Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63967/Gau-23291.inp -scrdir=/home/scan-user-1/run/63967/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 23292. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729197.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- N(CH3)4_opt_HCP --------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.86302 0.2645 0. H 3.50637 1.27331 0.0002 H 3.50635 -0.23973 -0.87375 H 3.50635 -0.24007 0.87355 C 5.91636 0.99044 1.2574 H 5.5581 0.48717 2.13105 H 6.98636 0.98873 1.25838 H 5.56131 1.99981 1.25643 C 5.91634 -1.18745 0. H 5.55947 -1.69191 -0.87353 H 6.98634 -1.18746 -0.00023 H 5.55986 -1.69178 0.87377 C 5.91636 0.99044 -1.2574 H 6.98636 0.99058 -1.25731 H 5.55984 0.48594 -2.13106 H 5.55956 1.9992 -1.2575 N 5.40302 0.26448 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4713 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 59.9889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.9889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0111 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.9889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0111 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0111 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.9889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.8889 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.1111 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.8889 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.8889 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.8889 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.1111 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.1111 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.8889 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.8889 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9867 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9866 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0133 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9867 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0133 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9867 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0133 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9867 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9867 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 179.9897 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.9897 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0103 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.0103 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.9897 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 59.9897 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 59.9897 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0103 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 179.9897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.863023 0.264503 0.000000 2 1 0 3.506369 1.273313 0.000196 3 1 0 3.506350 -0.239727 -0.873749 4 1 0 3.506350 -0.240065 0.873554 5 6 0 5.916365 0.990440 1.257405 6 1 0 5.558096 0.487172 2.131055 7 1 0 6.986363 0.988733 1.258383 8 1 0 5.561309 1.999813 1.256428 9 6 0 5.916338 -1.187449 0.000000 10 1 0 5.559474 -1.691915 -0.873534 11 1 0 6.986338 -1.187461 -0.000235 12 1 0 5.559858 -1.691779 0.873769 13 6 0 5.916365 0.990440 -1.257405 14 1 0 6.986365 0.990584 -1.257314 15 1 0 5.559840 0.485936 -2.131056 16 1 0 5.559563 1.999198 -1.257496 17 7 0 5.403023 0.264484 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732887 3.444314 2.733068 0.000000 6 H 2.732078 3.060745 3.710376 2.513930 1.070000 7 H 3.444313 3.711385 4.262111 3.710597 1.070000 8 H 2.733878 2.515691 3.711610 3.063740 1.070000 9 C 2.514810 3.444314 2.733067 2.732888 2.514809 10 H 2.732869 3.710959 2.514789 3.061944 3.444314 11 H 3.444314 4.262112 3.711003 3.710982 2.733085 12 H 2.733086 3.711026 3.062543 2.514830 2.732869 13 C 2.514809 2.733067 2.732887 3.444314 2.514810 14 H 3.444314 3.711016 3.710969 4.262112 2.732894 15 H 2.733061 3.062505 2.514802 3.711008 3.444314 16 H 2.732894 2.514817 3.061981 3.710977 2.733062 17 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733877 2.732077 3.444313 0.000000 10 H 3.711600 3.710385 4.262111 1.070000 0.000000 11 H 3.063767 2.513949 3.710610 1.070000 1.747303 12 H 2.515671 3.060718 3.711372 1.070000 1.747303 13 C 3.444314 2.733878 2.732079 2.514809 2.733085 14 H 3.711391 2.515698 3.060756 2.733061 3.062532 15 H 4.262111 3.711613 3.710374 2.732894 2.514835 16 H 3.710593 3.063731 2.513925 3.444314 3.711029 17 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732869 3.444314 0.000000 14 H 2.514782 3.710998 1.070000 0.000000 15 H 3.061953 3.710986 1.070000 1.747303 0.000000 16 H 3.710955 4.262112 1.070000 1.747303 1.747303 17 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 0.000000 Symmetry turned off by external request. 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 Rotational constants (GHZ): 4.4684125 4.4684121 4.4684108 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242935371 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43613902. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 271 IAlg= 4 N= 135 NDim= 135 NE2= 12308118 trying DSYEV. SCF Done: E(RB3LYP) = -214.175550298 A.U. after 12 cycles Convg = 0.2117D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64892 -10.40919 -10.40918 -10.40918 -10.40916 Alpha occ. eigenvalues -- -1.17609 -0.92246 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62284 -0.62284 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02727 -0.00422 -0.00422 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29124 Alpha virt. eigenvalues -- 0.29125 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55073 0.55073 0.55073 0.63064 0.63065 Alpha virt. eigenvalues -- 0.63065 0.67941 0.67941 0.67941 0.68891 Alpha virt. eigenvalues -- 0.73889 0.74434 0.74435 0.74435 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25414 1.25415 1.25416 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56844 1.58955 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66322 1.66324 Alpha virt. eigenvalues -- 1.66324 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89540 1.89540 1.89768 1.94452 Alpha virt. eigenvalues -- 1.94452 1.95061 1.95061 1.95062 2.12428 Alpha virt. eigenvalues -- 2.12429 2.12429 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40681 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70667 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26952 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35691 3.35691 3.92049 Alpha virt. eigenvalues -- 4.28930 4.32959 4.32960 4.32960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904612 0.392622 0.392628 0.392627 -0.041130 -0.002406 2 H 0.392622 0.496447 -0.024316 -0.024315 -0.002396 -0.000332 3 H 0.392628 -0.024316 0.496428 -0.024312 0.003392 0.000004 4 H 0.392627 -0.024315 -0.024312 0.496428 -0.002410 0.002708 5 C -0.041130 -0.002396 0.003392 -0.002410 4.904600 0.392624 6 H -0.002406 -0.000332 0.000004 0.002708 0.392624 0.496441 7 H 0.003393 0.000004 -0.000165 0.000004 0.392625 -0.024316 8 H -0.002402 0.002699 0.000003 -0.000329 0.392625 -0.024314 9 C -0.041114 0.003392 -0.002405 -0.002402 -0.041122 -0.002401 10 H -0.002403 0.000004 0.002702 -0.000331 0.003393 0.000003 11 H 0.003392 -0.000165 0.000004 0.000004 -0.002410 -0.000329 12 H -0.002405 0.000004 -0.000330 0.002702 -0.002398 0.002698 13 C -0.041130 -0.002404 -0.002401 0.003392 -0.041133 0.003393 14 H 0.003393 0.000004 0.000004 -0.000165 -0.002396 0.000004 15 H -0.002406 -0.000330 0.002703 0.000004 0.003393 -0.000165 16 H -0.002403 0.002704 -0.000331 0.000004 -0.002410 0.000004 17 N 0.240156 -0.026910 -0.026909 -0.026907 0.240186 -0.026906 7 8 9 10 11 12 1 C 0.003393 -0.002402 -0.041114 -0.002403 0.003392 -0.002405 2 H 0.000004 0.002699 0.003392 0.000004 -0.000165 0.000004 3 H -0.000165 0.000003 -0.002405 0.002702 0.000004 -0.000330 4 H 0.000004 -0.000329 -0.002402 -0.000331 0.000004 0.002702 5 C 0.392625 0.392625 -0.041122 0.003393 -0.002410 -0.002398 6 H -0.024316 -0.024314 -0.002401 0.000003 -0.000329 0.002698 7 H 0.496432 -0.024313 -0.002406 0.000004 0.002708 -0.000332 8 H -0.024313 0.496435 0.003393 -0.000165 0.000004 0.000004 9 C -0.002406 0.003393 4.904700 0.392622 0.392624 0.392622 10 H 0.000004 -0.000165 0.392622 0.496399 -0.024311 -0.024310 11 H 0.002708 0.000004 0.392624 -0.024311 0.496411 -0.024312 12 H -0.000332 0.000004 0.392622 -0.024310 -0.024312 0.496399 13 C -0.002402 -0.002405 -0.041122 -0.002406 -0.002402 0.003393 14 H 0.002698 -0.000332 -0.002405 -0.000330 0.002703 0.000004 15 H 0.000003 0.000004 -0.002401 0.002703 -0.000331 0.000004 16 H -0.000329 0.002708 0.003392 0.000004 0.000004 -0.000165 17 N -0.026907 -0.026904 0.240203 -0.026909 -0.026903 -0.026911 13 14 15 16 17 1 C -0.041130 0.003393 -0.002406 -0.002403 0.240156 2 H -0.002404 0.000004 -0.000330 0.002704 -0.026910 3 H -0.002401 0.000004 0.002703 -0.000331 -0.026909 4 H 0.003392 -0.000165 0.000004 0.000004 -0.026907 5 C -0.041133 -0.002396 0.003393 -0.002410 0.240186 6 H 0.003393 0.000004 -0.000165 0.000004 -0.026906 7 H -0.002402 0.002698 0.000003 -0.000329 -0.026907 8 H -0.002405 -0.000332 0.000004 0.002708 -0.026904 9 C -0.041122 -0.002405 -0.002401 0.003392 0.240203 10 H -0.002406 -0.000330 0.002703 0.000004 -0.026909 11 H -0.002402 0.002703 -0.000331 0.000004 -0.026903 12 H 0.003393 0.000004 0.000004 -0.000165 -0.026911 13 C 4.904600 0.392626 0.392624 0.392624 0.240186 14 H 0.392626 0.496431 -0.024317 -0.024313 -0.026909 15 H 0.392624 -0.024317 0.496441 -0.024313 -0.026906 16 H 0.392624 -0.024313 -0.024313 0.496435 -0.026902 17 N 0.240186 -0.026909 -0.026906 -0.026902 6.781518 Mulliken atomic charges: 1 1 C -0.195022 2 H 0.183289 3 H 0.183300 4 H 0.183298 5 C -0.195033 6 H 0.183290 7 H 0.183300 8 H 0.183290 9 C -0.195171 10 H 0.183331 11 H 0.183310 12 H 0.183333 13 C -0.195034 14 H 0.183303 15 H 0.183290 16 H 0.183288 17 N -0.419365 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354865 5 C 0.354848 9 C 0.354804 13 C 0.354848 17 N -0.419365 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 4846.6740 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 25.9519 Y= 1.2704 Z= 0.0000 Tot= 25.9829 Quadrupole moment (field-independent basis, Debye-Ang): XX= 114.7956 YY= -25.0869 ZZ= -25.4230 XY= 6.8638 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 93.3670 YY= -46.5154 ZZ= -46.8516 XY= 6.8638 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 343.3054 YYY= -21.6484 ZZZ= 0.0001 XYY= -134.4356 XXY= 30.3584 XXZ= 0.0017 XZZ= -136.2543 YZZ= -5.1561 YYZ= -0.0017 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.4784 YYYY= -185.5823 ZZZZ= -173.2900 XXXY= 90.7437 XXXZ= 0.0300 YYYX= -120.8040 YYYZ= -0.0026 ZZZX= -0.0048 ZZZY= 0.0036 XXYY= -783.2514 XXZZ= -791.3021 YYZZ= -58.7164 XXYZ= 0.0041 YYXZ= -0.0071 ZZXY= -22.8416 N-N= 2.108242935371D+02 E-N=-9.072956625963D+02 KE= 2.121356273235D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022709828 0.000031377 -0.000002005 2 1 -0.001708231 0.014700219 0.000003293 3 1 -0.001725655 -0.007364705 -0.012727574 4 1 -0.001725137 -0.007370476 0.012723567 5 6 -0.007595713 -0.010781234 -0.018615287 6 1 -0.006356928 -0.008945140 0.009910359 7 1 0.014432334 -0.001600123 -0.002775440 8 1 -0.006333497 0.013094220 -0.002807901 9 6 -0.007590699 0.021494639 0.000002216 10 1 -0.006346678 -0.004155945 -0.012720028 11 1 0.014439491 0.003232105 -0.000003824 12 1 -0.006340476 -0.004154002 0.012724696 13 6 -0.007592083 -0.010783487 0.018615605 14 1 0.014432480 -0.001579098 0.002787352 15 1 -0.006336278 -0.008959185 -0.009910678 16 1 -0.006353635 0.013086177 0.002795950 17 7 -0.000009123 0.000054658 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.022709828 RMS 0.009604603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017550806 RMS 0.006969950 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.21196503D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03881432 RMS(Int)= 0.00033666 Iteration 2 RMS(Cart)= 0.00044955 RMS(Int)= 0.00010749 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R2 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R3 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R4 2.91018 -0.01755 0.00000 -0.05903 -0.05903 2.85115 R5 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R6 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R7 2.02201 0.01445 0.00000 0.03760 0.03760 2.05961 R8 2.91018 -0.01750 0.00000 -0.05886 -0.05886 2.85132 R9 2.02201 0.01446 0.00000 0.03762 0.03762 2.05963 R10 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R11 2.02201 0.01446 0.00000 0.03762 0.03762 2.05963 R12 2.91018 -0.01742 0.00000 -0.05861 -0.05861 2.85157 R13 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R14 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R15 2.02201 0.01445 0.00000 0.03760 0.03760 2.05961 R16 2.91018 -0.01750 0.00000 -0.05886 -0.05886 2.85132 A1 1.91063 0.00332 0.00000 0.01932 0.01911 1.92974 A2 1.91063 0.00332 0.00000 0.01932 0.01911 1.92975 A3 1.91063 -0.00334 0.00000 -0.01938 -0.01958 1.89106 A4 1.91063 0.00330 0.00000 0.01915 0.01895 1.92958 A5 1.91063 -0.00330 0.00000 -0.01921 -0.01941 1.89123 A6 1.91063 -0.00331 0.00000 -0.01921 -0.01941 1.89122 A7 1.91063 0.00326 0.00000 0.01903 0.01883 1.92947 A8 1.91063 0.00327 0.00000 0.01893 0.01872 1.92935 A9 1.91063 -0.00328 0.00000 -0.01906 -0.01926 1.89138 A10 1.91063 0.00325 0.00000 0.01888 0.01868 1.92931 A11 1.91063 -0.00323 0.00000 -0.01870 -0.01889 1.89174 A12 1.91063 -0.00328 0.00000 -0.01907 -0.01927 1.89136 A13 1.91063 0.00326 0.00000 0.01895 0.01876 1.92939 A14 1.91063 0.00323 0.00000 0.01868 0.01848 1.92911 A15 1.91063 -0.00323 0.00000 -0.01881 -0.01900 1.89163 A16 1.91063 0.00326 0.00000 0.01895 0.01875 1.92939 A17 1.91063 -0.00327 0.00000 -0.01896 -0.01916 1.89148 A18 1.91063 -0.00323 0.00000 -0.01881 -0.01900 1.89163 A19 1.91063 0.00326 0.00000 0.01903 0.01883 1.92946 A20 1.91063 0.00325 0.00000 0.01888 0.01868 1.92932 A21 1.91063 -0.00322 0.00000 -0.01870 -0.01889 1.89174 A22 1.91063 0.00327 0.00000 0.01893 0.01872 1.92935 A23 1.91063 -0.00328 0.00000 -0.01906 -0.01925 1.89138 A24 1.91063 -0.00328 0.00000 -0.01908 -0.01927 1.89136 A25 1.91063 -0.00001 0.00000 -0.00020 -0.00020 1.91043 A26 1.91063 0.00000 0.00000 -0.00008 -0.00008 1.91055 A27 1.91063 -0.00001 0.00000 -0.00020 -0.00020 1.91043 A28 1.91063 0.00001 0.00000 0.00020 0.00020 1.91083 A29 1.91063 0.00000 0.00000 0.00008 0.00008 1.91071 A30 1.91063 0.00001 0.00000 0.00021 0.00021 1.91084 D1 1.04700 0.00000 0.00000 -0.00010 -0.00010 1.04690 D2 3.14140 0.00000 0.00000 -0.00003 -0.00003 3.14137 D3 -1.04739 0.00000 0.00000 0.00005 0.00005 -1.04734 D4 3.14140 0.00000 0.00000 -0.00007 -0.00007 3.14133 D5 -1.04739 0.00000 0.00000 0.00001 0.00001 -1.04738 D6 1.04700 0.00001 0.00000 0.00009 0.00009 1.04709 D7 -1.04739 -0.00001 0.00000 -0.00014 -0.00014 -1.04753 D8 1.04700 0.00000 0.00000 -0.00006 -0.00006 1.04694 D9 3.14140 0.00000 0.00000 0.00002 0.00002 3.14142 D10 1.04526 0.00001 0.00000 0.00058 0.00058 1.04584 D11 -1.04914 0.00001 0.00000 0.00067 0.00068 -1.04846 D12 3.13965 -0.00001 0.00000 0.00025 0.00025 3.13991 D13 3.13965 0.00002 0.00000 0.00076 0.00076 3.14041 D14 1.04526 0.00002 0.00000 0.00086 0.00086 1.04612 D15 -1.04914 0.00000 0.00000 0.00043 0.00043 -1.04870 D16 -1.04914 0.00002 0.00000 0.00075 0.00075 -1.04839 D17 3.13965 0.00002 0.00000 0.00085 0.00085 3.14050 D18 1.04526 0.00000 0.00000 0.00043 0.00043 1.04568 D19 1.04696 -0.00001 0.00000 -0.00010 -0.00010 1.04686 D20 3.14136 -0.00002 0.00000 -0.00028 -0.00028 3.14108 D21 -1.04743 0.00000 0.00000 0.00007 0.00007 -1.04736 D22 3.14136 0.00000 0.00000 -0.00002 -0.00002 3.14134 D23 -1.04743 -0.00001 0.00000 -0.00019 -0.00019 -1.04762 D24 1.04696 0.00001 0.00000 0.00015 0.00015 1.04711 D25 -1.04743 0.00001 0.00000 0.00006 0.00006 -1.04737 D26 1.04696 0.00000 0.00000 -0.00011 -0.00011 1.04685 D27 3.14136 0.00002 0.00000 0.00023 0.00023 3.14159 D28 3.14141 -0.00001 0.00000 -0.00047 -0.00047 3.14094 D29 1.04702 0.00001 0.00000 -0.00015 -0.00015 1.04687 D30 -1.04738 -0.00002 0.00000 -0.00057 -0.00057 -1.04795 D31 -1.04738 0.00000 0.00000 -0.00029 -0.00029 -1.04767 D32 3.14141 0.00002 0.00000 0.00003 0.00003 3.14144 D33 1.04702 -0.00001 0.00000 -0.00039 -0.00039 1.04663 D34 1.04702 -0.00001 0.00000 -0.00047 -0.00046 1.04655 D35 -1.04738 0.00001 0.00000 -0.00014 -0.00014 -1.04752 D36 3.14141 -0.00002 0.00000 -0.00056 -0.00056 3.14085 Item Value Threshold Converged? Maximum Force 0.017551 0.000450 NO RMS Force 0.006970 0.000300 NO Maximum Displacement 0.093972 0.001800 NO RMS Displacement 0.039183 0.001200 NO Predicted change in Energy=-6.298833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.894393 0.264672 -0.000018 2 1 0 3.551443 1.299175 0.000197 3 1 0 3.551042 -0.252317 -0.895929 4 1 0 3.551025 -0.252696 0.895667 5 6 0 5.905911 0.975804 1.232007 6 1 0 5.531460 0.449048 2.109567 7 1 0 6.995589 0.964395 1.214989 8 1 0 5.533840 2.000049 1.213051 9 6 0 5.905823 -1.158359 0.000019 10 1 0 5.532434 -1.654821 -0.895530 11 1 0 6.995498 -1.137733 -0.000232 12 1 0 5.532844 -1.654651 0.895834 13 6 0 5.905939 0.975784 -1.232009 14 1 0 6.995617 0.966018 -1.214019 15 1 0 5.533058 0.447924 -2.109573 16 1 0 5.532317 1.999482 -1.214020 17 7 0 5.403154 0.264444 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089868 0.000000 3 H 1.089873 1.791695 0.000000 4 H 1.089872 1.791695 1.791596 0.000000 5 C 2.463697 2.676835 3.403205 2.677279 0.000000 6 H 2.676627 3.015398 3.667011 2.426545 1.089860 7 H 3.403420 3.667415 4.219154 3.667192 1.089870 8 H 2.677846 2.427372 3.667757 3.017805 1.089897 9 C 2.463913 3.403318 2.677429 2.677215 2.464233 10 H 2.677606 3.667799 2.427536 3.016674 3.403834 11 H 3.403468 4.219009 3.667494 3.667468 2.678181 12 H 2.677849 3.667861 3.017365 2.427568 2.677962 13 C 2.463697 2.677044 2.677074 3.403203 2.464017 14 H 3.403422 3.667104 3.667509 4.219153 2.677798 15 H 2.677504 3.017045 2.427274 3.667532 3.403504 16 H 2.676969 2.426647 3.016162 3.667233 2.677786 17 N 1.508761 2.121203 2.121331 2.121329 1.508855 6 7 8 9 10 6 H 0.000000 7 H 1.791515 0.000000 8 H 1.791466 1.791450 0.000000 9 C 2.678451 2.677653 3.403727 0.000000 10 H 3.668361 3.668161 4.219501 1.089909 0.000000 11 H 3.018697 2.428107 3.667994 1.089871 1.791506 12 H 2.428724 3.016767 3.668441 1.089910 1.791364 13 C 3.403501 2.678668 2.676919 2.464236 2.678210 14 H 3.668411 2.429008 3.016071 2.678529 3.018466 15 H 4.219141 3.668576 3.667278 2.677588 2.428052 16 H 3.667434 3.018717 2.427072 3.403727 3.668156 17 N 2.121513 2.121787 2.121533 1.508987 2.121853 11 12 13 14 15 11 H 0.000000 12 H 1.791506 0.000000 13 C 2.677942 3.403837 0.000000 14 H 2.428796 3.668663 1.089870 0.000000 15 H 3.017012 3.667873 1.089860 1.791513 0.000000 16 H 3.668283 4.219499 1.089896 1.791450 1.791465 17 N 2.121712 2.121854 1.508855 2.121788 2.121517 16 17 16 H 0.000000 17 N 2.121528 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6310822 4.6304897 4.6295822 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3528973460 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43613902. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181110056 A.U. after 10 cycles Convg = 0.5476D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002477442 0.000004699 -0.000002354 2 1 -0.001378829 -0.000378424 0.000000614 3 1 -0.001394563 0.000193044 0.000333439 4 1 -0.001395099 0.000192202 -0.000334290 5 6 -0.000846844 -0.001220555 -0.002068507 6 1 0.000650099 0.000902368 0.000921875 7 1 0.000109078 0.000718933 0.001249007 8 1 0.000626805 0.000346351 0.001226365 9 6 -0.000821973 0.002406148 0.000002520 10 1 0.000641424 -0.001241150 0.000346802 11 1 0.000093513 -0.001398989 -0.000000455 12 1 0.000641896 -0.001240878 -0.000346073 13 6 -0.000842996 -0.001223482 0.002068470 14 1 0.000109690 0.000712972 -0.001252154 15 1 0.000643825 0.000906108 -0.000922203 16 1 0.000633144 0.000348386 -0.001222996 17 7 0.000053389 -0.000027733 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477442 RMS 0.000993164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001691051 RMS 0.000891459 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.56D-03 DEPred=-6.30D-03 R= 8.83D-01 SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9590D-01 Trust test= 8.83D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04730 Eigenvalues --- 0.04734 0.04736 0.05917 0.05917 0.05917 Eigenvalues --- 0.05918 0.05920 0.05920 0.05921 0.05922 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17404 0.28519 Eigenvalues --- 0.28519 0.28519 0.30303 0.36400 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-2.38534380D-04 EMin= 2.29999932D-03 Quartic linear search produced a step of -0.07811. Iteration 1 RMS(Cart)= 0.00797284 RMS(Int)= 0.00002828 Iteration 2 RMS(Cart)= 0.00002506 RMS(Int)= 0.00001212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00008 -0.00293 0.00404 0.00111 2.06066 R2 2.05956 0.00007 -0.00293 0.00404 0.00110 2.06066 R3 2.05956 0.00007 -0.00293 0.00404 0.00110 2.06066 R4 2.85115 0.00169 0.00461 -0.00065 0.00396 2.85510 R5 2.05954 0.00008 -0.00293 0.00406 0.00113 2.06066 R6 2.05956 0.00008 -0.00293 0.00406 0.00113 2.06068 R7 2.05961 0.00009 -0.00294 0.00408 0.00114 2.06075 R8 2.85132 0.00162 0.00460 -0.00087 0.00372 2.85505 R9 2.05963 0.00006 -0.00294 0.00401 0.00108 2.06070 R10 2.05956 0.00007 -0.00293 0.00402 0.00108 2.06064 R11 2.05963 0.00006 -0.00294 0.00402 0.00108 2.06071 R12 2.85157 0.00158 0.00458 -0.00098 0.00360 2.85517 R13 2.05956 0.00008 -0.00293 0.00406 0.00113 2.06068 R14 2.05954 0.00008 -0.00293 0.00406 0.00113 2.06067 R15 2.05961 0.00009 -0.00294 0.00408 0.00114 2.06075 R16 2.85132 0.00162 0.00460 -0.00087 0.00372 2.85505 A1 1.92974 -0.00148 -0.00149 -0.00651 -0.00803 1.92172 A2 1.92975 -0.00148 -0.00149 -0.00651 -0.00803 1.92172 A3 1.89106 0.00152 0.00153 0.00662 0.00813 1.89919 A4 1.92958 -0.00149 -0.00148 -0.00651 -0.00802 1.92156 A5 1.89123 0.00156 0.00152 0.00688 0.00838 1.89960 A6 1.89122 0.00156 0.00152 0.00689 0.00838 1.89961 A7 1.92947 -0.00149 -0.00147 -0.00657 -0.00806 1.92141 A8 1.92935 -0.00147 -0.00146 -0.00647 -0.00795 1.92140 A9 1.89138 0.00155 0.00150 0.00687 0.00835 1.89973 A10 1.92931 -0.00147 -0.00146 -0.00650 -0.00799 1.92133 A11 1.89174 0.00155 0.00148 0.00689 0.00834 1.90008 A12 1.89136 0.00151 0.00151 0.00662 0.00811 1.89947 A13 1.92939 -0.00146 -0.00146 -0.00642 -0.00791 1.92148 A14 1.92911 -0.00148 -0.00144 -0.00658 -0.00804 1.92107 A15 1.89163 0.00155 0.00148 0.00687 0.00834 1.89997 A16 1.92939 -0.00146 -0.00146 -0.00642 -0.00791 1.92148 A17 1.89148 0.00149 0.00150 0.00650 0.00798 1.89946 A18 1.89163 0.00155 0.00148 0.00687 0.00833 1.89997 A19 1.92946 -0.00149 -0.00147 -0.00656 -0.00806 1.92141 A20 1.92932 -0.00147 -0.00146 -0.00651 -0.00799 1.92133 A21 1.89174 0.00155 0.00148 0.00689 0.00834 1.90008 A22 1.92935 -0.00147 -0.00146 -0.00647 -0.00795 1.92140 A23 1.89138 0.00155 0.00150 0.00687 0.00835 1.89973 A24 1.89136 0.00151 0.00151 0.00663 0.00811 1.89947 A25 1.91043 -0.00001 0.00002 -0.00007 -0.00006 1.91037 A26 1.91055 0.00003 0.00001 0.00032 0.00033 1.91088 A27 1.91043 -0.00001 0.00002 -0.00007 -0.00006 1.91037 A28 1.91083 -0.00001 -0.00002 -0.00009 -0.00011 1.91073 A29 1.91071 0.00002 -0.00001 0.00001 0.00000 1.91071 A30 1.91084 -0.00001 -0.00002 -0.00009 -0.00011 1.91073 D1 1.04690 0.00000 0.00001 -0.00021 -0.00021 1.04670 D2 3.14137 0.00000 0.00000 -0.00017 -0.00017 3.14120 D3 -1.04734 0.00000 0.00000 -0.00013 -0.00014 -1.04748 D4 3.14133 0.00000 0.00001 -0.00027 -0.00026 3.14107 D5 -1.04738 0.00000 0.00000 -0.00022 -0.00023 -1.04761 D6 1.04709 -0.00001 -0.00001 -0.00018 -0.00019 1.04690 D7 -1.04753 0.00001 0.00001 -0.00016 -0.00015 -1.04768 D8 1.04694 0.00000 0.00000 -0.00012 -0.00012 1.04682 D9 3.14142 0.00000 0.00000 -0.00008 -0.00008 3.14133 D10 1.04584 0.00001 -0.00005 0.00085 0.00080 1.04664 D11 -1.04846 -0.00001 -0.00005 0.00055 0.00050 -1.04796 D12 3.13991 0.00000 -0.00002 0.00072 0.00070 3.14060 D13 3.14041 0.00001 -0.00006 0.00088 0.00083 3.14124 D14 1.04612 -0.00001 -0.00007 0.00059 0.00053 1.04664 D15 -1.04870 0.00000 -0.00003 0.00076 0.00072 -1.04798 D16 -1.04839 0.00001 -0.00006 0.00085 0.00079 -1.04759 D17 3.14050 -0.00001 -0.00007 0.00056 0.00049 3.14099 D18 1.04568 0.00000 -0.00003 0.00072 0.00069 1.04637 D19 1.04686 0.00000 0.00001 -0.00013 -0.00012 1.04674 D20 3.14108 0.00000 0.00002 -0.00008 -0.00006 3.14103 D21 -1.04736 0.00000 -0.00001 -0.00018 -0.00019 -1.04755 D22 3.14134 0.00000 0.00000 -0.00014 -0.00014 3.14120 D23 -1.04762 0.00000 0.00002 -0.00009 -0.00007 -1.04770 D24 1.04711 0.00000 -0.00001 -0.00019 -0.00020 1.04691 D25 -1.04737 0.00000 0.00000 -0.00015 -0.00015 -1.04752 D26 1.04685 0.00000 0.00001 -0.00010 -0.00009 1.04677 D27 3.14159 0.00000 -0.00002 -0.00020 -0.00022 3.14137 D28 3.14094 -0.00001 0.00004 0.00080 0.00084 -3.14141 D29 1.04687 0.00000 0.00001 0.00093 0.00094 1.04781 D30 -1.04795 0.00002 0.00004 0.00110 0.00114 -1.04681 D31 -1.04767 -0.00001 0.00002 0.00084 0.00087 -1.04680 D32 3.14144 0.00000 0.00000 0.00097 0.00097 -3.14077 D33 1.04663 0.00002 0.00003 0.00113 0.00117 1.04780 D34 1.04655 -0.00001 0.00004 0.00084 0.00088 1.04743 D35 -1.04752 0.00000 0.00001 0.00097 0.00098 -1.04654 D36 3.14085 0.00002 0.00004 0.00113 0.00118 -3.14116 Item Value Threshold Converged? Maximum Force 0.001691 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.021019 0.001800 NO RMS Displacement 0.007979 0.001200 NO Predicted change in Energy=-1.603350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.892253 0.264758 -0.000122 2 1 0 3.540861 1.297046 0.000191 3 1 0 3.540049 -0.250844 -0.894103 4 1 0 3.539902 -0.251436 0.893458 5 6 0 5.906459 0.976652 1.233614 6 1 0 5.536563 0.455254 2.117026 7 1 0 6.996867 0.970403 1.224167 8 1 0 5.537749 2.002872 1.222582 9 6 0 5.906674 -1.160189 0.000127 10 1 0 5.537381 -1.664700 -0.893313 11 1 0 6.997050 -1.148051 -0.000190 12 1 0 5.537897 -1.664355 0.893976 13 6 0 5.906657 0.976506 -1.233620 14 1 0 6.997064 0.970407 -1.223909 15 1 0 5.537045 0.454906 -2.117032 16 1 0 5.537806 2.002677 -1.222851 17 7 0 5.403109 0.264315 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090456 0.000000 3 H 1.090457 1.787659 0.000000 4 H 1.090455 1.787658 1.787561 0.000000 5 C 2.466967 2.687013 3.410840 2.687843 0.000000 6 H 2.687445 3.028602 3.681242 2.446055 1.090456 7 H 3.411076 3.680867 4.234158 3.681421 1.090466 8 H 2.687695 2.445402 3.681086 3.030119 1.090503 9 C 2.467461 3.411022 2.688395 2.688025 2.467303 10 H 2.688316 3.681898 2.447105 3.029816 3.411272 11 H 3.411128 4.233644 3.681700 3.681630 2.688127 12 H 2.688686 3.681969 3.030946 2.447105 2.688143 13 C 2.466967 2.687382 2.687470 3.410840 2.467234 14 H 3.411077 3.681094 3.681192 4.234160 2.688658 15 H 2.687527 3.029287 2.445737 3.681107 3.411087 16 H 2.687615 2.445718 3.029433 3.681224 2.687537 17 N 1.510856 2.129436 2.129742 2.129744 1.510825 6 7 8 9 10 6 H 0.000000 7 H 1.787474 0.000000 8 H 1.787500 1.787462 0.000000 9 C 2.688475 2.688162 3.411079 0.000000 10 H 3.681894 3.682062 4.234158 1.090478 0.000000 11 H 3.030876 2.446813 3.681446 1.090444 1.787520 12 H 2.447161 3.029780 3.681921 1.090479 1.787289 13 C 3.411085 2.688737 2.687461 2.467306 2.688521 14 H 3.682430 2.448076 3.030001 2.688244 3.030471 15 H 4.234058 3.682448 3.680927 2.688405 2.447492 16 H 3.680937 3.030238 2.445433 3.411079 3.682153 17 N 2.129805 2.130073 2.129652 1.510890 2.130055 11 12 13 14 15 11 H 0.000000 12 H 1.787521 0.000000 13 C 2.687759 3.411275 0.000000 14 H 2.446498 3.681926 1.090467 0.000000 15 H 3.030199 3.682042 1.090457 1.787474 0.000000 16 H 3.681220 4.234157 1.090501 1.787461 1.787500 17 N 2.129654 2.130054 1.510825 2.130073 2.129808 16 17 16 H 0.000000 17 N 2.129650 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6109538 4.6104285 4.6097068 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9435358138 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43613902. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181267498 A.U. after 10 cycles Convg = 0.1924D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000663042 0.000013390 -0.000000224 2 1 0.000020887 -0.000221575 -0.000001457 3 1 0.000029687 0.000100316 0.000191748 4 1 0.000029418 0.000102769 -0.000188992 5 6 -0.000237734 -0.000312404 -0.000552841 6 1 0.000097905 0.000137079 -0.000143236 7 1 -0.000214413 0.000031286 0.000047745 8 1 0.000095732 -0.000190150 0.000051667 9 6 -0.000224930 0.000652436 -0.000000111 10 1 0.000097288 0.000050750 0.000189581 11 1 -0.000210017 -0.000062558 0.000001434 12 1 0.000095200 0.000050399 -0.000192444 13 6 -0.000238130 -0.000312271 0.000552535 14 1 -0.000215301 0.000031842 -0.000047447 15 1 0.000098271 0.000136792 0.000143852 16 1 0.000094588 -0.000189226 -0.000052028 17 7 0.000018508 -0.000018875 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663042 RMS 0.000217712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000743035 RMS 0.000184080 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.57D-04 DEPred=-1.60D-04 R= 9.82D-01 SS= 1.41D+00 RLast= 4.09D-02 DXNew= 8.4853D-01 1.2264D-01 Trust test= 9.82D-01 RLast= 4.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04732 Eigenvalues --- 0.04733 0.04737 0.05829 0.05829 0.05829 Eigenvalues --- 0.05831 0.05832 0.05832 0.05833 0.05835 Eigenvalues --- 0.14383 0.14386 0.15099 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.28518 Eigenvalues --- 0.28519 0.28519 0.34480 0.37209 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.01969255D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99017 0.00983 Iteration 1 RMS(Cart)= 0.00087861 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06066 -0.00021 -0.00001 -0.00050 -0.00051 2.06015 R2 2.06066 -0.00022 -0.00001 -0.00050 -0.00051 2.06015 R3 2.06066 -0.00021 -0.00001 -0.00050 -0.00051 2.06015 R4 2.85510 -0.00074 -0.00004 -0.00244 -0.00248 2.85262 R5 2.06066 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R6 2.06068 -0.00021 -0.00001 -0.00050 -0.00051 2.06018 R7 2.06075 -0.00021 -0.00001 -0.00049 -0.00050 2.06025 R8 2.85505 -0.00073 -0.00004 -0.00241 -0.00245 2.85260 R9 2.06070 -0.00021 -0.00001 -0.00049 -0.00050 2.06021 R10 2.06064 -0.00021 -0.00001 -0.00049 -0.00051 2.06014 R11 2.06071 -0.00021 -0.00001 -0.00049 -0.00050 2.06020 R12 2.85517 -0.00073 -0.00004 -0.00242 -0.00246 2.85271 R13 2.06068 -0.00021 -0.00001 -0.00050 -0.00051 2.06018 R14 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R15 2.06075 -0.00021 -0.00001 -0.00049 -0.00050 2.06025 R16 2.85505 -0.00073 -0.00004 -0.00241 -0.00245 2.85260 A1 1.92172 -0.00005 0.00008 -0.00063 -0.00055 1.92117 A2 1.92172 -0.00005 0.00008 -0.00063 -0.00055 1.92117 A3 1.89919 0.00006 -0.00008 0.00073 0.00065 1.89984 A4 1.92156 -0.00005 0.00008 -0.00069 -0.00062 1.92095 A5 1.89960 0.00004 -0.00008 0.00063 0.00055 1.90016 A6 1.89961 0.00004 -0.00008 0.00063 0.00055 1.90016 A7 1.92141 -0.00005 0.00008 -0.00071 -0.00063 1.92078 A8 1.92140 -0.00006 0.00008 -0.00070 -0.00063 1.92078 A9 1.89973 0.00005 -0.00008 0.00071 0.00063 1.90035 A10 1.92133 -0.00006 0.00008 -0.00071 -0.00063 1.92070 A11 1.90008 0.00006 -0.00008 0.00072 0.00064 1.90072 A12 1.89947 0.00006 -0.00008 0.00075 0.00067 1.90014 A13 1.92148 -0.00006 0.00008 -0.00070 -0.00063 1.92086 A14 1.92107 -0.00006 0.00008 -0.00078 -0.00070 1.92037 A15 1.89997 0.00006 -0.00008 0.00070 0.00062 1.90059 A16 1.92148 -0.00006 0.00008 -0.00070 -0.00062 1.92086 A17 1.89946 0.00007 -0.00008 0.00082 0.00074 1.90020 A18 1.89997 0.00006 -0.00008 0.00071 0.00063 1.90059 A19 1.92141 -0.00005 0.00008 -0.00071 -0.00063 1.92078 A20 1.92133 -0.00006 0.00008 -0.00071 -0.00063 1.92070 A21 1.90008 0.00006 -0.00008 0.00072 0.00064 1.90072 A22 1.92140 -0.00006 0.00008 -0.00070 -0.00063 1.92078 A23 1.89973 0.00005 -0.00008 0.00070 0.00062 1.90035 A24 1.89947 0.00006 -0.00008 0.00075 0.00067 1.90014 A25 1.91037 0.00000 0.00000 -0.00006 -0.00006 1.91031 A26 1.91088 -0.00001 0.00000 -0.00007 -0.00007 1.91081 A27 1.91037 0.00000 0.00000 -0.00007 -0.00006 1.91031 A28 1.91073 0.00001 0.00000 0.00008 0.00008 1.91081 A29 1.91071 0.00000 0.00000 0.00003 0.00003 1.91075 A30 1.91073 0.00001 0.00000 0.00008 0.00008 1.91081 D1 1.04670 0.00000 0.00000 0.00041 0.00041 1.04711 D2 3.14120 0.00000 0.00000 0.00043 0.00044 -3.14155 D3 -1.04748 0.00000 0.00000 0.00045 0.00045 -1.04703 D4 3.14107 0.00000 0.00000 0.00046 0.00046 3.14154 D5 -1.04761 0.00000 0.00000 0.00048 0.00049 -1.04712 D6 1.04690 0.00001 0.00000 0.00050 0.00050 1.04740 D7 -1.04768 0.00000 0.00000 0.00037 0.00037 -1.04731 D8 1.04682 0.00000 0.00000 0.00039 0.00039 1.04721 D9 3.14133 0.00000 0.00000 0.00040 0.00041 -3.14145 D10 1.04664 0.00000 -0.00001 0.00024 0.00024 1.04687 D11 -1.04796 0.00001 0.00000 0.00031 0.00031 -1.04765 D12 3.14060 0.00000 -0.00001 0.00015 0.00014 3.14074 D13 3.14124 0.00000 -0.00001 0.00022 0.00022 3.14145 D14 1.04664 0.00000 -0.00001 0.00030 0.00029 1.04693 D15 -1.04798 0.00000 -0.00001 0.00013 0.00012 -1.04786 D16 -1.04759 0.00000 -0.00001 0.00023 0.00022 -1.04737 D17 3.14099 0.00001 0.00000 0.00030 0.00030 3.14129 D18 1.04637 0.00000 -0.00001 0.00013 0.00013 1.04650 D19 1.04674 0.00000 0.00000 0.00036 0.00036 1.04710 D20 3.14103 0.00000 0.00000 0.00029 0.00029 3.14131 D21 -1.04755 0.00000 0.00000 0.00043 0.00043 -1.04712 D22 3.14120 0.00000 0.00000 0.00041 0.00041 -3.14157 D23 -1.04770 0.00000 0.00000 0.00034 0.00034 -1.04736 D24 1.04691 0.00000 0.00000 0.00048 0.00048 1.04739 D25 -1.04752 0.00000 0.00000 0.00046 0.00046 -1.04706 D26 1.04677 0.00000 0.00000 0.00039 0.00039 1.04716 D27 3.14137 0.00001 0.00000 0.00054 0.00054 -3.14128 D28 -3.14141 0.00000 -0.00001 -0.00035 -0.00035 3.14143 D29 1.04781 0.00000 -0.00001 -0.00025 -0.00026 1.04755 D30 -1.04681 -0.00001 -0.00001 -0.00042 -0.00043 -1.04724 D31 -1.04680 0.00000 -0.00001 -0.00036 -0.00037 -1.04718 D32 -3.14077 0.00000 -0.00001 -0.00027 -0.00028 -3.14105 D33 1.04780 -0.00001 -0.00001 -0.00044 -0.00045 1.04735 D34 1.04743 0.00000 -0.00001 -0.00036 -0.00037 1.04706 D35 -1.04654 0.00000 -0.00001 -0.00026 -0.00027 -1.04681 D36 -3.14116 -0.00001 -0.00001 -0.00043 -0.00044 3.14159 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.002611 0.001800 NO RMS Displacement 0.000879 0.001200 YES Predicted change in Energy=-4.686244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.893635 0.264812 -0.000071 2 1 0 3.541689 1.296626 -0.000168 3 1 0 3.540903 -0.250963 -0.893415 4 1 0 3.540816 -0.250823 0.893320 5 6 0 5.906071 0.976036 1.232574 6 1 0 5.536763 0.455071 2.116156 7 1 0 6.996218 0.970326 1.223641 8 1 0 5.537606 2.002069 1.222295 9 6 0 5.906161 -1.159012 0.000072 10 1 0 5.537495 -1.663800 -0.893147 11 1 0 6.996280 -1.147800 0.000142 12 1 0 5.537379 -1.663751 0.893271 13 6 0 5.906185 0.975951 -1.232575 14 1 0 6.996331 0.970517 -1.223383 15 1 0 5.537216 0.454744 -2.116155 16 1 0 5.537461 2.001894 -1.222556 17 7 0 5.403178 0.264319 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090186 1.786875 0.000000 4 H 1.090187 1.786874 1.786735 0.000000 5 C 2.464783 2.685653 3.408721 2.686020 0.000000 6 H 2.685980 3.027765 3.679601 2.444876 1.090187 7 H 3.408995 3.679395 4.232337 3.679689 1.090198 8 H 2.686054 2.444535 3.679566 3.028352 1.090237 9 C 2.465266 3.408942 2.686507 2.686550 2.465257 10 H 2.686895 3.680323 2.445913 3.028975 3.409292 11 H 3.409088 4.231953 3.679999 3.680022 2.686657 12 H 2.686877 3.680332 3.028883 2.445941 2.686919 13 C 2.464781 2.685611 2.686058 3.408720 2.465150 14 H 3.408993 3.679288 3.679793 4.232338 2.687085 15 H 2.686121 3.027920 2.445073 3.679725 3.409074 16 H 2.685906 2.444329 3.028191 3.679437 2.686248 17 N 1.509543 2.128568 2.128796 2.128798 1.509530 6 7 8 9 10 6 H 0.000000 7 H 1.786638 0.000000 8 H 1.786670 1.786629 0.000000 9 C 2.686918 2.686899 3.409120 0.000000 10 H 3.680424 3.680664 4.232457 1.090214 0.000000 11 H 3.029340 2.446101 3.680090 1.090177 1.786694 12 H 2.446396 3.029144 3.680556 1.090213 1.786418 13 C 3.409074 2.687229 2.686104 2.465256 2.686900 14 H 3.680834 2.447024 3.028749 2.687044 3.029337 15 H 4.232311 3.680863 3.679601 2.686773 2.446217 16 H 3.679628 3.029189 2.444851 3.409119 3.680465 17 N 2.128931 2.129206 2.128815 1.509590 2.129177 11 12 13 14 15 11 H 0.000000 12 H 1.786694 0.000000 13 C 2.686674 3.409291 0.000000 14 H 2.446279 3.680778 1.090198 0.000000 15 H 3.029147 3.680308 1.090187 1.786639 0.000000 16 H 3.680179 4.232455 1.090237 1.786629 1.786671 17 N 2.128862 2.129177 1.509530 2.129206 2.128930 16 17 16 H 0.000000 17 N 2.128813 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6175840 4.6170533 4.6161228 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0789762245 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43613902. SCF Done: E(RB3LYP) = -214.181272617 A.U. after 6 cycles Convg = 0.5671D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054886 -0.000002300 0.000000143 2 1 -0.000000858 -0.000025050 0.000000267 3 1 -0.000000428 0.000006484 0.000017555 4 1 -0.000000060 0.000005722 -0.000018578 5 6 -0.000021381 -0.000030765 -0.000055329 6 1 0.000008976 0.000012778 -0.000011970 7 1 -0.000019357 0.000006280 0.000005589 8 1 0.000006331 -0.000016988 0.000004648 9 6 -0.000020919 0.000072415 0.000000016 10 1 0.000011369 0.000003289 0.000016559 11 1 -0.000015217 -0.000005224 -0.000000241 12 1 0.000011741 0.000003249 -0.000015574 13 6 -0.000020986 -0.000030928 0.000055218 14 1 -0.000018994 0.000005059 -0.000006217 15 1 0.000008089 0.000013534 0.000011838 16 1 0.000007719 -0.000017076 -0.000004154 17 7 0.000009089 -0.000000479 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072415 RMS 0.000020994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073857 RMS 0.000016743 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.12D-06 DEPred=-4.69D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 6.46D-03 DXNew= 8.4853D-01 1.9377D-02 Trust test= 1.09D+00 RLast= 6.46D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04732 Eigenvalues --- 0.04733 0.04738 0.05822 0.05822 0.05823 Eigenvalues --- 0.05824 0.05825 0.05825 0.05827 0.05828 Eigenvalues --- 0.14373 0.14386 0.14588 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.28509 Eigenvalues --- 0.28519 0.28519 0.33096 0.36935 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.45091729D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10107 -0.09988 -0.00120 Iteration 1 RMS(Cart)= 0.00016119 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06015 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R2 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R3 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R4 2.85262 -0.00005 -0.00025 0.00004 -0.00020 2.85242 R5 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R6 2.06018 -0.00002 -0.00005 0.00000 -0.00005 2.06013 R7 2.06025 -0.00002 -0.00005 0.00000 -0.00005 2.06020 R8 2.85260 -0.00007 -0.00024 -0.00002 -0.00026 2.85234 R9 2.06021 -0.00002 -0.00005 0.00000 -0.00005 2.06016 R10 2.06014 -0.00002 -0.00005 0.00000 -0.00004 2.06009 R11 2.06020 -0.00002 -0.00005 0.00001 -0.00004 2.06016 R12 2.85271 -0.00007 -0.00024 -0.00004 -0.00028 2.85243 R13 2.06018 -0.00002 -0.00005 0.00000 -0.00005 2.06013 R14 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R15 2.06025 -0.00002 -0.00005 0.00000 -0.00005 2.06020 R16 2.85260 -0.00007 -0.00024 -0.00002 -0.00026 2.85234 A1 1.92117 -0.00001 -0.00006 -0.00001 -0.00007 1.92110 A2 1.92117 -0.00001 -0.00007 -0.00001 -0.00007 1.92110 A3 1.89984 0.00001 0.00008 0.00000 0.00008 1.89992 A4 1.92095 -0.00001 -0.00007 -0.00002 -0.00009 1.92085 A5 1.90016 0.00001 0.00007 0.00002 0.00008 1.90024 A6 1.90016 0.00001 0.00007 0.00002 0.00008 1.90024 A7 1.92078 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A8 1.92078 -0.00001 -0.00007 0.00001 -0.00007 1.92071 A9 1.90035 0.00001 0.00007 0.00000 0.00007 1.90042 A10 1.92070 -0.00001 -0.00007 0.00000 -0.00007 1.92062 A11 1.90072 0.00001 0.00007 0.00001 0.00008 1.90080 A12 1.90014 0.00001 0.00008 -0.00002 0.00006 1.90021 A13 1.92086 -0.00001 -0.00007 0.00000 -0.00007 1.92079 A14 1.92037 -0.00001 -0.00008 0.00000 -0.00008 1.92029 A15 1.90059 0.00001 0.00007 0.00000 0.00007 1.90066 A16 1.92086 -0.00001 -0.00007 0.00000 -0.00007 1.92079 A17 1.90020 0.00001 0.00008 0.00001 0.00009 1.90029 A18 1.90059 0.00001 0.00007 -0.00001 0.00007 1.90066 A19 1.92078 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A20 1.92070 -0.00001 -0.00007 0.00000 -0.00007 1.92062 A21 1.90072 0.00001 0.00007 0.00000 0.00008 1.90080 A22 1.92078 -0.00001 -0.00007 0.00001 -0.00007 1.92071 A23 1.90035 0.00001 0.00007 0.00000 0.00007 1.90042 A24 1.90014 0.00001 0.00008 -0.00001 0.00006 1.90021 A25 1.91031 0.00000 -0.00001 0.00003 0.00002 1.91034 A26 1.91081 0.00000 -0.00001 -0.00001 -0.00001 1.91079 A27 1.91031 0.00000 -0.00001 0.00003 0.00003 1.91034 A28 1.91081 0.00000 0.00001 -0.00002 -0.00001 1.91080 A29 1.91075 0.00000 0.00000 -0.00002 -0.00001 1.91073 A30 1.91081 0.00000 0.00001 -0.00002 -0.00001 1.91080 D1 1.04711 0.00000 0.00004 -0.00018 -0.00014 1.04697 D2 -3.14155 0.00000 0.00004 -0.00019 -0.00015 3.14149 D3 -1.04703 0.00000 0.00005 -0.00020 -0.00015 -1.04718 D4 3.14154 0.00000 0.00005 -0.00018 -0.00014 3.14140 D5 -1.04712 0.00000 0.00005 -0.00019 -0.00014 -1.04727 D6 1.04740 0.00000 0.00005 -0.00020 -0.00015 1.04725 D7 -1.04731 0.00000 0.00004 -0.00019 -0.00015 -1.04746 D8 1.04721 0.00000 0.00004 -0.00020 -0.00016 1.04706 D9 -3.14145 0.00000 0.00004 -0.00020 -0.00016 3.14158 D10 1.04687 0.00000 0.00002 0.00003 0.00005 1.04693 D11 -1.04765 0.00000 0.00003 0.00003 0.00007 -1.04759 D12 3.14074 0.00000 0.00001 0.00008 0.00009 3.14084 D13 3.14145 0.00000 0.00002 0.00004 0.00006 3.14152 D14 1.04693 0.00000 0.00003 0.00004 0.00007 1.04700 D15 -1.04786 0.00000 0.00001 0.00009 0.00010 -1.04776 D16 -1.04737 0.00000 0.00002 0.00003 0.00006 -1.04731 D17 3.14129 0.00000 0.00003 0.00004 0.00007 3.14136 D18 1.04650 0.00000 0.00001 0.00008 0.00009 1.04660 D19 1.04710 0.00000 0.00004 -0.00015 -0.00011 1.04698 D20 3.14131 0.00000 0.00003 -0.00013 -0.00010 3.14122 D21 -1.04712 0.00000 0.00004 -0.00017 -0.00013 -1.04725 D22 -3.14157 0.00000 0.00004 -0.00015 -0.00010 3.14151 D23 -1.04736 0.00000 0.00003 -0.00013 -0.00009 -1.04745 D24 1.04739 0.00000 0.00005 -0.00017 -0.00012 1.04727 D25 -1.04706 0.00000 0.00005 -0.00015 -0.00010 -1.04716 D26 1.04716 0.00000 0.00004 -0.00013 -0.00009 1.04707 D27 -3.14128 0.00000 0.00005 -0.00017 -0.00012 -3.14139 D28 3.14143 0.00000 -0.00003 0.00038 0.00034 -3.14142 D29 1.04755 0.00000 -0.00003 0.00033 0.00031 1.04786 D30 -1.04724 0.00000 -0.00004 0.00038 0.00034 -1.04690 D31 -1.04718 0.00000 -0.00004 0.00039 0.00035 -1.04683 D32 -3.14105 0.00000 -0.00003 0.00034 0.00031 -3.14074 D33 1.04735 0.00000 -0.00004 0.00038 0.00034 1.04769 D34 1.04706 0.00000 -0.00004 0.00038 0.00035 1.04741 D35 -1.04681 0.00000 -0.00003 0.00034 0.00031 -1.04649 D36 3.14159 0.00000 -0.00004 0.00038 0.00034 -3.14126 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000605 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-4.648848D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5095 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5095 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5096 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5095 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.075 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0749 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8529 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0622 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8709 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8709 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0523 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0524 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8822 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0477 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.9032 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8703 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.057 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0291 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8959 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0571 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8733 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8959 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0524 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0478 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.9032 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0524 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8822 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8702 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4528 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4813 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4527 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4814 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4776 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4814 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9951 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 180.0025 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9902 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 179.9967 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9958 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0115 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0065 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0009 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 180.0083 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9814 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0259 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9514 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9921 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9848 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0379 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0099 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9828 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9601 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9942 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9841 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9956 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.001 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0091 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0113 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -59.9921 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9978 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9818 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -180.0096 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0204 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0023 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -59.9988 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -179.9688 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.0085 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 59.9924 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -59.9776 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -180.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.893635 0.264812 -0.000071 2 1 0 3.541689 1.296626 -0.000168 3 1 0 3.540903 -0.250963 -0.893415 4 1 0 3.540816 -0.250823 0.893320 5 6 0 5.906071 0.976036 1.232574 6 1 0 5.536763 0.455071 2.116156 7 1 0 6.996218 0.970326 1.223641 8 1 0 5.537606 2.002069 1.222295 9 6 0 5.906161 -1.159012 0.000072 10 1 0 5.537495 -1.663800 -0.893147 11 1 0 6.996280 -1.147800 0.000142 12 1 0 5.537379 -1.663751 0.893271 13 6 0 5.906185 0.975951 -1.232575 14 1 0 6.996331 0.970517 -1.223383 15 1 0 5.537216 0.454744 -2.116155 16 1 0 5.537461 2.001894 -1.222556 17 7 0 5.403178 0.264319 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090186 1.786875 0.000000 4 H 1.090187 1.786874 1.786735 0.000000 5 C 2.464783 2.685653 3.408721 2.686020 0.000000 6 H 2.685980 3.027765 3.679601 2.444876 1.090187 7 H 3.408995 3.679395 4.232337 3.679689 1.090198 8 H 2.686054 2.444535 3.679566 3.028352 1.090237 9 C 2.465266 3.408942 2.686507 2.686550 2.465257 10 H 2.686895 3.680323 2.445913 3.028975 3.409292 11 H 3.409088 4.231953 3.679999 3.680022 2.686657 12 H 2.686877 3.680332 3.028883 2.445941 2.686919 13 C 2.464781 2.685611 2.686058 3.408720 2.465150 14 H 3.408993 3.679288 3.679793 4.232338 2.687085 15 H 2.686121 3.027920 2.445073 3.679725 3.409074 16 H 2.685906 2.444329 3.028191 3.679437 2.686248 17 N 1.509543 2.128568 2.128796 2.128798 1.509530 6 7 8 9 10 6 H 0.000000 7 H 1.786638 0.000000 8 H 1.786670 1.786629 0.000000 9 C 2.686918 2.686899 3.409120 0.000000 10 H 3.680424 3.680664 4.232457 1.090214 0.000000 11 H 3.029340 2.446101 3.680090 1.090177 1.786694 12 H 2.446396 3.029144 3.680556 1.090213 1.786418 13 C 3.409074 2.687229 2.686104 2.465256 2.686900 14 H 3.680834 2.447024 3.028749 2.687044 3.029337 15 H 4.232311 3.680863 3.679601 2.686773 2.446217 16 H 3.679628 3.029189 2.444851 3.409119 3.680465 17 N 2.128931 2.129206 2.128815 1.509590 2.129177 11 12 13 14 15 11 H 0.000000 12 H 1.786694 0.000000 13 C 2.686674 3.409291 0.000000 14 H 2.446279 3.680778 1.090198 0.000000 15 H 3.029147 3.680308 1.090187 1.786639 0.000000 16 H 3.680179 4.232455 1.090237 1.786629 1.786671 17 N 2.128862 2.129177 1.509530 2.129206 2.128930 16 17 16 H 0.000000 17 N 2.128813 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6175840 4.6170533 4.6161228 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64877 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19637 -0.92554 -0.92553 -0.92550 -0.80743 Alpha occ. eigenvalues -- -0.69895 -0.69891 -0.69887 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58037 -0.58035 -0.58034 -0.57935 -0.57932 Alpha occ. eigenvalues -- -0.57929 Alpha virt. eigenvalues -- -0.13305 -0.06866 -0.06669 -0.06664 -0.06661 Alpha virt. eigenvalues -- -0.02634 -0.02633 -0.02630 -0.01164 -0.01158 Alpha virt. eigenvalues -- -0.00431 -0.00430 -0.00429 0.03883 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29162 0.29166 0.29168 0.29677 Alpha virt. eigenvalues -- 0.29680 0.37126 0.44834 0.44839 0.44842 Alpha virt. eigenvalues -- 0.54822 0.54826 0.54831 0.62471 0.62472 Alpha virt. eigenvalues -- 0.62485 0.67846 0.67853 0.67856 0.67959 Alpha virt. eigenvalues -- 0.72998 0.73115 0.73117 0.73117 0.73825 Alpha virt. eigenvalues -- 0.73828 0.77911 0.77913 0.77919 1.03588 Alpha virt. eigenvalues -- 1.03590 1.27471 1.27489 1.27518 1.30284 Alpha virt. eigenvalues -- 1.30286 1.30287 1.58817 1.61870 1.61873 Alpha virt. eigenvalues -- 1.61875 1.63905 1.63916 1.69263 1.69278 Alpha virt. eigenvalues -- 1.69290 1.82211 1.82222 1.82225 1.83655 Alpha virt. eigenvalues -- 1.86833 1.86844 1.86854 1.90599 1.91302 Alpha virt. eigenvalues -- 1.91303 1.91316 1.92341 1.92353 2.10491 Alpha virt. eigenvalues -- 2.10501 2.10506 2.21813 2.21831 2.21832 Alpha virt. eigenvalues -- 2.40722 2.40724 2.44131 2.44135 2.44141 Alpha virt. eigenvalues -- 2.47210 2.47802 2.47831 2.47834 2.66392 Alpha virt. eigenvalues -- 2.66397 2.66404 2.71249 2.71260 2.75251 Alpha virt. eigenvalues -- 2.75251 2.75270 2.95976 3.03752 3.03752 Alpha virt. eigenvalues -- 3.03768 3.20512 3.20513 3.20518 3.23313 Alpha virt. eigenvalues -- 3.23324 3.23325 3.32427 3.32435 3.96307 Alpha virt. eigenvalues -- 4.31122 4.33162 4.33171 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928663 0.390125 0.390123 0.390122 -0.045936 -0.002994 2 H 0.390125 0.499947 -0.023020 -0.023020 -0.002993 -0.000390 3 H 0.390123 -0.023020 0.499905 -0.023030 0.003864 0.000011 4 H 0.390122 -0.023020 -0.023030 0.499905 -0.002992 0.003161 5 C -0.045936 -0.002993 0.003864 -0.002992 4.928689 0.390117 6 H -0.002994 -0.000390 0.000011 0.003161 0.390117 0.499912 7 H 0.003861 0.000010 -0.000192 0.000010 0.390110 -0.023034 8 H -0.002998 0.003163 0.000011 -0.000389 0.390110 -0.023034 9 C -0.045865 0.003862 -0.002986 -0.002985 -0.045875 -0.002984 10 H -0.002988 0.000010 0.003155 -0.000389 0.003858 0.000010 11 H 0.003860 -0.000193 0.000010 0.000010 -0.002986 -0.000389 12 H -0.002988 0.000010 -0.000389 0.003154 -0.002986 0.003152 13 C -0.045936 -0.002995 -0.002990 0.003864 -0.045906 0.003861 14 H 0.003861 0.000011 0.000010 -0.000192 -0.002980 0.000010 15 H -0.002993 -0.000390 0.003159 0.000011 0.003861 -0.000192 16 H -0.002998 0.003164 -0.000390 0.000011 -0.002994 0.000011 17 N 0.240595 -0.028877 -0.028862 -0.028861 0.240665 -0.028846 7 8 9 10 11 12 1 C 0.003861 -0.002998 -0.045865 -0.002988 0.003860 -0.002988 2 H 0.000010 0.003163 0.003862 0.000010 -0.000193 0.000010 3 H -0.000192 0.000011 -0.002986 0.003155 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002985 -0.000389 0.000010 0.003154 5 C 0.390110 0.390110 -0.045875 0.003858 -0.002986 -0.002986 6 H -0.023034 -0.023034 -0.002984 0.000010 -0.000389 0.003152 7 H 0.499860 -0.023034 -0.002986 0.000011 0.003155 -0.000389 8 H -0.023034 0.499964 0.003861 -0.000192 0.000010 0.000011 9 C -0.002986 0.003861 4.928721 0.390106 0.390117 0.390106 10 H 0.000011 -0.000192 0.390106 0.499868 -0.023024 -0.023052 11 H 0.003155 0.000010 0.390117 -0.023024 0.499873 -0.023024 12 H -0.000389 0.000011 0.390106 -0.023052 -0.023024 0.499868 13 C -0.002981 -0.002993 -0.045875 -0.002988 -0.002984 0.003858 14 H 0.003148 -0.000389 -0.002985 -0.000388 0.003154 0.000010 15 H 0.000010 0.000011 -0.002984 0.003153 -0.000389 0.000010 16 H -0.000388 0.003162 0.003861 0.000011 0.000010 -0.000192 17 N -0.028827 -0.028853 0.240665 -0.028829 -0.028854 -0.028829 13 14 15 16 17 1 C -0.045936 0.003861 -0.002993 -0.002998 0.240595 2 H -0.002995 0.000011 -0.000390 0.003164 -0.028877 3 H -0.002990 0.000010 0.003159 -0.000390 -0.028862 4 H 0.003864 -0.000192 0.000011 0.000011 -0.028861 5 C -0.045906 -0.002980 0.003861 -0.002994 0.240665 6 H 0.003861 0.000010 -0.000192 0.000011 -0.028846 7 H -0.002981 0.003148 0.000010 -0.000388 -0.028827 8 H -0.002993 -0.000389 0.000011 0.003162 -0.028853 9 C -0.045875 -0.002985 -0.002984 0.003861 0.240665 10 H -0.002988 -0.000388 0.003153 0.000011 -0.028829 11 H -0.002984 0.003154 -0.000389 0.000010 -0.028854 12 H 0.003858 0.000010 0.000010 -0.000192 -0.028829 13 C 4.928690 0.390110 0.390117 0.390110 0.240665 14 H 0.390110 0.499860 -0.023034 -0.023034 -0.028828 15 H 0.390117 -0.023034 0.499912 -0.023034 -0.028846 16 H 0.390110 -0.023034 -0.023034 0.499965 -0.028852 17 N 0.240665 -0.028828 -0.028846 -0.028852 6.780518 Mulliken atomic charges: 1 1 C -0.195517 2 H 0.181574 3 H 0.181611 4 H 0.181611 5 C -0.195626 6 H 0.181619 7 H 0.181655 8 H 0.181580 9 C -0.195773 10 H 0.181670 11 H 0.181642 12 H 0.181670 13 C -0.195626 14 H 0.181656 15 H 0.181619 16 H 0.181580 17 N -0.396944 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349279 5 C 0.349228 9 C 0.349209 13 C 0.349228 17 N -0.396944 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 4836.1219 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 25.9522 Y= 1.2698 Z= 0.0000 Tot= 25.9833 Quadrupole moment (field-independent basis, Debye-Ang): XX= 114.3813 YY= -25.4996 ZZ= -25.8381 XY= 6.8612 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 93.3668 YY= -46.5141 ZZ= -46.8526 XY= 6.8612 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 337.6498 YYY= -21.2190 ZZZ= 0.0001 XYY= -137.2076 XXY= 30.2391 XXZ= 0.0003 XZZ= -139.0364 YZZ= -6.0296 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -625.2991 YYYY= -183.2304 ZZZZ= -171.5519 XXXY= 89.2685 XXXZ= 0.0060 YYYX= -118.6921 YYYZ= -0.0007 ZZZX= -0.0018 ZZZY= 0.0014 XXYY= -800.4487 XXZZ= -808.5089 YYZZ= -58.5756 XXYZ= 0.0003 YYXZ= -0.0008 ZZXY= -27.9072 N-N= 2.130789762245D+02 E-N=-9.116183323634D+02 KE= 2.120109138310D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\19- Oct-2012\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\N(CH3)4_o pt_HCP\\1,1\C,3.8936345945,0.2648116006,-0.0000713996\H,3.5416885864,1 .2966263857,-0.0001675718\H,3.5409028848,-0.2509625643,-0.8934152378\H ,3.5408164851,-0.250822816,0.8933197389\C,5.9060707967,0.976035942,1.2 32574347\H,5.5367634571,0.4550713816,2.1161558495\H,6.9962175628,0.970 3264982,1.2236411366\H,5.5376063461,2.0020692143,1.2222950626\C,5.9061 606315,-1.1590121429,0.0000722653\H,5.5374948157,-1.6637996278,-0.8931 473332\H,6.9962801859,-1.1478001043,0.0001419528\H,5.5373789996,-1.663 7505433,0.8932709645\C,5.9061853051,0.9759514547,-1.2325752645\H,6.996 3310157,0.9705165235,-1.2233831108\H,5.5372161874,0.4547444285,-2.1161 552201\H,5.5374608785,2.0018943363,-1.2225564233\N,5.4031778571,0.2643 187034,0.000000324\\Version=EM64L-G09RevC.01\HF=-214.1812726\RMSD=5.67 1e-09\RMSF=2.099e-05\Dipole=0.0001186,-0.00014,0.0000006\Quadrupole=69 .4159074,-34.5821278,-34.8337796,5.1011256,0.0000083,0.0000053\PG=C01 [X(C4H12N1)]\\@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 5 minutes 44.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 02:53:37 2012.