Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86417/Gau-20034.inp" -scrdir="/home/scan-user-1/run/86417/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20038. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6343568.cx1b/rwf -------------------------------------------------------------------- # opt=vtight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine -------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ [N(CH3)3(CH2CN)]+ optimisation ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.20687 0.10884 1.26911 H 0.88364 0.10836 1.26256 H -0.59014 1.13047 1.25532 H -0.58579 -0.42873 2.13901 C -0.20646 -2.06366 0.01546 H -0.58611 -2.54825 0.91568 H -0.58852 -2.56345 -0.87617 H 0.88401 -2.05723 0.01398 C -2.23325 -0.5936 -0.02256 H -2.56884 0.4447 -0.02464 H -2.56943 -1.11012 -0.92302 H -2.59811 -1.10768 0.86733 C -0.18178 0.11472 -1.24867 H -0.58326 -0.41382 -2.11874 H -0.58153 1.13317 -1.22374 C 1.26944 0.12873 -1.27476 N 2.43222 0.13912 -1.2943 N -0.70289 -0.61306 0.01082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 estimate D2E/DX2 ! ! R2 R(1,3) 1.0912 estimate D2E/DX2 ! ! R3 R(1,4) 1.0905 estimate D2E/DX2 ! ! R4 R(1,18) 1.5331 estimate D2E/DX2 ! ! R5 R(5,6) 1.0906 estimate D2E/DX2 ! ! R6 R(5,7) 1.0912 estimate D2E/DX2 ! ! R7 R(5,8) 1.0905 estimate D2E/DX2 ! ! R8 R(5,18) 1.5332 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(9,18) 1.5308 estimate D2E/DX2 ! ! R13 R(13,14) 1.0943 estimate D2E/DX2 ! ! R14 R(13,15) 1.0944 estimate D2E/DX2 ! ! R15 R(13,16) 1.4515 estimate D2E/DX2 ! ! R16 R(13,18) 1.5452 estimate D2E/DX2 ! ! R17 R(16,17) 1.163 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.5827 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.6114 estimate D2E/DX2 ! ! A3 A(2,1,18) 108.5658 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.4585 estimate D2E/DX2 ! ! A5 A(3,1,18) 108.471 estimate D2E/DX2 ! ! A6 A(4,1,18) 108.0686 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.431 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.5999 estimate D2E/DX2 ! ! A9 A(6,5,18) 108.0704 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.592 estimate D2E/DX2 ! ! A11 A(7,5,18) 108.5119 estimate D2E/DX2 ! ! A12 A(8,5,18) 108.554 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.738 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.3163 estimate D2E/DX2 ! ! A15 A(10,9,18) 108.6382 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.3136 estimate D2E/DX2 ! ! A17 A(11,9,18) 108.6611 estimate D2E/DX2 ! ! A18 A(12,9,18) 108.1004 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4862 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.9259 estimate D2E/DX2 ! ! A21 A(14,13,18) 107.2695 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.8929 estimate D2E/DX2 ! ! A23 A(15,13,18) 107.2517 estimate D2E/DX2 ! ! A24 A(16,13,18) 110.8779 estimate D2E/DX2 ! ! A25 A(1,18,5) 109.7709 estimate D2E/DX2 ! ! A26 A(1,18,9) 109.5933 estimate D2E/DX2 ! ! A27 A(1,18,13) 109.7612 estimate D2E/DX2 ! ! A28 A(5,18,9) 109.6199 estimate D2E/DX2 ! ! A29 A(5,18,13) 109.8096 estimate D2E/DX2 ! ! A30 A(9,18,13) 108.2634 estimate D2E/DX2 ! ! A31 L(13,16,17,2,-1) 179.9325 estimate D2E/DX2 ! ! A32 L(13,16,17,2,-2) 179.9588 estimate D2E/DX2 ! ! D1 D(2,1,18,5) 61.0444 estimate D2E/DX2 ! ! D2 D(2,1,18,9) -178.512 estimate D2E/DX2 ! ! D3 D(2,1,18,13) -59.7389 estimate D2E/DX2 ! ! D4 D(3,1,18,5) -178.7439 estimate D2E/DX2 ! ! D5 D(3,1,18,9) -58.3004 estimate D2E/DX2 ! ! D6 D(3,1,18,13) 60.4727 estimate D2E/DX2 ! ! D7 D(4,1,18,5) -58.9683 estimate D2E/DX2 ! ! D8 D(4,1,18,9) 61.4753 estimate D2E/DX2 ! ! D9 D(4,1,18,13) -179.7516 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 59.0166 estimate D2E/DX2 ! ! D11 D(6,5,18,9) -61.4108 estimate D2E/DX2 ! ! D12 D(6,5,18,13) 179.7707 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 178.7836 estimate D2E/DX2 ! ! D14 D(7,5,18,9) 58.3561 estimate D2E/DX2 ! ! D15 D(7,5,18,13) -60.4623 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -60.9767 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 178.5959 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 59.7774 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 59.42 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 179.9554 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -60.2752 estimate D2E/DX2 ! ! D22 D(11,9,18,1) 179.9732 estimate D2E/DX2 ! ! D23 D(11,9,18,5) -59.4915 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 60.2779 estimate D2E/DX2 ! ! D25 D(12,9,18,1) -60.2985 estimate D2E/DX2 ! ! D26 D(12,9,18,5) 60.2368 estimate D2E/DX2 ! ! D27 D(12,9,18,13) -179.9938 estimate D2E/DX2 ! ! D28 D(14,13,18,1) -178.2996 estimate D2E/DX2 ! ! D29 D(14,13,18,5) 60.9404 estimate D2E/DX2 ! ! D30 D(14,13,18,9) -58.7098 estimate D2E/DX2 ! ! D31 D(15,13,18,1) -60.7623 estimate D2E/DX2 ! ! D32 D(15,13,18,5) 178.4777 estimate D2E/DX2 ! ! D33 D(15,13,18,9) 58.8274 estimate D2E/DX2 ! ! D34 D(16,13,18,1) 60.4432 estimate D2E/DX2 ! ! D35 D(16,13,18,5) -60.3168 estimate D2E/DX2 ! ! D36 D(16,13,18,9) -179.9671 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 -0.206868 0.108841 1.269107 2 1 0 0.883640 0.108358 1.262556 3 1 0 -0.590142 1.130467 1.255320 4 1 0 -0.585788 -0.428726 2.139005 5 6 0 -0.206461 -2.063658 0.015455 6 1 0 -0.586105 -2.548250 0.915681 7 1 0 -0.588516 -2.563448 -0.876169 8 1 0 0.884011 -2.057227 0.013983 9 6 0 -2.233245 -0.593597 -0.022555 10 1 0 -2.568840 0.444699 -0.024637 11 1 0 -2.569430 -1.110123 -0.923017 12 1 0 -2.598114 -1.107676 0.867333 13 6 0 -0.181784 0.114718 -1.248671 14 1 0 -0.583256 -0.413822 -2.118744 15 1 0 -0.581527 1.133171 -1.223740 16 6 0 1.269436 0.128726 -1.274759 17 7 0 2.432218 0.139116 -1.294296 18 7 0 -0.702893 -0.613059 0.010818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090528 0.000000 3 H 1.091242 1.793542 0.000000 4 H 1.090542 1.793277 1.792206 0.000000 5 C 2.508265 2.731526 3.447740 2.706724 0.000000 6 H 2.707187 3.055820 3.694365 2.447224 1.090580 7 H 3.448042 3.725579 4.264769 3.694363 1.091215 8 H 2.730788 2.499739 3.724975 3.054185 1.090492 9 C 2.503600 3.443722 2.702804 2.722800 2.504072 10 H 2.713943 3.699947 2.454346 3.062142 3.445910 11 H 3.445719 4.264401 3.699051 3.711484 2.715434 12 H 2.712820 3.709117 3.031793 2.475395 2.712859 13 C 2.517910 2.727898 2.732851 3.454692 2.518719 14 H 3.448533 3.722586 3.710685 4.257776 2.723736 15 H 2.721012 3.062454 2.479076 3.707775 3.449057 16 C 2.941279 2.566558 3.295879 3.925098 2.940998 17 N 3.679229 2.989403 4.076515 4.606339 3.678354 18 N 1.533125 2.145781 2.145083 2.139363 1.533200 6 7 8 9 10 6 H 0.000000 7 H 1.791916 0.000000 8 H 1.793155 1.793590 0.000000 9 C 2.722871 2.704460 3.443956 0.000000 10 H 3.711223 3.700775 4.264189 1.091186 0.000000 11 H 3.063103 2.457309 3.701517 1.091170 1.795706 12 H 2.475030 3.032747 3.708780 1.090554 1.790624 13 C 3.455328 2.734367 2.729022 2.492702 2.702810 14 H 3.709923 2.482924 3.066297 2.673722 3.010795 15 H 4.257934 3.712930 3.722687 2.674462 2.421003 16 C 3.925208 3.295248 2.566671 3.789266 4.049075 17 N 4.606106 4.074741 2.988722 4.890883 5.168752 18 N 2.139481 2.145657 2.145669 1.530840 2.145196 11 12 13 14 15 11 H 0.000000 12 H 1.790581 0.000000 13 C 2.703172 3.436622 0.000000 14 H 2.420637 3.668480 1.094331 0.000000 15 H 3.012401 3.668870 1.094378 1.787239 0.000000 16 C 4.049119 4.590772 1.451522 2.106926 2.106556 17 N 5.168649 5.615280 2.614514 3.174671 3.174237 18 N 2.145479 2.137785 1.545162 2.142205 2.142004 16 17 18 16 C 0.000000 17 N 1.162993 0.000000 18 N 2.468407 3.478219 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): 4.3956005 1.7427533 1.7287763 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.1076009722 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.392932977 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66622 -14.51618 -10.47096 -10.43028 -10.42495 Alpha occ. eigenvalues -- -10.42494 -10.40343 -1.20176 -1.07774 -0.96952 Alpha occ. eigenvalues -- -0.93475 -0.93222 -0.83337 -0.74030 -0.71837 Alpha occ. eigenvalues -- -0.71317 -0.66629 -0.65132 -0.61617 -0.60724 Alpha occ. eigenvalues -- -0.59750 -0.59322 -0.59027 -0.59011 -0.52597 Alpha occ. eigenvalues -- -0.50805 -0.49974 Alpha virt. eigenvalues -- -0.18546 -0.14271 -0.12417 -0.08698 -0.07979 Alpha virt. eigenvalues -- -0.07372 -0.06289 -0.04290 -0.03794 -0.03759 Alpha virt. eigenvalues -- -0.02209 -0.02040 -0.01502 0.00348 0.00828 Alpha virt. eigenvalues -- 0.02326 0.03288 0.04046 0.16977 0.27735 Alpha virt. eigenvalues -- 0.27857 0.28666 0.29476 0.34625 0.35641 Alpha virt. eigenvalues -- 0.39499 0.42048 0.44156 0.46909 0.48664 Alpha virt. eigenvalues -- 0.51918 0.52734 0.54896 0.57637 0.58776 Alpha virt. eigenvalues -- 0.61017 0.61835 0.63168 0.64138 0.66991 Alpha virt. eigenvalues -- 0.67963 0.68325 0.69516 0.71580 0.72931 Alpha virt. eigenvalues -- 0.73460 0.74641 0.77619 0.77997 0.80220 Alpha virt. eigenvalues -- 0.81771 0.82397 1.00127 1.03061 1.09624 Alpha virt. eigenvalues -- 1.23725 1.24510 1.25065 1.25926 1.28592 Alpha virt. eigenvalues -- 1.30438 1.34307 1.37064 1.45036 1.52314 Alpha virt. eigenvalues -- 1.54068 1.58442 1.59243 1.60270 1.63543 Alpha virt. eigenvalues -- 1.64852 1.65523 1.67637 1.68398 1.76179 Alpha virt. eigenvalues -- 1.77205 1.81486 1.81940 1.82570 1.83696 Alpha virt. eigenvalues -- 1.85465 1.86025 1.88521 1.88841 1.90268 Alpha virt. eigenvalues -- 1.90581 1.91180 1.94083 1.97113 2.07379 Alpha virt. eigenvalues -- 2.10787 2.11765 2.17163 2.20458 2.21359 Alpha virt. eigenvalues -- 2.30813 2.38209 2.40298 2.43094 2.43147 Alpha virt. eigenvalues -- 2.44491 2.45604 2.47112 2.48803 2.52642 Alpha virt. eigenvalues -- 2.61334 2.65302 2.66554 2.66975 2.70061 Alpha virt. eigenvalues -- 2.70091 2.71640 2.75959 2.79371 2.94337 Alpha virt. eigenvalues -- 3.00008 3.03156 3.03442 3.14538 3.19457 Alpha virt. eigenvalues -- 3.20207 3.21871 3.22065 3.23046 3.28745 Alpha virt. eigenvalues -- 3.29948 3.88803 3.96176 4.09911 4.29608 Alpha virt. eigenvalues -- 4.31838 4.32993 4.54117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.948383 0.387179 0.388047 0.389389 -0.041331 -0.003023 2 H 0.387179 0.469365 -0.021796 -0.020450 -0.002395 -0.000327 3 H 0.388047 -0.021796 0.498043 -0.022753 0.003395 0.000028 4 H 0.389389 -0.020450 -0.022753 0.490297 -0.003014 0.003197 5 C -0.041331 -0.002395 0.003395 -0.003014 4.948248 0.389359 6 H -0.003023 -0.000327 0.000028 0.003197 0.389359 0.490371 7 H 0.003391 0.000018 -0.000172 0.000027 0.388052 -0.022781 8 H -0.002388 0.002481 0.000018 -0.000329 0.387179 -0.020462 9 C -0.040725 0.003270 -0.002517 -0.002551 -0.040686 -0.002554 10 H -0.002708 0.000019 0.003056 -0.000359 0.003462 0.000016 11 H 0.003463 -0.000160 0.000013 0.000016 -0.002690 -0.000358 12 H -0.002655 -0.000014 -0.000359 0.002775 -0.002657 0.002778 13 C -0.040228 -0.006037 -0.001148 0.003603 -0.040169 0.003599 14 H 0.003345 0.000113 0.000005 -0.000133 -0.002590 -0.000051 15 H -0.002607 -0.000261 0.003050 -0.000050 0.003341 -0.000133 16 C -0.006017 0.010107 -0.001140 0.000174 -0.006000 0.000175 17 N -0.001689 0.002365 -0.000016 0.000026 -0.001691 0.000026 18 N 0.225996 -0.027802 -0.029252 -0.027555 0.225996 -0.027533 7 8 9 10 11 12 1 C 0.003391 -0.002388 -0.040725 -0.002708 0.003463 -0.002655 2 H 0.000018 0.002481 0.003270 0.000019 -0.000160 -0.000014 3 H -0.000172 0.000018 -0.002517 0.003056 0.000013 -0.000359 4 H 0.000027 -0.000329 -0.002551 -0.000359 0.000016 0.002775 5 C 0.388052 0.387179 -0.040686 0.003462 -0.002690 -0.002657 6 H -0.022781 -0.020462 -0.002554 0.000016 -0.000358 0.002778 7 H 0.497906 -0.021780 -0.002500 0.000012 0.003039 -0.000358 8 H -0.021780 0.469368 0.003269 -0.000160 0.000018 -0.000014 9 C -0.002500 0.003269 4.919150 0.388913 0.388913 0.391383 10 H 0.000012 -0.000160 0.388913 0.496207 -0.023048 -0.022307 11 H 0.003039 0.000018 0.388913 -0.023048 0.496129 -0.022305 12 H -0.000358 -0.000014 0.391383 -0.022307 -0.022305 0.488119 13 C -0.001131 -0.006033 -0.042556 -0.002861 -0.002869 0.003363 14 H 0.003028 -0.000256 -0.001933 -0.000432 0.003329 -0.000024 15 H 0.000005 0.000112 -0.001939 0.003324 -0.000429 -0.000025 16 C -0.001141 0.010102 0.003990 0.000111 0.000110 -0.000203 17 N -0.000017 0.002369 -0.000039 0.000001 0.000001 0.000000 18 N -0.029203 -0.027809 0.230142 -0.028270 -0.028247 -0.027517 13 14 15 16 17 18 1 C -0.040228 0.003345 -0.002607 -0.006017 -0.001689 0.225996 2 H -0.006037 0.000113 -0.000261 0.010107 0.002365 -0.027802 3 H -0.001148 0.000005 0.003050 -0.001140 -0.000016 -0.029252 4 H 0.003603 -0.000133 -0.000050 0.000174 0.000026 -0.027555 5 C -0.040169 -0.002590 0.003341 -0.006000 -0.001691 0.225996 6 H 0.003599 -0.000051 -0.000133 0.000175 0.000026 -0.027533 7 H -0.001131 0.003028 0.000005 -0.001141 -0.000017 -0.029203 8 H -0.006033 -0.000256 0.000112 0.010102 0.002369 -0.027809 9 C -0.042556 -0.001933 -0.001939 0.003990 -0.000039 0.230142 10 H -0.002861 -0.000432 0.003324 0.000111 0.000001 -0.028270 11 H -0.002869 0.003329 -0.000429 0.000110 0.000001 -0.028247 12 H 0.003363 -0.000024 -0.000025 -0.000203 0.000000 -0.027517 13 C 5.051377 0.386262 0.386277 0.259136 -0.080586 0.216251 14 H 0.386262 0.471367 -0.020585 -0.029706 -0.000460 -0.030664 15 H 0.386277 -0.020585 0.471453 -0.029756 -0.000460 -0.030681 16 C 0.259136 -0.029706 -0.029756 4.683704 0.786352 -0.037479 17 N -0.080586 -0.000460 -0.000460 0.786352 6.691292 -0.001051 18 N 0.216251 -0.030664 -0.030681 -0.037479 -0.001051 6.876808 Mulliken charges: 1 1 C -0.205821 2 H 0.204325 3 H 0.183500 4 H 0.187691 5 C -0.205808 6 H 0.187675 7 H 0.183603 8 H 0.204316 9 C -0.191029 10 H 0.185023 11 H 0.185077 12 H 0.190020 13 C -0.086249 14 H 0.219387 15 H 0.219363 16 C 0.357479 17 N -0.396423 18 N -0.422130 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.369695 5 C 0.369786 9 C 0.369091 13 C 0.352501 16 C 0.357479 17 N -0.396423 18 N -0.422130 Electronic spatial extent (au): = 863.7071 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0465 Y= -3.0378 Z= 0.2185 Tot= 6.7703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2871 YY= -32.5276 ZZ= -34.3784 XY= 1.8238 XZ= 3.2037 YZ= -0.2020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8894 YY= 2.8702 ZZ= 1.0193 XY= 1.8238 XZ= 3.2037 YZ= -0.2020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.7220 YYY= 39.9191 ZZZ= 35.5920 XYY= -1.7130 XXY= 11.7558 XXZ= 20.9476 XZZ= -4.4007 YZZ= 15.0402 YYZ= 12.0279 XYZ= 0.3595 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -544.3788 YYYY= -234.0791 ZZZZ= -272.8620 XXXY= -40.4981 XXXZ= 98.4546 YYYX= -45.1628 YYYZ= 4.5758 ZZZX= 78.3408 ZZZY= 5.5163 XXYY= -125.8109 XXZZ= -143.4215 YYZZ= -86.5831 XXYZ= 2.3419 YYXZ= 24.4815 ZZXY= -9.8764 N-N= 3.141076009722D+02 E-N=-1.326479750038D+03 KE= 3.032722297354D+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 -0.002983185 -0.004555792 -0.007299987 2 1 -0.000742937 -0.000028827 0.000408386 3 1 0.000275109 -0.000632613 0.000125606 4 1 0.000175704 0.000387462 -0.000564293 5 6 -0.003001648 0.008598641 0.000326398 6 1 0.000177707 0.000343290 -0.000617060 7 1 0.000261706 0.000275601 0.000557933 8 1 -0.000720348 -0.000355435 0.000202595 9 6 0.009758187 -0.000075061 0.000139679 10 1 -0.000043782 -0.000780777 -0.000060044 11 1 -0.000021784 0.000422418 0.000625304 12 1 0.000110511 0.000359656 -0.000612234 13 6 -0.007916658 -0.004862740 0.008458980 14 1 0.000342615 0.001015614 0.000085902 15 1 0.000307518 -0.000616734 -0.000860823 16 6 0.012571021 0.001494388 -0.002671325 17 7 -0.007846412 -0.000411779 0.000734256 18 7 -0.000703324 -0.000577312 0.001020727 ------------------------------------------------------------------- Cartesian Forces: Max 0.012571021 RMS 0.003491046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009803091 RMS 0.002261271 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 0.04603 Eigenvalues --- 0.04718 0.04827 0.04827 0.04883 0.05665 Eigenvalues --- 0.05861 0.05890 0.05893 0.05940 0.05945 Eigenvalues --- 0.05946 0.06347 0.14296 0.14470 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 0.28066 0.29130 0.29137 0.29346 Eigenvalues --- 0.34312 0.34317 0.34670 0.34673 0.34676 Eigenvalues --- 0.34678 0.34746 0.34749 0.34750 0.34752 Eigenvalues --- 0.34756 0.38046 1.25855 RFO step: Lambda=-1.42020843D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01686986 RMS(Int)= 0.00011042 Iteration 2 RMS(Cart)= 0.00014274 RMS(Int)= 0.00001323 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 -0.00075 0.00000 -0.00214 -0.00214 2.05866 R2 2.06215 -0.00069 0.00000 -0.00198 -0.00198 2.06016 R3 2.06083 -0.00070 0.00000 -0.00201 -0.00201 2.05881 R4 2.89719 -0.00935 0.00000 -0.03193 -0.03193 2.86525 R5 2.06090 -0.00072 0.00000 -0.00208 -0.00208 2.05882 R6 2.06210 -0.00067 0.00000 -0.00194 -0.00194 2.06016 R7 2.06073 -0.00072 0.00000 -0.00207 -0.00207 2.05866 R8 2.89733 -0.00945 0.00000 -0.03227 -0.03227 2.86506 R9 2.06204 -0.00073 0.00000 -0.00210 -0.00210 2.05995 R10 2.06201 -0.00071 0.00000 -0.00204 -0.00204 2.05997 R11 2.06085 -0.00071 0.00000 -0.00202 -0.00202 2.05883 R12 2.89287 -0.00980 0.00000 -0.03324 -0.03324 2.85962 R13 2.06799 -0.00068 0.00000 -0.00199 -0.00199 2.06600 R14 2.06807 -0.00071 0.00000 -0.00205 -0.00205 2.06603 R15 2.74298 0.00477 0.00000 0.01249 0.01249 2.75546 R16 2.91993 -0.00713 0.00000 -0.02529 -0.02529 2.89464 R17 2.19774 -0.00786 0.00000 -0.00624 -0.00624 2.19150 A1 1.93003 -0.00016 0.00000 0.00018 0.00018 1.93021 A2 1.93053 -0.00021 0.00000 -0.00165 -0.00164 1.92889 A3 1.89483 0.00051 0.00000 0.00359 0.00359 1.89842 A4 1.92787 -0.00009 0.00000 -0.00142 -0.00142 1.92645 A5 1.89318 0.00012 0.00000 0.00094 0.00094 1.89411 A6 1.88615 -0.00016 0.00000 -0.00155 -0.00155 1.88460 A7 1.92738 -0.00001 0.00000 -0.00095 -0.00096 1.92643 A8 1.93033 -0.00019 0.00000 -0.00139 -0.00139 1.92895 A9 1.88619 -0.00020 0.00000 -0.00172 -0.00172 1.88447 A10 1.93019 -0.00015 0.00000 0.00011 0.00011 1.93030 A11 1.89389 0.00001 0.00000 0.00014 0.00013 1.89402 A12 1.89462 0.00056 0.00000 0.00388 0.00388 1.89851 A13 1.93274 -0.00031 0.00000 -0.00193 -0.00194 1.93081 A14 1.92538 -0.00020 0.00000 -0.00118 -0.00118 1.92420 A15 1.89609 0.00034 0.00000 0.00212 0.00211 1.89821 A16 1.92534 -0.00018 0.00000 -0.00116 -0.00116 1.92418 A17 1.89649 0.00029 0.00000 0.00175 0.00175 1.89824 A18 1.88671 0.00009 0.00000 0.00057 0.00057 1.88728 A19 1.91089 -0.00096 0.00000 -0.00951 -0.00950 1.90139 A20 1.93602 -0.00140 0.00000 -0.00529 -0.00534 1.93068 A21 1.87221 0.00043 0.00000 0.00283 0.00281 1.87501 A22 1.93545 -0.00137 0.00000 -0.00476 -0.00481 1.93063 A23 1.87190 0.00044 0.00000 0.00306 0.00304 1.87493 A24 1.93518 0.00296 0.00000 0.01399 0.01394 1.94912 A25 1.91586 -0.00044 0.00000 -0.00181 -0.00185 1.91401 A26 1.91276 0.00003 0.00000 -0.00300 -0.00300 1.90977 A27 1.91569 0.00052 0.00000 0.00717 0.00716 1.92286 A28 1.91323 0.00002 0.00000 -0.00348 -0.00348 1.90975 A29 1.91654 0.00047 0.00000 0.00636 0.00634 1.92288 A30 1.88955 -0.00060 0.00000 -0.00530 -0.00528 1.88427 A31 3.14041 -0.00133 0.00000 -0.02671 -0.02671 3.11370 A32 3.14087 -0.00073 0.00000 -0.01469 -0.01469 3.12619 D1 1.06543 0.00016 0.00000 -0.01126 -0.01126 1.05416 D2 -3.11562 -0.00008 0.00000 -0.01855 -0.01855 -3.13417 D3 -1.04264 -0.00048 0.00000 -0.02251 -0.02251 -1.06515 D4 -3.11967 0.00033 0.00000 -0.00839 -0.00840 -3.12807 D5 -1.01753 0.00009 0.00000 -0.01568 -0.01568 -1.03321 D6 1.05545 -0.00031 0.00000 -0.01965 -0.01964 1.03580 D7 -1.02919 0.00020 0.00000 -0.01044 -0.01045 -1.03964 D8 1.07295 -0.00003 0.00000 -0.01773 -0.01773 1.05522 D9 -3.13726 -0.00043 0.00000 -0.02170 -0.02169 3.12423 D10 1.03003 -0.00021 0.00000 0.01020 0.01020 1.04024 D11 -1.07182 0.00002 0.00000 0.01720 0.01720 -1.05463 D12 3.13759 0.00046 0.00000 0.02195 0.02195 -3.12365 D13 3.12036 -0.00033 0.00000 0.00815 0.00816 3.12852 D14 1.01851 -0.00010 0.00000 0.01515 0.01515 1.03365 D15 -1.05527 0.00034 0.00000 0.01990 0.01990 -1.03537 D16 -1.06424 -0.00018 0.00000 0.01063 0.01064 -1.05360 D17 3.11709 0.00005 0.00000 0.01764 0.01763 3.13472 D18 1.04331 0.00049 0.00000 0.02239 0.02239 1.06570 D19 1.03707 0.00027 0.00000 0.00402 0.00402 1.04110 D20 3.14081 -0.00024 0.00000 -0.00225 -0.00225 3.13856 D21 -1.05200 -0.00002 0.00000 0.00025 0.00025 -1.05175 D22 3.14112 0.00027 0.00000 0.00396 0.00397 -3.13809 D23 -1.03832 -0.00024 0.00000 -0.00230 -0.00231 -1.04063 D24 1.05205 -0.00002 0.00000 0.00019 0.00019 1.05224 D25 -1.05241 0.00027 0.00000 0.00390 0.00391 -1.04850 D26 1.05133 -0.00024 0.00000 -0.00236 -0.00237 1.04896 D27 -3.14148 -0.00003 0.00000 0.00013 0.00013 -3.14135 D28 -3.11191 0.00036 0.00000 0.00579 0.00583 -3.10609 D29 1.06361 0.00027 0.00000 -0.00053 -0.00054 1.06307 D30 -1.02468 0.00034 0.00000 0.00316 0.00318 -1.02150 D31 -1.06050 -0.00031 0.00000 -0.00227 -0.00226 -1.06276 D32 3.11502 -0.00040 0.00000 -0.00859 -0.00862 3.10640 D33 1.02673 -0.00033 0.00000 -0.00490 -0.00491 1.02182 D34 1.05493 0.00005 0.00000 0.00216 0.00218 1.05711 D35 -1.05273 -0.00004 0.00000 -0.00417 -0.00419 -1.05691 D36 -3.14102 0.00003 0.00000 -0.00048 -0.00048 -3.14149 Item Value Threshold Converged? Maximum Force 0.009803 0.000002 NO RMS Force 0.002261 0.000001 NO Maximum Displacement 0.045056 0.000006 NO RMS Displacement 0.016886 0.000004 NO Predicted change in Energy=-7.179612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211583 0.097586 1.259339 2 1 0 0.877701 0.084515 1.268153 3 1 0 -0.582626 1.122530 1.241039 4 1 0 -0.606845 -0.433562 2.124561 5 6 0 -0.211703 -2.049169 0.019916 6 1 0 -0.607539 -2.532886 0.912274 7 1 0 -0.582467 -2.545597 -0.877084 8 1 0 0.877572 -2.050423 0.036183 9 6 0 -2.210767 -0.594411 -0.020948 10 1 0 -2.548527 0.442015 -0.023630 11 1 0 -2.548622 -1.110739 -0.919590 12 1 0 -2.575368 -1.107511 0.868304 13 6 0 -0.189716 0.109304 -1.239948 14 1 0 -0.594794 -0.416326 -2.108790 15 1 0 -0.594529 1.124674 -1.218926 16 6 0 1.267241 0.138382 -1.290657 17 7 0 2.426892 0.143298 -1.298994 18 7 0 -0.697984 -0.613170 0.011469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089398 0.000000 3 H 1.090192 1.791861 0.000000 4 H 1.089477 1.790451 1.789587 0.000000 5 C 2.478856 2.701389 3.418830 2.682509 0.000000 6 H 2.682652 3.030409 3.670256 2.424211 1.089482 7 H 3.418812 3.694810 4.235753 3.670307 1.090191 8 H 2.701169 2.464896 3.694792 3.029695 1.089397 9 C 2.472799 3.414873 2.681668 2.683588 2.472701 10 H 2.688112 3.679068 2.434595 3.025143 3.415939 11 H 3.416070 4.237280 3.677085 3.673680 2.687845 12 H 2.681912 3.674846 3.013808 2.430529 2.682051 13 C 2.499411 2.725906 2.708561 3.433456 2.499349 14 H 3.428593 3.717906 3.686405 4.233403 2.710041 15 H 2.709862 3.071637 2.459994 3.688788 3.428493 16 C 2.948062 2.588852 3.286342 3.937389 2.947924 17 N 3.675419 2.998948 4.058061 4.610537 3.675406 18 N 1.516226 2.132792 2.130213 2.122669 1.516124 6 7 8 9 10 6 H 0.000000 7 H 1.789579 0.000000 8 H 1.790492 1.791917 0.000000 9 C 2.683082 2.681690 3.414832 0.000000 10 H 3.673335 3.676901 4.237213 1.090077 0.000000 11 H 3.024240 2.434418 3.679037 1.090092 1.792705 12 H 2.430222 3.014320 3.674820 1.089483 1.788099 13 C 3.433337 2.708214 2.726176 2.462890 2.674718 14 H 3.688742 2.459887 3.072302 2.646162 2.983574 15 H 4.233194 3.686176 3.718013 2.646248 2.390159 16 C 3.937433 3.285757 2.589056 3.774346 4.032076 17 N 4.610795 4.057635 2.999250 4.866775 5.144956 18 N 2.122484 2.130057 2.132764 1.513247 2.130530 11 12 13 14 15 11 H 0.000000 12 H 1.788097 0.000000 13 C 2.674990 3.408329 0.000000 14 H 2.390366 3.641909 1.093280 0.000000 15 H 2.984151 3.641827 1.093294 1.779478 0.000000 16 C 4.032221 4.580285 1.458129 2.108131 2.108105 17 N 5.145123 5.593238 2.617494 3.177976 3.177813 18 N 2.130565 2.122054 1.531780 2.131876 2.131825 16 17 18 16 C 0.000000 17 N 1.159691 0.000000 18 N 2.474363 3.471945 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): 4.4645477 1.7566623 1.7391120 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.7423791100 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000292 0.002190 -0.003020 Rot= 1.000000 -0.000041 -0.000837 -0.000540 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393697795 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 -0.000667255 -0.001134376 -0.002376970 2 1 0.000106874 0.000355850 0.000552604 3 1 0.000336464 0.000233696 0.000654459 4 1 0.000272779 0.000404384 0.000493002 5 6 -0.000682673 0.002594347 -0.000193223 6 1 0.000287444 -0.000639658 -0.000108908 7 1 0.000348366 -0.000690704 0.000128340 8 1 0.000109291 -0.000663697 -0.000033052 9 6 0.002515733 0.000093208 -0.000160751 10 1 -0.000795224 -0.000138849 -0.000013706 11 1 -0.000795821 0.000085035 0.000114103 12 1 -0.000750515 0.000100597 -0.000172077 13 6 -0.002064731 -0.001337250 0.002335078 14 1 0.000212379 0.000313582 -0.000415772 15 1 0.000216572 0.000197992 -0.000485567 16 6 0.000798328 -0.000262192 0.000473875 17 7 -0.000101448 0.000147993 -0.000269125 18 7 0.000653436 0.000340043 -0.000522309 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594347 RMS 0.000860376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002092604 RMS 0.000472272 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= -7.65D-04 DEPred=-7.18D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D-01 3.1228D-01 Trust test= 1.07D+00 RLast= 1.04D-01 DXMaxT set to 3.12D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.04581 Eigenvalues --- 0.04764 0.04827 0.04905 0.05019 0.05549 Eigenvalues --- 0.05842 0.05866 0.05868 0.05928 0.05951 Eigenvalues --- 0.05953 0.06340 0.14094 0.14257 0.14738 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16108 Eigenvalues --- 0.22787 0.25933 0.29133 0.29198 0.30844 Eigenvalues --- 0.34314 0.34345 0.34671 0.34674 0.34677 Eigenvalues --- 0.34704 0.34747 0.34749 0.34751 0.34755 Eigenvalues --- 0.34957 0.37823 1.26050 RFO step: Lambda=-1.23246224D-04 EMin= 2.29999876D-03 Quartic linear search produced a step of 0.06543. Iteration 1 RMS(Cart)= 0.00404180 RMS(Int)= 0.00002276 Iteration 2 RMS(Cart)= 0.00002463 RMS(Int)= 0.00000818 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05866 0.00011 -0.00014 0.00028 0.00014 2.05881 R2 2.06016 0.00009 -0.00013 0.00025 0.00012 2.06028 R3 2.05881 0.00010 -0.00013 0.00025 0.00012 2.05893 R4 2.86525 -0.00061 -0.00209 -0.00291 -0.00499 2.86026 R5 2.05882 0.00009 -0.00014 0.00023 0.00009 2.05892 R6 2.06016 0.00009 -0.00013 0.00024 0.00011 2.06027 R7 2.05866 0.00011 -0.00014 0.00029 0.00016 2.05882 R8 2.86506 -0.00055 -0.00211 -0.00270 -0.00481 2.86025 R9 2.05995 0.00011 -0.00014 0.00030 0.00017 2.06011 R10 2.05997 0.00011 -0.00013 0.00030 0.00017 2.06014 R11 2.05883 0.00006 -0.00013 0.00015 0.00002 2.05885 R12 2.85962 -0.00017 -0.00218 -0.00132 -0.00350 2.85613 R13 2.06600 0.00010 -0.00013 0.00027 0.00014 2.06614 R14 2.06603 0.00009 -0.00013 0.00025 0.00012 2.06614 R15 2.75546 0.00069 0.00082 0.00219 0.00301 2.75848 R16 2.89464 -0.00209 -0.00165 -0.00848 -0.01014 2.88451 R17 2.19150 -0.00010 -0.00041 -0.00023 -0.00063 2.19086 A1 1.93021 -0.00076 0.00001 -0.00516 -0.00516 1.92505 A2 1.92889 -0.00068 -0.00011 -0.00462 -0.00474 1.92414 A3 1.89842 0.00066 0.00024 0.00437 0.00459 1.90301 A4 1.92645 -0.00074 -0.00009 -0.00471 -0.00482 1.92163 A5 1.89411 0.00086 0.00006 0.00579 0.00584 1.89995 A6 1.88460 0.00074 -0.00010 0.00493 0.00482 1.88942 A7 1.92643 -0.00075 -0.00006 -0.00472 -0.00480 1.92163 A8 1.92895 -0.00069 -0.00009 -0.00473 -0.00483 1.92412 A9 1.88447 0.00076 -0.00011 0.00511 0.00498 1.88945 A10 1.93030 -0.00077 0.00001 -0.00528 -0.00529 1.92501 A11 1.89402 0.00088 0.00001 0.00587 0.00587 1.89989 A12 1.89851 0.00066 0.00025 0.00436 0.00460 1.90311 A13 1.93081 -0.00083 -0.00013 -0.00546 -0.00561 1.92520 A14 1.92420 -0.00081 -0.00008 -0.00545 -0.00555 1.91865 A15 1.89821 0.00086 0.00014 0.00576 0.00588 1.90409 A16 1.92418 -0.00081 -0.00008 -0.00543 -0.00552 1.91866 A17 1.89824 0.00086 0.00011 0.00578 0.00587 1.90412 A18 1.88728 0.00082 0.00004 0.00539 0.00541 1.89269 A19 1.90139 -0.00054 -0.00062 -0.00285 -0.00349 1.89790 A20 1.93068 -0.00029 -0.00035 -0.00275 -0.00311 1.92758 A21 1.87501 0.00075 0.00018 0.00508 0.00526 1.88027 A22 1.93063 -0.00030 -0.00032 -0.00274 -0.00305 1.92758 A23 1.87493 0.00076 0.00020 0.00517 0.00536 1.88029 A24 1.94912 -0.00033 0.00091 -0.00155 -0.00064 1.94848 A25 1.91401 -0.00001 -0.00012 0.00000 -0.00014 1.91387 A26 1.90977 0.00012 -0.00020 0.00251 0.00231 1.91208 A27 1.92286 -0.00009 0.00047 -0.00227 -0.00180 1.92106 A28 1.90975 0.00012 -0.00023 0.00258 0.00235 1.91210 A29 1.92288 -0.00009 0.00042 -0.00223 -0.00182 1.92106 A30 1.88427 -0.00004 -0.00035 -0.00051 -0.00086 1.88342 A31 3.11370 0.00060 -0.00175 0.01284 0.01109 3.12479 A32 3.12619 0.00031 -0.00096 0.00665 0.00569 3.13188 D1 1.05416 -0.00013 -0.00074 -0.00009 -0.00083 1.05333 D2 -3.13417 0.00008 -0.00121 0.00461 0.00340 -3.13077 D3 -1.06515 0.00005 -0.00147 0.00415 0.00268 -1.06247 D4 -3.12807 -0.00015 -0.00055 -0.00034 -0.00089 -3.12895 D5 -1.03321 0.00007 -0.00103 0.00437 0.00334 -1.02987 D6 1.03580 0.00004 -0.00129 0.00390 0.00262 1.03842 D7 -1.03964 -0.00012 -0.00068 0.00011 -0.00057 -1.04021 D8 1.05522 0.00010 -0.00116 0.00481 0.00365 1.05887 D9 3.12423 0.00006 -0.00142 0.00435 0.00293 3.12717 D10 1.04024 0.00012 0.00067 -0.00019 0.00047 1.04071 D11 -1.05463 -0.00010 0.00113 -0.00485 -0.00373 -1.05836 D12 -3.12365 -0.00007 0.00144 -0.00445 -0.00302 -3.12667 D13 3.12852 0.00015 0.00053 0.00039 0.00092 3.12944 D14 1.03365 -0.00006 0.00099 -0.00427 -0.00328 1.03037 D15 -1.03537 -0.00003 0.00130 -0.00387 -0.00257 -1.03794 D16 -1.05360 0.00013 0.00070 0.00003 0.00073 -1.05287 D17 3.13472 -0.00008 0.00115 -0.00463 -0.00347 3.13125 D18 1.06570 -0.00006 0.00146 -0.00423 -0.00276 1.06294 D19 1.04110 -0.00007 0.00026 -0.00200 -0.00173 1.03936 D20 3.13856 0.00006 -0.00015 0.00111 0.00097 3.13953 D21 -1.05175 -0.00001 0.00002 -0.00040 -0.00039 -1.05214 D22 -3.13809 -0.00006 0.00026 -0.00175 -0.00149 -3.13959 D23 -1.04063 0.00007 -0.00015 0.00136 0.00121 -1.03942 D24 1.05224 0.00001 0.00001 -0.00016 -0.00015 1.05210 D25 -1.04850 -0.00007 0.00026 -0.00186 -0.00160 -1.05010 D26 1.04896 0.00007 -0.00016 0.00126 0.00110 1.05006 D27 -3.14135 0.00000 0.00001 -0.00026 -0.00025 3.14158 D28 -3.10609 -0.00014 0.00038 -0.00231 -0.00193 -3.10802 D29 1.06307 0.00000 -0.00004 0.00063 0.00059 1.06366 D30 -1.02150 -0.00007 0.00021 -0.00089 -0.00069 -1.02219 D31 -1.06276 0.00000 -0.00015 -0.00037 -0.00051 -1.06327 D32 3.10640 0.00014 -0.00056 0.00257 0.00201 3.10841 D33 1.02182 0.00007 -0.00032 0.00105 0.00073 1.02255 D34 1.05711 -0.00007 0.00014 -0.00130 -0.00115 1.05596 D35 -1.05691 0.00007 -0.00027 0.00164 0.00136 -1.05555 D36 -3.14149 0.00000 -0.00003 0.00012 0.00009 -3.14140 Item Value Threshold Converged? Maximum Force 0.002093 0.000002 NO RMS Force 0.000472 0.000001 NO Maximum Displacement 0.013245 0.000006 NO RMS Displacement 0.004044 0.000004 NO Predicted change in Energy=-6.446027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211555 0.096768 1.256488 2 1 0 0.877821 0.087061 1.267302 3 1 0 -0.580526 1.122616 1.244293 4 1 0 -0.601950 -0.431272 2.125890 5 6 0 -0.211521 -2.046230 0.019279 6 1 0 -0.602322 -2.535279 0.911011 7 1 0 -0.580079 -2.548440 -0.875478 8 1 0 0.877855 -2.050815 0.033587 9 6 0 -2.210083 -0.593429 -0.022607 10 1 0 -2.553120 0.441355 -0.025538 11 1 0 -2.553148 -1.108271 -0.920236 12 1 0 -2.581952 -1.105463 0.864260 13 6 0 -0.191546 0.106351 -1.234686 14 1 0 -0.592972 -0.415872 -2.107363 15 1 0 -0.592663 1.123343 -1.218622 16 6 0 1.267087 0.134328 -1.283648 17 7 0 2.426226 0.145153 -1.303246 18 7 0 -0.699214 -0.613394 0.011983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089473 0.000000 3 H 1.090254 1.788765 0.000000 4 H 1.089539 1.787614 1.786684 0.000000 5 C 2.474494 2.700954 3.417368 2.682970 0.000000 6 H 2.683230 3.032232 3.673112 2.429563 1.089532 7 H 3.417340 3.696328 4.239113 3.673021 1.090248 8 H 2.700817 2.468312 3.696397 3.031579 1.089480 9 C 2.471148 3.414979 2.684270 2.688574 2.471161 10 H 2.691702 3.683520 2.442891 3.032687 3.416603 11 H 3.416621 4.240953 3.681478 3.680269 2.691779 12 H 2.686630 3.681655 3.019017 2.442673 2.686630 13 C 2.491273 2.721004 2.707293 3.427965 2.491271 14 H 3.423999 3.715445 3.687912 4.233290 2.706691 15 H 2.706523 3.068554 2.462945 3.688181 3.424013 16 C 2.939402 2.580913 3.283424 3.929141 2.939172 17 N 3.675931 3.001441 4.060289 4.610975 3.675451 18 N 1.513583 2.133893 2.132230 2.123966 1.513577 6 7 8 9 10 6 H 0.000000 7 H 1.786676 0.000000 8 H 1.787597 1.788743 0.000000 9 C 2.688367 2.684468 3.415040 0.000000 10 H 3.680093 3.681597 4.240990 1.090165 0.000000 11 H 3.032414 2.443172 3.683741 1.090180 1.789364 12 H 2.442436 3.019332 3.681572 1.089494 1.784717 13 C 3.427968 2.707010 2.721306 2.456282 2.674191 14 H 3.688164 2.462834 3.069208 2.644387 2.985132 15 H 4.233314 3.687804 3.715607 2.644581 2.394149 16 C 3.929125 3.282662 2.580981 3.769691 4.033744 17 N 4.610830 4.059100 3.001142 4.866303 5.149190 18 N 2.123978 2.132178 2.133962 1.511397 2.133277 11 12 13 14 15 11 H 0.000000 12 H 1.784730 0.000000 13 C 2.674201 3.404131 0.000000 14 H 2.393946 3.641719 1.093355 0.000000 15 H 2.985404 3.641874 1.093355 1.777370 0.000000 16 C 4.033647 4.578831 1.459722 2.107378 2.107379 17 N 5.148974 5.598568 2.618957 3.174414 3.174540 18 N 2.133308 2.124431 1.526416 2.131181 2.131197 16 17 18 16 C 0.000000 17 N 1.159355 0.000000 18 N 2.470646 3.474708 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): 4.4773459 1.7581494 1.7412687 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9886238802 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000531 -0.000322 0.000412 Rot= 1.000000 0.000013 -0.000042 0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393759181 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 -0.000164774 -0.000106196 0.000084659 2 1 0.000117519 -0.000011421 0.000012192 3 1 -0.000028190 0.000134639 -0.000004807 4 1 -0.000035036 -0.000014396 0.000158421 5 6 -0.000166025 -0.000031166 0.000126251 6 1 -0.000037497 -0.000125995 0.000094504 7 1 -0.000028379 -0.000065511 -0.000116516 8 1 0.000115393 -0.000000133 0.000016430 9 6 -0.000000319 -0.000136126 0.000228266 10 1 0.000018829 0.000152541 0.000011481 11 1 0.000016109 -0.000085951 -0.000122595 12 1 -0.000086593 -0.000073685 0.000128612 13 6 -0.000042786 -0.000159624 0.000282647 14 1 0.000084283 -0.000008316 -0.000161816 15 1 0.000078571 0.000143684 -0.000070222 16 6 -0.000510751 0.000156078 -0.000295462 17 7 0.000604580 -0.000007147 0.000026193 18 7 0.000065062 0.000238727 -0.000398238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604580 RMS 0.000165862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000603455 RMS 0.000123267 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.14D-05 DEPred=-6.45D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 5.2519D-01 9.8458D-02 Trust test= 9.52D-01 RLast= 3.28D-02 DXMaxT set to 3.12D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.04615 Eigenvalues --- 0.04751 0.04827 0.04910 0.05153 0.05532 Eigenvalues --- 0.05781 0.05812 0.05815 0.05869 0.05897 Eigenvalues --- 0.05898 0.06290 0.12981 0.14252 0.14543 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16454 Eigenvalues --- 0.23383 0.27268 0.29133 0.29236 0.30789 Eigenvalues --- 0.34314 0.34348 0.34671 0.34674 0.34677 Eigenvalues --- 0.34705 0.34747 0.34750 0.34753 0.34757 Eigenvalues --- 0.35166 0.37728 1.26923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.37650589D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95471 0.04529 Iteration 1 RMS(Cart)= 0.00281287 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05881 0.00012 -0.00001 0.00034 0.00033 2.05914 R2 2.06028 0.00014 -0.00001 0.00039 0.00038 2.06066 R3 2.05893 0.00015 -0.00001 0.00041 0.00041 2.05934 R4 2.86026 0.00017 0.00023 0.00020 0.00043 2.86068 R5 2.05892 0.00015 0.00000 0.00041 0.00041 2.05933 R6 2.06027 0.00014 0.00000 0.00038 0.00038 2.06065 R7 2.05882 0.00012 -0.00001 0.00033 0.00033 2.05914 R8 2.86025 0.00017 0.00022 0.00023 0.00044 2.86069 R9 2.06011 0.00014 -0.00001 0.00040 0.00039 2.06050 R10 2.06014 0.00014 -0.00001 0.00039 0.00038 2.06052 R11 2.05885 0.00017 0.00000 0.00047 0.00047 2.05931 R12 2.85613 0.00004 0.00016 -0.00009 0.00006 2.85619 R13 2.06614 0.00010 -0.00001 0.00030 0.00029 2.06643 R14 2.06614 0.00010 -0.00001 0.00030 0.00030 2.06644 R15 2.75848 0.00010 -0.00014 0.00049 0.00035 2.75883 R16 2.88451 0.00031 0.00046 0.00027 0.00073 2.88524 R17 2.19086 0.00060 0.00003 0.00041 0.00044 2.19131 A1 1.92505 -0.00001 0.00023 -0.00059 -0.00036 1.92469 A2 1.92414 -0.00004 0.00021 -0.00053 -0.00032 1.92383 A3 1.90301 -0.00001 -0.00021 0.00025 0.00005 1.90306 A4 1.92163 -0.00004 0.00022 -0.00055 -0.00033 1.92129 A5 1.89995 -0.00001 -0.00026 0.00038 0.00012 1.90007 A6 1.88942 0.00011 -0.00022 0.00109 0.00088 1.89030 A7 1.92163 -0.00004 0.00022 -0.00054 -0.00032 1.92131 A8 1.92412 -0.00003 0.00022 -0.00053 -0.00031 1.92381 A9 1.88945 0.00010 -0.00023 0.00106 0.00083 1.89029 A10 1.92501 0.00000 0.00024 -0.00058 -0.00034 1.92467 A11 1.89989 0.00000 -0.00027 0.00043 0.00016 1.90005 A12 1.90311 -0.00002 -0.00021 0.00021 0.00000 1.90311 A13 1.92520 0.00007 0.00025 -0.00013 0.00012 1.92532 A14 1.91865 0.00001 0.00025 -0.00030 -0.00005 1.91861 A15 1.90409 -0.00009 -0.00027 -0.00011 -0.00038 1.90371 A16 1.91866 0.00001 0.00025 -0.00030 -0.00005 1.91860 A17 1.90412 -0.00009 -0.00027 -0.00007 -0.00034 1.90378 A18 1.89269 0.00008 -0.00024 0.00094 0.00070 1.89339 A19 1.89790 -0.00008 0.00016 -0.00063 -0.00047 1.89743 A20 1.92758 -0.00028 0.00014 -0.00168 -0.00154 1.92603 A21 1.88027 0.00009 -0.00024 0.00111 0.00087 1.88114 A22 1.92758 -0.00028 0.00014 -0.00168 -0.00154 1.92604 A23 1.88029 0.00007 -0.00024 0.00104 0.00080 1.88109 A24 1.94848 0.00048 0.00003 0.00192 0.00195 1.95043 A25 1.91387 0.00003 0.00001 -0.00016 -0.00015 1.91372 A26 1.91208 -0.00008 -0.00010 -0.00111 -0.00121 1.91087 A27 1.92106 0.00002 0.00008 0.00076 0.00084 1.92190 A28 1.91210 -0.00008 -0.00011 -0.00111 -0.00122 1.91088 A29 1.92106 0.00003 0.00008 0.00080 0.00088 1.92194 A30 1.88342 0.00008 0.00004 0.00081 0.00085 1.88426 A31 3.12479 -0.00008 -0.00050 -0.00064 -0.00114 3.12365 A32 3.13188 -0.00002 -0.00026 -0.00001 -0.00027 3.13161 D1 1.05333 0.00007 0.00004 -0.00309 -0.00305 1.05028 D2 -3.13077 -0.00007 -0.00015 -0.00524 -0.00540 -3.13617 D3 -1.06247 0.00000 -0.00012 -0.00447 -0.00459 -1.06707 D4 -3.12895 0.00005 0.00004 -0.00343 -0.00339 -3.13235 D5 -1.02987 -0.00009 -0.00015 -0.00559 -0.00574 -1.03561 D6 1.03842 -0.00002 -0.00012 -0.00481 -0.00493 1.03349 D7 -1.04021 0.00006 0.00003 -0.00324 -0.00322 -1.04343 D8 1.05887 -0.00008 -0.00017 -0.00539 -0.00556 1.05331 D9 3.12717 -0.00001 -0.00013 -0.00462 -0.00475 3.12241 D10 1.04071 -0.00006 -0.00002 0.00307 0.00304 1.04376 D11 -1.05836 0.00008 0.00017 0.00522 0.00539 -1.05297 D12 -3.12667 0.00001 0.00014 0.00442 0.00456 -3.12211 D13 3.12944 -0.00005 -0.00004 0.00328 0.00324 3.13268 D14 1.03037 0.00009 0.00015 0.00543 0.00558 1.03595 D15 -1.03794 0.00002 0.00012 0.00463 0.00475 -1.03319 D16 -1.05287 -0.00006 -0.00003 0.00296 0.00292 -1.04995 D17 3.13125 0.00007 0.00016 0.00511 0.00526 3.13651 D18 1.06294 0.00000 0.00013 0.00431 0.00444 1.06737 D19 1.03936 0.00004 0.00008 0.00106 0.00114 1.04050 D20 3.13953 -0.00002 -0.00004 -0.00051 -0.00055 3.13897 D21 -1.05214 0.00001 0.00002 0.00030 0.00031 -1.05183 D22 -3.13959 0.00002 0.00007 0.00079 0.00085 -3.13873 D23 -1.03942 -0.00004 -0.00005 -0.00078 -0.00084 -1.04026 D24 1.05210 -0.00001 0.00001 0.00002 0.00003 1.05213 D25 -1.05010 0.00003 0.00007 0.00093 0.00100 -1.04910 D26 1.05006 -0.00003 -0.00005 -0.00064 -0.00069 1.04938 D27 3.14158 0.00000 0.00001 0.00017 0.00018 -3.14142 D28 -3.10802 0.00004 0.00009 -0.00016 -0.00007 -3.10809 D29 1.06366 -0.00003 -0.00003 -0.00097 -0.00100 1.06267 D30 -1.02219 0.00000 0.00003 -0.00057 -0.00054 -1.02273 D31 -1.06327 0.00003 0.00002 0.00022 0.00025 -1.06302 D32 3.10841 -0.00004 -0.00009 -0.00059 -0.00068 3.10773 D33 1.02255 0.00000 -0.00003 -0.00019 -0.00022 1.02233 D34 1.05596 0.00003 0.00005 0.00002 0.00007 1.05602 D35 -1.05555 -0.00004 -0.00006 -0.00080 -0.00086 -1.05641 D36 -3.14140 0.00000 0.00000 -0.00040 -0.00040 3.14138 Item Value Threshold Converged? Maximum Force 0.000603 0.000002 NO RMS Force 0.000123 0.000001 NO Maximum Displacement 0.009161 0.000006 NO RMS Displacement 0.002813 0.000004 NO Predicted change in Energy=-3.015710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211935 0.096451 1.257049 2 1 0 0.877544 0.083105 1.270790 3 1 0 -0.577131 1.123838 1.242864 4 1 0 -0.606172 -0.428832 2.126658 5 6 0 -0.212153 -2.046782 0.019760 6 1 0 -0.606670 -2.537198 0.909367 7 1 0 -0.577225 -2.548092 -0.877174 8 1 0 0.877326 -2.052229 0.038435 9 6 0 -2.209727 -0.594040 -0.021401 10 1 0 -2.552890 0.440920 -0.024312 11 1 0 -2.553141 -1.109217 -0.918950 12 1 0 -2.581319 -1.106066 0.865890 13 6 0 -0.191276 0.106600 -1.235353 14 1 0 -0.592050 -0.415418 -2.108646 15 1 0 -0.592244 1.123831 -1.220061 16 6 0 1.267417 0.136499 -1.286838 17 7 0 2.426768 0.148481 -1.307150 18 7 0 -0.698783 -0.613341 0.011741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089648 0.000000 3 H 1.090455 1.788850 0.000000 4 H 1.089754 1.787737 1.786818 0.000000 5 C 2.474739 2.699803 3.417897 2.685522 0.000000 6 H 2.685667 3.033069 3.676313 2.434544 1.089749 7 H 3.417887 3.695037 4.240003 3.676289 1.090449 8 H 2.699692 2.465431 3.695064 3.032632 1.089652 9 C 2.470301 3.414606 2.686046 2.685673 2.470315 10 H 2.690839 3.684183 2.444532 3.028671 3.416087 11 H 3.416117 4.241014 3.683014 3.678225 2.690805 12 H 2.685709 3.679920 3.021813 2.439136 2.685857 13 C 2.492509 2.724644 2.706514 3.429569 2.492548 14 H 3.425551 3.718712 3.688109 4.235348 2.708464 15 H 2.708546 3.073716 2.462971 3.689375 3.425553 16 C 2.943034 2.587723 3.282771 3.934703 2.943304 17 N 3.679752 3.008345 4.059224 4.617689 3.680186 18 N 1.513809 2.134257 2.132663 2.124969 1.513812 6 7 8 9 10 6 H 0.000000 7 H 1.786817 0.000000 8 H 1.787725 1.788837 0.000000 9 C 2.685514 2.686211 3.414644 0.000000 10 H 3.678140 3.683044 4.241003 1.090372 0.000000 11 H 3.028304 2.444658 3.684286 1.090383 1.789776 12 H 2.439112 3.022267 3.679963 1.089742 1.785059 13 C 3.429584 2.706407 2.724883 2.457381 2.674997 14 H 3.689250 2.462730 3.073788 2.646767 2.987081 15 H 4.235305 3.687929 3.718979 2.646530 2.395896 16 C 3.934993 3.282919 2.588252 3.771678 4.035021 17 N 4.618177 4.059601 3.009068 4.868426 5.150552 18 N 2.124958 2.132653 2.134299 1.511431 2.133185 11 12 13 14 15 11 H 0.000000 12 H 1.785065 0.000000 13 C 2.675206 3.405596 0.000000 14 H 2.396374 3.644454 1.093509 0.000000 15 H 2.987020 3.644181 1.093512 1.777321 0.000000 16 C 4.035321 4.581591 1.459908 2.106561 2.106567 17 N 5.150922 5.601511 2.619363 3.173900 3.173850 18 N 2.133242 2.125156 1.526801 2.132277 2.132242 16 17 18 16 C 0.000000 17 N 1.159590 0.000000 18 N 2.472754 3.476912 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): 4.4761870 1.7558536 1.7390427 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8805175286 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000129 0.000920 -0.001202 Rot= 1.000000 -0.000028 -0.000257 -0.000197 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761017 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 0.000070893 0.000055608 0.000054095 2 1 0.000017309 0.000009524 -0.000032240 3 1 -0.000015267 0.000001138 -0.000025180 4 1 -0.000010614 -0.000035262 -0.000035357 5 6 0.000072870 -0.000074013 -0.000024222 6 1 -0.000010245 0.000048270 0.000014047 7 1 -0.000016840 0.000022623 -0.000012204 8 1 0.000019853 0.000025040 -0.000023147 9 6 -0.000155464 0.000026783 -0.000046064 10 1 0.000012797 0.000012295 -0.000004718 11 1 0.000013751 -0.000000824 -0.000014028 12 1 0.000054916 0.000001417 -0.000003435 13 6 0.000010300 -0.000041816 0.000063778 14 1 -0.000028109 -0.000045062 0.000021308 15 1 -0.000023749 0.000005250 0.000048774 16 6 -0.000086900 -0.000063395 0.000114709 17 7 0.000050064 0.000004474 -0.000013992 18 7 0.000024432 0.000047949 -0.000082125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155464 RMS 0.000045639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283163 RMS 0.000047562 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.84D-06 DEPred=-3.02D-06 R= 6.09D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.2519D-01 6.0082D-02 Trust test= 6.09D-01 RLast= 2.00D-02 DXMaxT set to 3.12D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00261 0.04641 Eigenvalues --- 0.04803 0.04829 0.04905 0.05420 0.05517 Eigenvalues --- 0.05786 0.05803 0.05811 0.05866 0.05891 Eigenvalues --- 0.05892 0.06258 0.13985 0.14261 0.14488 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16108 0.16348 Eigenvalues --- 0.23079 0.29111 0.29137 0.29569 0.32307 Eigenvalues --- 0.34203 0.34314 0.34557 0.34671 0.34674 Eigenvalues --- 0.34677 0.34720 0.34747 0.34750 0.34754 Eigenvalues --- 0.35253 0.38010 1.24842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.78262689D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71052 0.27765 0.01183 Iteration 1 RMS(Cart)= 0.00129778 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000125 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 (Linear) (Quad) (Total) R1 2.05914 0.00002 -0.00010 0.00015 0.00005 2.05919 R2 2.06066 0.00001 -0.00011 0.00014 0.00003 2.06069 R3 2.05934 -0.00001 -0.00012 0.00012 0.00000 2.05934 R4 2.86068 0.00000 -0.00006 0.00013 0.00007 2.86075 R5 2.05933 -0.00001 -0.00012 0.00012 0.00001 2.05933 R6 2.06065 0.00001 -0.00011 0.00014 0.00003 2.06068 R7 2.05914 0.00002 -0.00010 0.00015 0.00005 2.05920 R8 2.86069 0.00000 -0.00007 0.00013 0.00006 2.86075 R9 2.06050 0.00001 -0.00011 0.00015 0.00003 2.06054 R10 2.06052 0.00001 -0.00011 0.00015 0.00003 2.06056 R11 2.05931 -0.00002 -0.00014 0.00012 -0.00002 2.05929 R12 2.85619 0.00008 0.00002 0.00019 0.00021 2.85640 R13 2.06643 0.00001 -0.00009 0.00013 0.00004 2.06648 R14 2.06644 0.00001 -0.00009 0.00013 0.00004 2.06648 R15 2.75883 -0.00004 -0.00014 0.00005 -0.00009 2.75874 R16 2.88524 -0.00028 -0.00009 -0.00048 -0.00058 2.88466 R17 2.19131 0.00005 -0.00012 0.00018 0.00006 2.19136 A1 1.92469 0.00002 0.00017 -0.00006 0.00011 1.92480 A2 1.92383 0.00004 0.00015 0.00008 0.00023 1.92406 A3 1.90306 -0.00002 -0.00007 -0.00006 -0.00013 1.90293 A4 1.92129 0.00004 0.00015 0.00007 0.00023 1.92152 A5 1.90007 -0.00003 -0.00010 -0.00009 -0.00019 1.89988 A6 1.89030 -0.00006 -0.00031 0.00005 -0.00026 1.89004 A7 1.92131 0.00004 0.00015 0.00008 0.00023 1.92154 A8 1.92381 0.00004 0.00015 0.00009 0.00023 1.92404 A9 1.89029 -0.00006 -0.00030 0.00004 -0.00026 1.89002 A10 1.92467 0.00002 0.00016 -0.00004 0.00012 1.92479 A11 1.90005 -0.00003 -0.00012 -0.00008 -0.00020 1.89986 A12 1.90311 -0.00002 -0.00006 -0.00009 -0.00014 1.90297 A13 1.92532 0.00001 0.00003 0.00013 0.00016 1.92548 A14 1.91861 0.00004 0.00008 0.00012 0.00020 1.91881 A15 1.90371 -0.00001 0.00004 -0.00015 -0.00011 1.90360 A16 1.91860 0.00004 0.00008 0.00012 0.00020 1.91880 A17 1.90378 -0.00001 0.00003 -0.00015 -0.00012 1.90366 A18 1.89339 -0.00007 -0.00027 -0.00008 -0.00034 1.89304 A19 1.89743 0.00005 0.00018 0.00017 0.00034 1.89777 A20 1.92603 0.00010 0.00048 -0.00023 0.00026 1.92629 A21 1.88114 -0.00004 -0.00031 0.00011 -0.00020 1.88094 A22 1.92604 0.00010 0.00048 -0.00022 0.00026 1.92630 A23 1.88109 -0.00003 -0.00029 0.00011 -0.00018 1.88091 A24 1.95043 -0.00018 -0.00056 0.00008 -0.00048 1.94995 A25 1.91372 0.00001 0.00005 -0.00004 0.00001 1.91373 A26 1.91087 0.00002 0.00032 -0.00008 0.00025 1.91111 A27 1.92190 -0.00002 -0.00022 -0.00007 -0.00029 1.92161 A28 1.91088 0.00002 0.00033 -0.00007 0.00025 1.91113 A29 1.92194 -0.00003 -0.00023 -0.00010 -0.00033 1.92161 A30 1.88426 0.00001 -0.00024 0.00036 0.00012 1.88438 A31 3.12365 0.00003 0.00020 0.00006 0.00025 3.12390 A32 3.13161 0.00001 0.00001 0.00005 0.00006 3.13167 D1 1.05028 -0.00002 0.00089 0.00098 0.00187 1.05216 D2 -3.13617 0.00002 0.00152 0.00082 0.00235 -3.13382 D3 -1.06707 0.00003 0.00130 0.00117 0.00247 -1.06460 D4 -3.13235 -0.00002 0.00099 0.00082 0.00181 -3.13053 D5 -1.03561 0.00002 0.00162 0.00066 0.00228 -1.03333 D6 1.03349 0.00003 0.00140 0.00101 0.00241 1.03590 D7 -1.04343 -0.00002 0.00094 0.00089 0.00183 -1.04160 D8 1.05331 0.00002 0.00157 0.00073 0.00230 1.05561 D9 3.12241 0.00003 0.00134 0.00108 0.00242 3.12483 D10 1.04376 0.00002 -0.00089 -0.00102 -0.00190 1.04185 D11 -1.05297 -0.00002 -0.00151 -0.00086 -0.00237 -1.05534 D12 -3.12211 -0.00002 -0.00128 -0.00119 -0.00247 -3.12458 D13 3.13268 0.00002 -0.00095 -0.00094 -0.00189 3.13079 D14 1.03595 -0.00002 -0.00158 -0.00078 -0.00236 1.03359 D15 -1.03319 -0.00002 -0.00134 -0.00112 -0.00246 -1.03565 D16 -1.04995 0.00002 -0.00085 -0.00109 -0.00195 -1.05190 D17 3.13651 -0.00002 -0.00148 -0.00093 -0.00242 3.13409 D18 1.06737 -0.00003 -0.00125 -0.00127 -0.00252 1.06486 D19 1.04050 -0.00002 -0.00031 -0.00002 -0.00033 1.04017 D20 3.13897 0.00001 0.00015 -0.00016 -0.00001 3.13896 D21 -1.05183 -0.00001 -0.00009 -0.00011 -0.00019 -1.05202 D22 -3.13873 -0.00001 -0.00023 -0.00005 -0.00028 -3.13901 D23 -1.04026 0.00002 0.00023 -0.00019 0.00004 -1.04022 D24 1.05213 0.00000 -0.00001 -0.00014 -0.00014 1.05198 D25 -1.04910 -0.00002 -0.00027 -0.00004 -0.00031 -1.04941 D26 1.04938 0.00002 0.00019 -0.00017 0.00001 1.04939 D27 -3.14142 0.00000 -0.00005 -0.00012 -0.00017 3.14159 D28 -3.10809 -0.00003 0.00004 0.00006 0.00010 -3.10799 D29 1.06267 0.00000 0.00028 0.00021 0.00049 1.06316 D30 -1.02273 -0.00001 0.00016 0.00014 0.00031 -1.02243 D31 -1.06302 0.00000 -0.00007 0.00037 0.00030 -1.06272 D32 3.10773 0.00003 0.00017 0.00052 0.00070 3.10843 D33 1.02233 0.00001 0.00006 0.00045 0.00051 1.02284 D34 1.05602 -0.00001 -0.00001 0.00022 0.00021 1.05624 D35 -1.05641 0.00002 0.00023 0.00037 0.00061 -1.05580 D36 3.14138 0.00000 0.00012 0.00030 0.00042 -3.14139 Item Value Threshold Converged? Maximum Force 0.000283 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.004722 0.000006 NO RMS Displacement 0.001298 0.000004 NO Predicted change in Energy=-5.004280D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212021 0.096679 1.256902 2 1 0 0.877522 0.085213 1.269286 3 1 0 -0.579127 1.123413 1.243553 4 1 0 -0.604506 -0.430010 2.126457 5 6 0 -0.212003 -2.046586 0.019539 6 1 0 -0.604705 -2.536330 0.910322 7 1 0 -0.578884 -2.548336 -0.876428 8 1 0 0.877543 -2.051601 0.035936 9 6 0 -2.210056 -0.593930 -0.021758 10 1 0 -2.553111 0.441084 -0.024535 11 1 0 -2.553180 -1.109013 -0.919492 12 1 0 -2.581460 -1.106164 0.865478 13 6 0 -0.191189 0.106524 -1.235025 14 1 0 -0.592106 -0.415438 -2.108314 15 1 0 -0.591770 1.123928 -1.219417 16 6 0 1.267503 0.135487 -1.285756 17 7 0 2.426895 0.146825 -1.305750 18 7 0 -0.699008 -0.613236 0.011674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089674 0.000000 3 H 1.090471 1.788952 0.000000 4 H 1.089756 1.787905 1.786976 0.000000 5 C 2.474803 2.700648 3.417877 2.684489 0.000000 6 H 2.684595 3.032877 3.674971 2.432194 1.089752 7 H 3.417864 3.696051 4.239818 3.674953 1.090464 8 H 2.700558 2.467210 3.696071 3.032541 1.089681 9 C 2.470638 3.414845 2.685182 2.686910 2.470654 10 H 2.690984 3.683729 2.443405 3.030286 3.416318 11 H 3.416345 4.241066 3.682306 3.679155 2.691084 12 H 2.685942 3.680625 3.020478 2.440410 2.685952 13 C 2.492034 2.722898 2.707011 3.429031 2.492036 14 H 3.425115 3.717344 3.688258 4.234814 2.707929 15 H 2.707694 3.071057 2.463003 3.689140 3.425112 16 C 2.942042 2.585121 3.283816 3.932861 2.941798 17 N 3.678802 3.005855 4.060645 4.615428 3.678481 18 N 1.513846 2.134213 2.132568 2.124808 1.513845 6 7 8 9 10 6 H 0.000000 7 H 1.786977 0.000000 8 H 1.787896 1.788948 0.000000 9 C 2.686790 2.685309 3.414879 0.000000 10 H 3.679026 3.682380 4.241052 1.090389 0.000000 11 H 3.030183 2.443634 3.683908 1.090400 1.789902 12 H 2.440276 3.020664 3.680584 1.089731 1.785190 13 C 3.429021 2.706876 2.723056 2.457330 2.675049 14 H 3.689242 2.463123 3.071598 2.646382 2.986855 15 H 4.234789 3.688269 3.717361 2.646558 2.396013 16 C 3.932751 3.283231 2.585013 3.771360 4.034992 17 N 4.615289 4.059916 3.005610 4.868127 5.150588 18 N 2.124794 2.132549 2.134243 1.511541 2.133214 11 12 13 14 15 11 H 0.000000 12 H 1.785197 0.000000 13 C 2.675087 3.405307 0.000000 14 H 2.395862 3.643909 1.093532 0.000000 15 H 2.987157 3.644031 1.093535 1.777578 0.000000 16 C 4.034916 4.580832 1.459862 2.106720 2.106730 17 N 5.150482 5.600699 2.619349 3.174053 3.174038 18 N 2.133265 2.124991 1.526497 2.131878 2.131859 16 17 18 16 C 0.000000 17 N 1.159619 0.000000 18 N 2.472059 3.476286 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): 4.4767302 1.7564037 1.7396698 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9059160028 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000021 -0.000436 0.000401 Rot= 1.000000 0.000025 0.000109 0.000102 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761518 A.U. after 7 cycles NFock= 7 Conv=0.89D-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 0.000012131 0.000016938 0.000037274 2 1 -0.000005451 -0.000001930 -0.000001275 3 1 0.000002331 -0.000006081 -0.000005227 4 1 0.000000942 0.000002741 -0.000013637 5 6 0.000012520 -0.000044824 0.000006601 6 1 0.000000233 0.000010484 -0.000009014 7 1 0.000001956 0.000007781 0.000003001 8 1 -0.000007442 0.000000477 0.000001918 9 6 -0.000050680 0.000004645 -0.000006113 10 1 0.000005538 -0.000007220 -0.000003268 11 1 0.000005409 0.000006040 0.000005658 12 1 0.000015024 0.000005094 -0.000007530 13 6 -0.000034753 -0.000023411 0.000037776 14 1 0.000001309 0.000002942 -0.000000820 15 1 0.000001552 -0.000000840 -0.000004115 16 6 0.000031748 0.000000863 0.000007990 17 7 -0.000022341 0.000000514 -0.000003237 18 7 0.000029972 0.000025786 -0.000045983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050680 RMS 0.000017351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046829 RMS 0.000008773 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.02D-07 DEPred=-5.00D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.73D-03 DXMaxT set to 3.12D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00289 0.04690 Eigenvalues --- 0.04826 0.04843 0.04908 0.05393 0.05526 Eigenvalues --- 0.05788 0.05801 0.05813 0.05869 0.05893 Eigenvalues --- 0.05895 0.06265 0.13883 0.14269 0.14527 Eigenvalues --- 0.15843 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16019 0.16251 Eigenvalues --- 0.22753 0.28429 0.29131 0.30010 0.30617 Eigenvalues --- 0.34233 0.34314 0.34639 0.34671 0.34676 Eigenvalues --- 0.34682 0.34737 0.34748 0.34752 0.34765 Eigenvalues --- 0.34898 0.38101 1.25483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.33550562D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93694 0.03567 0.02532 0.00207 Iteration 1 RMS(Cart)= 0.00029904 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 -0.00001 -0.00001 0.00000 -0.00001 2.05918 R2 2.06069 -0.00001 -0.00001 0.00000 -0.00001 2.06068 R3 2.05934 -0.00001 -0.00001 -0.00002 -0.00003 2.05931 R4 2.86075 0.00002 -0.00001 0.00009 0.00009 2.86084 R5 2.05933 -0.00001 -0.00001 -0.00002 -0.00003 2.05930 R6 2.06068 -0.00001 -0.00001 0.00000 -0.00001 2.06066 R7 2.05920 -0.00001 -0.00001 0.00000 -0.00001 2.05919 R8 2.86075 0.00003 -0.00001 0.00011 0.00010 2.86085 R9 2.06054 -0.00001 -0.00001 -0.00001 -0.00002 2.06052 R10 2.06056 -0.00001 -0.00001 -0.00001 -0.00002 2.06054 R11 2.05929 -0.00001 -0.00001 -0.00002 -0.00003 2.05926 R12 2.85640 0.00002 -0.00001 0.00010 0.00010 2.85650 R13 2.06648 0.00000 -0.00001 0.00001 0.00000 2.06648 R14 2.06648 0.00000 -0.00001 0.00001 0.00000 2.06648 R15 2.75874 0.00001 -0.00001 0.00003 0.00002 2.75875 R16 2.88466 -0.00005 0.00004 -0.00021 -0.00018 2.88448 R17 2.19136 -0.00002 -0.00001 0.00000 -0.00001 2.19135 A1 1.92480 0.00000 0.00001 0.00001 0.00002 1.92482 A2 1.92406 0.00000 0.00000 0.00003 0.00004 1.92410 A3 1.90293 0.00000 0.00000 -0.00001 -0.00002 1.90292 A4 1.92152 0.00001 0.00000 0.00004 0.00005 1.92157 A5 1.89988 0.00000 0.00000 -0.00004 -0.00004 1.89984 A6 1.89004 -0.00001 -0.00002 -0.00004 -0.00005 1.88998 A7 1.92154 0.00001 0.00000 0.00004 0.00004 1.92158 A8 1.92404 0.00000 0.00000 0.00003 0.00003 1.92408 A9 1.89002 -0.00001 -0.00002 -0.00004 -0.00006 1.88996 A10 1.92479 0.00000 0.00001 0.00001 0.00002 1.92482 A11 1.89986 -0.00001 0.00000 -0.00004 -0.00005 1.89981 A12 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A13 1.92548 0.00000 0.00000 0.00003 0.00003 1.92550 A14 1.91881 0.00001 0.00000 0.00006 0.00006 1.91887 A15 1.90360 0.00000 0.00001 -0.00002 -0.00001 1.90359 A16 1.91880 0.00001 0.00000 0.00006 0.00006 1.91886 A17 1.90366 0.00000 0.00000 -0.00002 -0.00001 1.90365 A18 1.89304 -0.00002 -0.00001 -0.00011 -0.00012 1.89293 A19 1.89777 0.00000 0.00000 -0.00001 -0.00001 1.89776 A20 1.92629 0.00000 0.00003 -0.00002 0.00002 1.92630 A21 1.88094 0.00000 -0.00002 0.00004 0.00002 1.88096 A22 1.92630 0.00000 0.00003 -0.00006 -0.00003 1.92627 A23 1.88091 0.00000 -0.00002 0.00003 0.00001 1.88092 A24 1.94995 0.00000 -0.00002 0.00002 0.00000 1.94995 A25 1.91373 0.00000 0.00000 0.00001 0.00001 1.91374 A26 1.91111 0.00000 0.00001 0.00000 0.00001 1.91112 A27 1.92161 0.00000 0.00000 -0.00001 -0.00001 1.92160 A28 1.91113 0.00000 0.00001 -0.00001 0.00001 1.91114 A29 1.92161 0.00000 0.00000 0.00003 0.00003 1.92165 A30 1.88438 -0.00001 -0.00003 -0.00002 -0.00005 1.88433 A31 3.12390 0.00001 -0.00001 0.00020 0.00019 3.12410 A32 3.13167 0.00000 -0.00001 0.00007 0.00007 3.13174 D1 1.05216 0.00000 -0.00003 -0.00020 -0.00024 1.05192 D2 -3.13382 0.00000 -0.00001 -0.00021 -0.00022 -3.13404 D3 -1.06460 0.00000 -0.00004 -0.00024 -0.00028 -1.06488 D4 -3.13053 0.00000 -0.00002 -0.00022 -0.00024 -3.13077 D5 -1.03333 0.00000 0.00001 -0.00023 -0.00022 -1.03355 D6 1.03590 0.00000 -0.00002 -0.00026 -0.00028 1.03561 D7 -1.04160 0.00000 -0.00003 -0.00021 -0.00024 -1.04184 D8 1.05561 0.00000 0.00000 -0.00022 -0.00022 1.05539 D9 3.12483 0.00000 -0.00003 -0.00025 -0.00028 3.12455 D10 1.04185 0.00000 0.00004 0.00034 0.00038 1.04223 D11 -1.05534 0.00000 0.00001 0.00035 0.00036 -1.05499 D12 -3.12458 0.00000 0.00004 0.00036 0.00039 -3.12419 D13 3.13079 0.00000 0.00003 0.00034 0.00037 3.13116 D14 1.03359 0.00000 0.00000 0.00034 0.00035 1.03394 D15 -1.03565 0.00000 0.00003 0.00036 0.00039 -1.03526 D16 -1.05190 0.00000 0.00004 0.00033 0.00037 -1.05153 D17 3.13409 0.00000 0.00002 0.00033 0.00035 3.13444 D18 1.06486 0.00000 0.00004 0.00034 0.00039 1.06524 D19 1.04017 0.00000 -0.00001 0.00007 0.00007 1.04023 D20 3.13896 0.00000 0.00001 0.00007 0.00009 3.13905 D21 -1.05202 0.00000 0.00000 0.00010 0.00010 -1.05192 D22 -3.13901 0.00000 0.00000 0.00008 0.00008 -3.13893 D23 -1.04022 0.00000 0.00002 0.00008 0.00010 -1.04012 D24 1.05198 0.00000 0.00001 0.00011 0.00012 1.05210 D25 -1.04941 0.00000 0.00000 0.00008 0.00007 -1.04933 D26 1.04939 0.00000 0.00002 0.00008 0.00010 1.04948 D27 3.14159 0.00000 0.00001 0.00010 0.00011 -3.14149 D28 -3.10799 0.00000 0.00000 -0.00040 -0.00040 -3.10839 D29 1.06316 0.00000 -0.00001 -0.00043 -0.00043 1.06273 D30 -1.02243 0.00000 0.00000 -0.00043 -0.00043 -1.02286 D31 -1.06272 0.00000 -0.00002 -0.00038 -0.00040 -1.06313 D32 3.10843 0.00000 -0.00003 -0.00040 -0.00043 3.10799 D33 1.02284 0.00000 -0.00003 -0.00040 -0.00043 1.02241 D34 1.05624 0.00000 -0.00001 -0.00042 -0.00044 1.05580 D35 -1.05580 0.00000 -0.00002 -0.00045 -0.00046 -1.05627 D36 -3.14139 0.00000 -0.00002 -0.00045 -0.00046 3.14133 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.001414 0.000006 NO RMS Displacement 0.000299 0.000004 NO Predicted change in Energy=-1.921271D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211854 0.096644 1.256868 2 1 0 0.877681 0.084874 1.269295 3 1 0 -0.578693 1.123464 1.243349 4 1 0 -0.604552 -0.429874 2.126408 5 6 0 -0.212079 -2.046731 0.019517 6 1 0 -0.605108 -2.536472 0.910138 7 1 0 -0.578763 -2.548317 -0.876614 8 1 0 0.877455 -2.051835 0.036231 9 6 0 -2.210081 -0.593847 -0.021725 10 1 0 -2.553022 0.441193 -0.024594 11 1 0 -2.553272 -1.109001 -0.919380 12 1 0 -2.581373 -1.105962 0.865606 13 6 0 -0.191255 0.106393 -1.235014 14 1 0 -0.591908 -0.415794 -2.108291 15 1 0 -0.592127 1.123686 -1.219605 16 6 0 1.267444 0.135805 -1.285552 17 7 0 2.426825 0.147573 -1.305616 18 7 0 -0.698982 -0.613291 0.011650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 H 1.090464 1.788957 0.000000 4 H 1.089740 1.787910 1.786987 0.000000 5 C 2.474892 2.700603 3.417939 2.684632 0.000000 6 H 2.684804 3.033004 3.675168 2.432502 1.089735 7 H 3.417921 3.695923 4.239837 3.675133 1.090457 8 H 2.700465 2.466976 3.695947 3.032481 1.089674 9 C 2.470726 3.414918 2.685330 2.686835 2.470746 10 H 2.691082 3.683861 2.443594 3.030198 3.416390 11 H 3.416411 4.241116 3.682425 3.679068 2.691105 12 H 2.685883 3.680504 3.020556 2.440192 2.685976 13 C 2.491986 2.722986 2.706811 3.428929 2.492032 14 H 3.425102 3.717317 3.688221 4.234741 2.707728 15 H 2.707830 3.071496 2.462991 3.689107 3.425114 16 C 2.941727 2.584908 3.283143 3.932662 2.942050 17 N 3.678525 3.005652 4.059892 4.615352 3.678962 18 N 1.513892 2.134238 2.132573 2.124796 1.513898 6 7 8 9 10 6 H 0.000000 7 H 1.786985 0.000000 8 H 1.787898 1.788952 0.000000 9 C 2.686651 2.685514 3.414962 0.000000 10 H 3.678937 3.682500 4.241115 1.090378 0.000000 11 H 3.029876 2.443797 3.684021 1.090389 1.789900 12 H 2.440074 3.020954 3.680493 1.089713 1.785203 13 C 3.428948 2.706677 2.723261 2.457248 2.674912 14 H 3.688951 2.462692 3.071584 2.646497 2.987003 15 H 4.234705 3.688011 3.717624 2.646246 2.395612 16 C 3.933010 3.283325 2.585531 3.771317 4.034754 17 N 4.615873 4.060224 3.006409 4.868160 5.150350 18 N 2.124786 2.132555 2.134284 1.511592 2.133240 11 12 13 14 15 11 H 0.000000 12 H 1.785209 0.000000 13 C 2.675057 3.405155 0.000000 14 H 2.396037 3.643949 1.093533 0.000000 15 H 2.986824 3.643699 1.093536 1.777572 0.000000 16 C 4.035033 4.580705 1.459870 2.106739 2.106718 17 N 5.150681 5.600679 2.619355 3.174022 3.173998 18 N 2.133292 2.124938 1.526403 2.131811 2.131783 16 17 18 16 C 0.000000 17 N 1.159614 0.000000 18 N 2.471985 3.476316 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): 4.4766139 1.7563851 1.7396685 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9052210795 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000084 0.000150 0.000099 Rot= 1.000000 -0.000025 0.000002 -0.000037 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761534 A.U. after 6 cycles NFock= 6 Conv=0.67D-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 -0.000001515 0.000000261 0.000013218 2 1 -0.000004372 -0.000000101 -0.000000533 3 1 0.000000844 -0.000001989 -0.000000792 4 1 -0.000000270 0.000001100 -0.000001890 5 6 -0.000000837 -0.000008270 0.000003232 6 1 0.000000581 0.000001585 -0.000001010 7 1 0.000000150 0.000001598 0.000002336 8 1 -0.000002160 0.000002273 -0.000000497 9 6 -0.000012136 -0.000004086 0.000005935 10 1 0.000002491 -0.000002296 -0.000000751 11 1 0.000002427 0.000002255 0.000000665 12 1 -0.000001040 0.000001551 -0.000003067 13 6 -0.000015607 -0.000012469 0.000023345 14 1 0.000003884 0.000004845 -0.000002997 15 1 0.000004078 0.000000275 -0.000005623 16 6 0.000019905 -0.000000901 -0.000011543 17 7 -0.000010814 -0.000001477 0.000002975 18 7 0.000014390 0.000015848 -0.000023003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023345 RMS 0.000007733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011388 RMS 0.000003440 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.54D-08 DEPred=-1.92D-08 R= 8.03D-01 Trust test= 8.03D-01 RLast= 1.93D-03 DXMaxT set to 3.12D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00250 0.00378 0.04675 Eigenvalues --- 0.04768 0.04831 0.04984 0.05478 0.05709 Eigenvalues --- 0.05796 0.05813 0.05869 0.05874 0.05895 Eigenvalues --- 0.05944 0.06277 0.12577 0.14256 0.14635 Eigenvalues --- 0.14680 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16075 0.16745 Eigenvalues --- 0.20623 0.27712 0.29236 0.29415 0.31025 Eigenvalues --- 0.34161 0.34314 0.34392 0.34670 0.34674 Eigenvalues --- 0.34679 0.34713 0.34747 0.34750 0.34770 Eigenvalues --- 0.34840 0.38345 1.25438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.68704604D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88784 0.16108 -0.03334 -0.01536 -0.00023 Iteration 1 RMS(Cart)= 0.00025834 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00001 -0.00002 -0.00001 2.05917 R2 2.06068 0.00000 0.00001 -0.00002 -0.00001 2.06067 R3 2.05931 0.00000 0.00001 -0.00002 -0.00001 2.05930 R4 2.86084 0.00001 0.00000 0.00005 0.00005 2.86089 R5 2.05930 0.00000 0.00001 -0.00002 -0.00001 2.05929 R6 2.06066 0.00000 0.00001 -0.00002 -0.00001 2.06066 R7 2.05919 0.00000 0.00001 -0.00002 -0.00001 2.05918 R8 2.86085 0.00000 0.00000 0.00004 0.00004 2.86089 R9 2.06052 0.00000 0.00001 -0.00002 -0.00001 2.06050 R10 2.06054 0.00000 0.00001 -0.00002 -0.00001 2.06052 R11 2.05926 0.00000 0.00001 -0.00003 -0.00002 2.05924 R12 2.85650 0.00001 0.00000 0.00006 0.00006 2.85655 R13 2.06648 0.00000 0.00001 -0.00001 0.00000 2.06648 R14 2.06648 0.00000 0.00001 -0.00001 0.00000 2.06648 R15 2.75875 0.00001 0.00000 0.00003 0.00003 2.75878 R16 2.88448 -0.00001 0.00000 -0.00011 -0.00011 2.88438 R17 2.19135 -0.00001 0.00001 -0.00002 -0.00001 2.19134 A1 1.92482 0.00000 0.00000 0.00001 0.00000 1.92483 A2 1.92410 0.00000 0.00000 0.00002 0.00002 1.92411 A3 1.90292 0.00000 0.00000 -0.00001 -0.00001 1.90291 A4 1.92157 0.00000 0.00000 0.00002 0.00002 1.92159 A5 1.89984 0.00000 0.00000 -0.00001 -0.00002 1.89982 A6 1.88998 0.00000 0.00001 -0.00002 -0.00002 1.88996 A7 1.92158 0.00000 0.00000 0.00002 0.00002 1.92161 A8 1.92408 0.00000 0.00000 0.00002 0.00002 1.92410 A9 1.88996 0.00000 0.00001 -0.00002 -0.00001 1.88995 A10 1.92482 0.00000 0.00000 0.00001 0.00001 1.92483 A11 1.89981 0.00000 0.00000 -0.00002 -0.00002 1.89980 A12 1.90297 0.00000 -0.00001 -0.00002 -0.00002 1.90294 A13 1.92550 0.00000 0.00001 0.00000 0.00001 1.92551 A14 1.91887 0.00000 0.00000 0.00002 0.00002 1.91889 A15 1.90359 0.00000 -0.00001 -0.00001 -0.00002 1.90357 A16 1.91886 0.00000 0.00000 0.00002 0.00002 1.91889 A17 1.90365 0.00000 -0.00001 -0.00001 -0.00002 1.90363 A18 1.89293 0.00000 0.00001 -0.00003 -0.00002 1.89291 A19 1.89776 -0.00001 0.00001 -0.00005 -0.00004 1.89772 A20 1.92630 -0.00001 -0.00001 -0.00005 -0.00006 1.92624 A21 1.88096 0.00001 0.00000 0.00003 0.00004 1.88099 A22 1.92627 -0.00001 -0.00001 -0.00001 -0.00002 1.92625 A23 1.88092 0.00001 0.00000 0.00005 0.00006 1.88097 A24 1.94995 0.00001 0.00001 0.00003 0.00003 1.94998 A25 1.91374 0.00000 0.00000 -0.00001 -0.00002 1.91372 A26 1.91112 0.00000 -0.00001 -0.00001 -0.00002 1.91110 A27 1.92160 0.00000 0.00000 0.00005 0.00005 1.92165 A28 1.91114 0.00000 -0.00001 -0.00001 -0.00002 1.91112 A29 1.92165 0.00000 -0.00001 0.00001 0.00000 1.92165 A30 1.88433 0.00000 0.00002 -0.00002 0.00001 1.88434 A31 3.12410 0.00000 -0.00002 0.00002 0.00000 3.12409 A32 3.13174 0.00000 -0.00001 0.00002 0.00001 3.13175 D1 1.05192 0.00000 0.00007 -0.00011 -0.00004 1.05188 D2 -3.13404 0.00000 0.00006 -0.00014 -0.00009 -3.13412 D3 -1.06488 0.00000 0.00008 -0.00014 -0.00006 -1.06494 D4 -3.13077 0.00000 0.00006 -0.00011 -0.00005 -3.13082 D5 -1.03355 0.00000 0.00005 -0.00015 -0.00010 -1.03364 D6 1.03561 0.00000 0.00007 -0.00014 -0.00007 1.03554 D7 -1.04184 0.00000 0.00007 -0.00011 -0.00005 -1.04188 D8 1.05539 0.00000 0.00005 -0.00014 -0.00009 1.05530 D9 3.12455 0.00000 0.00008 -0.00014 -0.00007 3.12448 D10 1.04223 0.00000 -0.00009 -0.00002 -0.00011 1.04212 D11 -1.05499 0.00000 -0.00007 0.00001 -0.00006 -1.05505 D12 -3.12419 0.00000 -0.00009 0.00003 -0.00006 -3.12425 D13 3.13116 0.00000 -0.00008 -0.00002 -0.00010 3.13106 D14 1.03394 0.00000 -0.00007 0.00002 -0.00005 1.03389 D15 -1.03526 0.00000 -0.00009 0.00004 -0.00005 -1.03531 D16 -1.05153 0.00000 -0.00009 -0.00002 -0.00011 -1.05164 D17 3.13444 0.00000 -0.00008 0.00001 -0.00006 3.13438 D18 1.06524 0.00000 -0.00010 0.00003 -0.00006 1.06518 D19 1.04023 0.00000 -0.00001 -0.00004 -0.00005 1.04018 D20 3.13905 0.00000 -0.00002 -0.00008 -0.00010 3.13895 D21 -1.05192 0.00000 -0.00002 -0.00009 -0.00010 -1.05202 D22 -3.13893 0.00000 -0.00001 -0.00006 -0.00007 -3.13900 D23 -1.04012 0.00000 -0.00002 -0.00009 -0.00011 -1.04023 D24 1.05210 0.00000 -0.00002 -0.00010 -0.00012 1.05198 D25 -1.04933 0.00000 -0.00001 -0.00005 -0.00006 -1.04939 D26 1.04948 0.00000 -0.00002 -0.00009 -0.00011 1.04938 D27 -3.14149 0.00000 -0.00002 -0.00009 -0.00011 3.14159 D28 -3.10839 0.00000 0.00005 0.00039 0.00044 -3.10796 D29 1.06273 0.00000 0.00006 0.00037 0.00043 1.06315 D30 -1.02286 0.00000 0.00005 0.00039 0.00044 -1.02241 D31 -1.06313 0.00000 0.00006 0.00038 0.00044 -1.06269 D32 3.10799 0.00000 0.00007 0.00036 0.00043 3.10842 D33 1.02241 0.00000 0.00007 0.00038 0.00045 1.02286 D34 1.05580 0.00000 0.00006 0.00041 0.00047 1.05627 D35 -1.05627 0.00000 0.00007 0.00039 0.00046 -1.05581 D36 3.14133 0.00000 0.00007 0.00041 0.00048 -3.14137 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001188 0.000006 NO RMS Displacement 0.000258 0.000004 NO Predicted change in Energy=-6.397512D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211984 0.096710 1.256968 2 1 0 0.877544 0.084972 1.269499 3 1 0 -0.578855 1.123512 1.243415 4 1 0 -0.604763 -0.429847 2.126439 5 6 0 -0.211948 -2.046649 0.019544 6 1 0 -0.604928 -2.536391 0.910176 7 1 0 -0.578606 -2.548256 -0.876580 8 1 0 0.877583 -2.051644 0.036236 9 6 0 -2.210098 -0.593924 -0.021774 10 1 0 -2.553119 0.441082 -0.024552 11 1 0 -2.553177 -1.109007 -0.919505 12 1 0 -2.581357 -1.106174 0.865482 13 6 0 -0.191262 0.106478 -1.234929 14 1 0 -0.592178 -0.415446 -2.108242 15 1 0 -0.591822 1.123891 -1.219358 16 6 0 1.267450 0.135484 -1.285761 17 7 0 2.426824 0.146945 -1.306052 18 7 0 -0.698968 -0.613226 0.011664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089663 0.000000 3 H 1.090460 1.788951 0.000000 4 H 1.089732 1.787910 1.786989 0.000000 5 C 2.474915 2.700590 3.417953 2.684652 0.000000 6 H 2.684751 3.032884 3.675136 2.432452 1.089728 7 H 3.417935 3.695932 4.239842 3.675114 1.090452 8 H 2.700512 2.466996 3.695959 3.032577 1.089670 9 C 2.470752 3.414941 2.685376 2.686790 2.470773 10 H 2.691060 3.683861 2.443598 3.030078 3.416406 11 H 3.416427 4.241129 3.682433 3.679042 2.691159 12 H 2.685911 3.680496 3.020653 2.440154 2.685927 13 C 2.492003 2.723043 2.706802 3.428910 2.492004 14 H 3.425126 3.717476 3.688112 4.234724 2.707927 15 H 2.707687 3.071286 2.462807 3.688987 3.425128 16 C 2.942057 2.585329 3.283561 3.932923 2.941792 17 N 3.678982 3.006255 4.060490 4.615757 3.678611 18 N 1.513917 2.134249 2.132580 2.124800 1.513919 6 7 8 9 10 6 H 0.000000 7 H 1.786989 0.000000 8 H 1.787900 1.788950 0.000000 9 C 2.686686 2.685492 3.414979 0.000000 10 H 3.678928 3.682498 4.241119 1.090371 0.000000 11 H 3.029990 2.443811 3.684036 1.090382 1.789892 12 H 2.440039 3.020826 3.680465 1.089705 1.785205 13 C 3.428899 2.706669 2.723193 2.457236 2.674947 14 H 3.689094 2.462936 3.071828 2.646293 2.986752 15 H 4.234708 3.688134 3.717485 2.646491 2.395929 16 C 3.932792 3.282957 2.585189 3.771344 4.034945 17 N 4.615570 4.059700 3.005941 4.868193 5.150592 18 N 2.124790 2.132558 2.134283 1.511624 2.133250 11 12 13 14 15 11 H 0.000000 12 H 1.785212 0.000000 13 C 2.674984 3.405114 0.000000 14 H 2.395754 3.643758 1.093532 0.000000 15 H 2.987082 3.643898 1.093536 1.777547 0.000000 16 C 4.034859 4.580706 1.459885 2.106707 2.106715 17 N 5.150461 5.600691 2.619364 3.173983 3.173983 18 N 2.133300 2.124945 1.526346 2.131788 2.131776 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471978 3.476321 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): 4.4765822 1.7563625 1.7396482 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9043733035 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000071 -0.000131 -0.000148 Rot= 1.000000 0.000026 -0.000020 0.000029 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761537 A.U. after 6 cycles NFock= 6 Conv=0.39D-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 -0.000003150 -0.000002649 -0.000006292 2 1 0.000001065 -0.000000320 -0.000000997 3 1 -0.000000363 0.000000350 0.000000692 4 1 -0.000000319 -0.000000212 0.000002374 5 6 -0.000004028 0.000003944 0.000002066 6 1 -0.000001404 -0.000001730 0.000001619 7 1 -0.000000349 -0.000001118 0.000000099 8 1 -0.000001074 -0.000000414 0.000000488 9 6 0.000006978 -0.000001861 0.000004193 10 1 0.000000242 0.000002041 -0.000000783 11 1 -0.000000095 -0.000000596 -0.000000926 12 1 -0.000004325 0.000000347 0.000000679 13 6 0.000000436 -0.000001676 0.000002307 14 1 0.000001741 0.000001057 -0.000001465 15 1 0.000001225 -0.000000129 -0.000002244 16 6 0.000002697 0.000004773 -0.000002343 17 7 0.000000719 -0.000001643 0.000002395 18 7 0.000000004 -0.000000162 -0.000001862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006978 RMS 0.000002261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005599 RMS 0.000001828 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.29D-09 DEPred=-6.40D-09 R= 5.14D-01 Trust test= 5.14D-01 RLast= 1.43D-03 DXMaxT set to 3.12D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00301 0.00487 0.04512 Eigenvalues --- 0.04827 0.04910 0.05005 0.05407 0.05728 Eigenvalues --- 0.05800 0.05814 0.05838 0.05871 0.05894 Eigenvalues --- 0.05940 0.06280 0.11096 0.14213 0.14601 Eigenvalues --- 0.14940 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16079 0.16128 0.16721 Eigenvalues --- 0.20823 0.28072 0.29241 0.29458 0.30935 Eigenvalues --- 0.34262 0.34315 0.34497 0.34672 0.34679 Eigenvalues --- 0.34681 0.34728 0.34748 0.34758 0.34806 Eigenvalues --- 0.34892 0.38132 1.25423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.14485611D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.64022 0.35683 0.02868 -0.01313 -0.01260 Iteration 1 RMS(Cart)= 0.00013660 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00001 -0.00001 0.00000 2.05917 R2 2.06067 0.00000 0.00001 -0.00001 0.00000 2.06067 R3 2.05930 0.00000 0.00001 -0.00001 0.00000 2.05930 R4 2.86089 -0.00001 -0.00001 0.00000 -0.00001 2.86088 R5 2.05929 0.00000 0.00001 -0.00001 0.00000 2.05929 R6 2.06066 0.00000 0.00001 -0.00001 0.00000 2.06066 R7 2.05918 0.00000 0.00001 -0.00001 0.00000 2.05918 R8 2.86089 0.00000 -0.00001 0.00000 -0.00001 2.86089 R9 2.06050 0.00000 0.00001 -0.00001 0.00000 2.06050 R10 2.06052 0.00000 0.00001 -0.00001 0.00000 2.06053 R11 2.05924 0.00000 0.00001 -0.00001 0.00000 2.05925 R12 2.85655 0.00000 -0.00002 0.00001 0.00000 2.85655 R13 2.06648 0.00000 0.00001 -0.00001 0.00000 2.06648 R14 2.06648 0.00000 0.00000 -0.00001 0.00000 2.06648 R15 2.75878 0.00000 -0.00001 0.00002 0.00001 2.75879 R16 2.88438 0.00001 0.00003 -0.00003 0.00000 2.88438 R17 2.19134 0.00000 0.00001 -0.00001 0.00000 2.19134 A1 1.92483 0.00000 0.00000 0.00000 0.00000 1.92482 A2 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A3 1.90291 0.00000 0.00000 -0.00001 -0.00001 1.90290 A4 1.92159 0.00000 -0.00001 0.00000 0.00000 1.92159 A5 1.89982 0.00000 0.00000 0.00000 0.00001 1.89983 A6 1.88996 0.00000 0.00001 0.00000 0.00001 1.88997 A7 1.92161 0.00000 -0.00001 0.00000 0.00000 1.92160 A8 1.92410 0.00000 0.00000 0.00000 0.00000 1.92409 A9 1.88995 0.00000 0.00001 0.00000 0.00001 1.88996 A10 1.92483 0.00000 0.00000 0.00000 0.00000 1.92482 A11 1.89980 0.00000 0.00000 0.00000 0.00001 1.89980 A12 1.90294 0.00000 0.00000 -0.00001 0.00000 1.90294 A13 1.92551 0.00000 0.00000 -0.00001 0.00000 1.92550 A14 1.91889 0.00000 0.00000 0.00000 -0.00001 1.91888 A15 1.90357 0.00000 0.00000 0.00000 -0.00001 1.90356 A16 1.91889 0.00000 0.00000 0.00000 -0.00001 1.91888 A17 1.90363 0.00000 0.00000 0.00000 0.00000 1.90362 A18 1.89291 0.00001 0.00001 0.00002 0.00003 1.89294 A19 1.89772 0.00000 0.00002 -0.00003 -0.00002 1.89771 A20 1.92624 0.00000 0.00001 -0.00002 -0.00001 1.92623 A21 1.88099 0.00000 -0.00001 0.00003 0.00002 1.88101 A22 1.92625 0.00000 0.00000 -0.00002 -0.00002 1.92623 A23 1.88097 0.00000 -0.00002 0.00003 0.00001 1.88098 A24 1.94998 0.00000 0.00000 0.00001 0.00001 1.95000 A25 1.91372 0.00000 0.00000 -0.00002 -0.00001 1.91371 A26 1.91110 0.00000 0.00000 -0.00001 -0.00001 1.91109 A27 1.92165 0.00000 -0.00001 0.00001 -0.00001 1.92164 A28 1.91112 0.00000 0.00000 -0.00001 -0.00001 1.91111 A29 1.92165 0.00000 0.00000 0.00001 0.00002 1.92166 A30 1.88434 0.00000 0.00001 0.00001 0.00002 1.88436 A31 3.12409 0.00000 -0.00001 -0.00005 -0.00005 3.12404 A32 3.13175 0.00000 -0.00001 -0.00001 -0.00002 3.13173 D1 1.05188 0.00000 0.00002 0.00011 0.00013 1.05201 D2 -3.13412 0.00000 0.00002 0.00008 0.00010 -3.13402 D3 -1.06494 0.00000 0.00003 0.00009 0.00012 -1.06482 D4 -3.13082 0.00000 0.00002 0.00010 0.00013 -3.13070 D5 -1.03364 0.00000 0.00002 0.00008 0.00010 -1.03354 D6 1.03554 0.00000 0.00003 0.00009 0.00012 1.03566 D7 -1.04188 0.00000 0.00002 0.00011 0.00013 -1.04175 D8 1.05530 0.00000 0.00002 0.00008 0.00011 1.05540 D9 3.12448 0.00000 0.00003 0.00009 0.00012 3.12461 D10 1.04212 0.00000 0.00003 -0.00008 -0.00005 1.04207 D11 -1.05505 0.00000 0.00003 -0.00005 -0.00003 -1.05508 D12 -3.12425 0.00000 0.00002 -0.00007 -0.00005 -3.12430 D13 3.13106 0.00000 0.00003 -0.00008 -0.00005 3.13101 D14 1.03389 0.00000 0.00003 -0.00005 -0.00002 1.03386 D15 -1.03531 0.00000 0.00001 -0.00007 -0.00005 -1.03536 D16 -1.05164 0.00000 0.00003 -0.00008 -0.00005 -1.05169 D17 3.13438 0.00000 0.00003 -0.00005 -0.00003 3.13435 D18 1.06518 0.00000 0.00001 -0.00007 -0.00005 1.06512 D19 1.04018 0.00000 0.00002 0.00003 0.00006 1.04024 D20 3.13895 0.00000 0.00003 0.00000 0.00003 3.13898 D21 -1.05202 0.00000 0.00004 0.00002 0.00006 -1.05196 D22 -3.13900 0.00000 0.00003 0.00002 0.00005 -3.13895 D23 -1.04023 0.00000 0.00003 -0.00001 0.00002 -1.04021 D24 1.05198 0.00000 0.00004 0.00001 0.00005 1.05203 D25 -1.04939 0.00000 0.00003 0.00003 0.00005 -1.04934 D26 1.04938 0.00000 0.00003 0.00000 0.00003 1.04940 D27 3.14159 0.00000 0.00004 0.00001 0.00005 -3.14154 D28 -3.10796 0.00000 -0.00015 -0.00006 -0.00022 -3.10817 D29 1.06315 0.00000 -0.00015 -0.00006 -0.00021 1.06294 D30 -1.02241 0.00000 -0.00016 -0.00006 -0.00022 -1.02263 D31 -1.06269 0.00000 -0.00015 -0.00007 -0.00022 -1.06290 D32 3.10842 0.00000 -0.00014 -0.00007 -0.00021 3.10821 D33 1.02286 0.00000 -0.00015 -0.00007 -0.00022 1.02264 D34 1.05627 0.00000 -0.00016 -0.00007 -0.00023 1.05604 D35 -1.05581 0.00000 -0.00016 -0.00007 -0.00023 -1.05603 D36 -3.14137 0.00000 -0.00016 -0.00007 -0.00024 3.14158 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000583 0.000006 NO RMS Displacement 0.000137 0.000004 NO Predicted change in Energy=-2.150650D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211930 0.096670 1.256924 2 1 0 0.877601 0.084983 1.269362 3 1 0 -0.578847 1.123457 1.243434 4 1 0 -0.604610 -0.429929 2.126415 5 6 0 -0.212025 -2.046691 0.019540 6 1 0 -0.604974 -2.536390 0.910212 7 1 0 -0.578758 -2.548316 -0.876544 8 1 0 0.877506 -2.051740 0.036166 9 6 0 -2.210097 -0.593886 -0.021748 10 1 0 -2.553071 0.441136 -0.024574 11 1 0 -2.553225 -1.108997 -0.919445 12 1 0 -2.581374 -1.106070 0.865542 13 6 0 -0.191249 0.106430 -1.234965 14 1 0 -0.592010 -0.415596 -2.108288 15 1 0 -0.591939 1.123794 -1.219515 16 6 0 1.267467 0.135648 -1.285676 17 7 0 2.426842 0.147253 -1.305811 18 7 0 -0.698969 -0.613247 0.011638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089664 0.000000 3 H 1.090460 1.788950 0.000000 4 H 1.089734 1.787910 1.786988 0.000000 5 C 2.474897 2.700625 3.417940 2.684579 0.000000 6 H 2.684715 3.032922 3.675078 2.432350 1.089729 7 H 3.417922 3.695965 4.239837 3.675050 1.090452 8 H 2.700515 2.467055 3.695989 3.032504 1.089669 9 C 2.470737 3.414925 2.685318 2.686834 2.470757 10 H 2.691066 3.683832 2.443556 3.030182 3.416391 11 H 3.416413 4.241112 3.682399 3.679061 2.691130 12 H 2.685894 3.680514 3.020547 2.440197 2.685946 13 C 2.491993 2.722968 2.706850 3.428910 2.492016 14 H 3.425131 3.717372 3.688211 4.234746 2.707861 15 H 2.707792 3.071349 2.462984 3.689100 3.425137 16 C 2.941929 2.585108 3.283450 3.932800 2.941953 17 N 3.678761 3.005918 4.060270 4.615519 3.678800 18 N 1.513910 2.134237 2.132579 2.124803 1.513915 6 7 8 9 10 6 H 0.000000 7 H 1.786988 0.000000 8 H 1.787900 1.788947 0.000000 9 C 2.686688 2.685468 3.414965 0.000000 10 H 3.678936 3.682470 4.241106 1.090372 0.000000 11 H 3.029980 2.443767 3.684002 1.090383 1.789891 12 H 2.440076 3.020829 3.680490 1.089707 1.785204 13 C 3.428913 2.706714 2.723180 2.457252 2.674935 14 H 3.689075 2.462897 3.071665 2.646440 2.986907 15 H 4.234720 3.688115 3.717528 2.646414 2.395818 16 C 3.932905 3.283229 2.585344 3.771364 4.034874 17 N 4.615691 4.060048 3.006147 4.868194 5.150482 18 N 2.124794 2.132559 2.134277 1.511621 2.133244 11 12 13 14 15 11 H 0.000000 12 H 1.785210 0.000000 13 C 2.675023 3.405140 0.000000 14 H 2.395938 3.643897 1.093532 0.000000 15 H 2.986979 3.643844 1.093536 1.777537 0.000000 16 C 4.034966 4.580740 1.459889 2.106707 2.106703 17 N 5.150584 5.600698 2.619368 3.173994 3.173975 18 N 2.133295 2.124964 1.526346 2.131805 2.131784 16 17 18 16 C 0.000000 17 N 1.159608 0.000000 18 N 2.471991 3.476309 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): 4.4766091 1.7563632 1.7396449 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9044600284 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000031 0.000064 0.000076 Rot= 1.000000 -0.000013 0.000012 -0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761539 A.U. after 5 cycles NFock= 5 Conv=0.77D-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 -0.000000618 -0.000000339 -0.000002027 2 1 0.000000257 -0.000000361 0.000000734 3 1 -0.000000060 0.000000680 -0.000000082 4 1 -0.000000959 0.000000245 0.000000725 5 6 -0.000000818 0.000002418 -0.000000659 6 1 -0.000001028 -0.000000463 0.000000691 7 1 -0.000000379 -0.000000514 -0.000000078 8 1 0.000000334 -0.000000425 0.000000859 9 6 0.000003637 0.000000540 -0.000000860 10 1 -0.000000140 0.000001333 -0.000000503 11 1 -0.000000243 -0.000000135 -0.000001215 12 1 -0.000000939 0.000000153 0.000000251 13 6 0.000002164 0.000001044 -0.000002441 14 1 -0.000000174 -0.000000483 0.000000010 15 1 0.000000183 -0.000000056 0.000000058 16 6 -0.000001676 -0.000001162 0.000001270 17 7 0.000002474 -0.000000999 0.000000465 18 7 -0.000002015 -0.000001477 0.000002802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002390 RMS 0.000000548 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.83D-09 DEPred=-2.15D-09 R= 8.51D-01 Trust test= 8.51D-01 RLast= 7.84D-04 DXMaxT set to 3.12D-01 ITU= 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00337 0.00528 0.04614 Eigenvalues --- 0.04832 0.04917 0.05018 0.05554 0.05796 Eigenvalues --- 0.05803 0.05815 0.05835 0.05870 0.05898 Eigenvalues --- 0.05945 0.06272 0.12595 0.14247 0.14593 Eigenvalues --- 0.14995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16086 0.16145 0.16516 Eigenvalues --- 0.21024 0.28679 0.29274 0.29756 0.31078 Eigenvalues --- 0.34284 0.34315 0.34613 0.34672 0.34679 Eigenvalues --- 0.34692 0.34746 0.34748 0.34758 0.34806 Eigenvalues --- 0.34870 0.38054 1.25649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.96399035D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.76714 0.15149 0.05020 0.02648 0.00469 Iteration 1 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R4 2.86088 0.00000 0.00000 0.00000 -0.00001 2.86087 R5 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R6 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.86089 0.00000 0.00000 0.00000 -0.00001 2.86088 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R11 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R12 2.85655 0.00000 -0.00001 0.00000 -0.00001 2.85654 R13 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R16 2.88438 0.00000 0.00002 -0.00001 0.00001 2.88439 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A2 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A3 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A4 1.92159 0.00000 0.00000 0.00000 0.00000 1.92158 A5 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A6 1.88997 0.00000 0.00000 0.00000 0.00000 1.88998 A7 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A8 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A9 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A10 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A11 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A12 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A13 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A14 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A15 1.90356 0.00000 0.00000 0.00000 0.00000 1.90357 A16 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A17 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A18 1.89294 0.00000 0.00000 0.00000 0.00000 1.89294 A19 1.89771 0.00000 0.00001 0.00000 0.00000 1.89771 A20 1.92623 0.00000 0.00000 0.00000 0.00001 1.92624 A21 1.88101 0.00000 -0.00001 0.00000 -0.00001 1.88101 A22 1.92623 0.00000 0.00001 0.00000 0.00001 1.92623 A23 1.88098 0.00000 -0.00001 0.00000 -0.00001 1.88098 A24 1.95000 0.00000 0.00000 0.00000 -0.00001 1.94999 A25 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.91109 0.00000 0.00000 0.00000 0.00000 1.91109 A27 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A28 1.91111 0.00000 0.00000 0.00000 0.00000 1.91111 A29 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A30 1.88436 0.00000 0.00000 0.00000 0.00000 1.88436 A31 3.12404 0.00000 0.00001 0.00000 0.00001 3.12405 A32 3.13173 0.00000 0.00000 -0.00001 -0.00001 3.13172 D1 1.05201 0.00000 -0.00003 -0.00001 -0.00004 1.05197 D2 -3.13402 0.00000 -0.00002 -0.00001 -0.00003 -3.13405 D3 -1.06482 0.00000 -0.00003 -0.00001 -0.00003 -1.06485 D4 -3.13070 0.00000 -0.00003 -0.00001 -0.00003 -3.13073 D5 -1.03354 0.00000 -0.00002 -0.00001 -0.00003 -1.03357 D6 1.03566 0.00000 -0.00002 -0.00001 -0.00003 1.03563 D7 -1.04175 0.00000 -0.00003 -0.00001 -0.00004 -1.04179 D8 1.05540 0.00000 -0.00002 -0.00001 -0.00003 1.05537 D9 3.12461 0.00000 -0.00003 -0.00001 -0.00003 3.12457 D10 1.04207 0.00000 0.00002 0.00001 0.00003 1.04209 D11 -1.05508 0.00000 0.00001 0.00001 0.00002 -1.05506 D12 -3.12430 0.00000 0.00002 0.00001 0.00002 -3.12428 D13 3.13101 0.00000 0.00002 0.00001 0.00003 3.13103 D14 1.03386 0.00000 0.00001 0.00001 0.00002 1.03388 D15 -1.03536 0.00000 0.00002 0.00001 0.00002 -1.03534 D16 -1.05169 0.00000 0.00002 0.00001 0.00003 -1.05166 D17 3.13435 0.00000 0.00001 0.00001 0.00002 3.13437 D18 1.06512 0.00000 0.00002 0.00001 0.00003 1.06515 D19 1.04024 0.00000 -0.00001 0.00000 -0.00001 1.04023 D20 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D21 -1.05196 0.00000 -0.00001 0.00000 -0.00001 -1.05197 D22 -3.13895 0.00000 -0.00001 0.00000 0.00000 -3.13896 D23 -1.04021 0.00000 0.00000 0.00000 0.00000 -1.04021 D24 1.05203 0.00000 0.00000 0.00000 0.00000 1.05203 D25 -1.04934 0.00000 -0.00001 0.00000 -0.00001 -1.04935 D26 1.04940 0.00000 0.00000 0.00000 0.00000 1.04940 D27 -3.14154 0.00000 -0.00001 0.00000 0.00000 -3.14155 D28 -3.10817 0.00000 0.00003 0.00000 0.00003 -3.10814 D29 1.06294 0.00000 0.00003 0.00000 0.00003 1.06297 D30 -1.02263 0.00000 0.00003 0.00000 0.00003 -1.02260 D31 -1.06290 0.00000 0.00003 0.00000 0.00003 -1.06288 D32 3.10821 0.00000 0.00002 0.00000 0.00003 3.10824 D33 1.02264 0.00000 0.00003 0.00000 0.00003 1.02266 D34 1.05604 0.00000 0.00003 0.00000 0.00003 1.05607 D35 -1.05603 0.00000 0.00003 0.00000 0.00003 -1.05600 D36 3.14158 0.00000 0.00003 0.00000 0.00003 -3.14158 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.128503D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211937 0.096674 1.256926 2 1 0 0.877594 0.084968 1.269384 3 1 0 -0.578835 1.123469 1.243423 4 1 0 -0.604640 -0.429907 2.126419 5 6 0 -0.212015 -2.046682 0.019539 6 1 0 -0.604979 -2.536397 0.910197 7 1 0 -0.578722 -2.548302 -0.876558 8 1 0 0.877517 -2.051723 0.036192 9 6 0 -2.210093 -0.593894 -0.021747 10 1 0 -2.553075 0.441127 -0.024568 11 1 0 -2.553217 -1.109004 -0.919447 12 1 0 -2.581373 -1.106084 0.865539 13 6 0 -0.191252 0.106439 -1.234964 14 1 0 -0.592038 -0.415574 -2.108284 15 1 0 -0.591930 1.123808 -1.219495 16 6 0 1.267462 0.135630 -1.285688 17 7 0 2.426838 0.147206 -1.305840 18 7 0 -0.698970 -0.613245 0.011643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089665 0.000000 3 H 1.090461 1.788951 0.000000 4 H 1.089735 1.787910 1.786988 0.000000 5 C 2.474894 2.700609 3.417939 2.684597 0.000000 6 H 2.684728 3.032918 3.675098 2.432385 1.089731 7 H 3.417921 3.695948 4.239838 3.675070 1.090453 8 H 2.700502 2.467024 3.695972 3.032512 1.089670 9 C 2.470732 3.414921 2.685329 2.686818 2.470751 10 H 2.691060 3.683837 2.443566 3.030156 3.416387 11 H 3.416409 4.241110 3.682408 3.679053 2.691127 12 H 2.685896 3.680509 3.020573 2.440186 2.685944 13 C 2.491995 2.722986 2.706838 3.428914 2.492015 14 H 3.425129 3.717391 3.688193 4.234746 2.707870 15 H 2.707777 3.071352 2.462952 3.689083 3.425134 16 C 2.941942 2.585141 3.283450 3.932820 2.941930 17 N 3.678784 3.005962 4.060283 4.615552 3.678766 18 N 1.513907 2.134237 2.132578 2.124803 1.513912 6 7 8 9 10 6 H 0.000000 7 H 1.786988 0.000000 8 H 1.787900 1.788948 0.000000 9 C 2.686676 2.685476 3.414960 0.000000 10 H 3.678928 3.682478 4.241103 1.090373 0.000000 11 H 3.029964 2.443777 3.684006 1.090384 1.789893 12 H 2.440066 3.020845 3.680485 1.089708 1.785204 13 C 3.428916 2.706703 2.723191 2.457250 2.674936 14 H 3.689076 2.462895 3.071701 2.646419 2.986884 15 H 4.234720 3.688113 3.717529 2.646423 2.395829 16 C 3.932896 3.283181 2.585331 3.771358 4.034880 17 N 4.615675 4.059981 3.006116 4.868188 5.150494 18 N 2.124793 2.132559 2.134275 1.511616 2.133241 11 12 13 14 15 11 H 0.000000 12 H 1.785211 0.000000 13 C 2.675020 3.405144 0.000000 14 H 2.395913 3.643883 1.093533 0.000000 15 H 2.986993 3.643854 1.093536 1.777539 0.000000 16 C 4.034952 4.580738 1.459888 2.106711 2.106708 17 N 5.150565 5.600697 2.619367 3.173996 3.173983 18 N 2.133293 2.124963 1.526353 2.131806 2.131786 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471990 3.476309 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): 4.4766144 1.7563665 1.7396482 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9046092223 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000004 -0.000009 -0.000010 Rot= 1.000000 0.000002 -0.000002 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761539 A.U. after 5 cycles NFock= 5 Conv=0.36D-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 -0.000000038 0.000000170 0.000000133 2 1 -0.000000265 -0.000000155 0.000000359 3 1 0.000000017 0.000000159 -0.000000224 4 1 -0.000000587 0.000000306 -0.000000063 5 6 -0.000000244 -0.000000201 0.000000300 6 1 -0.000000784 0.000000168 0.000000219 7 1 -0.000000297 -0.000000085 0.000000254 8 1 -0.000000433 -0.000000404 0.000000575 9 6 0.000000065 0.000000513 -0.000000601 10 1 0.000000182 0.000000496 -0.000000695 11 1 0.000000047 0.000000397 -0.000000491 12 1 -0.000000345 0.000000665 -0.000000559 13 6 0.000000595 -0.000000095 0.000000005 14 1 0.000000617 -0.000000198 -0.000000046 15 1 0.000000664 -0.000000147 -0.000000280 16 6 0.000000539 -0.000000821 0.000000253 17 7 0.000000516 -0.000000777 0.000000831 18 7 -0.000000249 0.000000008 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000831 RMS 0.000000412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000060 Search for a local minimum. Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.08D-10 DEPred=-1.13D-10 R= 9.57D-01 Trust test= 9.57D-01 RLast= 1.53D-04 DXMaxT set to 3.12D-01 ITU= 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00349 0.00540 0.04570 Eigenvalues --- 0.04898 0.04955 0.05026 0.05605 0.05777 Eigenvalues --- 0.05798 0.05809 0.05837 0.05870 0.05893 Eigenvalues --- 0.05950 0.06216 0.12398 0.14272 0.14601 Eigenvalues --- 0.15007 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16009 0.16028 0.16099 0.16154 0.16588 Eigenvalues --- 0.20846 0.28856 0.29277 0.29554 0.31437 Eigenvalues --- 0.34287 0.34319 0.34633 0.34671 0.34680 Eigenvalues --- 0.34681 0.34748 0.34757 0.34803 0.34847 Eigenvalues --- 0.34958 0.38067 1.25748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.31479964D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.86035 0.11111 0.01610 0.00784 0.00461 Iteration 1 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R4 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R5 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R6 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R11 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R12 2.85654 0.00000 0.00000 0.00000 0.00000 2.85654 R13 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R16 2.88439 0.00000 0.00000 0.00000 0.00000 2.88439 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A2 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A3 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A4 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A5 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A6 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A7 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A8 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A9 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A10 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A11 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A12 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A13 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A14 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A15 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A16 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A17 1.90362 0.00000 0.00000 0.00000 0.00000 1.90363 A18 1.89294 0.00000 0.00000 0.00000 0.00000 1.89294 A19 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A20 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A21 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A22 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A23 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A24 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A25 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.91109 0.00000 0.00000 0.00000 0.00000 1.91109 A27 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A28 1.91111 0.00000 0.00000 0.00000 0.00000 1.91111 A29 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A30 1.88436 0.00000 0.00000 0.00000 0.00000 1.88436 A31 3.12405 0.00000 0.00000 0.00000 0.00000 3.12404 A32 3.13172 0.00000 0.00000 0.00000 0.00000 3.13173 D1 1.05197 0.00000 0.00000 0.00000 0.00000 1.05198 D2 -3.13405 0.00000 0.00000 0.00000 0.00000 -3.13405 D3 -1.06485 0.00000 0.00000 0.00000 0.00000 -1.06485 D4 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D5 -1.03357 0.00000 0.00000 0.00000 0.00000 -1.03357 D6 1.03563 0.00000 0.00000 0.00000 0.00000 1.03563 D7 -1.04179 0.00000 0.00000 0.00000 0.00000 -1.04179 D8 1.05537 0.00000 0.00000 0.00000 0.00000 1.05537 D9 3.12457 0.00000 0.00000 0.00000 0.00000 3.12457 D10 1.04209 0.00000 0.00000 0.00000 0.00000 1.04209 D11 -1.05506 0.00000 0.00000 0.00000 0.00000 -1.05506 D12 -3.12428 0.00000 0.00000 0.00000 0.00000 -3.12428 D13 3.13103 0.00000 0.00000 0.00000 0.00000 3.13103 D14 1.03388 0.00000 0.00000 0.00000 0.00000 1.03388 D15 -1.03534 0.00000 0.00000 0.00000 0.00000 -1.03534 D16 -1.05166 0.00000 0.00000 0.00000 0.00000 -1.05167 D17 3.13437 0.00000 0.00000 0.00000 0.00000 3.13437 D18 1.06515 0.00000 0.00000 0.00000 0.00000 1.06515 D19 1.04023 0.00000 0.00000 0.00000 0.00000 1.04023 D20 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D21 -1.05197 0.00000 0.00000 0.00000 0.00000 -1.05197 D22 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D23 -1.04021 0.00000 0.00000 0.00000 0.00000 -1.04021 D24 1.05203 0.00000 0.00000 0.00000 0.00000 1.05203 D25 -1.04935 0.00000 0.00000 0.00000 0.00000 -1.04935 D26 1.04940 0.00000 0.00000 0.00000 0.00000 1.04940 D27 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D28 -3.10814 0.00000 0.00000 0.00000 0.00000 -3.10814 D29 1.06297 0.00000 0.00000 0.00000 0.00000 1.06297 D30 -1.02260 0.00000 0.00000 0.00000 0.00000 -1.02260 D31 -1.06288 0.00000 0.00000 0.00000 0.00000 -1.06288 D32 3.10824 0.00000 0.00000 0.00000 0.00000 3.10823 D33 1.02266 0.00000 0.00000 0.00000 0.00000 1.02266 D34 1.05607 0.00000 0.00000 0.00000 0.00000 1.05607 D35 -1.05600 0.00000 0.00000 0.00000 0.00000 -1.05601 D36 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.827136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211936 0.096674 1.256926 2 1 0 0.877595 0.084969 1.269384 3 1 0 -0.578836 1.123468 1.243424 4 1 0 -0.604638 -0.429908 2.126419 5 6 0 -0.212016 -2.046683 0.019539 6 1 0 -0.604978 -2.536397 0.910198 7 1 0 -0.578726 -2.548304 -0.876557 8 1 0 0.877516 -2.051726 0.036189 9 6 0 -2.210092 -0.593893 -0.021748 10 1 0 -2.553075 0.441128 -0.024568 11 1 0 -2.553217 -1.109003 -0.919448 12 1 0 -2.581372 -1.106083 0.865539 13 6 0 -0.191252 0.106438 -1.234965 14 1 0 -0.592037 -0.415576 -2.108284 15 1 0 -0.591931 1.123807 -1.219497 16 6 0 1.267463 0.135630 -1.285688 17 7 0 2.426839 0.147213 -1.305836 18 7 0 -0.698970 -0.613245 0.011643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089665 0.000000 3 H 1.090460 1.788951 0.000000 4 H 1.089735 1.787910 1.786988 0.000000 5 C 2.474895 2.700611 3.417939 2.684596 0.000000 6 H 2.684728 3.032918 3.675096 2.432383 1.089731 7 H 3.417922 3.695951 4.239838 3.675069 1.090453 8 H 2.700504 2.467029 3.695975 3.032513 1.089670 9 C 2.470732 3.414921 2.685328 2.686819 2.470752 10 H 2.691060 3.683837 2.443565 3.030157 3.416388 11 H 3.416410 4.241111 3.682407 3.679053 2.691127 12 H 2.685896 3.680509 3.020571 2.440186 2.685944 13 C 2.491995 2.722987 2.706840 3.428915 2.492016 14 H 3.425130 3.717392 3.688194 4.234746 2.707869 15 H 2.707779 3.071354 2.462955 3.689084 3.425135 16 C 2.941942 2.585141 3.283451 3.932820 2.941932 17 N 3.678782 3.005959 4.060281 4.615550 3.678770 18 N 1.513908 2.134237 2.132578 2.124803 1.513912 6 7 8 9 10 6 H 0.000000 7 H 1.786987 0.000000 8 H 1.787900 1.788948 0.000000 9 C 2.686677 2.685475 3.414961 0.000000 10 H 3.678929 3.682477 4.241104 1.090373 0.000000 11 H 3.029966 2.443776 3.684006 1.090384 1.789893 12 H 2.440066 3.020842 3.680485 1.089708 1.785204 13 C 3.428917 2.706704 2.723191 2.457250 2.674936 14 H 3.689076 2.462896 3.071699 2.646419 2.986886 15 H 4.234721 3.688113 3.717530 2.646421 2.395827 16 C 3.932897 3.283185 2.585332 3.771358 4.034880 17 N 4.615678 4.059989 3.006121 4.868188 5.150492 18 N 2.124793 2.132559 2.134276 1.511616 2.133242 11 12 13 14 15 11 H 0.000000 12 H 1.785211 0.000000 13 C 2.675020 3.405143 0.000000 14 H 2.395914 3.643882 1.093533 0.000000 15 H 2.986991 3.643852 1.093536 1.777538 0.000000 16 C 4.034952 4.580738 1.459888 2.106711 2.106708 17 N 5.150566 5.600696 2.619367 3.173998 3.173982 18 N 2.133293 2.124963 1.526353 2.131807 2.131786 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471991 3.476309 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): 4.4766119 1.7563663 1.7396478 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9045765649 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761539 A.U. after 2 cycles NFock= 2 Conv=0.57D-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 -0.000000178 0.000000126 0.000000073 2 1 -0.000000212 -0.000000190 0.000000289 3 1 0.000000043 0.000000182 -0.000000249 4 1 -0.000000599 0.000000299 -0.000000060 5 6 -0.000000392 -0.000000135 0.000000289 6 1 -0.000000772 0.000000159 0.000000220 7 1 -0.000000271 -0.000000076 0.000000238 8 1 -0.000000383 -0.000000309 0.000000593 9 6 -0.000000021 0.000000416 -0.000000454 10 1 0.000000243 0.000000497 -0.000000706 11 1 0.000000111 0.000000412 -0.000000491 12 1 -0.000000417 0.000000651 -0.000000538 13 6 0.000000490 -0.000000346 0.000000025 14 1 0.000000585 -0.000000239 -0.000000053 15 1 0.000000776 -0.000000105 -0.000000256 16 6 0.000000519 -0.000000473 0.000000495 17 7 0.000000587 -0.000000950 0.000000714 18 7 -0.000000110 0.000000083 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000950 RMS 0.000000406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000023 Search for a local minimum. Step number 10 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 DE= 6.82D-13 DEPred=-1.83D-12 R=-3.73D-01 Trust test=-3.73D-01 RLast= 1.27D-05 DXMaxT set to 1.56D-01 ITU= -1 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00349 0.00538 0.04611 Eigenvalues --- 0.04914 0.04950 0.05019 0.05578 0.05779 Eigenvalues --- 0.05803 0.05806 0.05843 0.05871 0.05892 Eigenvalues --- 0.05960 0.06178 0.12553 0.14308 0.14602 Eigenvalues --- 0.15024 0.15998 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16025 0.16106 0.16157 0.16636 Eigenvalues --- 0.20799 0.28641 0.29281 0.29541 0.31530 Eigenvalues --- 0.34276 0.34319 0.34629 0.34671 0.34680 Eigenvalues --- 0.34687 0.34748 0.34755 0.34800 0.34844 Eigenvalues --- 0.35121 0.38069 1.25683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.43163373D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.71571 0.26753 0.01541 0.00037 0.00097 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R4 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R5 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R6 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R11 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R12 2.85654 0.00000 0.00000 0.00000 0.00000 2.85654 R13 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R16 2.88439 0.00000 0.00000 0.00000 0.00000 2.88439 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A2 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A3 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A4 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A5 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A6 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A7 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A8 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A9 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A10 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A11 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A12 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A13 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A14 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A15 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A16 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A17 1.90363 0.00000 0.00000 0.00000 0.00000 1.90363 A18 1.89294 0.00000 0.00000 0.00000 0.00000 1.89294 A19 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A20 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A21 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A22 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A23 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A24 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A25 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.91109 0.00000 0.00000 0.00000 0.00000 1.91109 A27 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A28 1.91111 0.00000 0.00000 0.00000 0.00000 1.91111 A29 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A30 1.88436 0.00000 0.00000 0.00000 0.00000 1.88436 A31 3.12404 0.00000 0.00000 0.00000 0.00000 3.12404 A32 3.13173 0.00000 0.00000 0.00000 0.00000 3.13173 D1 1.05198 0.00000 0.00000 0.00000 0.00000 1.05198 D2 -3.13405 0.00000 0.00000 0.00000 0.00000 -3.13405 D3 -1.06485 0.00000 0.00000 0.00000 0.00000 -1.06485 D4 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D5 -1.03357 0.00000 0.00000 0.00000 0.00000 -1.03357 D6 1.03563 0.00000 0.00000 0.00000 0.00000 1.03563 D7 -1.04179 0.00000 0.00000 0.00000 0.00000 -1.04179 D8 1.05537 0.00000 0.00000 0.00000 0.00000 1.05537 D9 3.12457 0.00000 0.00000 0.00000 0.00000 3.12458 D10 1.04209 0.00000 0.00000 0.00000 0.00000 1.04209 D11 -1.05506 0.00000 0.00000 0.00000 0.00000 -1.05506 D12 -3.12428 0.00000 0.00000 0.00000 0.00000 -3.12428 D13 3.13103 0.00000 0.00000 0.00000 0.00000 3.13103 D14 1.03388 0.00000 0.00000 0.00000 0.00000 1.03388 D15 -1.03534 0.00000 0.00000 0.00000 0.00000 -1.03534 D16 -1.05167 0.00000 0.00000 0.00000 0.00000 -1.05167 D17 3.13437 0.00000 0.00000 0.00000 0.00000 3.13437 D18 1.06515 0.00000 0.00000 0.00000 0.00000 1.06515 D19 1.04023 0.00000 0.00000 0.00000 0.00000 1.04023 D20 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D21 -1.05197 0.00000 0.00000 0.00000 0.00000 -1.05197 D22 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D23 -1.04021 0.00000 0.00000 0.00000 0.00000 -1.04021 D24 1.05203 0.00000 0.00000 0.00000 0.00000 1.05203 D25 -1.04935 0.00000 0.00000 0.00000 0.00000 -1.04935 D26 1.04940 0.00000 0.00000 0.00000 0.00000 1.04940 D27 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D28 -3.10814 0.00000 0.00000 0.00000 0.00000 -3.10814 D29 1.06297 0.00000 0.00000 0.00000 0.00000 1.06297 D30 -1.02260 0.00000 0.00000 0.00000 0.00000 -1.02260 D31 -1.06288 0.00000 0.00000 0.00000 0.00000 -1.06288 D32 3.10823 0.00000 0.00000 0.00000 0.00000 3.10823 D33 1.02266 0.00000 0.00000 0.00000 0.00000 1.02266 D34 1.05607 0.00000 0.00000 0.00000 0.00000 1.05607 D35 -1.05601 0.00000 0.00000 0.00000 0.00000 -1.05601 D36 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-2.496288D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,18) 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) 1.0897 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5139 -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(9,18) 1.5116 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,16) 1.4599 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5264 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2843 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2433 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.0282 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0986 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.8521 -DE/DX = 0.0 ! ! A6 A(4,1,18) 108.2877 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0995 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.2423 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.2869 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.2842 -DE/DX = 0.0 ! ! A11 A(7,5,18) 108.8507 -DE/DX = 0.0 ! ! A12 A(8,5,18) 109.0306 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.3232 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.9437 -DE/DX = 0.0 ! ! A15 A(10,9,18) 109.0663 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.9435 -DE/DX = 0.0 ! ! A17 A(11,9,18) 109.0697 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.4574 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7308 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.3655 -DE/DX = 0.0 ! ! A21 A(14,13,18) 107.7739 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.3651 -DE/DX = 0.0 ! ! A23 A(15,13,18) 107.7721 -DE/DX = 0.0 ! ! A24 A(16,13,18) 111.7262 -DE/DX = 0.0 ! ! A25 A(1,18,5) 109.6478 -DE/DX = 0.0 ! ! A26 A(1,18,9) 109.4976 -DE/DX = 0.0 ! ! A27 A(1,18,13) 110.1019 -DE/DX = 0.0 ! ! A28 A(5,18,9) 109.4987 -DE/DX = 0.0 ! ! A29 A(5,18,13) 110.103 -DE/DX = 0.0 ! ! A30 A(9,18,13) 107.9658 -DE/DX = 0.0 ! ! A31 L(13,16,17,2,-1) 178.9945 -DE/DX = 0.0 ! ! A32 L(13,16,17,2,-2) 179.4349 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) 60.2738 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) -179.5677 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) -61.0113 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) -179.3776 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) -59.2191 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) 59.3373 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) -59.6899 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) 60.4685 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) 179.025 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 59.7074 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -60.4505 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) -179.0082 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 179.3948 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 59.237 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -59.3207 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -60.2561 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) 179.5861 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 61.0284 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 59.6009 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) 179.8505 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -60.2733 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) -179.8491 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -59.5996 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 60.2766 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -60.1232 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 60.1263 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) -179.9975 -DE/DX = 0.0 ! ! D28 D(14,13,18,1) -178.0836 -DE/DX = 0.0 ! ! D29 D(14,13,18,5) 60.9036 -DE/DX = 0.0 ! ! D30 D(14,13,18,9) -58.5909 -DE/DX = 0.0 ! ! D31 D(15,13,18,1) -60.8985 -DE/DX = 0.0 ! ! D32 D(15,13,18,5) 178.0886 -DE/DX = 0.0 ! ! D33 D(15,13,18,9) 58.5941 -DE/DX = 0.0 ! ! D34 D(16,13,18,1) 60.5081 -DE/DX = 0.0 ! ! D35 D(16,13,18,5) -60.5047 -DE/DX = 0.0 ! ! D36 D(16,13,18,9) -179.9992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211936 0.096674 1.256926 2 1 0 0.877595 0.084969 1.269384 3 1 0 -0.578836 1.123468 1.243424 4 1 0 -0.604638 -0.429908 2.126419 5 6 0 -0.212016 -2.046683 0.019539 6 1 0 -0.604978 -2.536397 0.910198 7 1 0 -0.578726 -2.548304 -0.876557 8 1 0 0.877516 -2.051726 0.036189 9 6 0 -2.210092 -0.593893 -0.021748 10 1 0 -2.553075 0.441128 -0.024568 11 1 0 -2.553217 -1.109003 -0.919448 12 1 0 -2.581372 -1.106083 0.865539 13 6 0 -0.191252 0.106438 -1.234965 14 1 0 -0.592037 -0.415576 -2.108284 15 1 0 -0.591931 1.123807 -1.219497 16 6 0 1.267463 0.135630 -1.285688 17 7 0 2.426839 0.147213 -1.305836 18 7 0 -0.698970 -0.613245 0.011643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089665 0.000000 3 H 1.090460 1.788951 0.000000 4 H 1.089735 1.787910 1.786988 0.000000 5 C 2.474895 2.700611 3.417939 2.684596 0.000000 6 H 2.684728 3.032918 3.675096 2.432383 1.089731 7 H 3.417922 3.695951 4.239838 3.675069 1.090453 8 H 2.700504 2.467029 3.695975 3.032513 1.089670 9 C 2.470732 3.414921 2.685328 2.686819 2.470752 10 H 2.691060 3.683837 2.443565 3.030157 3.416388 11 H 3.416410 4.241111 3.682407 3.679053 2.691127 12 H 2.685896 3.680509 3.020571 2.440186 2.685944 13 C 2.491995 2.722987 2.706840 3.428915 2.492016 14 H 3.425130 3.717392 3.688194 4.234746 2.707869 15 H 2.707779 3.071354 2.462955 3.689084 3.425135 16 C 2.941942 2.585141 3.283451 3.932820 2.941932 17 N 3.678782 3.005959 4.060281 4.615550 3.678770 18 N 1.513908 2.134237 2.132578 2.124803 1.513912 6 7 8 9 10 6 H 0.000000 7 H 1.786987 0.000000 8 H 1.787900 1.788948 0.000000 9 C 2.686677 2.685475 3.414961 0.000000 10 H 3.678929 3.682477 4.241104 1.090373 0.000000 11 H 3.029966 2.443776 3.684006 1.090384 1.789893 12 H 2.440066 3.020842 3.680485 1.089708 1.785204 13 C 3.428917 2.706704 2.723191 2.457250 2.674936 14 H 3.689076 2.462896 3.071699 2.646419 2.986886 15 H 4.234721 3.688113 3.717530 2.646421 2.395827 16 C 3.932897 3.283185 2.585332 3.771358 4.034880 17 N 4.615678 4.059989 3.006121 4.868188 5.150492 18 N 2.124793 2.132559 2.134276 1.511616 2.133242 11 12 13 14 15 11 H 0.000000 12 H 1.785211 0.000000 13 C 2.675020 3.405143 0.000000 14 H 2.395914 3.643882 1.093533 0.000000 15 H 2.986991 3.643852 1.093536 1.777538 0.000000 16 C 4.034952 4.580738 1.459888 2.106711 2.106708 17 N 5.150566 5.600696 2.619367 3.173998 3.173982 18 N 2.133293 2.124963 1.526353 2.131807 2.131786 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471991 3.476309 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): 4.4766119 1.7563663 1.7396478 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07875 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66917 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07108 -0.06116 -0.04149 -0.03693 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01293 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41893 0.44265 0.47139 0.49043 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57855 0.58819 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64206 0.66896 Alpha virt. eigenvalues -- 0.68197 0.68247 0.69544 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77621 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99770 1.02747 1.09793 Alpha virt. eigenvalues -- 1.24653 1.25280 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30690 1.34489 1.37103 1.45172 1.52360 Alpha virt. eigenvalues -- 1.55029 1.60006 1.60937 1.61379 1.63368 Alpha virt. eigenvalues -- 1.65753 1.66702 1.68698 1.68958 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83824 Alpha virt. eigenvalues -- 1.86020 1.86805 1.89076 1.89090 1.90517 Alpha virt. eigenvalues -- 1.90878 1.92030 1.94658 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21350 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43289 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47905 2.49434 2.53354 Alpha virt. eigenvalues -- 2.61616 2.65556 2.67043 2.67451 2.71156 Alpha virt. eigenvalues -- 2.71235 2.73174 2.76836 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03351 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21975 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31095 3.90478 3.97323 4.09732 4.30693 Alpha virt. eigenvalues -- 4.32287 4.33551 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953241 0.387882 0.388590 0.389954 -0.044241 -0.003286 2 H 0.387882 0.469174 -0.021642 -0.020525 -0.002683 -0.000363 3 H 0.388590 -0.021642 0.497754 -0.022774 0.003663 0.000030 4 H 0.389954 -0.020525 -0.022774 0.490772 -0.003284 0.003274 5 C -0.044241 -0.002683 0.003663 -0.003284 4.953217 0.389953 6 H -0.003286 -0.000363 0.000030 0.003274 0.389953 0.490778 7 H 0.003663 0.000029 -0.000188 0.000030 0.388591 -0.022773 8 H -0.002682 0.002660 0.000029 -0.000364 0.387883 -0.020527 9 C -0.043513 0.003516 -0.002728 -0.002942 -0.043509 -0.002942 10 H -0.002933 0.000025 0.003107 -0.000404 0.003738 0.000032 11 H 0.003738 -0.000174 0.000011 0.000032 -0.002931 -0.000405 12 H -0.003010 -0.000007 -0.000379 0.002966 -0.003012 0.002967 13 C -0.042355 -0.006126 -0.001306 0.003877 -0.042352 0.003877 14 H 0.003579 0.000103 0.000016 -0.000144 -0.002919 -0.000047 15 H -0.002918 -0.000257 0.003120 -0.000047 0.003579 -0.000144 16 C -0.005725 0.009685 -0.001203 0.000176 -0.005722 0.000176 17 N -0.001583 0.002226 -0.000019 0.000025 -0.001582 0.000025 18 N 0.229815 -0.027984 -0.029744 -0.028144 0.229813 -0.028144 7 8 9 10 11 12 1 C 0.003663 -0.002682 -0.043513 -0.002933 0.003738 -0.003010 2 H 0.000029 0.002660 0.003516 0.000025 -0.000174 -0.000007 3 H -0.000188 0.000029 -0.002728 0.003107 0.000011 -0.000379 4 H 0.000030 -0.000364 -0.002942 -0.000404 0.000032 0.002966 5 C 0.388591 0.387883 -0.043509 0.003738 -0.002931 -0.003012 6 H -0.022773 -0.020527 -0.002942 0.000032 -0.000405 0.002967 7 H 0.497754 -0.021643 -0.002728 0.000011 0.003106 -0.000379 8 H -0.021643 0.469174 0.003515 -0.000174 0.000025 -0.000007 9 C -0.002728 0.003515 4.926319 0.389360 0.389358 0.391929 10 H 0.000011 -0.000174 0.389360 0.495958 -0.023095 -0.022244 11 H 0.003106 0.000025 0.389358 -0.023095 0.495951 -0.022244 12 H -0.000379 -0.000007 0.391929 -0.022244 -0.022244 0.488266 13 C -0.001304 -0.006124 -0.045880 -0.003098 -0.003098 0.003615 14 H 0.003120 -0.000256 -0.002246 -0.000471 0.003454 -0.000018 15 H 0.000016 0.000103 -0.002247 0.003455 -0.000470 -0.000018 16 C -0.001204 0.009681 0.004182 0.000126 0.000126 -0.000216 17 N -0.000019 0.002225 -0.000043 0.000001 0.000001 0.000000 18 N -0.029745 -0.027982 0.234965 -0.028732 -0.028729 -0.028043 13 14 15 16 17 18 1 C -0.042355 0.003579 -0.002918 -0.005725 -0.001583 0.229815 2 H -0.006126 0.000103 -0.000257 0.009685 0.002226 -0.027984 3 H -0.001306 0.000016 0.003120 -0.001203 -0.000019 -0.029744 4 H 0.003877 -0.000144 -0.000047 0.000176 0.000025 -0.028144 5 C -0.042352 -0.002919 0.003579 -0.005722 -0.001582 0.229813 6 H 0.003877 -0.000047 -0.000144 0.000176 0.000025 -0.028144 7 H -0.001304 0.003120 0.000016 -0.001204 -0.000019 -0.029745 8 H -0.006124 -0.000256 0.000103 0.009681 0.002225 -0.027982 9 C -0.045880 -0.002246 -0.002247 0.004182 -0.000043 0.234965 10 H -0.003098 -0.000471 0.003455 0.000126 0.000001 -0.028732 11 H -0.003098 0.003454 -0.000470 0.000126 0.000001 -0.028729 12 H 0.003615 -0.000018 -0.000018 -0.000216 0.000000 -0.028043 13 C 5.056413 0.386246 0.386248 0.258820 -0.080167 0.221229 14 H 0.386246 0.471662 -0.020932 -0.029259 -0.000374 -0.031023 15 H 0.386248 -0.020932 0.471667 -0.029261 -0.000375 -0.031026 16 C 0.258820 -0.029259 -0.029261 4.680692 0.792344 -0.037538 17 N -0.080167 -0.000374 -0.000375 0.792344 6.682879 -0.001096 18 N 0.221229 -0.031023 -0.031026 -0.037538 -0.001096 6.853277 Mulliken charges: 1 1 C -0.208215 2 H 0.204461 3 H 0.183664 4 H 0.187523 5 C -0.208202 6 H 0.187518 7 H 0.183663 8 H 0.204462 9 C -0.194364 10 H 0.185336 11 H 0.185342 12 H 0.189832 13 C -0.088515 14 H 0.219509 15 H 0.219507 16 C 0.354118 17 N -0.394469 18 N -0.411170 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367432 5 C 0.367441 9 C 0.366146 13 C 0.350501 16 C 0.354118 17 N -0.394469 18 N -0.411170 Electronic spatial extent (au): = 857.4466 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0539 Y= -3.0550 Z= 0.2458 Tot= 6.7855 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3913 YY= -32.6367 ZZ= -34.4942 XY= 1.7895 XZ= 3.2611 YZ= -0.2200 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8839 YY= 2.8707 ZZ= 1.0132 XY= 1.7895 XZ= 3.2611 YZ= -0.2200 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.2764 YYY= 40.0008 ZZZ= 35.8556 XYY= -1.6558 XXY= 11.6665 XXZ= 21.1798 XZZ= -4.4858 YZZ= 15.0088 YYZ= 12.1286 XYZ= 0.4227 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -540.5503 YYYY= -232.0829 ZZZZ= -272.8668 XXXY= -41.3301 XXXZ= 99.2166 YYYX= -45.5703 YYYZ= 5.2586 ZZZX= 79.0159 ZZZY= 6.2707 XXYY= -124.6332 XXZZ= -142.7278 YYZZ= -86.1913 XXYZ= 2.5235 YYXZ= 24.6249 ZZXY= -10.1306 N-N= 3.159045765649D+02 E-N=-1.330068132820D+03 KE= 3.033943353044D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\26- Jan-2014\0\\# opt=vtight b3lyp/6-31g(d,p) nosymm geom=connectivity int =ultrafine\\[N(CH3)3(CH2CN)]+ optimisation\\1,1\C,-0.2119358664,0.0966 740438,1.2569255578\H,0.8775948369,0.0849685393,1.26938355\H,-0.578835 5228,1.1234682977,1.2434236603\H,-0.6046384519,-0.4299081078,2.1264191 414\C,-0.212015525,-2.0466827448,0.0195389583\H,-0.6049783687,-2.53639 65033,0.9101982602\H,-0.5787260867,-2.5483035974,-0.8765566408\H,0.877 5159758,-2.0517256066,0.0361890567\C,-2.2100924263,-0.5938932013,-0.02 1747594\H,-2.5530746267,0.4411281067,-0.0245677809\H,-2.5532173704,-1. 1090030038,-0.9194476236\H,-2.5813721834,-1.1060832835,0.8655387897\C, -0.191252001,0.1064384011,-1.2349649157\H,-0.5920367882,-0.4155759494, -2.10828414\H,-0.5919311894,1.123806828,-1.2194966361\C,1.267462509,0. 1356301602,-1.2856884563\N,2.4268387526,0.1472129453,-1.3058362338\N,- 0.6989696675,-0.6132453243,0.0116430469\\Version=ES64L-G09RevD.01\HF=- 306.3937615\RMSD=5.702e-09\RMSF=4.056e-07\Dipole=-2.1503546,-0.3602536 ,0.6241951\Quadrupole=-2.8875825,2.1342944,0.753288,1.3304357,2.424558 7,-0.1635482\PG=C01 [X(C5H11N2)]\\@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 19 minutes 30.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 12:12:40 2014.