Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69620/Gau-17592.inp -scrdir=/home/scan-user-1/run/69620/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 17593. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3657325.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- CN1 --- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.41654 -2.87478 1.28008 H 4.50752 -2.89151 1.26567 H 3.0485 -1.84822 1.27761 H 3.0386 -3.41567 2.1484 C 1.3693 -3.5991 0.02606 H 1.01056 -2.56933 0.02853 H 1.02609 -4.1235 -0.86723 H 1.04116 -4.12215 0.925 C 3.43335 -5.01601 -0.01708 H 3.0597 -5.5038 -0.91885 H 4.52404 -4.98434 -0.0189 H 3.07115 -5.53504 0.87113 N 2.90223 -3.58071 0.02008 C 3.41129 -2.84305 -1.23865 H 4.50477 -2.88109 -1.21771 H 3.04355 -3.39501 -2.1091 C 2.94094 -1.46997 -1.25943 N 2.56379 -0.36997 -1.2759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0912 estimate D2E/DX2 ! ! R2 R(1,3) 1.0905 estimate D2E/DX2 ! ! R3 R(1,4) 1.0906 estimate D2E/DX2 ! ! R4 R(1,13) 1.5331 estimate D2E/DX2 ! ! R5 R(5,6) 1.0905 estimate D2E/DX2 ! ! R6 R(5,7) 1.0912 estimate D2E/DX2 ! ! R7 R(5,8) 1.0906 estimate D2E/DX2 ! ! R8 R(5,13) 1.5331 estimate D2E/DX2 ! ! R9 R(9,10) 1.0912 estimate D2E/DX2 ! ! R10 R(9,11) 1.0912 estimate D2E/DX2 ! ! R11 R(9,12) 1.0906 estimate D2E/DX2 ! ! R12 R(9,13) 1.5309 estimate D2E/DX2 ! ! R13 R(13,14) 1.5452 estimate D2E/DX2 ! ! R14 R(14,15) 1.0943 estimate D2E/DX2 ! ! R15 R(14,16) 1.0943 estimate D2E/DX2 ! ! R16 R(14,17) 1.4516 estimate D2E/DX2 ! ! R17 R(17,18) 1.163 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.5983 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.4501 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.5107 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.592 estimate D2E/DX2 ! ! A5 A(3,1,13) 108.5639 estimate D2E/DX2 ! ! A6 A(4,1,13) 108.0435 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.6222 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.6133 estimate D2E/DX2 ! ! A9 A(6,5,13) 108.5191 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.4664 estimate D2E/DX2 ! ! A11 A(7,5,13) 108.486 estimate D2E/DX2 ! ! A12 A(8,5,13) 108.049 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.7236 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.2771 estimate D2E/DX2 ! ! A15 A(10,9,13) 108.6852 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.3121 estimate D2E/DX2 ! ! A17 A(11,9,13) 108.6402 estimate D2E/DX2 ! ! A18 A(12,9,13) 108.1318 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.7405 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.5887 estimate D2E/DX2 ! ! A21 A(1,13,14) 109.8256 estimate D2E/DX2 ! ! A22 A(5,13,9) 109.6186 estimate D2E/DX2 ! ! A23 A(5,13,14) 109.7745 estimate D2E/DX2 ! ! A24 A(9,13,14) 108.271 estimate D2E/DX2 ! ! A25 A(13,14,15) 107.2773 estimate D2E/DX2 ! ! A26 A(13,14,16) 107.2448 estimate D2E/DX2 ! ! A27 A(13,14,17) 110.8843 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4792 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.9118 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.9064 estimate D2E/DX2 ! ! A31 L(14,17,18,3,-1) 179.9911 estimate D2E/DX2 ! ! A32 L(14,17,18,3,-2) 180.0161 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 178.8288 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 58.4087 estimate D2E/DX2 ! ! D3 D(2,1,13,14) -60.4097 estimate D2E/DX2 ! ! D4 D(3,1,13,5) -60.9188 estimate D2E/DX2 ! ! D5 D(3,1,13,9) 178.6611 estimate D2E/DX2 ! ! D6 D(3,1,13,14) 59.8426 estimate D2E/DX2 ! ! D7 D(4,1,13,5) 59.0551 estimate D2E/DX2 ! ! D8 D(4,1,13,9) -61.365 estimate D2E/DX2 ! ! D9 D(4,1,13,14) 179.8166 estimate D2E/DX2 ! ! D10 D(6,5,13,1) 60.9327 estimate D2E/DX2 ! ! D11 D(6,5,13,9) -178.6654 estimate D2E/DX2 ! ! D12 D(6,5,13,14) -59.8596 estimate D2E/DX2 ! ! D13 D(7,5,13,1) -178.8267 estimate D2E/DX2 ! ! D14 D(7,5,13,9) -58.4247 estimate D2E/DX2 ! ! D15 D(7,5,13,14) 60.381 estimate D2E/DX2 ! ! D16 D(8,5,13,1) -59.0444 estimate D2E/DX2 ! ! D17 D(8,5,13,9) 61.3576 estimate D2E/DX2 ! ! D18 D(8,5,13,14) -179.8367 estimate D2E/DX2 ! ! D19 D(10,9,13,1) -179.9476 estimate D2E/DX2 ! ! D20 D(10,9,13,5) 59.5582 estimate D2E/DX2 ! ! D21 D(10,9,13,14) -60.1725 estimate D2E/DX2 ! ! D22 D(11,9,13,1) -59.3964 estimate D2E/DX2 ! ! D23 D(11,9,13,5) -179.8907 estimate D2E/DX2 ! ! D24 D(11,9,13,14) 60.3787 estimate D2E/DX2 ! ! D25 D(12,9,13,1) 60.3362 estimate D2E/DX2 ! ! D26 D(12,9,13,5) -60.1581 estimate D2E/DX2 ! ! D27 D(12,9,13,14) -179.8888 estimate D2E/DX2 ! ! D28 D(1,13,14,15) 60.9882 estimate D2E/DX2 ! ! D29 D(1,13,14,16) 178.5179 estimate D2E/DX2 ! ! D30 D(1,13,14,17) -60.2606 estimate D2E/DX2 ! ! D31 D(5,13,14,15) -178.2708 estimate D2E/DX2 ! ! D32 D(5,13,14,16) -60.7412 estimate D2E/DX2 ! ! D33 D(5,13,14,17) 60.4804 estimate D2E/DX2 ! ! D34 D(9,13,14,15) -58.6381 estimate D2E/DX2 ! ! D35 D(9,13,14,16) 58.8916 estimate D2E/DX2 ! ! D36 D(9,13,14,17) -179.8869 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.416541 -2.874782 1.280082 2 1 0 4.507523 -2.891511 1.265667 3 1 0 3.048502 -1.848217 1.277614 4 1 0 3.038603 -3.415666 2.148397 5 6 0 1.369295 -3.599102 0.026055 6 1 0 1.010565 -2.569332 0.028527 7 1 0 1.026086 -4.123499 -0.867226 8 1 0 1.041157 -4.122146 0.924999 9 6 0 3.433351 -5.016008 -0.017075 10 1 0 3.059702 -5.503798 -0.918852 11 1 0 4.524042 -4.984341 -0.018901 12 1 0 3.071153 -5.535035 0.871126 13 7 0 2.902231 -3.580707 0.020079 14 6 0 3.411290 -2.843052 -1.238654 15 1 0 4.504773 -2.881091 -1.217707 16 1 0 3.043554 -3.395013 -2.109097 17 6 0 2.940940 -1.469969 -1.259431 18 7 0 2.563792 -0.369968 -1.275900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091205 0.000000 3 H 1.090548 1.793697 0.000000 4 H 1.090579 1.792115 1.793114 0.000000 5 C 2.507676 3.447579 2.729787 2.706395 0.000000 6 H 2.729178 3.723309 2.496680 3.053370 1.090468 7 H 3.447390 4.264672 3.723898 3.693946 1.091208 8 H 2.706372 3.694078 3.053608 2.446550 1.090573 9 C 2.503547 2.704212 3.443723 2.721432 2.503959 10 H 3.445921 3.700318 4.264723 3.710628 2.716283 11 H 2.713698 2.455672 3.700465 3.060139 3.445771 12 H 2.713574 3.034311 3.709228 2.474713 2.712619 13 N 1.533119 2.145564 2.145766 2.139059 1.533058 14 C 2.518941 2.734172 2.730003 3.455271 2.518103 15 H 2.724562 2.483397 3.068254 3.710267 3.448725 16 H 3.449100 3.712917 3.723226 4.257547 2.720969 17 C 2.940888 3.294098 2.567341 3.925375 2.942066 18 N 3.678902 4.073798 2.990083 4.607335 3.680926 6 7 8 9 10 6 H 0.000000 7 H 1.793892 0.000000 8 H 1.793273 1.792289 0.000000 9 C 3.443573 2.704488 2.721963 0.000000 10 H 3.702375 2.458350 3.063213 1.091217 0.000000 11 H 4.263688 3.700865 3.710096 1.091152 1.795561 12 H 3.708287 3.032590 2.473872 1.090632 1.790287 13 N 2.145076 2.145193 2.139073 1.530868 2.145849 14 C 2.728397 2.732527 3.454708 2.492886 2.702861 15 H 3.722873 3.710482 4.257704 2.673450 3.009342 16 H 3.063369 2.478530 3.707297 2.675093 2.421553 17 C 2.567836 3.295711 3.926188 3.789500 4.049923 18 N 2.991863 4.076831 4.608819 4.891468 5.170070 11 12 13 14 15 11 H 0.000000 12 H 1.790614 0.000000 13 N 2.145222 2.138274 0.000000 14 C 2.703911 3.437097 1.545213 0.000000 15 H 2.420985 3.669047 2.142363 1.094345 0.000000 16 H 3.014420 3.669085 2.141926 1.094332 1.787135 17 C 4.049190 4.591404 2.468574 1.451557 2.106794 18 N 5.168662 5.616498 3.478929 2.614533 3.174355 16 17 18 16 H 0.000000 17 C 2.106717 0.000000 18 N 3.174159 1.162976 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3962937 1.7424019 1.7282092 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. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.0981529983 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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=85286345. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.392944085 A.U. after 14 cycles Convg = 0.4619D-08 -V/T = 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66621 -14.51617 -10.47097 -10.43029 -10.42496 Alpha occ. eigenvalues -- -10.42494 -10.40342 -1.20177 -1.07773 -0.96954 Alpha occ. eigenvalues -- -0.93476 -0.93221 -0.83338 -0.74029 -0.71841 Alpha occ. eigenvalues -- -0.71314 -0.66634 -0.65129 -0.61617 -0.60724 Alpha occ. eigenvalues -- -0.59752 -0.59321 -0.59028 -0.59011 -0.52595 Alpha occ. eigenvalues -- -0.50804 -0.49973 Alpha virt. eigenvalues -- -0.18548 -0.14270 -0.12413 -0.08693 -0.07976 Alpha virt. eigenvalues -- -0.07376 -0.06295 -0.04290 -0.03791 -0.03773 Alpha virt. eigenvalues -- -0.02212 -0.02036 -0.01506 0.00343 0.00841 Alpha virt. eigenvalues -- 0.02329 0.03292 0.04041 0.16964 0.27744 Alpha virt. eigenvalues -- 0.27851 0.28666 0.29472 0.34624 0.35640 Alpha virt. eigenvalues -- 0.39490 0.42038 0.44159 0.46916 0.48670 Alpha virt. eigenvalues -- 0.51916 0.52734 0.54889 0.57638 0.58780 Alpha virt. eigenvalues -- 0.61028 0.61846 0.63163 0.64134 0.66991 Alpha virt. eigenvalues -- 0.67974 0.68314 0.69517 0.71581 0.72929 Alpha virt. eigenvalues -- 0.73461 0.74633 0.77623 0.77984 0.80215 Alpha virt. eigenvalues -- 0.81764 0.82394 1.00137 1.03061 1.09626 Alpha virt. eigenvalues -- 1.23759 1.24514 1.25044 1.25924 1.28588 Alpha virt. eigenvalues -- 1.30421 1.34307 1.37065 1.45055 1.52310 Alpha virt. eigenvalues -- 1.54062 1.58435 1.59252 1.60270 1.63548 Alpha virt. eigenvalues -- 1.64867 1.65525 1.67630 1.68373 1.76185 Alpha virt. eigenvalues -- 1.77184 1.81491 1.81933 1.82564 1.83702 Alpha virt. eigenvalues -- 1.85458 1.86037 1.88506 1.88837 1.90275 Alpha virt. eigenvalues -- 1.90600 1.91172 1.94080 1.97122 2.07374 Alpha virt. eigenvalues -- 2.10779 2.11767 2.17155 2.20476 2.21360 Alpha virt. eigenvalues -- 2.30810 2.38223 2.40286 2.43092 2.43127 Alpha virt. eigenvalues -- 2.44498 2.45608 2.47122 2.48788 2.52649 Alpha virt. eigenvalues -- 2.61339 2.65305 2.66551 2.66966 2.70069 Alpha virt. eigenvalues -- 2.70087 2.71637 2.75954 2.79368 2.94338 Alpha virt. eigenvalues -- 3.00005 3.03143 3.03452 3.14537 3.19451 Alpha virt. eigenvalues -- 3.20206 3.21871 3.22064 3.23048 3.28748 Alpha virt. eigenvalues -- 3.29946 3.88805 3.96164 4.09918 4.29616 Alpha virt. eigenvalues -- 4.31831 4.32987 4.54108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.948285 0.388069 0.387181 0.389357 -0.041381 -0.002410 2 H 0.388069 0.497863 -0.021769 -0.022767 0.003394 0.000019 3 H 0.387181 -0.021769 0.469415 -0.020479 -0.002399 0.002500 4 H 0.389357 -0.022767 -0.020479 0.490456 -0.003025 -0.000331 5 C -0.041381 0.003394 -0.002399 -0.003025 4.948212 0.387213 6 H -0.002410 0.000019 0.002500 -0.000331 0.387213 0.469483 7 H 0.003397 -0.000172 0.000019 0.000028 0.388070 -0.021766 8 H -0.003016 0.000027 -0.000330 0.003201 0.389391 -0.020468 9 C -0.040723 -0.002510 0.003270 -0.002552 -0.040663 0.003273 10 H 0.003460 0.000012 -0.000159 0.000017 -0.002688 0.000018 11 H -0.002698 0.003048 0.000019 -0.000362 0.003461 -0.000160 12 H -0.002665 -0.000356 -0.000014 0.002775 -0.002660 -0.000013 13 N 0.226008 -0.029218 -0.027801 -0.027571 0.225935 -0.027850 14 C -0.040147 -0.001119 -0.006033 0.003602 -0.040192 -0.006034 15 H -0.002591 0.003023 -0.000253 -0.000051 0.003343 0.000111 16 H 0.003341 0.000005 0.000111 -0.000133 -0.002609 -0.000260 17 C -0.005986 -0.001148 0.010086 0.000176 -0.006012 0.010088 18 N -0.001684 -0.000017 0.002359 0.000026 -0.001673 0.002350 7 8 9 10 11 12 1 C 0.003397 -0.003016 -0.040723 0.003460 -0.002698 -0.002665 2 H -0.000172 0.000027 -0.002510 0.000012 0.003048 -0.000356 3 H 0.000019 -0.000330 0.003270 -0.000159 0.000019 -0.000014 4 H 0.000028 0.003201 -0.002552 0.000017 -0.000362 0.002775 5 C 0.388070 0.389391 -0.040663 -0.002688 0.003461 -0.002660 6 H -0.021766 -0.020468 0.003273 0.000018 -0.000160 -0.000013 7 H 0.497918 -0.022752 -0.002493 0.003032 0.000012 -0.000359 8 H -0.022752 0.490359 -0.002564 -0.000358 0.000017 0.002784 9 C -0.002493 -0.002564 4.919327 0.388884 0.388921 0.391361 10 H 0.003032 -0.000358 0.388884 0.496154 -0.023055 -0.022331 11 H 0.000012 0.000017 0.388921 -0.023055 0.496150 -0.022294 12 H -0.000359 0.002784 0.391361 -0.022331 -0.022294 0.488088 13 N -0.029246 -0.027572 0.230180 -0.028234 -0.028273 -0.027482 14 C -0.001148 0.003604 -0.042527 -0.002849 -0.002871 0.003357 15 H 0.000006 -0.000133 -0.001924 -0.000434 0.003327 -0.000024 16 H 0.003053 -0.000050 -0.001940 0.003321 -0.000428 -0.000025 17 C -0.001143 0.000174 0.003989 0.000114 0.000107 -0.000202 18 N -0.000017 0.000026 -0.000039 0.000001 0.000001 0.000000 13 14 15 16 17 18 1 C 0.226008 -0.040147 -0.002591 0.003341 -0.005986 -0.001684 2 H -0.029218 -0.001119 0.003023 0.000005 -0.001148 -0.000017 3 H -0.027801 -0.006033 -0.000253 0.000111 0.010086 0.002359 4 H -0.027571 0.003602 -0.000051 -0.000133 0.000176 0.000026 5 C 0.225935 -0.040192 0.003343 -0.002609 -0.006012 -0.001673 6 H -0.027850 -0.006034 0.000111 -0.000260 0.010088 0.002350 7 H -0.029246 -0.001148 0.000006 0.003053 -0.001143 -0.000017 8 H -0.027572 0.003604 -0.000133 -0.000050 0.000174 0.000026 9 C 0.230180 -0.042527 -0.001924 -0.001940 0.003989 -0.000039 10 H -0.028234 -0.002849 -0.000434 0.003321 0.000114 0.000001 11 H -0.028273 -0.002871 0.003327 -0.000428 0.000107 0.000001 12 H -0.027482 0.003357 -0.000024 -0.000025 -0.000202 0.000000 13 N 6.876766 0.216164 -0.030657 -0.030683 -0.037419 -0.001040 14 C 0.216164 5.051370 0.386306 0.386306 0.259065 -0.080567 15 H -0.030657 0.386306 0.471360 -0.020592 -0.029762 -0.000466 16 H -0.030683 0.386306 -0.020592 0.471410 -0.029754 -0.000467 17 C -0.037419 0.259065 -0.029762 -0.029754 4.683627 0.786577 18 N -0.001040 -0.080567 -0.000466 -0.000467 0.786577 6.690998 Mulliken atomic charges: 1 1 C -0.205799 2 H 0.183615 3 H 0.204277 4 H 0.187633 5 C -0.205717 6 H 0.204235 7 H 0.183563 8 H 0.187662 9 C -0.191271 10 H 0.185096 11 H 0.185077 12 H 0.190061 13 N -0.422007 14 C -0.086288 15 H 0.219411 16 H 0.219392 17 C 0.357425 18 N -0.396368 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.369727 5 C 0.369744 9 C 0.368963 13 N -0.422007 14 C 0.352516 17 C 0.357425 18 N -0.396368 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 4086.4447 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.7408 Y= -19.7495 Z= 0.2548 Tot= 24.6454 Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6524 YY= 34.4104 ZZ= -34.3483 XY= -58.2481 XZ= -0.4302 YZ= 2.1735 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0809 YY= 30.8389 ZZ= -37.9198 XY= -58.2481 XZ= -0.4302 YZ= 2.1735 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -158.1303 YYY= 48.9838 ZZZ= 34.3710 XYY= 104.7727 XXY= -75.2372 XXZ= 6.9206 XZZ= -95.8593 YZZ= 94.1596 YYZ= 6.0457 XYZ= 7.9855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1453.5086 YYYY= -1294.2472 ZZZZ= -270.4718 XXXY= 337.3616 XXXZ= 69.2369 YYYX= 122.0503 YYYZ= -10.3620 ZZZX= 91.2204 ZZZY= -17.9806 XXYY= -74.0300 XXZZ= -346.6906 YYZZ= -400.8716 XXYZ= 20.9789 YYXZ= 10.3635 ZZXY= 273.3782 N-N= 3.140981529983D+02 E-N=-1.326460794848D+03 KE= 3.032721868418D+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 -0.003332848 -0.004315862 -0.007284066 2 1 -0.000665445 0.000046397 0.000092011 3 1 0.000254672 -0.000695141 0.000386277 4 1 0.000310440 0.000299824 -0.000583062 5 6 0.009120146 0.000068352 0.000326708 6 1 -0.000088231 -0.000810773 0.000182118 7 1 0.000113500 0.000320299 0.000583074 8 1 0.000223454 0.000271542 -0.000631641 9 6 -0.003305453 0.009047316 0.000150198 10 1 0.000388937 0.000174607 0.000624404 11 1 -0.000706586 -0.000231426 -0.000051173 12 1 0.000292880 0.000281843 -0.000627096 13 7 -0.000299651 -0.000907481 0.001027966 14 6 -0.001943961 -0.009125018 0.008473683 15 1 -0.000650006 0.000110898 -0.000834729 16 1 0.000855559 0.000646786 0.000073961 17 6 -0.002756856 0.012321368 -0.002648717 18 7 0.002189448 -0.007503530 0.000740084 ------------------------------------------------------------------- Cartesian Forces: Max 0.012321368 RMS 0.003483039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009851879 RMS 0.002258769 Search for a local minimum. Step number 1 out of a maximum of 95 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 0.04606 Eigenvalues --- 0.04719 0.04827 0.04827 0.04879 0.05664 Eigenvalues --- 0.05859 0.05889 0.05896 0.05936 0.05948 Eigenvalues --- 0.05949 0.06346 0.14294 0.14472 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22605 0.28062 0.29137 0.29143 0.29343 Eigenvalues --- 0.34315 0.34317 0.34672 0.34673 0.34674 Eigenvalues --- 0.34680 0.34740 0.34746 0.34746 0.34749 Eigenvalues --- 0.34759 0.38042 1.25866 RFO step: Lambda=-1.41569927D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01641728 RMS(Int)= 0.00010037 Iteration 2 RMS(Cart)= 0.00012920 RMS(Int)= 0.00001266 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06208 -0.00067 0.00000 -0.00191 -0.00191 2.06017 R2 2.06084 -0.00074 0.00000 -0.00213 -0.00213 2.05871 R3 2.06090 -0.00072 0.00000 -0.00207 -0.00207 2.05883 R4 2.89717 -0.00937 0.00000 -0.03201 -0.03201 2.86516 R5 2.06069 -0.00073 0.00000 -0.00210 -0.00210 2.05859 R6 2.06208 -0.00067 0.00000 -0.00192 -0.00192 2.06017 R7 2.06088 -0.00072 0.00000 -0.00206 -0.00206 2.05882 R8 2.89706 -0.00936 0.00000 -0.03197 -0.03197 2.86509 R9 2.06210 -0.00073 0.00000 -0.00209 -0.00209 2.06002 R10 2.06198 -0.00072 0.00000 -0.00206 -0.00206 2.05992 R11 2.06100 -0.00074 0.00000 -0.00212 -0.00212 2.05888 R12 2.89292 -0.00985 0.00000 -0.03341 -0.03341 2.85951 R13 2.92003 -0.00718 0.00000 -0.02545 -0.02545 2.89458 R14 2.06801 -0.00067 0.00000 -0.00194 -0.00194 2.06607 R15 2.06799 -0.00067 0.00000 -0.00195 -0.00195 2.06604 R16 2.74305 0.00476 0.00000 0.01248 0.01248 2.75552 R17 2.19771 -0.00782 0.00000 -0.00621 -0.00621 2.19150 A1 1.93030 -0.00017 0.00000 0.00000 -0.00001 1.93030 A2 1.92772 -0.00007 0.00000 -0.00128 -0.00128 1.92644 A3 1.89387 0.00007 0.00000 0.00053 0.00053 1.89440 A4 1.93019 -0.00019 0.00000 -0.00136 -0.00136 1.92883 A5 1.89480 0.00052 0.00000 0.00366 0.00366 1.89845 A6 1.88571 -0.00015 0.00000 -0.00145 -0.00145 1.88427 A7 1.93072 -0.00018 0.00000 -0.00008 -0.00008 1.93064 A8 1.93057 -0.00020 0.00000 -0.00144 -0.00144 1.92913 A9 1.89402 0.00053 0.00000 0.00372 0.00371 1.89773 A10 1.92800 -0.00008 0.00000 -0.00135 -0.00135 1.92665 A11 1.89344 0.00009 0.00000 0.00065 0.00064 1.89408 A12 1.88581 -0.00014 0.00000 -0.00139 -0.00139 1.88442 A13 1.93249 -0.00024 0.00000 -0.00153 -0.00153 1.93096 A14 1.92470 -0.00013 0.00000 -0.00080 -0.00081 1.92389 A15 1.89691 0.00023 0.00000 0.00140 0.00140 1.89832 A16 1.92531 -0.00014 0.00000 -0.00085 -0.00085 1.92446 A17 1.89613 0.00026 0.00000 0.00160 0.00160 1.89773 A18 1.88726 0.00005 0.00000 0.00029 0.00029 1.88755 A19 1.91533 -0.00042 0.00000 -0.00157 -0.00162 1.91372 A20 1.91268 0.00003 0.00000 -0.00302 -0.00302 1.90967 A21 1.91682 0.00048 0.00000 0.00652 0.00651 1.92333 A22 1.91321 0.00002 0.00000 -0.00310 -0.00309 1.91011 A23 1.91593 0.00048 0.00000 0.00653 0.00652 1.92244 A24 1.88969 -0.00060 0.00000 -0.00542 -0.00540 1.88428 A25 1.87234 0.00043 0.00000 0.00296 0.00294 1.87528 A26 1.87178 0.00045 0.00000 0.00302 0.00300 1.87477 A27 1.93530 0.00289 0.00000 0.01366 0.01361 1.94891 A28 1.91077 -0.00095 0.00000 -0.00938 -0.00937 1.90140 A29 1.93578 -0.00135 0.00000 -0.00485 -0.00490 1.93087 A30 1.93568 -0.00137 0.00000 -0.00509 -0.00514 1.93055 A31 3.14144 -0.00139 0.00000 -0.02790 -0.02790 3.11354 A32 3.14187 0.00076 0.00000 0.01528 0.01528 3.15715 D1 3.12115 -0.00032 0.00000 0.00736 0.00736 3.12852 D2 1.01942 -0.00010 0.00000 0.01404 0.01404 1.03346 D3 -1.05435 0.00032 0.00000 0.01856 0.01856 -1.03579 D4 -1.06323 -0.00017 0.00000 0.00980 0.00981 -1.05342 D5 3.11822 0.00004 0.00000 0.01649 0.01648 3.13471 D6 1.04445 0.00046 0.00000 0.02100 0.02100 1.06546 D7 1.03071 -0.00019 0.00000 0.00942 0.00942 1.04013 D8 -1.07102 0.00002 0.00000 0.01610 0.01610 -1.05492 D9 3.13839 0.00044 0.00000 0.02062 0.02062 -3.12418 D10 1.06348 0.00017 0.00000 -0.00942 -0.00943 1.05405 D11 -3.11830 -0.00004 0.00000 -0.01606 -0.01606 -3.13436 D12 -1.04475 -0.00046 0.00000 -0.02062 -0.02062 -1.06536 D13 -3.12111 0.00032 0.00000 -0.00697 -0.00698 -3.12809 D14 -1.01970 0.00011 0.00000 -0.01361 -0.01361 -1.03331 D15 1.05385 -0.00032 0.00000 -0.01817 -0.01816 1.03568 D16 -1.03052 0.00019 0.00000 -0.00902 -0.00902 -1.03954 D17 1.07089 -0.00002 0.00000 -0.01565 -0.01565 1.05524 D18 -3.13874 -0.00044 0.00000 -0.02021 -0.02021 3.12423 D19 -3.14068 -0.00024 0.00000 -0.00275 -0.00275 3.13975 D20 1.03949 0.00024 0.00000 0.00300 0.00301 1.04249 D21 -1.05021 0.00000 0.00000 0.00015 0.00014 -1.05006 D22 -1.03666 -0.00024 0.00000 -0.00282 -0.00282 -1.03949 D23 -3.13968 0.00024 0.00000 0.00293 0.00294 -3.13675 D24 1.05381 0.00000 0.00000 0.00007 0.00007 1.05388 D25 1.05306 -0.00024 0.00000 -0.00275 -0.00276 1.05031 D26 -1.04996 0.00024 0.00000 0.00300 0.00300 -1.04695 D27 -3.13965 0.00000 0.00000 0.00014 0.00014 -3.13951 D28 1.06445 0.00028 0.00000 -0.00051 -0.00052 1.06393 D29 3.11572 -0.00038 0.00000 -0.00838 -0.00841 3.10731 D30 -1.05175 -0.00005 0.00000 -0.00458 -0.00460 -1.05634 D31 -3.11141 0.00037 0.00000 0.00580 0.00583 -3.10558 D32 -1.06013 -0.00028 0.00000 -0.00207 -0.00206 -1.06220 D33 1.05558 0.00004 0.00000 0.00173 0.00175 1.05733 D34 -1.02343 0.00032 0.00000 0.00260 0.00261 -1.02082 D35 1.02785 -0.00033 0.00000 -0.00527 -0.00528 1.02257 D36 -3.13962 -0.00001 0.00000 -0.00147 -0.00147 -3.14108 Item Value Threshold Converged? Maximum Force 0.009852 0.000450 NO RMS Force 0.002259 0.000300 NO Maximum Displacement 0.040078 0.001800 NO RMS Displacement 0.016437 0.001200 NO Predicted change in Energy=-7.151274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.408200 -2.883374 1.270084 2 1 0 4.498211 -2.889284 1.251115 3 1 0 3.030621 -1.861548 1.282238 4 1 0 3.040819 -3.436453 2.133864 5 6 0 1.384557 -3.598652 0.030498 6 1 0 1.019690 -2.572389 0.049330 7 1 0 1.039961 -4.112180 -0.867313 8 1 0 1.062032 -4.135266 0.922121 9 6 0 3.424867 -4.995297 -0.015749 10 1 0 3.052325 -5.483780 -0.916272 11 1 0 4.514532 -4.965888 -0.017442 12 1 0 3.062764 -5.513827 0.871404 13 7 0 2.900500 -3.576339 0.020748 14 6 0 3.409471 -2.852371 -1.229474 15 1 0 4.501821 -2.894420 -1.210709 16 1 0 3.047825 -3.407553 -2.099123 17 6 0 2.949261 -1.469507 -1.275567 18 7 0 2.565643 -0.375111 -1.280050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090192 0.000000 3 H 1.089423 1.791935 0.000000 4 H 1.089487 1.789590 1.790446 0.000000 5 C 2.478574 3.418765 2.700724 2.682101 0.000000 6 H 2.700357 3.693889 2.463575 3.029331 1.089357 7 H 3.418623 4.235883 3.694406 3.669755 1.090193 8 H 2.681943 3.669882 3.028997 2.423275 1.089481 9 C 2.472622 2.681846 3.414759 2.682969 2.472979 10 H 3.415979 3.676896 4.237273 3.673556 2.689151 11 H 2.686737 2.433471 3.678054 3.023098 3.415901 12 H 2.682825 3.015445 3.675453 2.431002 2.681678 13 N 1.516179 2.130381 2.132791 2.122385 1.516139 14 C 2.499751 2.709251 2.726528 3.433526 2.498949 15 H 2.711174 2.461832 3.073441 3.689783 3.428392 16 H 3.428730 3.687318 3.718068 4.233092 2.708923 17 C 2.947878 3.286204 2.588954 3.937191 2.947433 18 N 3.674843 4.057423 2.998503 4.610035 3.674741 6 7 8 9 10 6 H 0.000000 7 H 1.792094 0.000000 8 H 1.790570 1.789719 0.000000 9 C 3.414615 2.681946 2.683700 0.000000 10 H 3.679699 2.435835 3.026457 1.090113 0.000000 11 H 4.236415 3.677465 3.673210 1.090063 1.792808 12 H 3.674508 3.013218 2.430212 1.089510 1.787959 13 N 2.132177 2.130114 2.122461 1.513187 2.130584 14 C 2.724845 2.707925 3.433024 2.462824 2.673942 15 H 3.717073 3.685829 4.233298 2.646024 2.982032 16 H 3.070290 2.458735 3.687934 2.646421 2.389535 17 C 2.587459 3.285699 3.936716 3.774193 4.031637 18 N 2.997541 4.057554 4.609683 4.866502 5.144676 11 12 13 14 15 11 H 0.000000 12 H 1.788271 0.000000 13 N 2.130118 2.122216 0.000000 14 C 2.675283 3.408408 1.531744 0.000000 15 H 2.390612 3.642440 2.132071 1.093320 0.000000 16 H 2.985471 3.641517 2.131677 1.093299 1.779519 17 C 4.032075 4.580271 2.474177 1.458160 2.108323 18 N 5.144665 5.593057 3.471609 2.617522 3.178130 16 17 18 16 H 0.000000 17 C 2.108075 0.000000 18 N 3.177906 1.159692 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4647315 1.7570047 1.7393177 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. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.7537714455 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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=85286185. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393705062 A.U. after 12 cycles Convg = 0.3335D-08 -V/T = 2.0099 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 -0.000853857 -0.000996864 -0.002359450 2 1 0.000107000 0.000395560 0.000654730 3 1 0.000299914 0.000228056 0.000560354 4 1 0.000296849 0.000390880 0.000501577 5 6 0.002695796 0.000231301 -0.000191092 6 1 -0.000673432 -0.000119352 -0.000025409 7 1 -0.000751806 0.000077707 0.000127842 8 1 -0.000693922 0.000051773 -0.000102247 9 6 -0.000744079 0.002364101 -0.000160227 10 1 0.000346537 -0.000714242 0.000122840 11 1 0.000130115 -0.000789382 -0.000016746 12 1 0.000355255 -0.000669665 -0.000175799 13 7 0.000046242 0.000731678 -0.000531622 14 6 -0.000577019 -0.002370672 0.002292253 15 1 0.000116889 0.000268092 -0.000489320 16 1 0.000234170 0.000303427 -0.000423055 17 6 -0.000506502 0.000661357 0.000490755 18 7 0.000171850 -0.000043755 -0.000275382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002695796 RMS 0.000855514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002044058 RMS 0.000469247 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.61D-04 DEPred=-7.15D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 1.00D-01 DXNew= 5.0454D-01 3.0083D-01 Trust test= 1.06D+00 RLast= 1.00D-01 DXMaxT set to 3.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.04580 Eigenvalues --- 0.04762 0.04827 0.04904 0.05027 0.05551 Eigenvalues --- 0.05844 0.05866 0.05871 0.05927 0.05953 Eigenvalues --- 0.05954 0.06338 0.14113 0.14256 0.14745 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16106 Eigenvalues --- 0.22775 0.25989 0.29140 0.29191 0.30833 Eigenvalues --- 0.34316 0.34347 0.34673 0.34674 0.34678 Eigenvalues --- 0.34702 0.34741 0.34746 0.34748 0.34756 Eigenvalues --- 0.34958 0.37818 1.26053 RFO step: Lambda=-1.22170443D-04 EMin= 2.29987472D-03 Quartic linear search produced a step of 0.06337. Iteration 1 RMS(Cart)= 0.00418106 RMS(Int)= 0.00002324 Iteration 2 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000805 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06017 0.00009 -0.00012 0.00024 0.00012 2.06029 R2 2.05871 0.00012 -0.00013 0.00030 0.00017 2.05888 R3 2.05883 0.00010 -0.00013 0.00026 0.00013 2.05896 R4 2.86516 -0.00057 -0.00203 -0.00282 -0.00485 2.86031 R5 2.05859 0.00012 -0.00013 0.00030 0.00017 2.05876 R6 2.06017 0.00010 -0.00012 0.00025 0.00013 2.06029 R7 2.05882 0.00009 -0.00013 0.00024 0.00011 2.05893 R8 2.86509 -0.00058 -0.00203 -0.00285 -0.00487 2.86022 R9 2.06002 0.00010 -0.00013 0.00026 0.00013 2.06014 R10 2.05992 0.00011 -0.00013 0.00028 0.00015 2.06007 R11 2.05888 0.00006 -0.00013 0.00013 0.00000 2.05887 R12 2.85951 -0.00014 -0.00212 -0.00129 -0.00340 2.85611 R13 2.89458 -0.00204 -0.00161 -0.00832 -0.00994 2.88464 R14 2.06607 0.00010 -0.00012 0.00026 0.00014 2.06622 R15 2.06604 0.00010 -0.00012 0.00028 0.00016 2.06619 R16 2.75552 0.00068 0.00079 0.00219 0.00298 2.75851 R17 2.19150 -0.00010 -0.00039 -0.00023 -0.00063 2.19087 A1 1.93030 -0.00076 0.00000 -0.00519 -0.00520 1.92510 A2 1.92644 -0.00074 -0.00008 -0.00476 -0.00486 1.92158 A3 1.89440 0.00086 0.00003 0.00572 0.00574 1.90014 A4 1.92883 -0.00068 -0.00009 -0.00462 -0.00472 1.92411 A5 1.89845 0.00067 0.00023 0.00447 0.00469 1.90314 A6 1.88427 0.00075 -0.00009 0.00499 0.00488 1.88915 A7 1.93064 -0.00076 -0.00001 -0.00515 -0.00517 1.92547 A8 1.92913 -0.00070 -0.00009 -0.00473 -0.00483 1.92430 A9 1.89773 0.00068 0.00024 0.00453 0.00476 1.90249 A10 1.92665 -0.00074 -0.00009 -0.00475 -0.00485 1.92180 A11 1.89408 0.00085 0.00004 0.00569 0.00572 1.89980 A12 1.88442 0.00075 -0.00009 0.00502 0.00492 1.88934 A13 1.93096 -0.00082 -0.00010 -0.00540 -0.00551 1.92545 A14 1.92389 -0.00080 -0.00005 -0.00540 -0.00547 1.91842 A15 1.89832 0.00085 0.00009 0.00573 0.00580 1.90412 A16 1.92446 -0.00081 -0.00005 -0.00544 -0.00551 1.91895 A17 1.89773 0.00085 0.00010 0.00571 0.00579 1.90353 A18 1.88755 0.00082 0.00002 0.00538 0.00539 1.89293 A19 1.91372 -0.00001 -0.00010 0.00000 -0.00011 1.91361 A20 1.90967 0.00012 -0.00019 0.00245 0.00226 1.91193 A21 1.92333 -0.00010 0.00041 -0.00223 -0.00181 1.92151 A22 1.91011 0.00011 -0.00020 0.00242 0.00222 1.91234 A23 1.92244 -0.00008 0.00041 -0.00203 -0.00162 1.92083 A24 1.88428 -0.00004 -0.00034 -0.00056 -0.00090 1.88338 A25 1.87528 0.00075 0.00019 0.00505 0.00522 1.88050 A26 1.87477 0.00076 0.00019 0.00521 0.00539 1.88016 A27 1.94891 -0.00032 0.00086 -0.00145 -0.00059 1.94832 A28 1.90140 -0.00055 -0.00059 -0.00297 -0.00359 1.89781 A29 1.93087 -0.00030 -0.00031 -0.00286 -0.00317 1.92771 A30 1.93055 -0.00029 -0.00033 -0.00261 -0.00294 1.92760 A31 3.11354 0.00061 -0.00177 0.01306 0.01129 3.12483 A32 3.15715 -0.00032 0.00097 -0.00682 -0.00586 3.15130 D1 3.12852 0.00014 0.00047 0.00071 0.00117 3.12969 D2 1.03346 -0.00007 0.00089 -0.00378 -0.00289 1.03058 D3 -1.03579 -0.00003 0.00118 -0.00324 -0.00207 -1.03786 D4 -1.05342 0.00012 0.00062 0.00044 0.00106 -1.05236 D5 3.13471 -0.00008 0.00104 -0.00404 -0.00300 3.13171 D6 1.06546 -0.00005 0.00133 -0.00351 -0.00218 1.06328 D7 1.04013 0.00011 0.00060 0.00033 0.00093 1.04106 D8 -1.05492 -0.00009 0.00102 -0.00415 -0.00313 -1.05806 D9 -3.12418 -0.00005 0.00131 -0.00362 -0.00231 -3.12649 D10 1.05405 -0.00013 -0.00060 0.00054 -0.00006 1.05399 D11 -3.13436 0.00008 -0.00102 0.00504 0.00402 -3.13033 D12 -1.06536 0.00005 -0.00131 0.00461 0.00330 -1.06206 D13 -3.12809 -0.00014 -0.00044 0.00034 -0.00010 -3.12820 D14 -1.03331 0.00007 -0.00086 0.00484 0.00398 -1.02933 D15 1.03568 0.00004 -0.00115 0.00441 0.00325 1.03894 D16 -1.03954 -0.00012 -0.00057 0.00073 0.00016 -1.03938 D17 1.05524 0.00009 -0.00099 0.00523 0.00424 1.05948 D18 3.12423 0.00006 -0.00128 0.00480 0.00352 3.12775 D19 3.13975 0.00006 -0.00017 0.00067 0.00049 3.14025 D20 1.04249 -0.00007 0.00019 -0.00233 -0.00214 1.04036 D21 -1.05006 -0.00001 0.00001 -0.00094 -0.00093 -1.05100 D22 -1.03949 0.00007 -0.00018 0.00092 0.00075 -1.03874 D23 -3.13675 -0.00005 0.00019 -0.00207 -0.00188 -3.13863 D24 1.05388 0.00000 0.00000 -0.00068 -0.00068 1.05320 D25 1.05031 0.00006 -0.00017 0.00077 0.00060 1.05090 D26 -1.04695 -0.00006 0.00019 -0.00222 -0.00203 -1.04899 D27 -3.13951 -0.00001 0.00001 -0.00084 -0.00083 -3.14034 D28 1.06393 0.00000 -0.00003 0.00249 0.00245 1.06638 D29 3.10731 0.00013 -0.00053 0.00429 0.00376 3.11107 D30 -1.05634 0.00008 -0.00029 0.00359 0.00330 -1.05304 D31 -3.10558 -0.00013 0.00037 -0.00027 0.00010 -3.10549 D32 -1.06220 0.00000 -0.00013 0.00153 0.00140 -1.06080 D33 1.05733 -0.00005 0.00011 0.00083 0.00094 1.05827 D34 -1.02082 -0.00007 0.00017 0.00115 0.00131 -1.01950 D35 1.02257 0.00007 -0.00033 0.00295 0.00262 1.02519 D36 -3.14108 0.00001 -0.00009 0.00225 0.00216 -3.13893 Item Value Threshold Converged? Maximum Force 0.002044 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.014791 0.001800 NO RMS Displacement 0.004182 0.001200 NO Predicted change in Energy=-6.373502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.406826 -2.883234 1.267062 2 1 0 4.496999 -2.886165 1.253916 3 1 0 3.031732 -1.860426 1.281356 4 1 0 3.041387 -3.430969 2.135145 5 6 0 1.386972 -3.598274 0.029749 6 1 0 1.018246 -2.573248 0.045849 7 1 0 1.036594 -4.112681 -0.865398 8 1 0 1.058087 -4.131470 0.921170 9 6 0 3.425786 -4.994187 -0.017268 10 1 0 3.055750 -5.487634 -0.916201 11 1 0 4.515649 -4.969768 -0.020196 12 1 0 3.068123 -5.518844 0.868081 13 7 0 2.900367 -3.577589 0.021111 14 6 0 3.406913 -2.855128 -1.224529 15 1 0 4.499516 -2.894654 -1.211520 16 1 0 3.045960 -3.404804 -2.098058 17 6 0 2.947149 -1.470358 -1.267740 18 7 0 2.571043 -0.373803 -1.282825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090257 0.000000 3 H 1.089512 1.788827 0.000000 4 H 1.089553 1.786668 1.787639 0.000000 5 C 2.474275 3.417302 2.700347 2.682867 0.000000 6 H 2.700512 3.695817 2.467533 3.032151 1.089447 7 H 3.417151 4.239131 3.696185 3.672490 1.090260 8 H 2.682221 3.672550 3.030289 2.428562 1.089539 9 C 2.471029 2.684616 3.414991 2.687805 2.471345 10 H 3.416546 3.681609 4.241046 3.679781 2.692456 11 H 2.690752 2.442357 3.682941 3.030981 3.416447 12 H 2.687070 3.020191 3.681867 2.442414 2.686570 13 N 1.513613 2.132395 2.134039 2.123799 1.513561 14 C 2.491750 2.707755 2.722068 3.428208 2.491112 15 H 2.708777 2.465452 3.072206 3.689707 3.423997 16 H 3.424368 3.689204 3.715609 4.233286 2.705039 17 C 2.938153 3.281050 2.580154 3.928422 2.940349 18 N 3.673922 4.056640 2.999552 4.609773 3.677239 6 7 8 9 10 6 H 0.000000 7 H 1.789011 0.000000 8 H 1.787688 1.786795 0.000000 9 C 3.414847 2.684141 2.689041 0.000000 10 H 3.683830 2.443372 3.034101 1.090182 0.000000 11 H 4.240223 3.681410 3.680169 1.090140 1.789501 12 H 3.681657 3.018170 2.442922 1.089509 1.784598 13 N 2.133469 2.132105 2.123885 1.511386 2.133300 14 C 2.720119 2.707181 3.427836 2.456300 2.673662 15 H 3.715309 3.687169 4.233381 2.643327 2.982485 16 H 3.065852 2.461320 3.687197 2.645769 2.394799 17 C 2.581191 3.285418 3.929554 3.769634 4.034089 18 N 3.002351 4.063003 4.611582 4.866228 5.149818 11 12 13 14 15 11 H 0.000000 12 H 1.784895 0.000000 13 N 2.132839 2.124611 0.000000 14 C 2.674213 3.404288 1.526485 0.000000 15 H 2.392825 3.641428 2.131445 1.093395 0.000000 16 H 2.987743 3.642477 2.131180 1.093382 1.777365 17 C 4.032670 4.578930 2.470576 1.459739 2.107515 18 N 5.147681 5.598655 3.474615 2.618979 3.174710 16 17 18 16 H 0.000000 17 C 2.107433 0.000000 18 N 3.174448 1.159361 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4772906 1.7582762 1.7412577 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. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9895642882 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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=85286199. SCF Done: E(RB3LYP) = -306.393765925 A.U. after 9 cycles Convg = 0.5182D-08 -V/T = 2.0099 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 -0.000037713 -0.000191122 0.000086024 2 1 0.000134963 0.000026258 -0.000002155 3 1 -0.000051868 0.000098847 0.000011771 4 1 -0.000001469 -0.000040091 0.000152172 5 6 0.000053225 -0.000156591 0.000110423 6 1 -0.000041211 0.000111748 0.000019546 7 1 -0.000048573 -0.000052499 -0.000112644 8 1 -0.000101638 -0.000081241 0.000096284 9 6 -0.000124786 -0.000042286 0.000225154 10 1 -0.000078651 -0.000016662 -0.000125977 11 1 0.000138709 0.000058045 0.000016241 12 1 -0.000039769 -0.000112906 0.000126955 13 7 0.000188979 0.000152576 -0.000392059 14 6 -0.000133598 -0.000083877 0.000287846 15 1 0.000104156 0.000127654 -0.000068928 16 1 -0.000037362 0.000074183 -0.000153563 17 6 0.000287025 -0.000429926 -0.000306526 18 7 -0.000210419 0.000557891 0.000029438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557891 RMS 0.000163516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000593526 RMS 0.000120746 Search for a local minimum. Step number 3 out of a maximum of 95 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= -6.09D-05 DEPred=-6.37D-05 R= 9.55D-01 SS= 1.41D+00 RLast= 3.34D-02 DXNew= 5.0593D-01 1.0025D-01 Trust test= 9.55D-01 RLast= 3.34D-02 DXMaxT set to 3.01D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.04610 Eigenvalues --- 0.04752 0.04827 0.04909 0.05159 0.05534 Eigenvalues --- 0.05783 0.05812 0.05817 0.05869 0.05899 Eigenvalues --- 0.05900 0.06288 0.13003 0.14252 0.14548 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16021 0.16434 Eigenvalues --- 0.23373 0.27259 0.29141 0.29213 0.30776 Eigenvalues --- 0.34316 0.34348 0.34673 0.34674 0.34678 Eigenvalues --- 0.34704 0.34744 0.34746 0.34751 0.34758 Eigenvalues --- 0.35163 0.37726 1.26913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.29795746D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95720 0.04280 Iteration 1 RMS(Cart)= 0.00327779 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06029 0.00014 -0.00001 0.00038 0.00038 2.06067 R2 2.05888 0.00011 -0.00001 0.00032 0.00031 2.05919 R3 2.05896 0.00014 -0.00001 0.00040 0.00040 2.05936 R4 2.86031 0.00017 0.00021 0.00020 0.00041 2.86072 R5 2.05876 0.00012 -0.00001 0.00035 0.00035 2.05910 R6 2.06029 0.00013 -0.00001 0.00038 0.00037 2.06066 R7 2.05893 0.00015 0.00000 0.00042 0.00041 2.05934 R8 2.86022 0.00014 0.00021 0.00011 0.00032 2.86054 R9 2.06014 0.00014 -0.00001 0.00040 0.00039 2.06054 R10 2.06007 0.00014 -0.00001 0.00039 0.00038 2.06045 R11 2.05887 0.00017 0.00000 0.00048 0.00048 2.05935 R12 2.85611 0.00006 0.00015 -0.00003 0.00011 2.85622 R13 2.88464 0.00030 0.00043 0.00024 0.00067 2.88531 R14 2.06622 0.00010 -0.00001 0.00029 0.00029 2.06650 R15 2.06619 0.00010 -0.00001 0.00029 0.00028 2.06647 R16 2.75851 0.00010 -0.00013 0.00048 0.00035 2.75886 R17 2.19087 0.00059 0.00003 0.00041 0.00043 2.19131 A1 1.92510 -0.00001 0.00022 -0.00059 -0.00037 1.92472 A2 1.92158 -0.00004 0.00021 -0.00054 -0.00033 1.92125 A3 1.90014 0.00000 -0.00025 0.00043 0.00019 1.90033 A4 1.92411 -0.00003 0.00020 -0.00053 -0.00032 1.92379 A5 1.90314 -0.00002 -0.00020 0.00024 0.00004 1.90318 A6 1.88915 0.00010 -0.00021 0.00104 0.00083 1.88997 A7 1.92547 0.00000 0.00022 -0.00054 -0.00031 1.92516 A8 1.92430 -0.00003 0.00021 -0.00052 -0.00032 1.92398 A9 1.90249 -0.00002 -0.00020 0.00022 0.00002 1.90250 A10 1.92180 -0.00004 0.00021 -0.00054 -0.00033 1.92147 A11 1.89980 0.00000 -0.00024 0.00041 0.00016 1.89996 A12 1.88934 0.00010 -0.00021 0.00102 0.00081 1.89014 A13 1.92545 0.00006 0.00024 -0.00015 0.00008 1.92553 A14 1.91842 0.00001 0.00023 -0.00035 -0.00011 1.91831 A15 1.90412 -0.00008 -0.00025 -0.00008 -0.00032 1.90379 A16 1.91895 0.00001 0.00024 -0.00034 -0.00010 1.91885 A17 1.90353 -0.00007 -0.00025 0.00001 -0.00024 1.90328 A18 1.89293 0.00008 -0.00023 0.00094 0.00071 1.89364 A19 1.91361 0.00003 0.00000 -0.00017 -0.00017 1.91344 A20 1.91193 -0.00009 -0.00010 -0.00107 -0.00117 1.91076 A21 1.92151 0.00003 0.00008 0.00087 0.00095 1.92246 A22 1.91234 -0.00008 -0.00010 -0.00114 -0.00124 1.91110 A23 1.92083 0.00001 0.00007 0.00062 0.00068 1.92151 A24 1.88338 0.00009 0.00004 0.00089 0.00093 1.88432 A25 1.88050 0.00008 -0.00022 0.00112 0.00090 1.88140 A26 1.88016 0.00007 -0.00023 0.00098 0.00075 1.88091 A27 1.94832 0.00048 0.00003 0.00190 0.00193 1.95024 A28 1.89781 -0.00008 0.00015 -0.00061 -0.00046 1.89735 A29 1.92771 -0.00027 0.00014 -0.00153 -0.00139 1.92631 A30 1.92760 -0.00028 0.00013 -0.00179 -0.00166 1.92594 A31 3.12483 -0.00008 -0.00048 -0.00066 -0.00115 3.12368 A32 3.15130 0.00002 0.00025 -0.00003 0.00022 3.15152 D1 3.12969 -0.00004 -0.00005 0.00392 0.00387 3.13356 D2 1.03058 0.00009 0.00012 0.00610 0.00622 1.03679 D3 -1.03786 0.00001 0.00009 0.00513 0.00522 -1.03264 D4 -1.05236 -0.00006 -0.00005 0.00360 0.00356 -1.04880 D5 3.13171 0.00007 0.00013 0.00578 0.00591 3.13762 D6 1.06328 0.00000 0.00009 0.00481 0.00490 1.06818 D7 1.04106 -0.00005 -0.00004 0.00372 0.00368 1.04474 D8 -1.05806 0.00008 0.00013 0.00589 0.00603 -1.05203 D9 -3.12649 0.00000 0.00010 0.00493 0.00503 -3.12146 D10 1.05399 0.00007 0.00000 -0.00289 -0.00289 1.05110 D11 -3.13033 -0.00007 -0.00017 -0.00502 -0.00519 -3.13553 D12 -1.06206 0.00000 -0.00014 -0.00425 -0.00439 -1.06645 D13 -3.12820 0.00005 0.00000 -0.00316 -0.00316 -3.13136 D14 -1.02933 -0.00009 -0.00017 -0.00530 -0.00547 -1.03480 D15 1.03894 -0.00002 -0.00014 -0.00452 -0.00466 1.03427 D16 -1.03938 0.00006 -0.00001 -0.00298 -0.00299 -1.04237 D17 1.05948 -0.00008 -0.00018 -0.00512 -0.00530 1.05418 D18 3.12775 -0.00001 -0.00015 -0.00434 -0.00449 3.12326 D19 3.14025 -0.00003 -0.00002 0.00037 0.00035 3.14060 D20 1.04036 0.00004 0.00009 0.00196 0.00205 1.04240 D21 -1.05100 0.00002 0.00004 0.00134 0.00138 -1.04962 D22 -1.03874 -0.00004 -0.00003 0.00014 0.00011 -1.03863 D23 -3.13863 0.00002 0.00008 0.00172 0.00180 -3.13682 D24 1.05320 0.00000 0.00003 0.00110 0.00113 1.05434 D25 1.05090 -0.00003 -0.00003 0.00029 0.00026 1.05116 D26 -1.04899 0.00003 0.00009 0.00187 0.00196 -1.04703 D27 -3.14034 0.00001 0.00004 0.00125 0.00129 -3.13905 D28 1.06638 -0.00003 -0.00011 -0.00321 -0.00331 1.06307 D29 3.11107 -0.00004 -0.00016 -0.00283 -0.00299 3.10808 D30 -1.05304 -0.00005 -0.00014 -0.00322 -0.00337 -1.05641 D31 -3.10549 0.00004 0.00000 -0.00246 -0.00247 -3.10796 D32 -1.06080 0.00003 -0.00006 -0.00209 -0.00215 -1.06294 D33 1.05827 0.00002 -0.00004 -0.00248 -0.00252 1.05575 D34 -1.01950 0.00000 -0.00006 -0.00295 -0.00301 -1.02251 D35 1.02519 -0.00001 -0.00011 -0.00257 -0.00268 1.02251 D36 -3.13893 -0.00002 -0.00009 -0.00297 -0.00306 3.14120 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.012452 0.001800 NO RMS Displacement 0.003278 0.001200 NO Predicted change in Energy=-3.058480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407481 -2.884326 1.268071 2 1 0 4.497831 -2.883431 1.252817 3 1 0 3.029188 -1.862576 1.285861 4 1 0 3.045899 -3.435099 2.136111 5 6 0 1.387127 -3.597909 0.030400 6 1 0 1.018236 -2.572832 0.051158 7 1 0 1.036104 -4.108265 -0.867048 8 1 0 1.057842 -4.135083 0.919548 9 6 0 3.424533 -4.994310 -0.016349 10 1 0 3.054988 -5.487245 -0.916014 11 1 0 4.514623 -4.970883 -0.017942 12 1 0 3.065336 -5.519164 0.868573 13 7 0 2.900685 -3.577041 0.021082 14 6 0 3.407689 -2.854560 -1.224792 15 1 0 4.500522 -2.891624 -1.211157 16 1 0 3.048912 -3.404970 -2.098941 17 6 0 2.946742 -1.470126 -1.272260 18 7 0 2.569364 -0.373795 -1.289415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090457 0.000000 3 H 1.089676 1.788896 0.000000 4 H 1.089764 1.786799 1.787746 0.000000 5 C 2.474441 3.417786 2.698875 2.685526 0.000000 6 H 2.699333 3.694325 2.464322 3.033472 1.089630 7 H 3.417629 4.240000 3.694661 3.675785 1.090456 8 H 2.684524 3.675762 3.030624 2.433593 1.089756 9 C 2.470235 2.686738 3.414646 2.684694 2.470455 10 H 3.416090 3.683134 4.241126 3.677887 2.692035 11 H 2.689483 2.443884 3.683476 3.025843 3.415938 12 H 2.686826 3.024364 3.680499 2.439335 2.685171 13 N 1.513829 2.132872 2.134378 2.124754 1.513731 14 C 2.493041 2.706990 2.725926 3.429809 2.492138 15 H 2.709496 2.463990 3.075527 3.689918 3.425425 16 H 3.425845 3.688584 3.719711 4.235160 2.707924 17 C 2.943726 3.283188 2.589362 3.935473 2.942241 18 N 3.680480 4.059581 3.009975 4.618754 3.678927 6 7 8 9 10 6 H 0.000000 7 H 1.789127 0.000000 8 H 1.787820 1.786930 0.000000 9 C 3.414437 2.685770 2.686150 0.000000 10 H 3.684778 2.445379 3.030878 1.090388 0.000000 11 H 4.240301 3.683095 3.677879 1.090343 1.789888 12 H 3.679627 3.020066 2.438916 1.089762 1.784903 13 N 2.133766 2.132519 2.124788 1.511446 2.133269 14 C 2.723400 2.706321 3.429245 2.457469 2.674093 15 H 3.717713 3.687929 4.235345 2.647000 2.985620 16 H 3.072300 2.462434 3.688998 2.646561 2.394833 17 C 2.585833 3.282455 3.933696 3.771667 4.034337 18 N 3.006476 4.059008 4.616439 4.868385 5.150013 11 12 13 14 15 11 H 0.000000 12 H 1.785205 0.000000 13 N 2.132866 2.125369 0.000000 14 C 2.675933 3.405804 1.526838 0.000000 15 H 2.397349 3.645409 2.132531 1.093547 0.000000 16 H 2.988469 3.643656 2.132153 1.093530 1.777317 17 C 4.035699 4.581696 2.472640 1.459925 2.106804 18 N 5.151106 5.601582 3.476774 2.619381 3.174108 16 17 18 16 H 0.000000 17 C 2.106528 0.000000 18 N 3.173850 1.159590 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4764183 1.7560165 1.7390717 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. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8850540876 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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=85286199. SCF Done: E(RB3LYP) = -306.393767651 A.U. after 8 cycles Convg = 0.5836D-08 -V/T = 2.0099 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 0.000034500 0.000090037 0.000039478 2 1 0.000002397 -0.000012473 -0.000025882 3 1 -0.000003696 0.000028074 -0.000037199 4 1 -0.000030405 -0.000019215 -0.000031676 5 6 -0.000107486 0.000029773 -0.000014973 6 1 0.000011274 0.000012477 -0.000020389 7 1 0.000027548 -0.000013220 -0.000010926 8 1 0.000047970 0.000001227 0.000014185 9 6 0.000083862 -0.000134001 -0.000045910 10 1 -0.000005277 0.000012234 -0.000010554 11 1 0.000013386 0.000021347 -0.000010489 12 1 -0.000009650 0.000056334 0.000000229 13 7 0.000027801 0.000036467 -0.000086516 14 6 -0.000044008 -0.000000054 0.000056084 15 1 0.000009965 -0.000020298 0.000045728 16 1 -0.000037109 -0.000039117 0.000020150 17 6 -0.000001148 -0.000099221 0.000132228 18 7 -0.000019923 0.000049629 -0.000013570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134001 RMS 0.000046237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000275692 RMS 0.000047469 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.73D-06 DEPred=-3.06D-06 R= 5.64D-01 SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0593D-01 6.7947D-02 Trust test= 5.64D-01 RLast= 2.26D-02 DXMaxT set to 3.01D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00230 0.00279 0.04636 Eigenvalues --- 0.04786 0.04828 0.04910 0.05338 0.05587 Eigenvalues --- 0.05789 0.05804 0.05814 0.05866 0.05893 Eigenvalues --- 0.05895 0.06255 0.13724 0.14374 0.14531 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16109 0.16354 Eigenvalues --- 0.23096 0.29071 0.29179 0.29450 0.32017 Eigenvalues --- 0.34154 0.34316 0.34517 0.34673 0.34674 Eigenvalues --- 0.34678 0.34717 0.34744 0.34746 0.34757 Eigenvalues --- 0.35063 0.37971 1.24848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.94366489D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68984 0.29880 0.01136 Iteration 1 RMS(Cart)= 0.00208743 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06067 0.00000 -0.00012 0.00015 0.00003 2.06070 R2 2.05919 0.00003 -0.00010 0.00017 0.00007 2.05926 R3 2.05936 0.00000 -0.00012 0.00014 0.00002 2.05937 R4 2.86072 -0.00001 -0.00007 0.00013 0.00006 2.86078 R5 2.05910 0.00001 -0.00011 0.00015 0.00004 2.05915 R6 2.06066 0.00001 -0.00012 0.00015 0.00004 2.06070 R7 2.05934 -0.00001 -0.00013 0.00014 0.00002 2.05936 R8 2.86054 0.00002 -0.00004 0.00016 0.00011 2.86065 R9 2.06054 0.00001 -0.00012 0.00016 0.00004 2.06057 R10 2.06045 0.00001 -0.00012 0.00017 0.00004 2.06049 R11 2.05935 -0.00002 -0.00015 0.00014 -0.00001 2.05934 R12 2.85622 0.00007 0.00000 0.00019 0.00020 2.85642 R13 2.88531 -0.00028 -0.00009 -0.00043 -0.00053 2.88478 R14 2.06650 0.00001 -0.00009 0.00013 0.00004 2.06655 R15 2.06647 0.00002 -0.00009 0.00014 0.00005 2.06652 R16 2.75886 -0.00005 -0.00014 0.00005 -0.00009 2.75877 R17 2.19131 0.00005 -0.00013 0.00019 0.00006 2.19137 A1 1.92472 0.00002 0.00017 -0.00007 0.00010 1.92483 A2 1.92125 0.00004 0.00016 0.00007 0.00023 1.92147 A3 1.90033 -0.00003 -0.00012 -0.00005 -0.00018 1.90015 A4 1.92379 0.00004 0.00015 0.00007 0.00022 1.92401 A5 1.90318 -0.00003 -0.00006 -0.00011 -0.00017 1.90300 A6 1.88997 -0.00005 -0.00031 0.00010 -0.00022 1.88976 A7 1.92516 0.00002 0.00016 -0.00005 0.00011 1.92527 A8 1.92398 0.00004 0.00015 0.00005 0.00021 1.92419 A9 1.90250 -0.00001 -0.00006 -0.00003 -0.00008 1.90242 A10 1.92147 0.00004 0.00016 0.00004 0.00020 1.92166 A11 1.89996 -0.00003 -0.00012 -0.00008 -0.00020 1.89976 A12 1.89014 -0.00006 -0.00031 0.00007 -0.00024 1.88990 A13 1.92553 0.00001 0.00004 0.00012 0.00016 1.92569 A14 1.91831 0.00004 0.00010 0.00010 0.00020 1.91851 A15 1.90379 -0.00001 0.00003 -0.00015 -0.00012 1.90368 A16 1.91885 0.00004 0.00009 0.00011 0.00020 1.91905 A17 1.90328 -0.00001 0.00001 -0.00013 -0.00012 1.90317 A18 1.89364 -0.00007 -0.00028 -0.00006 -0.00034 1.89330 A19 1.91344 0.00001 0.00005 -0.00003 0.00003 1.91346 A20 1.91076 0.00003 0.00034 -0.00011 0.00023 1.91098 A21 1.92246 -0.00005 -0.00027 -0.00015 -0.00042 1.92204 A22 1.91110 0.00001 0.00036 -0.00017 0.00018 1.91128 A23 1.92151 0.00000 -0.00019 0.00006 -0.00013 1.92138 A24 1.88432 0.00001 -0.00028 0.00040 0.00012 1.88444 A25 1.88140 -0.00004 -0.00034 0.00011 -0.00023 1.88117 A26 1.88091 -0.00003 -0.00029 0.00018 -0.00011 1.88080 A27 1.95024 -0.00018 -0.00059 0.00016 -0.00043 1.94981 A28 1.89735 0.00005 0.00018 0.00014 0.00033 1.89768 A29 1.92631 0.00009 0.00047 -0.00038 0.00008 1.92640 A30 1.92594 0.00011 0.00055 -0.00019 0.00036 1.92630 A31 3.12368 0.00003 0.00023 -0.00002 0.00021 3.12389 A32 3.15152 -0.00001 0.00000 -0.00003 -0.00003 3.15149 D1 3.13356 0.00001 -0.00121 -0.00085 -0.00206 3.13150 D2 1.03679 -0.00002 -0.00190 -0.00055 -0.00244 1.03435 D3 -1.03264 -0.00002 -0.00160 -0.00088 -0.00248 -1.03512 D4 -1.04880 0.00001 -0.00112 -0.00103 -0.00214 -1.05095 D5 3.13762 -0.00002 -0.00180 -0.00073 -0.00252 3.13509 D6 1.06818 -0.00002 -0.00150 -0.00106 -0.00256 1.06562 D7 1.04474 0.00001 -0.00115 -0.00095 -0.00210 1.04263 D8 -1.05203 -0.00002 -0.00183 -0.00065 -0.00249 -1.05452 D9 -3.12146 -0.00002 -0.00153 -0.00099 -0.00252 -3.12399 D10 1.05110 -0.00003 0.00090 0.00075 0.00165 1.05275 D11 -3.13553 0.00002 0.00156 0.00049 0.00206 -3.13347 D12 -1.06645 0.00003 0.00132 0.00091 0.00224 -1.06422 D13 -3.13136 -0.00003 0.00098 0.00063 0.00161 -3.12975 D14 -1.03480 0.00002 0.00165 0.00037 0.00202 -1.03278 D15 1.03427 0.00003 0.00141 0.00079 0.00220 1.03647 D16 -1.04237 -0.00003 0.00093 0.00067 0.00159 -1.04078 D17 1.05418 0.00002 0.00159 0.00040 0.00200 1.05618 D18 3.12326 0.00003 0.00135 0.00083 0.00218 3.12544 D19 3.14060 0.00002 -0.00011 -0.00045 -0.00056 3.14004 D20 1.04240 -0.00002 -0.00061 -0.00023 -0.00085 1.04156 D21 -1.04962 -0.00002 -0.00042 -0.00045 -0.00086 -1.05048 D22 -1.03863 0.00002 -0.00004 -0.00047 -0.00051 -1.03914 D23 -3.13682 -0.00001 -0.00054 -0.00026 -0.00079 -3.13762 D24 1.05434 -0.00001 -0.00034 -0.00047 -0.00081 1.05353 D25 1.05116 0.00002 -0.00009 -0.00045 -0.00054 1.05063 D26 -1.04703 -0.00001 -0.00058 -0.00024 -0.00082 -1.04785 D27 -3.13905 -0.00002 -0.00039 -0.00045 -0.00084 -3.13989 D28 1.06307 0.00000 0.00100 0.00191 0.00291 1.06598 D29 3.10808 0.00003 0.00088 0.00224 0.00312 3.11120 D30 -1.05641 0.00004 0.00101 0.00222 0.00323 -1.05318 D31 -3.10796 -0.00002 0.00076 0.00182 0.00259 -3.10537 D32 -1.06294 0.00001 0.00065 0.00215 0.00280 -1.06015 D33 1.05575 0.00001 0.00077 0.00213 0.00290 1.05865 D34 -1.02251 -0.00001 0.00092 0.00189 0.00281 -1.01970 D35 1.02251 0.00002 0.00080 0.00221 0.00302 1.02552 D36 3.14120 0.00002 0.00092 0.00219 0.00312 -3.13887 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.007889 0.001800 NO RMS Displacement 0.002087 0.001200 NO Predicted change in Energy=-6.262803D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.406926 -2.883624 1.267396 2 1 0 4.497304 -2.884204 1.253037 3 1 0 3.029861 -1.861349 1.283298 4 1 0 3.043660 -3.432958 2.135656 5 6 0 1.386862 -3.598883 0.030029 6 1 0 1.017568 -2.573883 0.048457 7 1 0 1.036348 -4.111424 -0.866395 8 1 0 1.058006 -4.134307 0.920401 9 6 0 3.425266 -4.994362 -0.016356 10 1 0 3.055315 -5.487879 -0.915560 11 1 0 4.515360 -4.970088 -0.018710 12 1 0 3.066874 -5.518726 0.869177 13 7 0 2.900471 -3.577325 0.020781 14 6 0 3.406920 -2.854724 -1.224907 15 1 0 4.499726 -2.893663 -1.212502 16 1 0 3.045898 -3.403789 -2.099009 17 6 0 2.948172 -1.469525 -1.269850 18 7 0 2.572565 -0.372525 -1.285240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090473 0.000000 3 H 1.089714 1.789004 0.000000 4 H 1.089772 1.786960 1.787920 0.000000 5 C 2.474537 3.417801 2.699843 2.684432 0.000000 6 H 2.700145 3.695386 2.466143 3.033061 1.089653 7 H 3.417630 4.239844 3.695688 3.674497 1.090474 8 H 2.683661 3.674530 3.030882 2.431369 1.089765 9 C 2.470541 2.685776 3.414852 2.686031 2.470750 10 H 3.416295 3.682562 4.241148 3.678689 2.691873 11 H 2.689987 2.443067 3.683230 3.028194 3.416150 12 H 2.686629 3.022281 3.680933 2.440274 2.685593 13 N 1.513858 2.132779 2.134306 2.124627 1.513791 14 C 2.492471 2.707400 2.723979 3.429242 2.491841 15 H 2.710020 2.465558 3.074929 3.690681 3.425075 16 H 3.425434 3.689548 3.717443 4.234767 2.706154 17 C 2.940705 3.281171 2.584330 3.932131 2.943049 18 N 3.676647 4.056600 3.003848 4.614186 3.680382 6 7 8 9 10 6 H 0.000000 7 H 1.789229 0.000000 8 H 1.787973 1.787074 0.000000 9 C 3.414664 2.684972 2.687215 0.000000 10 H 3.684171 2.444028 3.031855 1.090408 0.000000 11 H 4.240385 3.682309 3.678824 1.090367 1.790022 12 H 3.680399 3.019229 2.440243 1.089757 1.785040 13 N 2.133773 2.132439 2.124670 1.511550 2.133290 14 C 2.722009 2.706923 3.428859 2.457435 2.674477 15 H 3.717217 3.687508 4.234844 2.645405 2.984034 16 H 3.068302 2.461376 3.688117 2.647884 2.396680 17 C 2.585492 3.285951 3.933317 3.771385 4.035365 18 N 3.007115 4.063835 4.616248 4.868115 5.151365 11 12 13 14 15 11 H 0.000000 12 H 1.785345 0.000000 13 N 2.132889 2.125207 0.000000 14 C 2.675503 3.405544 1.526559 0.000000 15 H 2.395188 3.643818 2.132134 1.093570 0.000000 16 H 2.990026 3.644657 2.131848 1.093556 1.777566 17 C 4.034274 4.580999 2.472008 1.459878 2.106840 18 N 5.149382 5.600825 3.476198 2.619370 3.174174 16 17 18 16 H 0.000000 17 C 2.106759 0.000000 18 N 3.174087 1.159624 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4768623 1.7565017 1.7396385 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. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9070472580 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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=85286199. SCF Done: E(RB3LYP) = -306.393768202 A.U. after 8 cycles Convg = 0.3830D-08 -V/T = 2.0099 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 0.000011780 0.000022711 0.000052087 2 1 -0.000008011 0.000003136 -0.000008161 3 1 0.000001897 -0.000012360 0.000001286 4 1 0.000003732 -0.000000384 -0.000018368 5 6 -0.000040357 0.000003301 -0.000005666 6 1 0.000004035 -0.000003272 0.000000246 7 1 0.000009777 0.000000856 0.000006584 8 1 0.000014195 0.000004921 -0.000008020 9 6 0.000026996 -0.000052079 -0.000014548 10 1 0.000009673 0.000009034 0.000003359 11 1 -0.000009471 0.000006298 -0.000001531 12 1 0.000001752 0.000019853 -0.000011200 13 7 0.000019111 0.000037122 -0.000035146 14 6 -0.000008762 -0.000034798 0.000031457 15 1 -0.000003438 0.000002287 0.000000761 16 1 0.000003213 -0.000002140 0.000003700 17 6 -0.000040771 0.000023765 0.000007817 18 7 0.000004650 -0.000028250 -0.000004655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052087 RMS 0.000018793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000062455 RMS 0.000012029 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.51D-07 DEPred=-6.26D-07 R= 8.80D-01 Trust test= 8.80D-01 RLast= 1.31D-02 DXMaxT set to 3.01D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00231 0.00404 0.04651 Eigenvalues --- 0.04784 0.04828 0.04967 0.05296 0.05680 Eigenvalues --- 0.05792 0.05803 0.05816 0.05868 0.05896 Eigenvalues --- 0.05903 0.06242 0.13651 0.14334 0.14770 Eigenvalues --- 0.15857 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.16046 0.16250 Eigenvalues --- 0.22756 0.27533 0.29138 0.29503 0.30078 Eigenvalues --- 0.34250 0.34317 0.34637 0.34673 0.34674 Eigenvalues --- 0.34683 0.34728 0.34744 0.34746 0.34793 Eigenvalues --- 0.35063 0.37926 1.25215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.27738439D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.65149 0.22107 0.12126 0.00619 Iteration 1 RMS(Cart)= 0.00097700 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06070 -0.00001 -0.00006 0.00005 -0.00001 2.06069 R2 2.05926 -0.00001 -0.00007 0.00005 -0.00001 2.05925 R3 2.05937 -0.00002 -0.00006 0.00003 -0.00002 2.05935 R4 2.86078 0.00003 -0.00004 0.00013 0.00009 2.86087 R5 2.05915 0.00000 -0.00006 0.00007 0.00001 2.05915 R6 2.06070 -0.00001 -0.00006 0.00005 -0.00001 2.06069 R7 2.05936 -0.00002 -0.00006 0.00003 -0.00002 2.05933 R8 2.86065 0.00001 -0.00005 0.00011 0.00006 2.86071 R9 2.06057 -0.00001 -0.00006 0.00006 -0.00001 2.06056 R10 2.06049 -0.00001 -0.00007 0.00005 -0.00001 2.06048 R11 2.05934 -0.00002 -0.00006 0.00003 -0.00003 2.05931 R12 2.85642 0.00003 -0.00006 0.00016 0.00010 2.85651 R13 2.88478 -0.00006 0.00016 -0.00038 -0.00022 2.88456 R14 2.06655 0.00000 -0.00005 0.00006 0.00001 2.06655 R15 2.06652 0.00000 -0.00005 0.00006 0.00000 2.06653 R16 2.75877 0.00000 -0.00003 0.00002 -0.00001 2.75876 R17 2.19137 -0.00003 -0.00007 0.00007 0.00000 2.19137 A1 1.92483 0.00000 0.00004 -0.00001 0.00003 1.92486 A2 1.92147 0.00001 -0.00001 0.00007 0.00006 1.92154 A3 1.90015 -0.00001 0.00000 -0.00007 -0.00007 1.90008 A4 1.92401 0.00001 -0.00001 0.00007 0.00006 1.92407 A5 1.90300 0.00001 0.00003 -0.00003 0.00000 1.90300 A6 1.88976 -0.00001 -0.00006 -0.00003 -0.00009 1.88967 A7 1.92527 0.00001 0.00003 0.00000 0.00004 1.92531 A8 1.92419 0.00001 0.00000 0.00005 0.00005 1.92424 A9 1.90242 -0.00001 0.00000 -0.00004 -0.00005 1.90237 A10 1.92166 0.00001 0.00000 0.00007 0.00007 1.92174 A11 1.89976 -0.00001 0.00001 -0.00007 -0.00005 1.89971 A12 1.88990 -0.00001 -0.00005 -0.00002 -0.00007 1.88983 A13 1.92569 0.00000 -0.00003 0.00007 0.00004 1.92573 A14 1.91851 0.00001 -0.00002 0.00010 0.00007 1.91858 A15 1.90368 0.00000 0.00005 -0.00007 -0.00003 1.90365 A16 1.91905 0.00001 -0.00002 0.00010 0.00007 1.91912 A17 1.90317 0.00000 0.00004 -0.00006 -0.00003 1.90314 A18 1.89330 -0.00002 -0.00001 -0.00013 -0.00014 1.89316 A19 1.91346 0.00000 0.00001 0.00000 0.00002 1.91348 A20 1.91098 0.00000 0.00006 -0.00001 0.00004 1.91103 A21 1.92204 0.00002 0.00004 0.00000 0.00004 1.92208 A22 1.91128 0.00001 0.00008 -0.00002 0.00006 1.91135 A23 1.92138 -0.00001 -0.00003 -0.00010 -0.00013 1.92125 A24 1.88444 -0.00001 -0.00016 0.00012 -0.00003 1.88440 A25 1.88117 0.00000 -0.00007 0.00008 0.00001 1.88118 A26 1.88080 0.00000 -0.00009 0.00003 -0.00006 1.88074 A27 1.94981 -0.00002 -0.00009 0.00000 -0.00009 1.94972 A28 1.89768 0.00000 -0.00003 0.00008 0.00005 1.89773 A29 1.92640 0.00001 0.00017 -0.00005 0.00011 1.92651 A30 1.92630 0.00000 0.00011 -0.00012 -0.00002 1.92628 A31 3.12389 0.00001 0.00000 0.00020 0.00020 3.12409 A32 3.15149 0.00000 0.00002 -0.00008 -0.00006 3.15142 D1 3.13150 0.00001 0.00022 -0.00002 0.00020 3.13170 D2 1.03435 0.00000 0.00008 0.00001 0.00008 1.03443 D3 -1.03512 0.00000 0.00021 -0.00014 0.00007 -1.03504 D4 -1.05095 0.00001 0.00029 -0.00010 0.00019 -1.05076 D5 3.13509 0.00000 0.00015 -0.00007 0.00008 3.13517 D6 1.06562 0.00000 0.00028 -0.00021 0.00007 1.06569 D7 1.04263 0.00001 0.00026 -0.00005 0.00021 1.04284 D8 -1.05452 0.00000 0.00012 -0.00002 0.00010 -1.05442 D9 -3.12399 0.00000 0.00025 -0.00017 0.00009 -3.12390 D10 1.05275 0.00000 -0.00021 0.00062 0.00041 1.05316 D11 -3.13347 0.00000 -0.00008 0.00059 0.00051 -3.13296 D12 -1.06422 -0.00001 -0.00024 0.00067 0.00043 -1.06378 D13 -3.12975 0.00000 -0.00016 0.00056 0.00040 -3.12935 D14 -1.03278 0.00000 -0.00003 0.00053 0.00050 -1.03228 D15 1.03647 -0.00001 -0.00019 0.00061 0.00042 1.03689 D16 -1.04078 0.00000 -0.00017 0.00059 0.00041 -1.04037 D17 1.05618 0.00001 -0.00005 0.00056 0.00052 1.05670 D18 3.12544 -0.00001 -0.00021 0.00064 0.00044 3.12587 D19 3.14004 0.00000 0.00015 0.00022 0.00037 3.14041 D20 1.04156 0.00000 0.00005 0.00024 0.00028 1.04184 D21 -1.05048 0.00001 0.00013 0.00029 0.00042 -1.05006 D22 -1.03914 0.00000 0.00016 0.00023 0.00039 -1.03875 D23 -3.13762 0.00000 0.00006 0.00024 0.00030 -3.13732 D24 1.05353 0.00001 0.00014 0.00030 0.00044 1.05397 D25 1.05063 0.00000 0.00015 0.00023 0.00038 1.05101 D26 -1.04785 0.00000 0.00005 0.00024 0.00029 -1.04756 D27 -3.13989 0.00001 0.00013 0.00030 0.00043 -3.13946 D28 1.06598 0.00000 -0.00061 -0.00101 -0.00162 1.06436 D29 3.11120 0.00000 -0.00073 -0.00086 -0.00159 3.10961 D30 -1.05318 -0.00001 -0.00072 -0.00100 -0.00171 -1.05490 D31 -3.10537 -0.00001 -0.00059 -0.00107 -0.00166 -3.10703 D32 -1.06015 0.00000 -0.00071 -0.00092 -0.00163 -1.06178 D33 1.05865 -0.00002 -0.00069 -0.00105 -0.00175 1.05690 D34 -1.01970 0.00000 -0.00060 -0.00107 -0.00168 -1.02138 D35 1.02552 0.00000 -0.00073 -0.00092 -0.00165 1.02387 D36 -3.13887 -0.00001 -0.00071 -0.00106 -0.00177 -3.14063 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004577 0.001800 NO RMS Displacement 0.000977 0.001200 YES Predicted change in Energy=-9.424264D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407354 -2.883952 1.267684 2 1 0 4.497728 -2.884807 1.253209 3 1 0 3.030524 -1.861601 1.283836 4 1 0 3.043980 -3.433472 2.135765 5 6 0 1.387021 -3.598264 0.030051 6 1 0 1.018153 -2.573101 0.048206 7 1 0 1.036429 -4.110888 -0.866290 8 1 0 1.057985 -4.133351 0.920544 9 6 0 3.425041 -4.994513 -0.016598 10 1 0 3.055210 -5.487553 -0.916107 11 1 0 4.515136 -4.970559 -0.018571 12 1 0 3.066121 -5.518957 0.868654 13 7 0 2.900670 -3.577273 0.020892 14 6 0 3.407239 -2.854650 -1.224594 15 1 0 4.500079 -2.892440 -1.211387 16 1 0 3.047371 -3.404436 -2.098722 17 6 0 2.946916 -1.470003 -1.270316 18 7 0 2.570142 -0.373416 -1.286553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090470 0.000000 3 H 1.089708 1.789015 0.000000 4 H 1.089760 1.786986 1.787943 0.000000 5 C 2.474617 3.417841 2.699830 2.684530 0.000000 6 H 2.700378 3.695489 2.466304 3.033499 1.089657 7 H 3.417675 4.239828 3.695774 3.674436 1.090469 8 H 2.683475 3.674419 3.030469 2.431207 1.089752 9 C 2.470660 2.685876 3.414954 2.686024 2.470873 10 H 3.416385 3.682537 4.241213 3.678763 2.692115 11 H 2.689900 2.442968 3.683199 3.027887 3.416235 12 H 2.686804 3.022603 3.681018 2.440350 2.685460 13 N 1.513907 2.132770 2.134343 2.124595 1.513823 14 C 2.492451 2.707321 2.724020 3.429141 2.491662 15 H 2.709227 2.464609 3.073818 3.690036 3.424980 16 H 3.425373 3.689037 3.717838 4.234588 2.706659 17 C 2.941547 3.282509 2.585349 3.932686 2.941721 18 N 3.678021 4.058702 3.005586 4.615271 3.678705 6 7 8 9 10 6 H 0.000000 7 H 1.789252 0.000000 8 H 1.787999 1.787105 0.000000 9 C 3.414754 2.684816 2.687524 0.000000 10 H 3.684227 2.444006 3.032500 1.090404 0.000000 11 H 4.240419 3.682263 3.678959 1.090359 1.790038 12 H 3.680404 3.018665 2.440329 1.089741 1.785071 13 N 2.133771 2.132423 2.124637 1.511602 2.133312 14 C 2.721584 2.706890 3.428657 2.457354 2.674186 15 H 3.716498 3.687896 4.234737 2.646118 2.984870 16 H 3.068899 2.462082 3.688487 2.646926 2.395415 17 C 2.583689 3.284428 3.932092 3.771284 4.034588 18 N 3.004807 4.061723 4.614651 4.868077 5.150429 11 12 13 14 15 11 H 0.000000 12 H 1.785372 0.000000 13 N 2.132909 2.125138 0.000000 14 C 2.675631 3.405376 1.526444 0.000000 15 H 2.396167 3.644365 2.132045 1.093573 0.000000 16 H 2.988997 3.643744 2.131703 1.093558 1.777601 17 C 4.034857 4.580767 2.471830 1.459874 2.106921 18 N 5.150194 5.600670 3.476113 2.619368 3.174238 16 17 18 16 H 0.000000 17 C 2.106746 0.000000 18 N 3.174028 1.159623 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4768568 1.7565871 1.7397496 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. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9110867081 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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=85286199. SCF Done: E(RB3LYP) = -306.393768251 A.U. after 7 cycles Convg = 0.3724D-08 -V/T = 2.0099 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 0.000003053 0.000001748 0.000013557 2 1 -0.000007290 0.000003386 -0.000000916 3 1 -0.000002528 -0.000005950 0.000000165 4 1 0.000004902 0.000004768 -0.000005660 5 6 -0.000019378 -0.000012201 0.000011523 6 1 0.000000819 -0.000015097 0.000004685 7 1 0.000002602 0.000001018 0.000005255 8 1 0.000003599 -0.000002477 -0.000006892 9 6 0.000006504 -0.000013010 0.000005113 10 1 0.000007635 0.000004698 0.000007564 11 1 -0.000004496 0.000003717 -0.000003136 12 1 0.000008651 0.000002585 -0.000006200 13 7 0.000003036 0.000020538 -0.000022667 14 6 -0.000004082 -0.000026299 0.000019348 15 1 -0.000005818 0.000005990 -0.000011249 16 1 0.000005307 0.000009350 -0.000003304 17 6 -0.000004970 0.000046315 -0.000009597 18 7 0.000002453 -0.000029079 0.000002410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046315 RMS 0.000011707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030339 RMS 0.000006887 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.89D-08 DEPred=-9.42D-08 R= 5.19D-01 Trust test= 5.19D-01 RLast= 5.36D-03 DXMaxT set to 3.01D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00277 0.00520 0.04668 Eigenvalues --- 0.04775 0.04830 0.05005 0.05421 0.05770 Eigenvalues --- 0.05801 0.05807 0.05824 0.05869 0.05897 Eigenvalues --- 0.05926 0.06268 0.13701 0.14372 0.14941 Eigenvalues --- 0.15196 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16014 0.16081 0.16243 Eigenvalues --- 0.21472 0.27818 0.29255 0.29546 0.30635 Eigenvalues --- 0.34227 0.34317 0.34603 0.34674 0.34678 Eigenvalues --- 0.34683 0.34728 0.34744 0.34746 0.34776 Eigenvalues --- 0.34817 0.38312 1.25805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.37085768D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.67501 0.28047 0.03701 0.00650 0.00102 Iteration 1 RMS(Cart)= 0.00035268 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06069 -0.00001 0.00000 -0.00001 -0.00002 2.06067 R2 2.05925 -0.00001 0.00000 -0.00001 -0.00001 2.05923 R3 2.05935 -0.00001 0.00000 -0.00003 -0.00002 2.05933 R4 2.86087 0.00001 -0.00003 0.00006 0.00003 2.86090 R5 2.05915 -0.00001 -0.00001 -0.00001 -0.00002 2.05913 R6 2.06069 -0.00001 0.00000 -0.00001 -0.00002 2.06067 R7 2.05933 -0.00001 0.00000 -0.00002 -0.00002 2.05931 R8 2.86071 0.00001 -0.00002 0.00006 0.00004 2.86075 R9 2.06056 -0.00001 0.00000 -0.00002 -0.00002 2.06054 R10 2.06048 -0.00001 0.00000 -0.00002 -0.00002 2.06046 R11 2.05931 -0.00001 0.00001 -0.00003 -0.00002 2.05929 R12 2.85651 0.00001 -0.00004 0.00007 0.00003 2.85654 R13 2.88456 0.00001 0.00010 -0.00013 -0.00003 2.88453 R14 2.06655 0.00000 -0.00001 0.00000 -0.00001 2.06655 R15 2.06653 0.00000 -0.00001 0.00000 -0.00001 2.06652 R16 2.75876 0.00001 0.00000 0.00002 0.00003 2.75879 R17 2.19137 -0.00003 -0.00001 -0.00001 -0.00002 2.19135 A1 1.92486 0.00000 -0.00001 0.00001 0.00000 1.92486 A2 1.92154 0.00000 -0.00002 0.00003 0.00000 1.92154 A3 1.90008 0.00000 0.00002 -0.00002 0.00000 1.90008 A4 1.92407 0.00000 -0.00002 0.00002 0.00000 1.92407 A5 1.90300 0.00000 0.00000 -0.00001 0.00000 1.90300 A6 1.88967 0.00000 0.00003 -0.00003 0.00000 1.88967 A7 1.92531 0.00000 -0.00001 0.00001 0.00000 1.92531 A8 1.92424 0.00000 -0.00002 0.00001 0.00000 1.92424 A9 1.90237 0.00000 0.00001 -0.00001 0.00001 1.90238 A10 1.92174 0.00000 -0.00002 0.00003 0.00000 1.92174 A11 1.89971 0.00000 0.00002 -0.00002 0.00000 1.89971 A12 1.88983 0.00000 0.00002 -0.00003 0.00000 1.88983 A13 1.92573 0.00000 -0.00002 0.00001 -0.00001 1.92572 A14 1.91858 0.00000 -0.00003 0.00003 0.00001 1.91859 A15 1.90365 0.00000 0.00001 -0.00001 0.00000 1.90365 A16 1.91912 0.00000 -0.00003 0.00003 0.00001 1.91913 A17 1.90314 0.00000 0.00001 -0.00001 0.00000 1.90314 A18 1.89316 0.00000 0.00005 -0.00006 -0.00001 1.89316 A19 1.91348 0.00000 -0.00001 0.00000 -0.00001 1.91347 A20 1.91103 0.00000 -0.00002 -0.00001 -0.00003 1.91100 A21 1.92208 0.00000 0.00000 0.00002 0.00002 1.92210 A22 1.91135 -0.00001 -0.00002 -0.00001 -0.00003 1.91132 A23 1.92125 0.00001 0.00004 0.00003 0.00007 1.92132 A24 1.88440 0.00000 0.00000 -0.00003 -0.00003 1.88437 A25 1.88118 0.00001 -0.00001 0.00003 0.00003 1.88121 A26 1.88074 0.00001 0.00001 0.00004 0.00005 1.88079 A27 1.94972 0.00002 0.00004 0.00002 0.00006 1.94978 A28 1.89773 -0.00001 -0.00002 -0.00004 -0.00006 1.89767 A29 1.92651 -0.00002 -0.00003 -0.00003 -0.00006 1.92645 A30 1.92628 -0.00001 0.00000 -0.00002 -0.00002 1.92626 A31 3.12409 0.00000 -0.00008 0.00010 0.00002 3.12411 A32 3.15142 0.00000 0.00003 -0.00004 -0.00001 3.15141 D1 3.13170 -0.00001 0.00000 0.00014 0.00014 3.13184 D2 1.03443 0.00000 0.00004 0.00016 0.00020 1.03463 D3 -1.03504 0.00001 0.00005 0.00019 0.00024 -1.03480 D4 -1.05076 -0.00001 0.00001 0.00014 0.00014 -1.05061 D5 3.13517 0.00000 0.00005 0.00015 0.00020 3.13537 D6 1.06569 0.00001 0.00006 0.00018 0.00024 1.06593 D7 1.04284 -0.00001 0.00000 0.00014 0.00014 1.04298 D8 -1.05442 0.00000 0.00004 0.00016 0.00020 -1.05423 D9 -3.12390 0.00001 0.00005 0.00019 0.00024 -3.12366 D10 1.05316 0.00000 -0.00019 -0.00023 -0.00041 1.05275 D11 -3.13296 0.00000 -0.00022 -0.00025 -0.00047 -3.13343 D12 -1.06378 0.00000 -0.00021 -0.00027 -0.00048 -1.06426 D13 -3.12935 0.00000 -0.00018 -0.00023 -0.00041 -3.12975 D14 -1.03228 0.00000 -0.00022 -0.00025 -0.00046 -1.03274 D15 1.03689 0.00000 -0.00020 -0.00027 -0.00047 1.03642 D16 -1.04037 0.00000 -0.00018 -0.00023 -0.00041 -1.04078 D17 1.05670 0.00000 -0.00022 -0.00024 -0.00046 1.05623 D18 3.12587 0.00000 -0.00021 -0.00027 -0.00047 3.12540 D19 3.14041 0.00000 -0.00010 0.00003 -0.00007 3.14034 D20 1.04184 0.00000 -0.00007 0.00004 -0.00003 1.04182 D21 -1.05006 0.00000 -0.00011 0.00003 -0.00008 -1.05014 D22 -1.03875 0.00000 -0.00010 0.00002 -0.00008 -1.03883 D23 -3.13732 0.00000 -0.00007 0.00004 -0.00004 -3.13735 D24 1.05397 0.00000 -0.00011 0.00002 -0.00009 1.05388 D25 1.05101 0.00000 -0.00010 0.00002 -0.00008 1.05093 D26 -1.04756 0.00000 -0.00007 0.00004 -0.00003 -1.04759 D27 -3.13946 0.00000 -0.00011 0.00002 -0.00009 -3.13955 D28 1.06436 0.00000 0.00042 0.00009 0.00050 1.06486 D29 3.10961 0.00000 0.00040 0.00008 0.00048 3.11009 D30 -1.05490 0.00001 0.00043 0.00009 0.00052 -1.05438 D31 -3.10703 0.00000 0.00044 0.00011 0.00055 -3.10647 D32 -1.06178 0.00000 0.00042 0.00010 0.00052 -1.06125 D33 1.05690 0.00001 0.00046 0.00011 0.00057 1.05747 D34 -1.02138 0.00000 0.00044 0.00010 0.00054 -1.02083 D35 1.02387 0.00000 0.00042 0.00010 0.00052 1.02439 D36 -3.14063 0.00001 0.00046 0.00010 0.00056 -3.14007 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001664 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-1.729211D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0898 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5138 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,13) 1.5116 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5264 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0936 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0936 -DE/DX = 0.0 ! ! R16 R(14,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2862 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.096 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.8666 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2412 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.034 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.2701 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.3119 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.2508 -DE/DX = 0.0 ! ! A9 A(6,5,13) 108.9979 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.1074 -DE/DX = 0.0 ! ! A11 A(7,5,13) 108.8453 -DE/DX = 0.0 ! ! A12 A(8,5,13) 108.2796 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.3362 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.9268 -DE/DX = 0.0 ! ! A15 A(10,9,13) 109.071 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.9576 -DE/DX = 0.0 ! ! A17 A(11,9,13) 109.042 -DE/DX = 0.0 ! ! A18 A(12,9,13) 108.4701 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.6343 -DE/DX = 0.0 ! ! A20 A(1,13,9) 109.4937 -DE/DX = 0.0 ! ! A21 A(1,13,14) 110.127 -DE/DX = 0.0 ! ! A22 A(5,13,9) 109.5122 -DE/DX = 0.0 ! ! A23 A(5,13,14) 110.0796 -DE/DX = 0.0 ! ! A24 A(9,13,14) 107.9684 -DE/DX = 0.0 ! ! A25 A(13,14,15) 107.7838 -DE/DX = 0.0 ! ! A26 A(13,14,16) 107.7583 -DE/DX = 0.0 ! ! A27 A(13,14,17) 111.7107 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.7319 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.3809 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.3678 -DE/DX = 0.0 ! ! A31 L(14,17,18,3,-1) 178.9973 -DE/DX = 0.0 ! ! A32 L(14,17,18,3,-2) 180.5633 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 179.433 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 59.2687 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -59.3036 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -60.2038 -DE/DX = 0.0 ! ! D5 D(3,1,13,9) 179.6319 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 61.0595 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) 59.7504 -DE/DX = 0.0 ! ! D8 D(4,1,13,9) -60.4139 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) -178.9862 -DE/DX = 0.0 ! ! D10 D(6,5,13,1) 60.3416 -DE/DX = 0.0 ! ! D11 D(6,5,13,9) -179.5054 -DE/DX = 0.0 ! ! D12 D(6,5,13,14) -60.9503 -DE/DX = 0.0 ! ! D13 D(7,5,13,1) -179.2984 -DE/DX = 0.0 ! ! D14 D(7,5,13,9) -59.1454 -DE/DX = 0.0 ! ! D15 D(7,5,13,14) 59.4096 -DE/DX = 0.0 ! ! D16 D(8,5,13,1) -59.6088 -DE/DX = 0.0 ! ! D17 D(8,5,13,9) 60.5442 -DE/DX = 0.0 ! ! D18 D(8,5,13,14) 179.0992 -DE/DX = 0.0 ! ! D19 D(10,9,13,1) 179.9322 -DE/DX = 0.0 ! ! D20 D(10,9,13,5) 59.6933 -DE/DX = 0.0 ! ! D21 D(10,9,13,14) -60.164 -DE/DX = 0.0 ! ! D22 D(11,9,13,1) -59.516 -DE/DX = 0.0 ! ! D23 D(11,9,13,5) -179.7549 -DE/DX = 0.0 ! ! D24 D(11,9,13,14) 60.3878 -DE/DX = 0.0 ! ! D25 D(12,9,13,1) 60.2183 -DE/DX = 0.0 ! ! D26 D(12,9,13,5) -60.0206 -DE/DX = 0.0 ! ! D27 D(12,9,13,14) -179.8779 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) 60.9833 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) 178.1676 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) -60.4412 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -178.0196 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) -60.8353 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) 60.556 -DE/DX = 0.0 ! ! D34 D(9,13,14,15) -58.5207 -DE/DX = 0.0 ! ! D35 D(9,13,14,16) 58.6636 -DE/DX = 0.0 ! ! D36 D(9,13,14,17) -179.9451 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407354 -2.883952 1.267684 2 1 0 4.497728 -2.884807 1.253209 3 1 0 3.030524 -1.861601 1.283836 4 1 0 3.043980 -3.433472 2.135765 5 6 0 1.387021 -3.598264 0.030051 6 1 0 1.018153 -2.573101 0.048206 7 1 0 1.036429 -4.110888 -0.866290 8 1 0 1.057985 -4.133351 0.920544 9 6 0 3.425041 -4.994513 -0.016598 10 1 0 3.055210 -5.487553 -0.916107 11 1 0 4.515136 -4.970559 -0.018571 12 1 0 3.066121 -5.518957 0.868654 13 7 0 2.900670 -3.577273 0.020892 14 6 0 3.407239 -2.854650 -1.224594 15 1 0 4.500079 -2.892440 -1.211387 16 1 0 3.047371 -3.404436 -2.098722 17 6 0 2.946916 -1.470003 -1.270316 18 7 0 2.570142 -0.373416 -1.286553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090470 0.000000 3 H 1.089708 1.789015 0.000000 4 H 1.089760 1.786986 1.787943 0.000000 5 C 2.474617 3.417841 2.699830 2.684530 0.000000 6 H 2.700378 3.695489 2.466304 3.033499 1.089657 7 H 3.417675 4.239828 3.695774 3.674436 1.090469 8 H 2.683475 3.674419 3.030469 2.431207 1.089752 9 C 2.470660 2.685876 3.414954 2.686024 2.470873 10 H 3.416385 3.682537 4.241213 3.678763 2.692115 11 H 2.689900 2.442968 3.683199 3.027887 3.416235 12 H 2.686804 3.022603 3.681018 2.440350 2.685460 13 N 1.513907 2.132770 2.134343 2.124595 1.513823 14 C 2.492451 2.707321 2.724020 3.429141 2.491662 15 H 2.709227 2.464609 3.073818 3.690036 3.424980 16 H 3.425373 3.689037 3.717838 4.234588 2.706659 17 C 2.941547 3.282509 2.585349 3.932686 2.941721 18 N 3.678021 4.058702 3.005586 4.615271 3.678705 6 7 8 9 10 6 H 0.000000 7 H 1.789252 0.000000 8 H 1.787999 1.787105 0.000000 9 C 3.414754 2.684816 2.687524 0.000000 10 H 3.684227 2.444006 3.032500 1.090404 0.000000 11 H 4.240419 3.682263 3.678959 1.090359 1.790038 12 H 3.680404 3.018665 2.440329 1.089741 1.785071 13 N 2.133771 2.132423 2.124637 1.511602 2.133312 14 C 2.721584 2.706890 3.428657 2.457354 2.674186 15 H 3.716498 3.687896 4.234737 2.646118 2.984870 16 H 3.068899 2.462082 3.688487 2.646926 2.395415 17 C 2.583689 3.284428 3.932092 3.771284 4.034588 18 N 3.004807 4.061723 4.614651 4.868077 5.150429 11 12 13 14 15 11 H 0.000000 12 H 1.785372 0.000000 13 N 2.132909 2.125138 0.000000 14 C 2.675631 3.405376 1.526444 0.000000 15 H 2.396167 3.644365 2.132045 1.093573 0.000000 16 H 2.988997 3.643744 2.131703 1.093558 1.777601 17 C 4.034857 4.580767 2.471830 1.459874 2.106921 18 N 5.150194 5.600670 3.476113 2.619368 3.174238 16 17 18 16 H 0.000000 17 C 2.106746 0.000000 18 N 3.174028 1.159623 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4768568 1.7565871 1.7397496 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66833 -14.51517 -10.47141 -10.42988 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40309 -1.21470 -1.07877 -0.97240 Alpha occ. eigenvalues -- -0.94006 -0.93737 -0.83531 -0.74400 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66920 -0.65224 -0.61723 -0.60854 Alpha occ. eigenvalues -- -0.60035 -0.59333 -0.59176 -0.59113 -0.52556 Alpha occ. eigenvalues -- -0.50893 -0.50048 Alpha virt. eigenvalues -- -0.18185 -0.14120 -0.12382 -0.08296 -0.07806 Alpha virt. eigenvalues -- -0.07107 -0.06117 -0.04150 -0.03694 -0.03556 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01675 0.00414 0.01287 Alpha virt. eigenvalues -- 0.02380 0.03359 0.03897 0.17187 0.27898 Alpha virt. eigenvalues -- 0.27957 0.28842 0.29388 0.34991 0.36061 Alpha virt. eigenvalues -- 0.39366 0.41892 0.44261 0.47143 0.49041 Alpha virt. eigenvalues -- 0.51998 0.52645 0.54753 0.57851 0.58815 Alpha virt. eigenvalues -- 0.60938 0.61922 0.63651 0.64201 0.66894 Alpha virt. eigenvalues -- 0.68191 0.68246 0.69548 0.71480 0.72655 Alpha virt. eigenvalues -- 0.73279 0.74515 0.77624 0.77826 0.80149 Alpha virt. eigenvalues -- 0.81858 0.82382 0.99766 1.02745 1.09798 Alpha virt. eigenvalues -- 1.24666 1.25276 1.26098 1.26325 1.29062 Alpha virt. eigenvalues -- 1.30690 1.34488 1.37111 1.45173 1.52357 Alpha virt. eigenvalues -- 1.55025 1.60004 1.60938 1.61385 1.63383 Alpha virt. eigenvalues -- 1.65755 1.66715 1.68700 1.68961 1.76402 Alpha virt. eigenvalues -- 1.77185 1.81549 1.82006 1.82646 1.83825 Alpha virt. eigenvalues -- 1.86010 1.86804 1.89064 1.89088 1.90519 Alpha virt. eigenvalues -- 1.90874 1.92017 1.94648 1.97165 2.07530 Alpha virt. eigenvalues -- 2.10268 2.11239 2.16832 2.20418 2.21361 Alpha virt. eigenvalues -- 2.31448 2.38784 2.40795 2.43284 2.43649 Alpha virt. eigenvalues -- 2.45528 2.46546 2.47901 2.49427 2.53346 Alpha virt. eigenvalues -- 2.61611 2.65557 2.67035 2.67442 2.71164 Alpha virt. eigenvalues -- 2.71234 2.73165 2.76825 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03126 3.03354 3.14994 3.19414 Alpha virt. eigenvalues -- 3.20221 3.21969 3.22346 3.23269 3.29889 Alpha virt. eigenvalues -- 3.31083 3.90478 3.97323 4.09730 4.30697 Alpha virt. eigenvalues -- 4.32283 4.33552 4.54450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953255 0.388592 0.387877 0.389937 -0.044264 -0.002693 2 H 0.388592 0.497699 -0.021634 -0.022778 0.003663 0.000029 3 H 0.387877 -0.021634 0.469174 -0.020530 -0.002679 0.002664 4 H 0.389937 -0.022778 -0.020530 0.490847 -0.003300 -0.000363 5 C -0.044264 0.003663 -0.002679 -0.003300 4.953318 0.387880 6 H -0.002693 0.000029 0.002664 -0.000363 0.387880 0.469198 7 H 0.003665 -0.000188 0.000029 0.000030 0.388596 -0.021625 8 H -0.003284 0.000031 -0.000366 0.003282 0.389960 -0.020516 9 C -0.043506 -0.002736 0.003515 -0.002933 -0.043466 0.003517 10 H 0.003738 0.000011 -0.000174 0.000032 -0.002935 0.000025 11 H -0.002929 0.003112 0.000026 -0.000408 0.003739 -0.000174 12 H -0.003018 -0.000376 -0.000007 0.002963 -0.003003 -0.000006 13 N 0.229816 -0.029734 -0.027980 -0.028161 0.229781 -0.028025 14 C -0.042317 -0.001292 -0.006120 0.003877 -0.042392 -0.006143 15 H -0.002911 0.003109 -0.000254 -0.000047 0.003578 0.000104 16 H 0.003577 0.000015 0.000103 -0.000144 -0.002919 -0.000260 17 C -0.005708 -0.001207 0.009675 0.000177 -0.005758 0.009722 18 N -0.001584 -0.000019 0.002227 0.000025 -0.001590 0.002235 7 8 9 10 11 12 1 C 0.003665 -0.003284 -0.043506 0.003738 -0.002929 -0.003018 2 H -0.000188 0.000031 -0.002736 0.000011 0.003112 -0.000376 3 H 0.000029 -0.000366 0.003515 -0.000174 0.000026 -0.000007 4 H 0.000030 0.003282 -0.002933 0.000032 -0.000408 0.002963 5 C 0.388596 0.389960 -0.043466 -0.002935 0.003739 -0.003003 6 H -0.021625 -0.020516 0.003517 0.000025 -0.000174 -0.000006 7 H 0.497759 -0.022770 -0.002720 0.003104 0.000012 -0.000382 8 H -0.022770 0.490770 -0.002947 -0.000402 0.000031 0.002966 9 C -0.002720 -0.002947 4.926334 0.389346 0.389374 0.391922 10 H 0.003104 -0.000402 0.389346 0.495975 -0.023085 -0.022260 11 H 0.000012 0.000031 0.389374 -0.023085 0.495953 -0.022229 12 H -0.000382 0.002966 0.391922 -0.022260 -0.022229 0.488227 13 N -0.029768 -0.028161 0.234960 -0.028737 -0.028763 -0.028032 14 C -0.001313 0.003880 -0.045861 -0.003090 -0.003107 0.003613 15 H 0.000015 -0.000145 -0.002235 -0.000474 0.003454 -0.000017 16 H 0.003126 -0.000046 -0.002256 0.003458 -0.000468 -0.000018 17 C -0.001199 0.000175 0.004183 0.000129 0.000123 -0.000215 18 N -0.000019 0.000025 -0.000043 0.000001 0.000001 0.000000 13 14 15 16 17 18 1 C 0.229816 -0.042317 -0.002911 0.003577 -0.005708 -0.001584 2 H -0.029734 -0.001292 0.003109 0.000015 -0.001207 -0.000019 3 H -0.027980 -0.006120 -0.000254 0.000103 0.009675 0.002227 4 H -0.028161 0.003877 -0.000047 -0.000144 0.000177 0.000025 5 C 0.229781 -0.042392 0.003578 -0.002919 -0.005758 -0.001590 6 H -0.028025 -0.006143 0.000104 -0.000260 0.009722 0.002235 7 H -0.029768 -0.001313 0.000015 0.003126 -0.001199 -0.000019 8 H -0.028161 0.003880 -0.000145 -0.000046 0.000175 0.000025 9 C 0.234960 -0.045861 -0.002235 -0.002256 0.004183 -0.000043 10 H -0.028737 -0.003090 -0.000474 0.003458 0.000129 0.000001 11 H -0.028763 -0.003107 0.003454 -0.000468 0.000123 0.000001 12 H -0.028032 0.003613 -0.000017 -0.000018 -0.000215 0.000000 13 N 6.853294 0.221240 -0.031011 -0.031032 -0.037552 -0.001096 14 C 0.221240 5.056433 0.386232 0.386247 0.258830 -0.080155 15 H -0.031011 0.386232 0.471618 -0.020932 -0.029245 -0.000374 16 H -0.031032 0.386247 -0.020932 0.471675 -0.029261 -0.000375 17 C -0.037552 0.258830 -0.029245 -0.029261 4.680691 0.792283 18 N -0.001096 -0.080155 -0.000374 -0.000375 0.792283 6.682953 Mulliken atomic charges: 1 1 C -0.208242 2 H 0.183704 3 H 0.204454 4 H 0.187492 5 C -0.208208 6 H 0.204431 7 H 0.183647 8 H 0.187518 9 C -0.194448 10 H 0.185335 11 H 0.185336 12 H 0.189873 13 N -0.411039 14 C -0.088561 15 H 0.219535 16 H 0.219511 17 C 0.354157 18 N -0.394494 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367408 5 C 0.367388 9 C 0.366096 13 N -0.411039 14 C 0.350484 17 C 0.354157 18 N -0.394494 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 4080.8290 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.7312 Y= -19.7605 Z= 0.2809 Tot= 24.6488 Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5002 YY= 34.3480 ZZ= -34.4650 XY= -58.2754 XZ= -0.3852 YZ= 2.1470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0391 YY= 30.8869 ZZ= -37.9260 XY= -58.2754 XZ= -0.3852 YZ= 2.1470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -159.2884 YYY= 50.1098 ZZZ= 34.6216 XYY= 104.4773 XXY= -74.9047 XXZ= 7.0185 XZZ= -96.2172 YZZ= 94.4016 YYZ= 6.2264 XYZ= 8.0076 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1457.5202 YYYY= -1299.8190 ZZZZ= -270.3003 XXXY= 340.3090 XXXZ= 70.0489 YYYX= 125.9905 YYYZ= -10.9965 ZZZX= 92.4092 ZZZY= -17.8524 XXYY= -75.5387 XXZZ= -347.2245 YYZZ= -400.7325 XXYZ= 21.4368 YYXZ= 10.6643 ZZXY= 273.8604 N-N= 3.159110867081D+02 E-N=-1.330080902627D+03 KE= 3.033941957125D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\21 -Jan-2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\CN1\\1,1 \C,3.4073544596,-2.8839520102,1.2676842017\H,4.4977278306,-2.884806827 3,1.2532094324\H,3.0305244608,-1.8616012735,1.2838361841\H,3.043979903 5,-3.4334719367,2.1357648449\C,1.3870206321,-3.5982640179,0.0300508101 \H,1.0181529737,-2.5731010895,0.0482055184\H,1.0364294276,-4.110887568 ,-0.8662897261\H,1.057985371,-4.1333513314,0.9205435704\C,3.4250411228 ,-4.9945132584,-0.0165980451\H,3.0552098996,-5.4875529996,-0.916107189 1\H,4.5151355314,-4.9705591299,-0.0185708512\H,3.0661208059,-5.5189572 591,0.868653752\N,2.9006703209,-3.5772730741,0.0208920008\C,3.40723868 95,-2.8546496472,-1.2245943502\H,4.5000792105,-2.8924399064,-1.2113867 911\H,3.0473710742,-3.4044364528,-2.098721782\C,2.9469158311,-1.470003 3145,-1.2703158122\N,2.570142455,-0.3734159034,-1.2865527678\\Version= EM64L-G09RevC.01\HF=-306.3937683\RMSD=3.724e-09\RMSF=1.171e-05\Dipole= 0.380562,-2.1486862,0.6170658\Quadrupole=5.2334083,22.9636796,-28.1970 879,-43.3263179,-0.2863931,1.5962257\PG=C01 [X(C5H11N2)]\\@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 9 minutes 10.8 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 15:32:04 2013.