 2.06138 -0.00044 0.00008 -0.00116 -0.00108 2.06030 R15 2.06136 -0.00045 0.00008 -0.00119 -0.00111 2.06025 R16 2.06130 -0.00040 0.00008 -0.00106 -0.00098 2.06032 A1 1.91083 -0.00006 -0.00001 -0.00077 -0.00078 1.91005 A2 1.91060 0.00004 0.00000 0.00024 0.00024 1.91084 A3 1.91077 -0.00001 0.00002 -0.00007 -0.00005 1.91072 A4 1.91083 -0.00001 0.00002 -0.00006 -0.00004 1.91078 A5 1.91035 0.00005 -0.00001 0.00048 0.00047 1.91082 A6 1.91042 -0.00002 -0.00003 0.00020 0.00017 1.91059 A7 1.90165 -0.00016 -0.00055 -0.00115 -0.00170 1.89995 A8 1.90097 0.00001 -0.00058 0.00013 -0.00046 1.90051 A9 1.90145 -0.00005 -0.00054 -0.00008 -0.00062 1.90083 A10 1.92006 0.00003 0.00056 -0.00022 0.00034 1.92039 A11 1.91964 0.00011 0.00054 0.00066 0.00120 1.92084 A12 1.91976 0.00006 0.00055 0.00064 0.00118 1.92094 A13 1.90190 -0.00014 -0.00053 -0.00097 -0.00150 1.90039 A14 1.90121 -0.00003 -0.00055 -0.00007 -0.00063 1.90058 A15 1.90115 -0.00004 -0.00057 -0.00013 -0.00071 1.90045 A16 1.91981 0.00008 0.00056 0.00035 0.00090 1.92071 A17 1.91970 0.00007 0.00053 0.00030 0.00083 1.92053 A18 1.91975 0.00006 0.00055 0.00050 0.00105 1.92080 A19 1.90133 -0.00006 -0.00057 -0.00030 -0.00087 1.90046 A20 1.90121 0.00000 -0.00058 -0.00001 -0.00059 1.90061 A21 1.90139 -0.00003 -0.00053 -0.00011 -0.00064 1.90075 A22 1.91982 0.00003 0.00053 0.00013 0.00066 1.92048 A23 1.91963 0.00006 0.00055 0.00046 0.00100 1.92063 A24 1.92014 0.00000 0.00058 -0.00018 0.00040 1.92054 A25 1.90113 0.00001 -0.00056 0.00017 -0.00039 1.90074 A26 1.90060 0.00008 -0.00061 0.00062 0.00001 1.90062 A27 1.90101 -0.00003 -0.00058 -0.00012 -0.00070 1.90030 A28 1.92041 -0.00005 0.00060 -0.00038 0.00021 1.92063 A29 1.92003 0.00001 0.00057 -0.00003 0.00054 1.92056 A30 1.92031 -0.00003 0.00056 -0.00026 0.00030 1.92062 D1 -1.05035 0.00003 -0.00007 0.00069 0.00062 -1.04972 D2 1.04428 -0.00002 -0.00007 -0.00018 -0.00025 1.04403 D3 3.13843 0.00003 -0.00008 0.00062 0.00054 3.13897 D4 1.04438 0.00001 -0.00005 0.00029 0.00024 1.04463 D5 3.13901 -0.00004 -0.00005 -0.00058 -0.00063 3.13838 D6 -1.05003 0.00001 -0.00006 0.00022 0.00016 -1.04986 D7 3.13859 0.00001 -0.00007 0.00063 0.00056 3.13915 D8 -1.04997 -0.00004 -0.00007 -0.00024 -0.00031 -1.05029 D9 1.04418 0.00001 -0.00008 0.00056 0.00048 1.04466 D10 1.04787 0.00000 0.00004 -0.00125 -0.00121 1.04666 D11 -3.14069 -0.00001 0.00007 -0.00145 -0.00138 3.14111 D12 -1.04659 0.00001 0.00006 -0.00096 -0.00090 -1.04749 D13 -1.04673 -0.00001 0.00003 -0.00103 -0.00100 -1.04773 D14 1.04790 -0.00002 0.00005 -0.00123 -0.00117 1.04673 D15 -3.14118 0.00001 0.00004 -0.00074 -0.00070 3.14131 D16 -3.14081 -0.00002 0.00006 -0.00152 -0.00146 3.14091 D17 -1.04618 -0.00003 0.00008 -0.00172 -0.00164 -1.04782 D18 1.04792 0.00000 0.00007 -0.00123 -0.00116 1.04676 D19 1.04588 0.00003 -0.00004 0.00034 0.00029 1.04618 D20 3.14017 0.00002 -0.00008 0.00031 0.00023 3.14040 D21 -1.04829 0.00001 -0.00005 0.00002 -0.00003 -1.04831 D22 3.14062 -0.00003 -0.00004 -0.00050 -0.00054 3.14008 D23 -1.04828 -0.00003 -0.00008 -0.00053 -0.00061 -1.04889 D24 1.04644 -0.00005 -0.00004 -0.00082 -0.00086 1.04559 D25 -1.04853 0.00002 -0.00005 0.00016 0.00011 -1.04842 D26 1.04576 0.00002 -0.00009 0.00014 0.00004 1.04580 D27 3.14048 0.00000 -0.00006 -0.00015 -0.00021 3.14027 D28 1.04596 -0.00002 -0.00007 0.00029 0.00022 1.04618 D29 3.14050 -0.00002 -0.00004 0.00031 0.00026 3.14076 D30 -1.04835 -0.00002 -0.00007 0.00030 0.00022 -1.04813 D31 -1.04858 0.00003 -0.00007 0.00099 0.00092 -1.04766 D32 1.04595 0.00003 -0.00005 0.00101 0.00096 1.04691 D33 3.14029 0.00003 -0.00008 0.00100 0.00092 3.14121 D34 3.14027 0.00001 -0.00007 0.00065 0.00059 3.14086 D35 -1.04838 0.00001 -0.00005 0.00067 0.00062 -1.04775 D36 1.04596 0.00001 -0.00008 0.00066 0.00058 1.04655 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.004052 0.001800 NO RMS Displacement 0.001219 0.001200 NO Predicted change in Energy=-9.112858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195214 0.073049 0.000012 2 6 0 0.308208 0.784646 -1.232186 3 1 0 -0.062695 1.809836 -1.223350 4 1 0 1.398396 0.781834 -1.220791 5 1 0 -0.057918 0.262179 -2.116287 6 6 0 0.308154 0.784927 1.232016 7 1 0 -0.059954 1.811159 1.221756 8 1 0 -0.060749 0.264333 2.116102 9 1 0 1.398390 0.778985 1.222384 10 6 0 -1.704620 0.073118 0.000037 11 1 0 -2.057613 -0.441621 -0.893919 12 1 0 -2.057732 -0.443798 0.892663 13 1 0 -2.057821 1.104597 0.001330 14 6 0 0.307828 -1.350176 0.000107 15 1 0 1.398038 -1.339491 -0.000670 16 1 0 -0.060276 -1.854728 0.893718 17 1 0 -0.061495 -1.854951 -0.892922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509343 0.000000 3 H 2.128522 1.090257 0.000000 4 H 2.128927 1.090251 1.786500 0.000000 5 H 2.129164 1.090254 1.786785 1.786842 0.000000 6 C 1.509300 2.464202 2.686409 2.684194 3.408579 7 H 2.128845 2.685350 2.445109 3.025283 3.679929 8 H 2.128969 3.408502 3.679745 3.678555 4.232391 9 H 2.128877 2.685785 3.029693 2.443177 3.678947 10 C 1.509406 2.464980 2.684918 3.409019 2.688159 11 H 2.128973 2.686125 3.026100 3.680718 2.447100 12 H 2.129067 3.409066 3.679205 4.232456 3.681228 13 H 2.129177 2.687383 2.444940 3.680108 3.032092 14 C 1.509510 2.464957 3.408785 2.688011 2.685626 15 H 2.129254 2.686321 3.680618 2.447185 3.026713 16 H 2.129141 3.409039 4.232140 3.681078 3.679869 17 H 2.128942 2.686867 3.679653 3.031734 2.445174 6 7 8 9 10 6 C 0.000000 7 H 1.090303 0.000000 8 H 1.090282 1.786764 0.000000 9 H 1.090294 1.786659 1.786808 0.000000 10 C 2.464895 2.686691 2.686374 3.408967 0.000000 11 H 3.408940 3.679910 3.680498 4.232325 1.090283 12 H 2.687442 3.030552 2.446670 3.680855 1.090261 13 H 2.686004 2.445433 3.027640 3.679999 1.090276 14 C 2.465009 3.409066 2.686992 2.686376 2.464896 15 H 2.687101 3.680579 3.030022 2.446181 3.409098 16 H 2.686627 3.680535 2.446353 3.028560 2.686842 17 H 3.408953 4.232284 3.680434 3.680137 2.686017 11 12 13 14 15 11 H 0.000000 12 H 1.786583 0.000000 13 H 1.786690 1.786616 0.000000 14 C 2.687018 2.685898 3.409136 0.000000 15 H 3.680433 3.680034 4.232792 1.090263 0.000000 16 H 3.030160 2.445517 3.680237 1.090235 1.786639 17 H 2.445810 3.027314 3.680207 1.090274 1.786631 16 17 16 H 0.000000 17 H 1.786641 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 7 0 -0.000118 0.000028 0.000011 2 6 0 0.862751 -0.151160 -1.229100 3 1 0 1.524013 0.712440 -1.303867 4 1 0 1.450589 -1.064782 -1.137512 5 1 0 0.219571 -0.206763 -2.107669 6 6 0 0.878854 0.074518 1.224693 7 1 0 1.542381 0.934591 1.131059 8 1 0 0.247151 0.184043 2.106550 9 1 0 1.463950 -0.842754 1.295518 10 6 0 -0.817116 1.264358 -0.110850 11 1 0 -1.446753 1.201013 -0.998691 12 1 0 -1.437122 1.363418 0.780468 13 1 0 -0.141032 2.115827 -0.192173 14 6 0 -0.924462 -1.187799 0.115245 15 1 0 -0.325342 -2.095284 0.193972 16 1 0 -1.542182 -1.069432 1.005764 17 1 0 -1.554554 -1.232014 -0.773421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6184787 4.6176404 4.6163711 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0879820239 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.591211 0.227293 -0.574843 -0.518038 Ang= 107.51 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181275140 A.U. after 7 cycles NFock= 7 Conv=0.36D-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 7 0.000053532 -0.000077439 0.000018651 2 6 -0.000000545 0.000092012 -0.000052605 3 1 0.000009755 -0.000061633 -0.000057304 4 1 -0.000072715 -0.000058358 -0.000028952 5 1 0.000027481 0.000036960 0.000064468 6 6 0.000014215 0.000062055 0.000070347 7 1 0.000031678 -0.000056053 0.000045504 8 1 0.000013369 0.000039187 -0.000053350 9 1 -0.000077670 -0.000007633 0.000032453 10 6 -0.000079493 -0.000029564 -0.000070662 11 1 0.000040284 0.000036851 0.000057936 12 1 0.000011443 0.000039869 -0.000030555 13 1 0.000051680 -0.000069335 -0.000003546 14 6 -0.000021201 -0.000053277 -0.000053637 15 1 -0.000061052 0.000028980 0.000027956 16 1 0.000035758 0.000027259 -0.000026552 17 1 0.000023480 0.000050120 0.000059851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092012 RMS 0.000048488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089083 RMS 0.000037768 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.65D-05 DEPred=-9.11D-06 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 9.49D-03 DXNew= 8.4853D-01 2.8485D-02 Trust test= 1.81D+00 RLast= 9.49D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00761 0.00766 0.00766 0.00768 0.05161 Eigenvalues --- 0.05175 0.05218 0.06159 0.06167 0.06167 Eigenvalues --- 0.06168 0.06169 0.06169 0.06170 0.06263 Eigenvalues --- 0.14023 0.14626 0.14962 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16130 0.16425 0.33086 Eigenvalues --- 0.35740 0.35740 0.36432 0.37208 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37288 0.37605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.68435780D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03811 -0.04128 0.00317 Iteration 1 RMS(Cart)= 0.00070573 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85224 0.00005 0.00010 0.00017 0.00027 2.85251 R2 2.85216 0.00009 0.00009 0.00028 0.00037 2.85253 R3 2.85236 -0.00002 0.00010 -0.00005 0.00005 2.85241 R4 2.85256 -0.00006 0.00011 -0.00015 -0.00004 2.85252 R5 2.06029 -0.00006 -0.00005 -0.00014 -0.00020 2.06009 R6 2.06028 -0.00008 -0.00005 -0.00019 -0.00024 2.06004 R7 2.06028 -0.00008 -0.00005 -0.00020 -0.00025 2.06003 R8 2.06037 -0.00007 -0.00005 -0.00017 -0.00021 2.06016 R9 2.06034 -0.00007 -0.00005 -0.00017 -0.00021 2.06012 R10 2.06036 -0.00007 -0.00004 -0.00019 -0.00023 2.06012 R11 2.06034 -0.00008 -0.00005 -0.00021 -0.00025 2.06008 R12 2.06030 -0.00004 -0.00005 -0.00011 -0.00015 2.06014 R13 2.06032 -0.00008 -0.00005 -0.00021 -0.00026 2.06007 R14 2.06030 -0.00006 -0.00004 -0.00015 -0.00020 2.06010 R15 2.06025 -0.00005 -0.00005 -0.00012 -0.00016 2.06008 R16 2.06032 -0.00008 -0.00004 -0.00020 -0.00024 2.06008 A1 1.91005 0.00007 -0.00003 0.00071 0.00068 1.91073 A2 1.91084 -0.00004 0.00001 -0.00041 -0.00040 1.91044 A3 1.91072 -0.00002 0.00000 -0.00021 -0.00021 1.91051 A4 1.91078 -0.00001 0.00000 0.00001 0.00001 1.91079 A5 1.91082 -0.00002 0.00002 -0.00007 -0.00005 1.91077 A6 1.91059 0.00003 0.00001 -0.00004 -0.00003 1.91056 A7 1.89995 0.00007 -0.00004 0.00055 0.00051 1.90046 A8 1.90051 -0.00001 0.00001 -0.00005 -0.00004 1.90047 A9 1.90083 -0.00002 0.00000 -0.00036 -0.00036 1.90047 A10 1.92039 0.00001 -0.00001 0.00044 0.00042 1.92082 A11 1.92084 -0.00003 0.00002 -0.00026 -0.00024 1.92061 A12 1.92094 -0.00002 0.00002 -0.00032 -0.00030 1.92065 A13 1.90039 0.00007 -0.00003 0.00049 0.00046 1.90085 A14 1.90058 -0.00002 0.00000 -0.00025 -0.00025 1.90034 A15 1.90045 0.00002 0.00000 0.00011 0.00011 1.90056 A16 1.92071 -0.00003 0.00001 -0.00020 -0.00019 1.92053 A17 1.92053 -0.00003 0.00001 0.00004 0.00005 1.92058 A18 1.92080 -0.00002 0.00001 -0.00019 -0.00018 1.92062 A19 1.90046 -0.00001 -0.00001 -0.00007 -0.00007 1.90039 A20 1.90061 0.00001 0.00001 0.00005 0.00006 1.90067 A21 1.90075 -0.00004 0.00000 -0.00037 -0.00036 1.90038 A22 1.92048 0.00001 0.00000 0.00023 0.00023 1.92070 A23 1.92063 0.00002 0.00001 0.00013 0.00014 1.92077 A24 1.92054 0.00001 -0.00001 0.00002 0.00001 1.92055 A25 1.90074 -0.00005 0.00001 -0.00039 -0.00038 1.90036 A26 1.90062 0.00002 0.00003 0.00005 0.00008 1.90070 A27 1.90030 -0.00002 0.00000 -0.00008 -0.00008 1.90022 A28 1.92063 0.00000 -0.00002 -0.00007 -0.00009 1.92054 A29 1.92056 0.00003 -0.00001 0.00023 0.00022 1.92079 A30 1.92062 0.00001 -0.00002 0.00025 0.00024 1.92086 D1 -1.04972 -0.00002 0.00003 0.00057 0.00059 -1.04913 D2 1.04403 0.00003 -0.00001 0.00140 0.00139 1.04542 D3 3.13897 0.00000 0.00002 0.00077 0.00079 3.13976 D4 1.04463 -0.00001 0.00001 0.00076 0.00078 1.04540 D5 3.13838 0.00004 -0.00002 0.00159 0.00157 3.13995 D6 -1.04986 0.00000 0.00001 0.00097 0.00097 -1.04889 D7 3.13915 -0.00001 0.00002 0.00034 0.00036 3.13951 D8 -1.05029 0.00004 -0.00001 0.00117 0.00116 -1.04913 D9 1.04466 0.00000 0.00002 0.00054 0.00056 1.04522 D10 1.04666 0.00000 -0.00005 -0.00039 -0.00044 1.04622 D11 3.14111 -0.00001 -0.00006 -0.00049 -0.00054 3.14057 D12 -1.04749 -0.00002 -0.00004 -0.00080 -0.00084 -1.04833 D13 -1.04773 0.00002 -0.00004 -0.00033 -0.00037 -1.04810 D14 1.04673 0.00001 -0.00005 -0.00043 -0.00047 1.04625 D15 3.14131 -0.00001 -0.00003 -0.00074 -0.00077 3.14054 D16 3.14091 0.00000 -0.00006 -0.00025 -0.00031 3.14060 D17 -1.04782 0.00000 -0.00007 -0.00035 -0.00041 -1.04823 D18 1.04676 -0.00002 -0.00005 -0.00066 -0.00071 1.04606 D19 1.04618 -0.00003 0.00001 -0.00008 -0.00007 1.04611 D20 3.14040 -0.00002 0.00001 0.00018 0.00020 3.14060 D21 -1.04831 -0.00003 0.00000 0.00002 0.00002 -1.04829 D22 3.14008 0.00002 -0.00002 0.00054 0.00053 3.14060 D23 -1.04889 0.00003 -0.00002 0.00081 0.00079 -1.04810 D24 1.04559 0.00002 -0.00003 0.00065 0.00062 1.04620 D25 -1.04842 0.00000 0.00001 0.00045 0.00045 -1.04797 D26 1.04580 0.00002 0.00001 0.00071 0.00072 1.04652 D27 3.14027 0.00001 -0.00001 0.00055 0.00054 3.14082 D28 1.04618 0.00004 0.00001 0.00060 0.00061 1.04679 D29 3.14076 0.00002 0.00001 0.00031 0.00033 3.14108 D30 -1.04813 0.00004 0.00001 0.00060 0.00062 -1.04751 D31 -1.04766 -0.00001 0.00004 -0.00010 -0.00006 -1.04772 D32 1.04691 -0.00003 0.00004 -0.00039 -0.00035 1.04656 D33 3.14121 -0.00001 0.00004 -0.00010 -0.00006 3.14115 D34 3.14086 -0.00001 0.00003 -0.00005 -0.00003 3.14083 D35 -1.04775 -0.00002 0.00003 -0.00034 -0.00031 -1.04806 D36 1.04655 -0.00001 0.00003 -0.00005 -0.00002 1.04653 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002443 0.001800 NO RMS Displacement 0.000706 0.001200 YES Predicted change in Energy=-3.750806D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195099 0.073201 0.000131 2 6 0 0.307929 0.784616 -1.232507 3 1 0 -0.062341 1.809928 -1.224029 4 1 0 1.397997 0.780722 -1.222084 5 1 0 -0.059155 0.262126 -2.116034 6 6 0 0.308062 0.784900 1.232562 7 1 0 -0.059569 1.811187 1.222756 8 1 0 -0.061414 0.264192 2.116202 9 1 0 1.398177 0.778453 1.223606 10 6 0 -1.704531 0.073103 -0.000096 11 1 0 -2.057199 -0.441859 -0.893889 12 1 0 -2.057768 -0.443333 0.892658 13 1 0 -2.057426 1.104543 0.000774 14 6 0 0.308048 -1.349965 0.000038 15 1 0 1.398149 -1.338780 -0.000581 16 1 0 -0.059831 -1.854660 0.893554 17 1 0 -0.061102 -1.854472 -0.893061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509485 0.000000 3 H 2.128946 1.090154 0.000000 4 H 2.128932 1.090125 1.786576 0.000000 5 H 2.128926 1.090122 1.786442 1.786443 0.000000 6 C 1.509494 2.465069 2.687511 2.685751 3.408993 7 H 2.129266 2.686489 2.446787 3.027144 3.680640 8 H 2.128874 3.408975 3.680549 3.679787 4.232237 9 H 2.129038 2.687224 3.031167 2.445691 3.680164 10 C 1.509431 2.464768 2.685398 3.408762 2.687040 11 H 2.128843 2.685653 3.026383 3.679781 2.445693 12 H 2.129072 3.408916 3.679576 4.232346 3.680266 13 H 2.128832 2.686678 2.445010 3.679699 3.030451 14 C 1.509490 2.464875 3.408879 2.687266 2.685412 15 H 2.128881 2.686082 3.680247 2.446295 3.026843 16 H 2.129120 3.408983 4.232419 3.680547 3.679457 17 H 2.128772 2.686297 3.679316 3.030094 2.444515 6 7 8 9 10 6 C 0.000000 7 H 1.090190 0.000000 8 H 1.090170 1.786461 0.000000 9 H 1.090171 1.786495 1.786505 0.000000 10 C 2.465082 2.687415 2.686087 3.409071 0.000000 11 H 3.408986 3.680614 3.679987 4.232324 1.090149 12 H 2.687237 3.030614 2.446033 3.680468 1.090180 13 H 2.686076 2.446225 3.027423 3.680061 1.090140 14 C 2.465109 3.409262 2.687035 2.686199 2.464872 15 H 2.686810 3.680189 3.029953 2.445672 3.408817 16 H 2.686550 3.680599 2.446304 3.027872 2.686990 17 H 3.408935 4.232462 3.680271 3.679955 2.685849 11 12 13 14 15 11 H 0.000000 12 H 1.786547 0.000000 13 H 1.786555 1.786443 0.000000 14 C 2.686662 2.686231 3.408824 0.000000 15 H 3.679931 3.680090 4.232119 1.090159 0.000000 16 H 3.029924 2.446139 3.680262 1.090149 1.786426 17 H 2.445379 3.027669 3.679676 1.090149 1.786581 16 17 16 H 0.000000 17 H 1.786616 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 7 0 0.000114 -0.000007 0.000031 2 6 0 -0.566157 0.518815 -1.299472 3 1 0 -0.253868 1.554858 -1.431855 4 1 0 -0.188008 -0.093171 -2.118526 5 1 0 -1.653882 0.458681 -1.259425 6 6 0 1.507157 0.074935 -0.042131 7 1 0 1.805376 1.113594 -0.186238 8 1 0 1.905573 -0.300743 0.900525 9 1 0 1.867951 -0.535657 -0.870068 10 6 0 -0.513874 0.840406 1.143667 11 1 0 -1.602160 0.780200 1.164490 12 1 0 -0.100469 0.457508 2.076930 13 1 0 -0.199494 1.873116 0.991743 14 6 0 -0.427209 -1.434160 0.197922 15 1 0 -0.051994 -2.031948 -0.632927 16 1 0 -0.013209 -1.799522 1.137889 17 1 0 -1.516124 -1.476836 0.227332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176450 4.6170786 4.6168503 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0856331564 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.852137 -0.213300 -0.465997 -0.105892 Ang= -63.11 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181268511 A.U. after 7 cycles NFock= 7 Conv=0.18D-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 7 -0.000000388 0.000082119 -0.000002720 2 6 -0.000015146 -0.000037320 0.000015896 3 1 0.000046686 0.000010486 -0.000013200 4 1 0.000025977 0.000025717 0.000005026 5 1 -0.000029353 0.000008167 0.000022965 6 6 0.000005609 -0.000062132 -0.000058157 7 1 -0.000056743 -0.000041161 -0.000005488 8 1 0.000014578 0.000043499 0.000019408 9 1 -0.000021867 -0.000013729 -0.000020219 10 6 0.000021033 0.000004547 0.000014070 11 1 -0.000025271 0.000016092 -0.000007890 12 1 0.000003133 -0.000015791 0.000025029 13 1 -0.000003722 0.000010227 0.000006358 14 6 -0.000004469 0.000081144 0.000017398 15 1 0.000028027 -0.000013315 -0.000020704 16 1 -0.000022273 -0.000027901 -0.000003855 17 1 0.000034190 -0.000070647 0.000006082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082119 RMS 0.000030721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106764 RMS 0.000028647 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 6.63D-06 DEPred=-3.75D-07 R=-1.77D+01 Trust test=-1.77D+01 RLast= 4.25D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00636 0.00766 0.00766 0.00847 0.05107 Eigenvalues --- 0.05172 0.05542 0.05716 0.06167 0.06168 Eigenvalues --- 0.06169 0.06169 0.06170 0.06171 0.06704 Eigenvalues --- 0.12507 0.14534 0.14799 0.15473 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16121 0.21465 0.33348 Eigenvalues --- 0.35693 0.35753 0.36562 0.37035 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37642 0.44515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.38478810D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76793 0.26877 -0.04509 0.00839 Iteration 1 RMS(Cart)= 0.00060700 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85251 -0.00001 0.00000 0.00009 0.00009 2.85261 R2 2.85253 -0.00011 -0.00003 -0.00003 -0.00006 2.85247 R3 2.85241 0.00000 0.00005 -0.00002 0.00004 2.85245 R4 2.85252 0.00004 0.00009 -0.00001 0.00008 2.85260 R5 2.06009 -0.00001 -0.00001 -0.00009 -0.00011 2.05999 R6 2.06004 0.00003 0.00000 -0.00006 -0.00005 2.05998 R7 2.06003 -0.00001 0.00000 -0.00014 -0.00014 2.05989 R8 2.06016 -0.00002 0.00000 -0.00014 -0.00014 2.06002 R9 2.06012 -0.00001 0.00000 -0.00011 -0.00012 2.06001 R10 2.06012 -0.00002 0.00000 -0.00016 -0.00015 2.05997 R11 2.06008 0.00001 0.00001 -0.00011 -0.00010 2.05998 R12 2.06014 0.00003 -0.00002 -0.00001 -0.00002 2.06012 R13 2.06007 0.00001 0.00001 -0.00010 -0.00009 2.05997 R14 2.06010 0.00003 0.00000 -0.00003 -0.00004 2.06006 R15 2.06008 0.00002 -0.00001 -0.00003 -0.00004 2.06004 R16 2.06008 0.00002 0.00001 -0.00008 -0.00008 2.06001 A1 1.91073 0.00000 -0.00019 0.00036 0.00017 1.91090 A2 1.91044 0.00003 0.00010 -0.00001 0.00009 1.91053 A3 1.91051 -0.00002 0.00004 -0.00013 -0.00009 1.91042 A4 1.91079 -0.00003 -0.00001 -0.00024 -0.00025 1.91054 A5 1.91077 0.00000 0.00003 -0.00016 -0.00013 1.91064 A6 1.91056 0.00002 0.00002 0.00019 0.00020 1.91076 A7 1.90046 0.00005 -0.00011 0.00053 0.00042 1.90088 A8 1.90047 0.00001 0.00007 -0.00007 0.00000 1.90047 A9 1.90047 -0.00003 0.00013 -0.00041 -0.00028 1.90019 A10 1.92082 -0.00004 -0.00016 0.00009 -0.00007 1.92075 A11 1.92061 -0.00001 0.00003 -0.00012 -0.00009 1.92051 A12 1.92065 0.00002 0.00004 -0.00001 0.00003 1.92068 A13 1.90085 -0.00007 -0.00009 -0.00008 -0.00017 1.90068 A14 1.90034 0.00008 0.00011 0.00014 0.00025 1.90058 A15 1.90056 -0.00003 0.00002 -0.00006 -0.00004 1.90052 A16 1.92053 -0.00002 0.00001 -0.00029 -0.00028 1.92024 A17 1.92058 0.00005 -0.00005 0.00032 0.00027 1.92085 A18 1.92062 -0.00001 0.00001 -0.00002 -0.00001 1.92061 A19 1.90039 0.00004 0.00006 0.00011 0.00017 1.90056 A20 1.90067 -0.00002 0.00004 -0.00012 -0.00008 1.90060 A21 1.90038 -0.00001 0.00013 -0.00034 -0.00021 1.90017 A22 1.92070 0.00000 -0.00010 0.00024 0.00014 1.92085 A23 1.92077 -0.00002 -0.00007 0.00006 -0.00001 1.92076 A24 1.92055 0.00001 -0.00006 0.00004 -0.00002 1.92053 A25 1.90036 0.00000 0.00015 -0.00029 -0.00014 1.90022 A26 1.90070 0.00000 0.00006 -0.00002 0.00004 1.90074 A27 1.90022 0.00011 0.00007 0.00037 0.00044 1.90066 A28 1.92054 0.00000 -0.00005 0.00003 -0.00002 1.92052 A29 1.92079 -0.00005 -0.00011 -0.00005 -0.00015 1.92063 A30 1.92086 -0.00005 -0.00012 -0.00004 -0.00015 1.92070 D1 -1.04913 0.00002 -0.00011 0.00124 0.00113 -1.04800 D2 1.04542 0.00001 -0.00032 0.00161 0.00129 1.04671 D3 3.13976 0.00002 -0.00015 0.00132 0.00116 3.14093 D4 1.04540 -0.00001 -0.00016 0.00115 0.00099 1.04639 D5 3.13995 -0.00002 -0.00038 0.00153 0.00115 3.14110 D6 -1.04889 -0.00001 -0.00021 0.00123 0.00102 -1.04787 D7 3.13951 0.00003 -0.00005 0.00129 0.00124 3.14075 D8 -1.04913 0.00001 -0.00027 0.00167 0.00140 -1.04773 D9 1.04522 0.00002 -0.00010 0.00137 0.00127 1.04649 D10 1.04622 0.00003 0.00005 0.00072 0.00077 1.04699 D11 3.14057 0.00001 0.00007 0.00041 0.00047 3.14104 D12 -1.04833 0.00002 0.00015 0.00042 0.00058 -1.04775 D13 -1.04810 0.00001 0.00005 0.00067 0.00071 -1.04739 D14 1.04625 -0.00001 0.00006 0.00035 0.00041 1.04666 D15 3.14054 0.00001 0.00015 0.00037 0.00052 3.14106 D16 3.14060 0.00001 0.00001 0.00068 0.00069 3.14130 D17 -1.04823 -0.00001 0.00002 0.00037 0.00039 -1.04784 D18 1.04606 0.00000 0.00011 0.00039 0.00050 1.04656 D19 1.04611 0.00000 0.00003 -0.00051 -0.00047 1.04563 D20 3.14060 0.00001 -0.00003 -0.00022 -0.00025 3.14035 D21 -1.04829 0.00000 0.00000 -0.00044 -0.00044 -1.04873 D22 3.14060 -0.00001 -0.00014 -0.00022 -0.00036 3.14024 D23 -1.04810 0.00000 -0.00020 0.00006 -0.00013 -1.04823 D24 1.04620 -0.00001 -0.00017 -0.00015 -0.00032 1.04588 D25 -1.04797 -0.00001 -0.00009 -0.00045 -0.00054 -1.04851 D26 1.04652 0.00000 -0.00015 -0.00016 -0.00032 1.04620 D27 3.14082 -0.00001 -0.00013 -0.00038 -0.00051 3.14031 D28 1.04679 -0.00001 -0.00013 0.00046 0.00034 1.04713 D29 3.14108 -0.00001 -0.00006 0.00031 0.00025 3.14134 D30 -1.04751 -0.00001 -0.00013 0.00048 0.00035 -1.04716 D31 -1.04772 0.00000 0.00006 0.00020 0.00026 -1.04747 D32 1.04656 0.00000 0.00012 0.00005 0.00017 1.04674 D33 3.14115 0.00000 0.00006 0.00021 0.00027 3.14142 D34 3.14083 0.00002 0.00004 0.00048 0.00052 3.14135 D35 -1.04806 0.00003 0.00010 0.00033 0.00043 -1.04763 D36 1.04653 0.00002 0.00004 0.00049 0.00053 1.04705 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002285 0.001800 NO RMS Displacement 0.000607 0.001200 YES Predicted change in Energy=-2.015566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195133 0.073216 0.000048 2 6 0 0.307975 0.784555 -1.232662 3 1 0 -0.061132 1.810226 -1.224106 4 1 0 1.398015 0.779526 -1.222833 5 1 0 -0.060143 0.262505 -2.115927 6 6 0 0.307804 0.784841 1.232573 7 1 0 -0.060560 1.810790 1.222999 8 1 0 -0.061262 0.264004 2.116233 9 1 0 1.397841 0.778909 1.223457 10 6 0 -1.704584 0.073200 -0.000055 11 1 0 -2.057512 -0.441300 -0.893946 12 1 0 -2.057694 -0.443409 0.892635 13 1 0 -2.057189 1.104688 0.001255 14 6 0 0.308240 -1.349916 0.000069 15 1 0 1.398317 -1.338415 -0.000107 16 1 0 -0.059827 -1.854722 0.893418 17 1 0 -0.060228 -1.854798 -0.893050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509535 0.000000 3 H 2.129252 1.090098 0.000000 4 H 2.128951 1.090096 1.786463 0.000000 5 H 2.128709 1.090047 1.786277 1.786379 0.000000 6 C 1.509461 2.465235 2.687526 2.686560 3.408910 7 H 2.129058 2.686866 2.447105 3.028703 3.680437 8 H 2.128981 3.409165 3.680851 3.680301 4.232160 9 H 2.128919 2.687073 3.030310 2.446290 3.680200 10 C 1.509451 2.464902 2.686353 3.408842 2.686436 11 H 2.128945 2.685698 3.027195 3.679571 2.445007 12 H 2.129024 3.408983 3.680451 4.232339 3.679669 13 H 2.128659 2.686826 2.446127 3.680021 3.029839 14 C 1.509532 2.464871 3.409037 2.686563 2.685711 15 H 2.128799 2.686082 3.679960 2.445554 3.027663 16 H 2.129169 3.408999 4.232700 3.680092 3.679511 17 H 2.129099 2.686465 3.679946 3.029008 2.445077 6 7 8 9 10 6 C 0.000000 7 H 1.090117 0.000000 8 H 1.090108 1.786173 0.000000 9 H 1.090091 1.786537 1.786381 0.000000 10 C 2.464855 2.686614 2.686184 3.408819 0.000000 11 H 3.408845 3.679835 3.680169 4.232230 1.090096 12 H 2.686956 3.029703 2.446092 3.680248 1.090168 13 H 2.685449 2.444947 3.027144 3.679285 1.090091 14 C 2.465005 3.409052 2.686897 2.686224 2.465101 15 H 2.686436 3.679920 3.029359 2.445438 3.408909 16 H 2.686535 3.680299 2.446278 3.028156 2.687081 17 H 3.409020 4.232518 3.680368 3.679943 2.686732 11 12 13 14 15 11 H 0.000000 12 H 1.786582 0.000000 13 H 1.786466 1.786382 0.000000 14 C 2.687309 2.686274 3.408861 0.000000 15 H 3.680560 3.679951 4.231935 1.090138 0.000000 16 H 3.030376 2.446074 3.680151 1.090126 1.786377 17 H 2.446860 3.028294 3.680515 1.090109 1.786436 16 17 16 H 0.000000 17 H 1.786468 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 7 0 0.000057 0.000000 -0.000027 2 6 0 -1.017849 0.634235 -0.916709 3 1 0 -0.550537 1.468342 -1.440349 4 1 0 -1.360724 -0.112086 -1.633472 5 1 0 -1.856567 0.991270 -0.318978 6 6 0 1.168262 -0.500590 -0.814386 7 1 0 1.619353 0.341520 -1.339479 8 1 0 1.897011 -0.955790 -0.143526 9 1 0 0.808289 -1.238705 -1.531258 10 6 0 0.484514 1.023262 0.998312 11 1 0 -0.365991 1.379219 1.579900 12 1 0 1.217554 0.555511 1.655828 13 1 0 0.942038 1.852852 0.459100 14 6 0 -0.634984 -1.156867 0.732823 15 1 0 -0.981242 -1.889134 0.003240 16 1 0 0.107369 -1.608018 1.391420 17 1 0 -1.476616 -0.785219 1.317519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176526 4.6172160 4.6164427 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0854067171 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.939234 0.077715 -0.283554 0.177191 Ang= 40.15 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181278801 A.U. after 6 cycles NFock= 6 Conv=0.72D-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 7 0.000001145 0.000039634 -0.000020273 2 6 0.000004028 -0.000067054 0.000105837 3 1 -0.000005771 0.000044534 0.000064482 4 1 0.000044602 -0.000018905 -0.000029599 5 1 -0.000019586 -0.000009696 -0.000066353 6 6 -0.000120420 -0.000060061 -0.000106584 7 1 -0.000001744 0.000054228 -0.000042650 8 1 0.000044493 -0.000025802 0.000061943 9 1 0.000070219 0.000012769 0.000052962 10 6 -0.000034312 -0.000020069 0.000052672 11 1 -0.000003143 -0.000026806 -0.000005154 12 1 0.000046800 -0.000025958 -0.000019498 13 1 -0.000006113 0.000058248 -0.000035842 14 6 0.000053953 0.000024274 0.000010758 15 1 0.000023653 0.000013294 -0.000002392 16 1 -0.000055925 -0.000000510 0.000020007 17 1 -0.000041879 0.000007880 -0.000040313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120420 RMS 0.000045371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085963 RMS 0.000033691 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.03D-05 DEPred=-2.02D-07 R= 5.11D+01 TightC=F SS= 1.41D+00 RLast= 4.41D-03 DXNew= 4.2426D-01 1.3233D-02 Trust test= 5.11D+01 RLast= 4.41D-03 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00229 0.00766 0.00770 0.00889 0.05145 Eigenvalues --- 0.05183 0.05537 0.06111 0.06167 0.06167 Eigenvalues --- 0.06170 0.06170 0.06171 0.06653 0.06870 Eigenvalues --- 0.12805 0.14728 0.14832 0.15279 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16160 0.19571 0.26163 0.35221 Eigenvalues --- 0.35647 0.35908 0.36843 0.37035 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37321 0.41296 0.69791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.39494194D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90702 0.08634 0.05701 -0.05833 0.00797 Iteration 1 RMS(Cart)= 0.00144860 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85261 -0.00008 0.00010 0.00009 0.00019 2.85279 R2 2.85247 -0.00004 0.00010 -0.00001 0.00009 2.85255 R3 2.85245 0.00000 0.00011 0.00003 0.00013 2.85258 R4 2.85260 -0.00005 0.00012 -0.00005 0.00007 2.85267 R5 2.05999 0.00004 -0.00006 -0.00012 -0.00019 2.05980 R6 2.05998 0.00004 -0.00006 -0.00008 -0.00014 2.05984 R7 2.05989 0.00007 -0.00006 -0.00017 -0.00022 2.05967 R8 2.06002 0.00005 -0.00005 -0.00017 -0.00022 2.05980 R9 2.06001 0.00005 -0.00005 -0.00015 -0.00020 2.05980 R10 2.05997 0.00007 -0.00005 -0.00017 -0.00022 2.05975 R11 2.05998 0.00002 -0.00006 -0.00020 -0.00025 2.05973 R12 2.06012 -0.00002 -0.00006 -0.00010 -0.00016 2.05996 R13 2.05997 0.00006 -0.00006 -0.00012 -0.00018 2.05979 R14 2.06006 0.00003 -0.00006 -0.00007 -0.00012 2.05994 R15 2.06004 0.00004 -0.00006 -0.00004 -0.00010 2.05994 R16 2.06001 0.00004 -0.00005 -0.00012 -0.00017 2.05984 A1 1.91090 -0.00004 -0.00006 0.00043 0.00037 1.91128 A2 1.91053 0.00003 0.00001 0.00006 0.00006 1.91059 A3 1.91042 0.00001 0.00000 -0.00020 -0.00020 1.91022 A4 1.91054 0.00000 0.00002 -0.00037 -0.00035 1.91019 A5 1.91064 0.00004 0.00004 -0.00005 -0.00002 1.91063 A6 1.91076 -0.00004 -0.00001 0.00013 0.00013 1.91089 A7 1.90088 -0.00009 -0.00006 0.00050 0.00044 1.90131 A8 1.90047 0.00003 0.00005 0.00006 0.00011 1.90058 A9 1.90019 0.00004 0.00006 -0.00044 -0.00037 1.89981 A10 1.92075 0.00002 -0.00005 0.00017 0.00012 1.92087 A11 1.92051 0.00002 0.00000 -0.00014 -0.00014 1.92037 A12 1.92068 -0.00003 -0.00001 -0.00015 -0.00015 1.92052 A13 1.90068 -0.00006 0.00000 -0.00028 -0.00028 1.90040 A14 1.90058 0.00006 0.00001 0.00050 0.00052 1.90110 A15 1.90052 0.00007 0.00004 0.00019 0.00023 1.90075 A16 1.92024 0.00002 0.00001 -0.00032 -0.00031 1.91993 A17 1.92085 -0.00002 -0.00005 0.00029 0.00024 1.92109 A18 1.92061 -0.00007 -0.00001 -0.00039 -0.00040 1.92021 A19 1.90056 0.00000 0.00001 0.00014 0.00015 1.90071 A20 1.90060 -0.00006 0.00005 -0.00041 -0.00036 1.90024 A21 1.90017 0.00000 0.00005 -0.00047 -0.00042 1.89976 A22 1.92085 0.00001 -0.00005 0.00028 0.00023 1.92108 A23 1.92076 0.00000 -0.00002 0.00013 0.00011 1.92087 A24 1.92053 0.00005 -0.00005 0.00032 0.00027 1.92081 A25 1.90022 0.00000 0.00006 -0.00040 -0.00034 1.89988 A26 1.90074 -0.00004 0.00007 -0.00013 -0.00006 1.90068 A27 1.90066 -0.00005 0.00000 0.00033 0.00033 1.90099 A28 1.92052 0.00003 -0.00006 0.00020 0.00014 1.92066 A29 1.92063 0.00003 -0.00003 0.00007 0.00004 1.92068 A30 1.92070 0.00002 -0.00004 -0.00007 -0.00011 1.92059 D1 -1.04800 0.00003 -0.00007 0.00358 0.00351 -1.04449 D2 1.04671 0.00002 -0.00013 0.00411 0.00398 1.05069 D3 3.14093 0.00003 -0.00008 0.00372 0.00364 -3.13862 D4 1.04639 0.00003 -0.00008 0.00343 0.00335 1.04974 D5 3.14110 0.00001 -0.00014 0.00396 0.00382 -3.13827 D6 -1.04787 0.00003 -0.00009 0.00356 0.00348 -1.04439 D7 3.14075 0.00001 -0.00008 0.00350 0.00342 -3.13902 D8 -1.04773 -0.00001 -0.00014 0.00404 0.00389 -1.04384 D9 1.04649 0.00001 -0.00009 0.00364 0.00355 1.05004 D10 1.04699 -0.00001 -0.00014 0.00088 0.00075 1.04774 D11 3.14104 0.00001 -0.00012 0.00063 0.00052 3.14156 D12 -1.04775 0.00001 -0.00010 0.00058 0.00048 -1.04727 D13 -1.04739 -0.00003 -0.00012 0.00077 0.00066 -1.04673 D14 1.04666 0.00000 -0.00010 0.00052 0.00042 1.04708 D15 3.14106 -0.00001 -0.00008 0.00047 0.00039 3.14144 D16 3.14130 0.00000 -0.00014 0.00087 0.00073 -3.14116 D17 -1.04784 0.00002 -0.00013 0.00062 0.00049 -1.04735 D18 1.04656 0.00001 -0.00011 0.00057 0.00046 1.04701 D19 1.04563 0.00003 0.00006 -0.00005 0.00001 1.04565 D20 3.14035 0.00000 0.00004 0.00012 0.00017 3.14052 D21 -1.04873 0.00002 0.00004 0.00000 0.00004 -1.04869 D22 3.14024 0.00000 0.00001 0.00029 0.00030 3.14054 D23 -1.04823 -0.00003 -0.00001 0.00046 0.00045 -1.04778 D24 1.04588 -0.00001 -0.00001 0.00034 0.00032 1.04620 D25 -1.04851 0.00002 0.00006 0.00008 0.00014 -1.04838 D26 1.04620 0.00000 0.00004 0.00025 0.00029 1.04649 D27 3.14031 0.00002 0.00004 0.00012 0.00016 3.14047 D28 1.04713 -0.00002 -0.00002 0.00106 0.00104 1.04818 D29 3.14134 0.00000 -0.00001 0.00098 0.00097 -3.14088 D30 -1.04716 -0.00002 -0.00002 0.00101 0.00100 -1.04616 D31 -1.04747 0.00001 0.00003 0.00068 0.00071 -1.04675 D32 1.04674 0.00003 0.00004 0.00060 0.00064 1.04738 D33 3.14142 0.00000 0.00003 0.00064 0.00067 -3.14109 D34 3.14135 0.00001 -0.00001 0.00109 0.00108 -3.14076 D35 -1.04763 0.00002 0.00000 0.00101 0.00101 -1.04662 D36 1.04705 0.00000 -0.00001 0.00105 0.00103 1.04809 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.006320 0.001800 NO RMS Displacement 0.001449 0.001200 NO Predicted change in Energy=-2.851568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195108 0.073252 -0.000021 2 6 0 0.308004 0.784471 -1.232919 3 1 0 -0.058109 1.811100 -1.223232 4 1 0 1.397967 0.776181 -1.225137 5 1 0 -0.063127 0.264105 -2.115769 6 6 0 0.307302 0.784903 1.232759 7 1 0 -0.062010 1.810387 1.223282 8 1 0 -0.061197 0.264031 2.116502 9 1 0 1.397229 0.779759 1.223961 10 6 0 -1.704630 0.073067 -0.000074 11 1 0 -2.057637 -0.441546 -0.893705 12 1 0 -2.057253 -0.443306 0.892841 13 1 0 -2.056891 1.104571 0.001033 14 6 0 0.308618 -1.349792 0.000047 15 1 0 1.398622 -1.337661 0.000947 16 1 0 -0.060162 -1.854870 0.892885 17 1 0 -0.058691 -1.854751 -0.893400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509633 0.000000 3 H 2.129584 1.090000 0.000000 4 H 2.129063 1.090022 1.786398 0.000000 5 H 2.128435 1.089929 1.786013 1.786125 0.000000 6 C 1.509506 2.465678 2.686726 2.689030 3.408972 7 H 2.128808 2.687441 2.446518 3.032470 3.679709 8 H 2.129318 3.409661 3.680659 3.682120 4.232271 9 H 2.129042 2.687506 3.028271 2.449101 3.681349 10 C 1.509523 2.465097 2.688477 3.408997 2.684622 11 H 2.129015 2.685971 3.030036 3.678846 2.443247 12 H 2.128760 3.408920 3.681941 4.232201 3.678139 13 H 2.128346 2.686602 2.448089 3.680676 3.026934 14 C 1.509568 2.464809 3.409126 2.684683 2.686919 15 H 2.128533 2.686134 3.679045 2.443688 3.030322 16 H 2.129119 3.408916 4.232882 3.678939 3.679954 17 H 2.129304 2.686119 3.680660 3.025510 2.446172 6 7 8 9 10 6 C 0.000000 7 H 1.089999 0.000000 8 H 1.090000 1.785793 0.000000 9 H 1.089975 1.786498 1.785948 0.000000 10 C 2.464642 2.685719 2.686491 3.408696 0.000000 11 H 3.408661 3.679044 3.680348 4.232280 1.089962 12 H 2.686106 3.028089 2.445795 3.679535 1.090083 13 H 2.684911 2.443690 3.027294 3.678587 1.089995 14 C 2.465057 3.408871 2.687112 2.686639 2.465298 15 H 2.685819 3.679369 3.028541 2.445247 3.408861 16 H 2.686810 3.680119 2.446831 3.029004 2.686744 17 H 3.409147 4.232446 3.680863 3.680158 2.687681 11 12 13 14 15 11 H 0.000000 12 H 1.786547 0.000000 13 H 1.786347 1.786406 0.000000 14 C 2.687539 2.686288 3.408743 0.000000 15 H 3.680918 3.679459 4.231438 1.090073 0.000000 16 H 3.029736 2.445585 3.679758 1.090075 1.786368 17 H 2.448047 3.029370 3.681087 1.090021 1.786337 16 17 16 H 0.000000 17 H 1.786286 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 7 0 0.000009 0.000020 -0.000080 2 6 0 -1.099922 0.657672 -0.797975 3 1 0 -0.691669 1.526896 -1.313610 4 1 0 -1.487359 -0.058834 -1.522309 5 1 0 -1.892962 0.966073 -0.116857 6 6 0 1.109171 -0.429611 -0.929482 7 1 0 1.501109 0.449438 -1.441103 8 1 0 1.897546 -0.902761 -0.344082 9 1 0 0.707715 -1.136830 -1.655237 10 6 0 0.543144 0.980375 1.011140 11 1 0 -0.264575 1.285323 1.676432 12 1 0 1.335196 0.495652 1.582084 13 1 0 0.939998 1.847407 0.483075 14 6 0 -0.552444 -1.208356 0.716453 15 1 0 -0.940732 -1.909208 -0.022666 16 1 0 0.248301 -1.675558 1.289857 17 1 0 -1.352332 -0.888222 1.384165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6183255 4.6168817 4.6154246 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0840008928 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998799 -0.026724 -0.039671 -0.010593 Ang= -5.62 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181265372 A.U. after 7 cycles NFock= 7 Conv=0.15D-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 7 -0.000120572 -0.000075560 0.000020091 2 6 -0.000023853 -0.000171284 0.000179402 3 1 -0.000059072 0.000091382 0.000069440 4 1 0.000117435 0.000011543 0.000011785 5 1 -0.000030082 -0.000034726 -0.000194110 6 6 -0.000002300 0.000040531 -0.000092085 7 1 0.000015852 0.000120992 -0.000007497 8 1 -0.000114113 -0.000184423 -0.000000238 9 1 0.000165180 0.000057932 -0.000040663 10 6 0.000096576 0.000059458 0.000067049 11 1 0.000010455 -0.000082179 -0.000096887 12 1 0.000013283 -0.000038906 0.000022013 13 1 -0.000041700 0.000108010 -0.000003529 14 6 0.000085065 0.000163970 0.000100234 15 1 0.000070634 -0.000034257 -0.000000974 16 1 -0.000059700 -0.000030331 0.000061006 17 1 -0.000123088 -0.000002149 -0.000095036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194110 RMS 0.000087401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258625 RMS 0.000069574 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 1.34D-05 DEPred=-2.85D-07 R=-4.71D+01 Trust test=-4.71D+01 RLast= 1.15D-02 DXMaxT set to 1.26D-01 ITU= -1 1 -1 1 1 1 0 Eigenvalues --- 0.00408 0.00768 0.00790 0.00980 0.05150 Eigenvalues --- 0.05190 0.05544 0.06069 0.06166 0.06170 Eigenvalues --- 0.06170 0.06172 0.06188 0.06734 0.07341 Eigenvalues --- 0.11123 0.14437 0.14963 0.15508 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16125 0.18575 0.23300 0.28560 0.35384 Eigenvalues --- 0.35686 0.36183 0.36790 0.37066 0.37178 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.39004 0.41408 0.60853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.72472761D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.38045 0.04517 0.28754 0.26401 0.02283 Iteration 1 RMS(Cart)= 0.00090900 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85279 -0.00010 -0.00031 0.00008 -0.00023 2.85256 R2 2.85255 -0.00008 -0.00019 0.00002 -0.00017 2.85238 R3 2.85258 -0.00008 -0.00019 0.00002 -0.00017 2.85242 R4 2.85267 -0.00010 -0.00015 0.00001 -0.00015 2.85252 R5 2.05980 0.00011 0.00026 -0.00003 0.00023 2.06003 R6 2.05984 0.00011 0.00021 0.00001 0.00022 2.06006 R7 2.05967 0.00018 0.00032 0.00001 0.00033 2.05999 R8 2.05980 0.00011 0.00030 -0.00005 0.00025 2.06005 R9 2.05980 0.00013 0.00028 -0.00002 0.00026 2.06006 R10 2.05975 0.00016 0.00031 -0.00001 0.00030 2.06005 R11 2.05973 0.00012 0.00031 -0.00003 0.00028 2.06001 R12 2.05996 0.00004 0.00018 -0.00003 0.00015 2.06011 R13 2.05979 0.00011 0.00027 -0.00003 0.00024 2.06003 R14 2.05994 0.00008 0.00018 -0.00001 0.00017 2.06011 R15 2.05994 0.00008 0.00016 0.00000 0.00016 2.06010 R16 2.05984 0.00012 0.00024 0.00000 0.00023 2.06007 A1 1.91128 -0.00004 -0.00051 0.00015 -0.00036 1.91092 A2 1.91059 0.00000 0.00002 0.00002 0.00004 1.91063 A3 1.91022 0.00004 0.00023 -0.00002 0.00021 1.91043 A4 1.91019 0.00004 0.00036 -0.00009 0.00027 1.91046 A5 1.91063 -0.00001 0.00009 -0.00011 -0.00003 1.91060 A6 1.91089 -0.00004 -0.00019 0.00006 -0.00013 1.91075 A7 1.90131 -0.00014 -0.00062 0.00006 -0.00056 1.90075 A8 1.90058 0.00000 -0.00005 0.00002 -0.00003 1.90055 A9 1.89981 0.00014 0.00051 0.00008 0.00059 1.90041 A10 1.92087 0.00003 -0.00016 0.00000 -0.00016 1.92071 A11 1.92037 0.00000 0.00018 -0.00012 0.00006 1.92043 A12 1.92052 -0.00003 0.00014 -0.00003 0.00010 1.92063 A13 1.90040 0.00006 0.00017 0.00010 0.00027 1.90068 A14 1.90110 -0.00026 -0.00038 -0.00038 -0.00076 1.90035 A15 1.90075 0.00003 -0.00014 0.00009 -0.00005 1.90070 A16 1.91993 0.00010 0.00039 -0.00004 0.00035 1.92028 A17 1.92109 -0.00004 -0.00034 0.00009 -0.00025 1.92084 A18 1.92021 0.00011 0.00028 0.00013 0.00041 1.92062 A19 1.90071 -0.00008 -0.00015 -0.00009 -0.00023 1.90047 A20 1.90024 -0.00004 0.00026 -0.00015 0.00012 1.90035 A21 1.89976 0.00004 0.00050 -0.00009 0.00041 1.90016 A22 1.92108 0.00003 -0.00030 0.00011 -0.00020 1.92088 A23 1.92087 0.00003 -0.00013 0.00011 -0.00001 1.92086 A24 1.92081 0.00002 -0.00017 0.00010 -0.00007 1.92073 A25 1.89988 0.00008 0.00041 0.00005 0.00046 1.90034 A26 1.90068 -0.00002 -0.00001 -0.00001 -0.00002 1.90066 A27 1.90099 -0.00013 -0.00041 -0.00001 -0.00043 1.90056 A28 1.92066 0.00000 -0.00005 0.00004 -0.00002 1.92064 A29 1.92068 0.00004 -0.00001 0.00006 0.00005 1.92072 A30 1.92059 0.00003 0.00008 -0.00013 -0.00004 1.92055 D1 -1.04449 0.00000 -0.00301 0.00113 -0.00187 -1.04636 D2 1.05069 -0.00004 -0.00360 0.00118 -0.00242 1.04827 D3 -3.13862 0.00000 -0.00316 0.00120 -0.00196 -3.14058 D4 1.04974 0.00003 -0.00287 0.00113 -0.00174 1.04800 D5 -3.13827 -0.00002 -0.00346 0.00118 -0.00228 -3.14055 D6 -1.04439 0.00003 -0.00302 0.00120 -0.00183 -1.04622 D7 -3.13902 0.00001 -0.00295 0.00120 -0.00175 -3.14077 D8 -1.04384 -0.00003 -0.00354 0.00124 -0.00230 -1.04613 D9 1.05004 0.00001 -0.00310 0.00126 -0.00184 1.04820 D10 1.04774 0.00000 -0.00075 0.00083 0.00007 1.04782 D11 3.14156 0.00001 -0.00040 0.00062 0.00021 -3.14141 D12 -1.04727 0.00000 -0.00037 0.00060 0.00024 -1.04703 D13 -1.04673 0.00000 -0.00069 0.00077 0.00008 -1.04665 D14 1.04708 0.00000 -0.00034 0.00056 0.00022 1.04731 D15 3.14144 0.00000 -0.00030 0.00054 0.00024 -3.14150 D16 -3.14116 0.00002 -0.00073 0.00082 0.00010 -3.14107 D17 -1.04735 0.00003 -0.00038 0.00061 0.00024 -1.04711 D18 1.04701 0.00002 -0.00034 0.00060 0.00026 1.04727 D19 1.04565 0.00004 0.00028 -0.00009 0.00018 1.04583 D20 3.14052 0.00000 -0.00002 -0.00010 -0.00013 3.14039 D21 -1.04869 0.00002 0.00022 -0.00013 0.00009 -1.04860 D22 3.14054 0.00001 -0.00012 0.00005 -0.00007 3.14047 D23 -1.04778 -0.00003 -0.00042 0.00004 -0.00037 -1.04815 D24 1.04620 0.00000 -0.00017 0.00002 -0.00016 1.04605 D25 -1.04838 0.00001 0.00009 -0.00011 -0.00002 -1.04839 D26 1.04649 -0.00003 -0.00021 -0.00012 -0.00032 1.04617 D27 3.14047 -0.00001 0.00004 -0.00014 -0.00010 3.14037 D28 1.04818 -0.00002 -0.00102 0.00008 -0.00094 1.04724 D29 -3.14088 0.00001 -0.00085 0.00015 -0.00070 -3.14157 D30 -1.04616 -0.00004 -0.00100 -0.00001 -0.00102 -1.04718 D31 -1.04675 0.00001 -0.00059 -0.00002 -0.00062 -1.04737 D32 1.04738 0.00004 -0.00042 0.00005 -0.00037 1.04701 D33 -3.14109 -0.00001 -0.00057 -0.00012 -0.00069 3.14140 D34 -3.14076 -0.00002 -0.00097 0.00012 -0.00085 3.14158 D35 -1.04662 0.00002 -0.00080 0.00019 -0.00061 -1.04723 D36 1.04809 -0.00004 -0.00095 0.00003 -0.00093 1.04716 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.003703 0.001800 NO RMS Displacement 0.000909 0.001200 YES Predicted change in Energy=-3.644516D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195125 0.073234 -0.000004 2 6 0 0.308062 0.784482 -1.232703 3 1 0 -0.059774 1.810628 -1.223299 4 1 0 1.398144 0.778141 -1.223657 5 1 0 -0.061275 0.263482 -2.116144 6 6 0 0.307646 0.784934 1.232490 7 1 0 -0.061452 1.810640 1.223236 8 1 0 -0.061007 0.263520 2.116017 9 1 0 1.397729 0.779779 1.223292 10 6 0 -1.704559 0.073122 -0.000096 11 1 0 -2.057375 -0.441659 -0.893886 12 1 0 -2.057375 -0.443451 0.892723 13 1 0 -2.057229 1.104618 0.001007 14 6 0 0.308313 -1.349829 0.000217 15 1 0 1.398416 -1.338395 0.000266 16 1 0 -0.060106 -1.854595 0.893483 17 1 0 -0.060105 -1.854750 -0.892945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509509 0.000000 3 H 2.129157 1.090123 0.000000 4 H 2.129020 1.090138 1.786493 0.000000 5 H 2.128886 1.090101 1.786291 1.786424 0.000000 6 C 1.509417 2.465193 2.686623 2.687358 3.409012 7 H 2.129029 2.687225 2.446535 3.030472 3.680374 8 H 2.128788 3.409037 3.680295 3.680676 4.232160 9 H 2.129048 2.686877 3.028659 2.446950 3.680637 10 C 1.509434 2.464954 2.687093 3.408947 2.685941 11 H 2.128876 2.685798 3.028484 3.679303 2.444494 12 H 2.128826 3.408893 3.680874 4.232253 3.679327 13 H 2.128658 2.686844 2.446875 3.680488 3.028807 14 C 1.509489 2.464828 3.408954 2.685862 2.686698 15 H 2.128866 2.686204 3.679644 2.444936 3.029174 16 H 2.129102 3.408951 4.232568 3.679684 3.680232 17 H 2.129013 2.686360 3.680235 3.027867 2.446042 6 7 8 9 10 6 C 0.000000 7 H 1.090133 0.000000 8 H 1.090136 1.786235 0.000000 9 H 1.090134 1.786584 1.786446 0.000000 10 C 2.464735 2.686133 2.686159 3.408847 0.000000 11 H 3.408714 3.679506 3.679983 4.232269 1.090110 12 H 2.686577 3.028840 2.445760 3.680124 1.090162 13 H 2.685402 2.444470 3.027477 3.679162 1.090120 14 C 2.464897 3.408969 2.686243 2.686629 2.465045 15 H 2.686388 3.680121 3.028605 2.445906 3.408935 16 H 2.686501 3.680039 2.445609 3.028859 2.686783 17 H 3.408907 4.232411 3.679799 3.680283 2.686652 11 12 13 14 15 11 H 0.000000 12 H 1.786610 0.000000 13 H 1.786563 1.786527 0.000000 14 C 2.687131 2.685995 3.408827 0.000000 15 H 3.680508 3.679660 4.231997 1.090163 0.000000 16 H 3.029878 2.445487 3.679940 1.090159 1.786501 17 H 2.446613 3.028112 3.680424 1.090144 1.786542 16 17 16 H 0.000000 17 H 1.786428 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 7 0 0.000017 0.000029 -0.000039 2 6 0 -1.144309 0.674752 -0.716899 3 1 0 -0.776195 1.583962 -1.192499 4 1 0 -1.540184 -0.006928 -1.469890 5 1 0 -1.919521 0.920600 0.008997 6 6 0 1.082832 -0.345359 -0.993295 7 1 0 1.434461 0.572062 -1.465615 8 1 0 1.903435 -0.831792 -0.465668 9 1 0 0.670735 -1.018693 -1.745086 10 6 0 0.557477 0.932859 1.047557 11 1 0 -0.231831 1.176938 1.758724 12 1 0 1.381680 0.436025 1.559708 13 1 0 0.913656 1.839709 0.558556 14 6 0 -0.496038 -1.262231 0.662674 15 1 0 -0.896171 -1.928319 -0.101966 16 1 0 0.336908 -1.741715 1.177206 17 1 0 -1.276864 -1.002180 1.377585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179007 4.6172945 4.6166186 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0877884056 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999311 -0.029678 -0.018517 -0.012395 Ang= -4.25 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181259689 A.U. after 7 cycles NFock= 7 Conv=0.12D-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 7 -0.000022762 -0.000029985 -0.000087119 2 6 0.000009296 0.000010469 -0.000021967 3 1 0.000001968 0.000035230 0.000076057 4 1 0.000010184 -0.000000289 0.000050927 5 1 -0.000020672 -0.000081287 0.000017588 6 6 -0.000016591 -0.000062213 0.000028382 7 1 -0.000011267 0.000083574 -0.000057778 8 1 0.000004900 -0.000053820 0.000038522 9 1 0.000059301 0.000019886 -0.000058838 10 6 0.000088615 0.000020788 0.000020336 11 1 -0.000018233 -0.000040382 -0.000021036 12 1 -0.000041067 -0.000007615 -0.000010947 13 1 -0.000042499 0.000047453 0.000002759 14 6 0.000038096 -0.000060720 -0.000002903 15 1 0.000020850 0.000026209 0.000017388 16 1 0.000001972 0.000026698 0.000041465 17 1 -0.000062090 0.000066003 -0.000032838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088615 RMS 0.000041837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122570 RMS 0.000038928 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 5.68D-06 DEPred=-3.64D-07 R=-1.56D+01 Trust test=-1.56D+01 RLast= 6.78D-03 DXMaxT set to 6.31D-02 ITU= -1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00251 0.00667 0.00769 0.00884 0.05055 Eigenvalues --- 0.05239 0.05488 0.06085 0.06135 0.06169 Eigenvalues --- 0.06169 0.06172 0.06291 0.06679 0.07031 Eigenvalues --- 0.12252 0.13618 0.14837 0.15268 0.15920 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16117 0.18608 0.26924 0.32170 0.34753 Eigenvalues --- 0.35651 0.36685 0.36981 0.37097 0.37216 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37237 0.38050 0.40610 0.46723 0.63700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.20002799D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.25187 0.17347 -0.16039 0.33196 0.40309 Iteration 1 RMS(Cart)= 0.00038639 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85256 -0.00012 -0.00011 -0.00003 -0.00014 2.85242 R2 2.85238 -0.00003 -0.00002 -0.00002 -0.00004 2.85234 R3 2.85242 0.00001 0.00000 0.00000 0.00000 2.85241 R4 2.85252 -0.00006 0.00003 -0.00010 -0.00007 2.85245 R5 2.06003 0.00003 0.00009 -0.00004 0.00005 2.06009 R6 2.06006 0.00001 0.00005 -0.00003 0.00003 2.06009 R7 2.05999 0.00003 0.00009 -0.00003 0.00006 2.06006 R8 2.06005 0.00008 0.00013 -0.00002 0.00011 2.06016 R9 2.06006 0.00006 0.00010 -0.00001 0.00008 2.06014 R10 2.06005 0.00006 0.00011 -0.00002 0.00009 2.06014 R11 2.06001 0.00004 0.00011 -0.00004 0.00008 2.06008 R12 2.06011 0.00001 0.00006 -0.00004 0.00002 2.06012 R13 2.06003 0.00006 0.00010 -0.00002 0.00008 2.06011 R14 2.06011 0.00002 0.00005 -0.00002 0.00003 2.06014 R15 2.06010 0.00002 0.00003 0.00000 0.00003 2.06013 R16 2.06007 0.00002 0.00007 -0.00004 0.00004 2.06011 A1 1.91092 -0.00005 -0.00035 0.00011 -0.00024 1.91068 A2 1.91063 0.00001 0.00003 -0.00003 0.00000 1.91063 A3 1.91043 0.00001 0.00011 -0.00010 0.00000 1.91044 A4 1.91046 0.00004 0.00018 0.00004 0.00022 1.91068 A5 1.91060 0.00000 0.00014 -0.00015 -0.00001 1.91059 A6 1.91075 -0.00002 -0.00011 0.00014 0.00003 1.91078 A7 1.90075 -0.00006 -0.00034 0.00014 -0.00021 1.90055 A8 1.90055 -0.00005 -0.00003 -0.00013 -0.00015 1.90040 A9 1.90041 -0.00007 0.00012 -0.00017 -0.00005 1.90036 A10 1.92071 0.00003 -0.00007 0.00004 -0.00003 1.92068 A11 1.92043 0.00009 0.00020 0.00008 0.00028 1.92071 A12 1.92063 0.00006 0.00011 0.00003 0.00014 1.92077 A13 1.90068 -0.00005 -0.00010 0.00006 -0.00004 1.90063 A14 1.90035 0.00001 0.00019 -0.00027 -0.00009 1.90026 A15 1.90070 -0.00006 -0.00011 -0.00007 -0.00018 1.90052 A16 1.92028 0.00005 0.00020 0.00004 0.00024 1.92053 A17 1.92084 0.00002 -0.00017 0.00005 -0.00012 1.92072 A18 1.92062 0.00003 0.00000 0.00018 0.00018 1.92080 A19 1.90047 -0.00002 0.00000 -0.00009 -0.00009 1.90038 A20 1.90035 0.00005 0.00015 0.00003 0.00019 1.90054 A21 1.90016 0.00004 0.00024 -0.00005 0.00019 1.90035 A22 1.92088 -0.00003 -0.00018 0.00001 -0.00017 1.92071 A23 1.92086 -0.00001 -0.00010 0.00009 -0.00002 1.92084 A24 1.92073 -0.00003 -0.00009 0.00001 -0.00009 1.92065 A25 1.90034 -0.00001 0.00011 -0.00005 0.00006 1.90040 A26 1.90066 -0.00002 -0.00002 -0.00001 -0.00003 1.90064 A27 1.90056 -0.00012 -0.00016 -0.00020 -0.00036 1.90020 A28 1.92064 0.00002 -0.00002 0.00001 -0.00001 1.92063 A29 1.92072 0.00007 -0.00004 0.00022 0.00019 1.92091 A30 1.92055 0.00007 0.00011 0.00003 0.00014 1.92069 D1 -1.04636 0.00000 -0.00169 0.00128 -0.00041 -1.04677 D2 1.04827 -0.00002 -0.00199 0.00133 -0.00065 1.04762 D3 -3.14058 -0.00002 -0.00180 0.00120 -0.00060 -3.14118 D4 1.04800 0.00003 -0.00166 0.00137 -0.00029 1.04771 D5 -3.14055 0.00000 -0.00196 0.00143 -0.00054 -3.14109 D6 -1.04622 0.00000 -0.00177 0.00129 -0.00048 -1.04670 D7 -3.14077 0.00002 -0.00171 0.00146 -0.00025 -3.14102 D8 -1.04613 -0.00001 -0.00201 0.00152 -0.00049 -1.04663 D9 1.04820 -0.00001 -0.00182 0.00139 -0.00044 1.04776 D10 1.04782 -0.00001 -0.00088 0.00126 0.00038 1.04819 D11 -3.14141 0.00002 -0.00059 0.00118 0.00060 -3.14082 D12 -1.04703 0.00003 -0.00054 0.00120 0.00066 -1.04637 D13 -1.04665 -0.00002 -0.00081 0.00120 0.00039 -1.04626 D14 1.04731 0.00002 -0.00052 0.00113 0.00061 1.04792 D15 -3.14150 0.00003 -0.00047 0.00115 0.00067 -3.14082 D16 -3.14107 -0.00002 -0.00087 0.00110 0.00023 -3.14084 D17 -1.04711 0.00001 -0.00058 0.00103 0.00044 -1.04667 D18 1.04727 0.00002 -0.00054 0.00105 0.00051 1.04778 D19 1.04583 0.00002 0.00023 -0.00005 0.00018 1.04601 D20 3.14039 0.00001 0.00010 -0.00007 0.00003 3.14042 D21 -1.04860 0.00002 0.00022 -0.00007 0.00015 -1.04845 D22 3.14047 -0.00001 -0.00007 0.00008 0.00002 3.14049 D23 -1.04815 -0.00003 -0.00020 0.00007 -0.00013 -1.04829 D24 1.04605 -0.00001 -0.00008 0.00006 -0.00002 1.04603 D25 -1.04839 0.00001 0.00015 0.00000 0.00015 -1.04824 D26 1.04617 -0.00001 0.00002 -0.00001 0.00001 1.04618 D27 3.14037 0.00001 0.00014 -0.00002 0.00012 3.14049 D28 1.04724 -0.00002 -0.00039 -0.00013 -0.00052 1.04671 D29 -3.14157 -0.00002 -0.00036 -0.00016 -0.00051 3.14110 D30 -1.04718 -0.00003 -0.00032 -0.00025 -0.00057 -1.04775 D31 -1.04737 0.00003 -0.00011 -0.00010 -0.00022 -1.04759 D32 1.04701 0.00002 -0.00008 -0.00013 -0.00021 1.04680 D33 3.14140 0.00002 -0.00004 -0.00022 -0.00027 3.14114 D34 3.14158 -0.00001 -0.00035 -0.00014 -0.00050 3.14108 D35 -1.04723 -0.00002 -0.00032 -0.00017 -0.00049 -1.04772 D36 1.04716 -0.00002 -0.00028 -0.00026 -0.00054 1.04662 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001394 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-3.174978D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5094 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5094 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5095 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0901 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0901 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0901 -DE/DX = 0.0001 ! ! R9 R(6,8) 1.0901 -DE/DX = 0.0001 ! ! R10 R(6,9) 1.0901 -DE/DX = 0.0001 ! ! R11 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0902 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0901 -DE/DX = 0.0001 ! ! R14 R(14,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4877 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.471 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4598 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4616 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4692 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4781 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.9051 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 108.8936 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8852 -DE/DX = -0.0001 ! ! A10 A(3,2,4) 110.0484 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0327 -DE/DX = 0.0001 ! ! A12 A(4,2,5) 110.0437 -DE/DX = 0.0001 ! ! A13 A(1,6,7) 108.9008 -DE/DX = -0.0001 ! ! A14 A(1,6,8) 108.8818 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.9023 -DE/DX = -0.0001 ! ! A16 A(7,6,8) 110.0241 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0563 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0434 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.889 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8821 -DE/DX = 0.0001 ! ! A21 A(1,10,13) 108.8713 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0583 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0571 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0499 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8813 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.9 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.894 -DE/DX = -0.0001 ! ! A28 A(15,14,16) 110.0445 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0494 -DE/DX = 0.0001 ! ! A30 A(16,14,17) 110.0392 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -59.9522 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 60.0616 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -179.9421 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 60.0459 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -179.9403 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -59.9439 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -179.9528 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -59.939 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 60.0573 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0354 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -179.9897 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -59.9906 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -59.9685 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0063 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -179.9945 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -179.9698 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -59.9949 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0042 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 59.9216 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 179.9311 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0801 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 179.9358 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0547 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 59.934 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0684 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.9411 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9299 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0022 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 180.0011 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -59.999 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0097 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 59.9892 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 179.9891 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 179.9992 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0019 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 59.998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195125 0.073234 -0.000004 2 6 0 0.308062 0.784482 -1.232703 3 1 0 -0.059774 1.810628 -1.223299 4 1 0 1.398144 0.778141 -1.223657 5 1 0 -0.061275 0.263482 -2.116144 6 6 0 0.307646 0.784934 1.232490 7 1 0 -0.061452 1.810640 1.223236 8 1 0 -0.061007 0.263520 2.116017 9 1 0 1.397729 0.779779 1.223292 10 6 0 -1.704559 0.073122 -0.000096 11 1 0 -2.057375 -0.441659 -0.893886 12 1 0 -2.057375 -0.443451 0.892723 13 1 0 -2.057229 1.104618 0.001007 14 6 0 0.308313 -1.349829 0.000217 15 1 0 1.398416 -1.338395 0.000266 16 1 0 -0.060106 -1.854595 0.893483 17 1 0 -0.060105 -1.854750 -0.892945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509509 0.000000 3 H 2.129157 1.090123 0.000000 4 H 2.129020 1.090138 1.786493 0.000000 5 H 2.128886 1.090101 1.786291 1.786424 0.000000 6 C 1.509417 2.465193 2.686623 2.687358 3.409012 7 H 2.129029 2.687225 2.446535 3.030472 3.680374 8 H 2.128788 3.409037 3.680295 3.680676 4.232160 9 H 2.129048 2.686877 3.028659 2.446950 3.680637 10 C 1.509434 2.464954 2.687093 3.408947 2.685941 11 H 2.128876 2.685798 3.028484 3.679303 2.444494 12 H 2.128826 3.408893 3.680874 4.232253 3.679327 13 H 2.128658 2.686844 2.446875 3.680488 3.028807 14 C 1.509489 2.464828 3.408954 2.685862 2.686698 15 H 2.128866 2.686204 3.679644 2.444936 3.029174 16 H 2.129102 3.408951 4.232568 3.679684 3.680232 17 H 2.129013 2.686360 3.680235 3.027867 2.446042 6 7 8 9 10 6 C 0.000000 7 H 1.090133 0.000000 8 H 1.090136 1.786235 0.000000 9 H 1.090134 1.786584 1.786446 0.000000 10 C 2.464735 2.686133 2.686159 3.408847 0.000000 11 H 3.408714 3.679506 3.679983 4.232269 1.090110 12 H 2.686577 3.028840 2.445760 3.680124 1.090162 13 H 2.685402 2.444470 3.027477 3.679162 1.090120 14 C 2.464897 3.408969 2.686243 2.686629 2.465045 15 H 2.686388 3.680121 3.028605 2.445906 3.408935 16 H 2.686501 3.680039 2.445609 3.028859 2.686783 17 H 3.408907 4.232411 3.679799 3.680283 2.686652 11 12 13 14 15 11 H 0.000000 12 H 1.786610 0.000000 13 H 1.786563 1.786527 0.000000 14 C 2.687131 2.685995 3.408827 0.000000 15 H 3.680508 3.679660 4.231997 1.090163 0.000000 16 H 3.029878 2.445487 3.679940 1.090159 1.786501 17 H 2.446613 3.028112 3.680424 1.090144 1.786542 16 17 16 H 0.000000 17 H 1.786428 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 7 0 0.000017 0.000029 -0.000039 2 6 0 -1.144309 0.674752 -0.716899 3 1 0 -0.776195 1.583962 -1.192499 4 1 0 -1.540184 -0.006928 -1.469890 5 1 0 -1.919521 0.920600 0.008997 6 6 0 1.082832 -0.345359 -0.993295 7 1 0 1.434461 0.572062 -1.465615 8 1 0 1.903435 -0.831792 -0.465668 9 1 0 0.670735 -1.018693 -1.745086 10 6 0 0.557477 0.932859 1.047557 11 1 0 -0.231831 1.176938 1.758724 12 1 0 1.381680 0.436025 1.559708 13 1 0 0.913656 1.839709 0.558556 14 6 0 -0.496038 -1.262231 0.662674 15 1 0 -0.896171 -1.928319 -0.101966 16 1 0 0.336908 -1.741715 1.177206 17 1 0 -1.276864 -1.002180 1.377585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179007 4.6172945 4.6166186 ********************************************************************** 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 -10.41433 -10.41433 -10.41431 Alpha occ. eigenvalues -- -1.19643 -0.92558 -0.92556 -0.92552 -0.80747 Alpha occ. eigenvalues -- -0.69896 -0.69895 -0.69894 -0.62250 -0.62244 Alpha occ. eigenvalues -- -0.58037 -0.58035 -0.58033 -0.57936 -0.57934 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13300 -0.06864 -0.06664 -0.06661 -0.06661 Alpha virt. eigenvalues -- -0.02632 -0.02631 -0.02629 -0.01162 -0.01159 Alpha virt. eigenvalues -- -0.00426 -0.00425 -0.00423 0.03885 0.03888 Alpha virt. eigenvalues -- 0.03890 0.29161 0.29166 0.29169 0.29677 Alpha virt. eigenvalues -- 0.29684 0.37131 0.44842 0.44846 0.44849 Alpha virt. eigenvalues -- 0.54825 0.54826 0.54828 0.62477 0.62481 Alpha virt. eigenvalues -- 0.62486 0.67843 0.67851 0.67861 0.67971 Alpha virt. eigenvalues -- 0.73005 0.73119 0.73122 0.73124 0.73827 Alpha virt. eigenvalues -- 0.73830 0.77916 0.77918 0.77922 1.03589 Alpha virt. eigenvalues -- 1.03592 1.27478 1.27495 1.27507 1.30280 Alpha virt. eigenvalues -- 1.30284 1.30285 1.58821 1.61874 1.61876 Alpha virt. eigenvalues -- 1.61880 1.63893 1.63911 1.69269 1.69275 Alpha virt. eigenvalues -- 1.69284 1.82226 1.82228 1.82232 1.83661 Alpha virt. eigenvalues -- 1.86859 1.86861 1.86866 1.90597 1.91318 Alpha virt. eigenvalues -- 1.91325 1.91331 1.92361 1.92374 2.10497 Alpha virt. eigenvalues -- 2.10502 2.10505 2.21814 2.21823 2.21828 Alpha virt. eigenvalues -- 2.40712 2.40733 2.44134 2.44141 2.44152 Alpha virt. eigenvalues -- 2.47242 2.47833 2.47846 2.47861 2.66408 Alpha virt. eigenvalues -- 2.66416 2.66421 2.71267 2.71271 2.75276 Alpha virt. eigenvalues -- 2.75278 2.75283 2.95991 3.03763 3.03766 Alpha virt. eigenvalues -- 3.03776 3.20525 3.20529 3.20538 3.23329 Alpha virt. eigenvalues -- 3.23333 3.23335 3.32453 3.32462 3.96322 Alpha virt. eigenvalues -- 4.31128 4.33163 4.33178 4.33187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780202 0.240687 -0.028826 -0.028831 -0.028840 0.240728 2 C 0.240687 4.928649 0.390125 0.390120 0.390131 -0.045888 3 H -0.028826 0.390125 0.499881 -0.023029 -0.023057 -0.002985 4 H -0.028831 0.390120 -0.023029 0.499887 -0.023039 -0.002983 5 H -0.028840 0.390131 -0.023057 -0.023039 0.499936 0.003860 6 C 0.240728 -0.045888 -0.002985 -0.002983 0.003860 4.928752 7 H -0.028832 -0.002990 0.003150 -0.000387 0.000010 0.390128 8 H -0.028846 0.003862 0.000011 0.000010 -0.000192 0.390119 9 H -0.028834 -0.002983 -0.000389 0.003147 0.000011 0.390121 10 C 0.240683 -0.045932 -0.002978 0.003861 -0.002997 -0.045962 11 H -0.028844 -0.002996 -0.000389 0.000011 0.003164 0.003863 12 H -0.028844 0.003863 0.000010 -0.000192 0.000011 -0.002987 13 H -0.028855 -0.002984 0.003149 0.000010 -0.000389 -0.002997 14 C 0.240693 -0.045921 0.003860 -0.002992 -0.002990 -0.045924 15 H -0.028847 -0.002995 0.000011 0.003159 -0.000388 -0.002989 16 H -0.028824 0.003861 -0.000192 0.000011 0.000010 -0.002991 17 H -0.028841 -0.002985 0.000010 -0.000390 0.003152 0.003862 7 8 9 10 11 12 1 N -0.028832 -0.028846 -0.028834 0.240683 -0.028844 -0.028844 2 C -0.002990 0.003862 -0.002983 -0.045932 -0.002996 0.003863 3 H 0.003150 0.000011 -0.000389 -0.002978 -0.000389 0.000010 4 H -0.000387 0.000010 0.003147 0.003861 0.000011 -0.000192 5 H 0.000010 -0.000192 0.000011 -0.002997 0.003164 0.000011 6 C 0.390128 0.390119 0.390121 -0.045962 0.003863 -0.002987 7 H 0.499859 -0.023058 -0.023018 -0.002996 0.000010 -0.000389 8 H -0.023058 0.499941 -0.023035 -0.002988 0.000010 0.003156 9 H -0.023018 -0.023035 0.499845 0.003862 -0.000192 0.000010 10 C -0.002996 -0.002988 0.003862 4.928675 0.390136 0.390125 11 H 0.000010 0.000010 -0.000192 0.390136 0.499873 -0.023027 12 H -0.000389 0.003156 0.000010 0.390125 -0.023027 0.499905 13 H 0.003165 -0.000391 0.000011 0.390138 -0.023033 -0.023037 14 C 0.003861 -0.002995 -0.002985 -0.045905 -0.002986 -0.002993 15 H 0.000010 -0.000389 0.003154 0.003862 0.000010 0.000011 16 H 0.000011 0.003157 -0.000389 -0.002992 -0.000387 0.003157 17 H -0.000192 0.000011 0.000010 -0.002984 0.003150 -0.000389 13 14 15 16 17 1 N -0.028855 0.240693 -0.028847 -0.028824 -0.028841 2 C -0.002984 -0.045921 -0.002995 0.003861 -0.002985 3 H 0.003149 0.003860 0.000011 -0.000192 0.000010 4 H 0.000010 -0.002992 0.003159 0.000011 -0.000390 5 H -0.000389 -0.002990 -0.000388 0.000010 0.003152 6 C -0.002997 -0.045924 -0.002989 -0.002991 0.003862 7 H 0.003165 0.003861 0.000010 0.000011 -0.000192 8 H -0.000391 -0.002995 -0.000389 0.003157 0.000011 9 H 0.000011 -0.002985 0.003154 -0.000389 0.000010 10 C 0.390138 -0.045905 0.003862 -0.002992 -0.002984 11 H -0.023033 -0.002986 0.000010 -0.000387 0.003150 12 H -0.023037 -0.002993 0.000011 0.003157 -0.000389 13 H 0.499921 0.003863 -0.000193 0.000010 0.000010 14 C 0.003863 4.928656 0.390118 0.390120 0.390123 15 H -0.000193 0.390118 0.499930 -0.023033 -0.023039 16 H 0.000010 0.390120 -0.023033 0.499896 -0.023045 17 H 0.000010 0.390123 -0.023039 -0.023045 0.499919 Mulliken charges: 1 1 N -0.396927 2 C -0.195623 3 H 0.181637 4 H 0.181627 5 H 0.181609 6 C -0.195727 7 H 0.181657 8 H 0.181619 9 H 0.181653 10 C -0.195609 11 H 0.181626 12 H 0.181611 13 H 0.181600 14 C -0.195602 15 H 0.181609 16 H 0.181621 17 H 0.181620 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396927 2 C 0.349250 6 C 0.349203 10 C 0.349227 14 C 0.349248 Electronic spatial extent (au): = 447.1316 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8356 YY= -25.8375 ZZ= -25.8390 XY= -0.0004 XZ= -0.0003 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0018 YY= -0.0001 ZZ= -0.0017 XY= -0.0004 XZ= -0.0003 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0652 YYY= -0.3506 ZZZ= 0.0347 XYY= -0.2617 XXY= 0.1746 XXZ= -0.6059 XZZ= 0.3261 YZZ= 0.1758 YYZ= 0.5670 XYZ= 0.6997 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -177.2544 YYYY= -176.0928 ZZZZ= -179.6966 XXXY= -4.6955 XXXZ= -0.3596 YYYX= 4.3640 YYYZ= -2.7478 ZZZX= -0.5941 ZZZY= 3.2939 XXYY= -57.7553 XXZZ= -54.0973 YYZZ= -55.2173 XXYZ= -0.5539 YYXZ= 0.9498 ZZXY= 0.3259 N-N= 2.130877884056D+02 E-N=-9.116366633599D+02 KE= 2.120124178709D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\26- Jan-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\NMe4 Optimisatio n\\1,1\N,-0.1951251646,0.0732336559,-0.0000040091\C,0.3080624551,0.784 4823684,-1.2327026098\H,-0.0597744951,1.8106280859,-1.2232986295\H,1.3 981440316,0.7781409429,-1.2236569488\H,-0.0612746435,0.2634815989,-2.1 161436536\C,0.3076462007,0.7849343437,1.2324903027\H,-0.0614522097,1.8 106396906,1.223236229\H,-0.0610070439,0.263519802,2.1160167562\H,1.397 7288083,0.7797792224,1.2232922793\C,-1.7045594154,0.073121832,-0.00009 57779\H,-2.0573748288,-0.4416591173,-0.893886136\H,-2.0573748651,-0.44 34514796,0.8927233003\H,-2.0572290344,1.1046184997,0.0010072913\C,0.30 83131372,-1.3498292875,0.0002165433\H,1.3984162538,-1.3383950043,0.000 2663945\H,-0.060106405,-1.8545953983,0.893483202\H,-0.0601050412,-1.85 47501953,-0.892944616\\Version=ES64L-G09RevD.01\State=1-A\HF=-214.1812 597\RMSD=1.240e-09\RMSF=4.184e-05\Dipole=-0.0000534,0.00004,0.000026\Q uadrupole=-0.0010205,-0.0002379,0.0012584,-0.0006051,-0.0004385,0.0001 264\PG=C01 [X(C4H12N1)]\\@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 6 minutes 45.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 20:00:18 2014.