Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83609/Gau-28481.inp" -scrdir="/home/scan-user-1/run/83609/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28483. 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 19-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5771119.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=conv er=9 ---------------------------------------------------------------------- 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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=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=2,6=9,38=5/2; 7/30=1/1,2,3,16; 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]+ optimization ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.06583 0.10196 1.35841 H -3.81483 0.8721 1.05452 H -2.93662 -0.62067 0.51724 H -3.4667 -0.45168 2.2414 C -0.71379 -0.28486 2.07767 C -1.91976 1.76467 2.81441 H 0.26618 0.2008 2.3019 H -0.56852 -1.01057 1.24178 H -2.28652 1.26168 3.74147 H -0.94789 2.26384 3.0441 H -2.66069 2.54614 2.5198 C -1.25247 1.48416 0.48054 H -0.26147 1.08474 0.15473 H -1.97139 1.36713 -0.36653 H -1.1366 2.57507 0.69164 N -1.74391 0.75758 1.69764 C -1.16843 -1.06394 3.32584 N -1.50694 -1.644 4.25516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1164 estimate D2E/DX2 ! ! R2 R(1,3) 1.1164 estimate D2E/DX2 ! ! R3 R(1,4) 1.1166 estimate D2E/DX2 ! ! R4 R(1,16) 1.5141 estimate D2E/DX2 ! ! R5 R(5,7) 1.1165 estimate D2E/DX2 ! ! R6 R(5,8) 1.1165 estimate D2E/DX2 ! ! R7 R(5,16) 1.514 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(6,9) 1.1167 estimate D2E/DX2 ! ! R10 R(6,10) 1.1164 estimate D2E/DX2 ! ! R11 R(6,11) 1.1165 estimate D2E/DX2 ! ! R12 R(6,16) 1.514 estimate D2E/DX2 ! ! R13 R(12,13) 1.117 estimate D2E/DX2 ! ! R14 R(12,14) 1.1172 estimate D2E/DX2 ! ! R15 R(12,15) 1.1172 estimate D2E/DX2 ! ! R16 R(12,16) 1.5003 estimate D2E/DX2 ! ! R17 R(17,18) 1.1466 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6055 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.446 estimate D2E/DX2 ! ! A3 A(2,1,16) 110.3664 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4462 estimate D2E/DX2 ! ! A5 A(3,1,16) 110.3674 estimate D2E/DX2 ! ! A6 A(4,1,16) 110.5459 estimate D2E/DX2 ! ! A7 A(7,5,8) 108.5976 estimate D2E/DX2 ! ! A8 A(7,5,16) 110.3714 estimate D2E/DX2 ! ! A9 A(7,5,17) 108.4467 estimate D2E/DX2 ! ! A10 A(8,5,16) 110.3742 estimate D2E/DX2 ! ! A11 A(8,5,17) 108.4451 estimate D2E/DX2 ! ! A12 A(16,5,17) 110.5421 estimate D2E/DX2 ! ! A13 A(9,6,10) 108.4512 estimate D2E/DX2 ! ! A14 A(9,6,11) 108.4449 estimate D2E/DX2 ! ! A15 A(9,6,16) 110.5421 estimate D2E/DX2 ! ! A16 A(10,6,11) 108.6049 estimate D2E/DX2 ! ! A17 A(10,6,16) 110.3677 estimate D2E/DX2 ! ! A18 A(11,6,16) 110.3667 estimate D2E/DX2 ! ! A19 A(13,12,14) 108.1971 estimate D2E/DX2 ! ! A20 A(13,12,15) 108.1957 estimate D2E/DX2 ! ! A21 A(13,12,16) 110.7359 estimate D2E/DX2 ! ! A22 A(14,12,15) 108.1987 estimate D2E/DX2 ! ! A23 A(14,12,16) 110.7071 estimate D2E/DX2 ! ! A24 A(15,12,16) 110.7081 estimate D2E/DX2 ! ! A25 A(1,16,5) 110.6182 estimate D2E/DX2 ! ! A26 A(1,16,6) 110.6028 estimate D2E/DX2 ! ! A27 A(1,16,12) 108.2972 estimate D2E/DX2 ! ! A28 A(5,16,6) 110.6013 estimate D2E/DX2 ! ! A29 A(5,16,12) 108.3134 estimate D2E/DX2 ! ! A30 A(6,16,12) 108.3183 estimate D2E/DX2 ! ! A31 L(5,17,18,4,-1) 180.0 estimate D2E/DX2 ! ! A32 L(5,17,18,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,16,5) -178.603 estimate D2E/DX2 ! ! D2 D(2,1,16,6) 58.5042 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -60.0478 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -58.5474 estimate D2E/DX2 ! ! D5 D(3,1,16,6) 178.5598 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 60.0077 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 61.4253 estimate D2E/DX2 ! ! D8 D(4,1,16,6) -61.4675 estimate D2E/DX2 ! ! D9 D(4,1,16,12) 179.9804 estimate D2E/DX2 ! ! D10 D(7,5,16,1) 178.5705 estimate D2E/DX2 ! ! D11 D(7,5,16,6) -58.5358 estimate D2E/DX2 ! ! D12 D(7,5,16,12) 60.0252 estimate D2E/DX2 ! ! D13 D(8,5,16,1) 58.5172 estimate D2E/DX2 ! ! D14 D(8,5,16,6) -178.5891 estimate D2E/DX2 ! ! D15 D(8,5,16,12) -60.0281 estimate D2E/DX2 ! ! D16 D(17,5,16,1) -61.456 estimate D2E/DX2 ! ! D17 D(17,5,16,6) 61.4376 estimate D2E/DX2 ! ! D18 D(17,5,16,12) 179.9987 estimate D2E/DX2 ! ! D19 D(9,6,16,1) 61.4235 estimate D2E/DX2 ! ! D20 D(9,6,16,5) -61.4791 estimate D2E/DX2 ! ! D21 D(9,6,16,12) 179.9628 estimate D2E/DX2 ! ! D22 D(10,6,16,1) -178.5999 estimate D2E/DX2 ! ! D23 D(10,6,16,5) 58.4975 estimate D2E/DX2 ! ! D24 D(10,6,16,12) -60.0606 estimate D2E/DX2 ! ! D25 D(11,6,16,1) -58.5446 estimate D2E/DX2 ! ! D26 D(11,6,16,5) 178.5528 estimate D2E/DX2 ! ! D27 D(11,6,16,12) 59.9947 estimate D2E/DX2 ! ! D28 D(13,12,16,1) -119.9453 estimate D2E/DX2 ! ! D29 D(13,12,16,5) 0.0627 estimate D2E/DX2 ! ! D30 D(13,12,16,6) 120.0624 estimate D2E/DX2 ! ! D31 D(14,12,16,1) 0.0605 estimate D2E/DX2 ! ! D32 D(14,12,16,5) 120.0685 estimate D2E/DX2 ! ! D33 D(14,12,16,6) -119.9318 estimate D2E/DX2 ! ! D34 D(15,12,16,1) 120.05 estimate D2E/DX2 ! ! D35 D(15,12,16,5) -119.942 estimate D2E/DX2 ! ! D36 D(15,12,16,6) 0.0578 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.065835 0.101962 1.358406 2 1 0 -3.814833 0.872099 1.054517 3 1 0 -2.936624 -0.620667 0.517241 4 1 0 -3.466705 -0.451679 2.241401 5 6 0 -0.713786 -0.284861 2.077672 6 6 0 -1.919760 1.764671 2.814407 7 1 0 0.266177 0.200805 2.301896 8 1 0 -0.568519 -1.010572 1.241784 9 1 0 -2.286518 1.261680 3.741474 10 1 0 -0.947891 2.263841 3.044097 11 1 0 -2.660694 2.546143 2.519796 12 6 0 -1.252473 1.484162 0.480544 13 1 0 -0.261475 1.084736 0.154727 14 1 0 -1.971393 1.367128 -0.366530 15 1 0 -1.136596 2.575073 0.691637 16 7 0 -1.743910 0.757583 1.697640 17 6 0 -1.168433 -1.063939 3.325844 18 7 0 -1.506939 -1.643998 4.255165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116449 0.000000 3 H 1.116444 1.813357 0.000000 4 H 1.116645 1.811706 1.811704 0.000000 5 C 2.489801 3.464376 2.736553 2.762825 0.000000 6 C 2.489584 2.735910 3.464221 2.762894 2.489525 7 H 3.464426 4.319865 3.757359 3.789961 1.116456 8 H 2.736406 3.757402 2.506973 3.116260 1.116452 9 H 2.762479 3.115647 3.789663 2.564890 2.762881 10 H 3.464240 3.756957 4.319774 3.789828 2.735812 11 H 2.736235 2.506292 3.757000 3.116744 3.464176 12 C 2.443235 2.696248 2.695925 3.427962 2.443450 13 H 3.206107 3.671674 3.193155 4.121684 2.403768 14 H 2.402884 2.379642 2.379926 3.513591 3.206988 15 H 3.206683 3.194488 3.671956 4.122184 3.206101 16 N 1.514068 2.171507 2.171515 2.173939 1.514025 17 C 2.971577 3.988810 3.348320 2.613988 1.540000 18 N 3.724211 4.679879 4.130773 3.052466 2.686600 6 7 8 9 10 6 C 0.000000 7 H 2.736177 0.000000 8 H 3.464241 1.813281 0.000000 9 H 1.116676 3.116744 3.789867 0.000000 10 H 1.116448 2.506180 3.756864 1.811790 0.000000 11 H 1.116457 3.756949 4.319807 1.811725 1.813362 12 C 2.443537 2.696410 2.696474 3.428179 2.696753 13 H 3.207198 2.381194 2.380396 4.122725 3.195295 14 H 3.206099 3.672537 3.195025 4.121422 3.672060 15 H 2.403383 3.193408 3.671814 3.514090 2.380450 16 N 1.514041 2.171538 2.171570 2.173890 2.171499 17 C 2.971043 2.169367 2.169343 2.613688 3.346960 18 N 3.723605 3.219083 3.219056 3.051981 4.129217 11 12 13 14 15 11 H 0.000000 12 C 2.696191 0.000000 13 H 3.672263 1.117038 0.000000 14 H 3.193132 1.117174 1.809772 0.000000 15 H 2.380311 1.117173 1.809755 1.809899 0.000000 16 N 2.171493 1.500250 2.164537 2.164276 2.164288 17 C 3.988640 3.820421 3.936415 4.493157 4.492490 18 N 4.679737 4.908961 5.080429 5.535582 5.535020 16 17 18 16 N 0.000000 17 C 2.510013 0.000000 18 N 3.516345 1.146600 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): 4.4470735 1.7124450 1.7073287 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 313.1189509174 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= 1.25D-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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.377287055 A.U. after 15 cycles NFock= 15 Conv=0.47D-09 -V/T= 2.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.67339 -14.50741 -10.48150 -10.43253 -10.43131 Alpha occ. eigenvalues -- -10.43130 -10.39973 -1.21777 -1.07716 -0.96162 Alpha occ. eigenvalues -- -0.93316 -0.93210 -0.82940 -0.73466 -0.71936 Alpha occ. eigenvalues -- -0.71327 -0.66221 -0.64879 -0.61331 -0.60455 Alpha occ. eigenvalues -- -0.59427 -0.58564 -0.58117 -0.57488 -0.51945 Alpha occ. eigenvalues -- -0.50805 -0.50068 Alpha virt. eigenvalues -- -0.17111 -0.13350 -0.11975 -0.08975 -0.08396 Alpha virt. eigenvalues -- -0.07941 -0.06507 -0.04947 -0.04784 -0.04615 Alpha virt. eigenvalues -- -0.03955 -0.03168 -0.02817 -0.01400 -0.00425 Alpha virt. eigenvalues -- 0.01242 0.04081 0.04367 0.18619 0.27482 Alpha virt. eigenvalues -- 0.28559 0.30202 0.33235 0.35665 0.38175 Alpha virt. eigenvalues -- 0.40356 0.40798 0.42969 0.46198 0.47379 Alpha virt. eigenvalues -- 0.49007 0.52877 0.53532 0.57845 0.58606 Alpha virt. eigenvalues -- 0.59557 0.61553 0.62902 0.64222 0.64826 Alpha virt. eigenvalues -- 0.65817 0.65819 0.69270 0.70786 0.71273 Alpha virt. eigenvalues -- 0.73049 0.74660 0.75328 0.76155 0.78514 Alpha virt. eigenvalues -- 0.80782 0.85287 0.97246 1.01451 1.09862 Alpha virt. eigenvalues -- 1.12714 1.17776 1.25648 1.26476 1.32085 Alpha virt. eigenvalues -- 1.34755 1.35447 1.36571 1.47687 1.50397 Alpha virt. eigenvalues -- 1.55106 1.56204 1.56872 1.60280 1.61654 Alpha virt. eigenvalues -- 1.64691 1.66616 1.67955 1.68336 1.75330 Alpha virt. eigenvalues -- 1.77112 1.80947 1.81370 1.82490 1.83047 Alpha virt. eigenvalues -- 1.84871 1.85576 1.86679 1.86873 1.88230 Alpha virt. eigenvalues -- 1.90607 1.91358 1.93755 1.96313 2.05897 Alpha virt. eigenvalues -- 2.11727 2.12429 2.17124 2.22062 2.22690 Alpha virt. eigenvalues -- 2.26301 2.31901 2.36522 2.37226 2.41437 Alpha virt. eigenvalues -- 2.42106 2.46876 2.50541 2.50914 2.52626 Alpha virt. eigenvalues -- 2.58904 2.61112 2.61734 2.62769 2.64819 Alpha virt. eigenvalues -- 2.64986 2.70069 2.71514 2.73946 2.88255 Alpha virt. eigenvalues -- 2.94029 2.95422 2.96039 3.12290 3.15734 Alpha virt. eigenvalues -- 3.16136 3.18594 3.18596 3.19709 3.24009 Alpha virt. eigenvalues -- 3.25785 3.90937 3.98301 4.06989 4.27974 Alpha virt. eigenvalues -- 4.30565 4.30711 4.51282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.974992 0.385616 0.384383 0.382562 -0.041687 -0.042284 2 H 0.385616 0.491029 -0.023334 -0.020801 0.003408 -0.002685 3 H 0.384383 -0.023334 0.499061 -0.022068 -0.000992 0.003242 4 H 0.382562 -0.020801 -0.022068 0.473742 -0.005298 -0.002339 5 C -0.041687 0.003408 -0.000992 -0.005298 5.051325 -0.041720 6 C -0.042284 -0.002685 0.003242 -0.002339 -0.041720 4.974985 7 H 0.003198 -0.000119 0.000020 0.000070 0.383931 -0.002304 8 H -0.002298 -0.000032 0.002851 -0.000206 0.383919 0.003199 9 H -0.002337 -0.000235 0.000015 0.002016 -0.005305 0.382566 10 H 0.003242 0.000030 -0.000151 0.000015 -0.000987 0.384381 11 H -0.002686 0.002858 0.000029 -0.000234 0.003410 0.385609 12 C -0.040771 -0.003800 -0.003435 0.003803 -0.039597 -0.040741 13 H 0.001760 0.000058 0.000358 -0.000158 -0.000037 0.001770 14 H -0.002264 0.000221 0.000298 0.000428 0.001224 0.001554 15 H 0.001564 0.000298 0.000048 -0.000170 0.001215 -0.002261 16 N 0.233444 -0.025854 -0.028068 -0.027827 0.229422 0.233434 17 C -0.006067 0.000172 -0.000991 0.008764 0.257384 -0.006067 18 N -0.001437 0.000023 -0.000023 0.001827 -0.068073 -0.001439 7 8 9 10 11 12 1 C 0.003198 -0.002298 -0.002337 0.003242 -0.002686 -0.040771 2 H -0.000119 -0.000032 -0.000235 0.000030 0.002858 -0.003800 3 H 0.000020 0.002851 0.000015 -0.000151 0.000029 -0.003435 4 H 0.000070 -0.000206 0.002016 0.000015 -0.000234 0.003803 5 C 0.383931 0.383919 -0.005305 -0.000987 0.003410 -0.039597 6 C -0.002304 0.003199 0.382566 0.384381 0.385609 -0.040741 7 H 0.467826 -0.021254 -0.000205 0.002854 -0.000032 -0.002623 8 H -0.021254 0.467831 0.000070 0.000020 -0.000119 -0.002632 9 H -0.000205 0.000070 0.473724 -0.022062 -0.020803 0.003800 10 H 0.002854 0.000020 -0.022062 0.499052 -0.023331 -0.003434 11 H -0.000032 -0.000119 -0.020803 -0.023331 0.491055 -0.003789 12 C -0.002623 -0.002632 0.003800 -0.003434 -0.003789 4.978942 13 H 0.000348 0.000358 -0.000158 0.000356 0.000058 0.384325 14 H -0.000002 0.000322 -0.000170 0.000047 0.000300 0.388247 15 H 0.000324 -0.000002 0.000427 0.000310 0.000215 0.388228 16 N -0.028673 -0.028668 -0.027826 -0.028071 -0.025860 0.205668 17 C -0.028497 -0.028487 0.008765 -0.000996 0.000173 0.004417 18 N -0.000293 -0.000292 0.001828 -0.000023 0.000023 -0.000041 13 14 15 16 17 18 1 C 0.001760 -0.002264 0.001564 0.233444 -0.006067 -0.001437 2 H 0.000058 0.000221 0.000298 -0.025854 0.000172 0.000023 3 H 0.000358 0.000298 0.000048 -0.028068 -0.000991 -0.000023 4 H -0.000158 0.000428 -0.000170 -0.027827 0.008764 0.001827 5 C -0.000037 0.001224 0.001215 0.229422 0.257384 -0.068073 6 C 0.001770 0.001554 -0.002261 0.233434 -0.006067 -0.001439 7 H 0.000348 -0.000002 0.000324 -0.028673 -0.028497 -0.000293 8 H 0.000358 0.000322 -0.000002 -0.028668 -0.028487 -0.000292 9 H -0.000158 -0.000170 0.000427 -0.027826 0.008765 0.001828 10 H 0.000356 0.000047 0.000310 -0.028071 -0.000996 -0.000023 11 H 0.000058 0.000300 0.000215 -0.025860 0.000173 0.000023 12 C 0.384325 0.388247 0.388228 0.205668 0.004417 -0.000041 13 H 0.494580 -0.020854 -0.020852 -0.031614 0.000825 0.000002 14 H -0.020854 0.484882 -0.020696 -0.029555 -0.000194 0.000000 15 H -0.020852 -0.020696 0.484896 -0.029552 -0.000194 0.000000 16 N -0.031614 -0.029555 -0.029552 6.827175 -0.037626 -0.000635 17 C 0.000825 -0.000194 -0.000194 -0.037626 4.679590 0.802765 18 N 0.000002 0.000000 0.000000 -0.000635 0.802765 6.654483 Mulliken charges: 1 1 C -0.228930 2 H 0.193147 3 H 0.188756 4 H 0.205874 5 C -0.111543 6 C -0.228899 7 H 0.225433 8 H 0.225420 9 H 0.205890 10 H 0.188749 11 H 0.193125 12 C -0.216570 13 H 0.188875 14 H 0.196212 15 H 0.196202 16 N -0.379312 17 C 0.346265 18 N -0.388695 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358847 5 C 0.339310 6 C 0.358865 12 C 0.364719 16 N -0.379312 17 C 0.346265 18 N -0.388695 Electronic spatial extent (au): = 2283.9006 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7024 Y= 5.2203 Z= 5.8162 Tot= 10.9730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0830 YY= -34.2460 ZZ= -36.0821 XY= -9.4820 XZ= -8.7140 YZ= 13.6507 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3874 YY= -3.7757 ZZ= -5.6117 XY= -9.4820 XZ= -8.7140 YZ= 13.6507 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 145.2554 YYY= -8.1660 ZZZ= -294.3434 XYY= 56.8328 XXY= 8.6853 XXZ= -64.9237 XZZ= 61.6726 YZZ= 40.8645 YYZ= -86.0618 XYZ= -25.1715 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -696.0200 YYYY= -396.5206 ZZZZ= -1831.0498 XXXY= 26.4932 XXXZ= 353.1327 YYYX= 27.7549 YYYZ= 98.6987 ZZZX= 471.4274 ZZZY= 246.1691 XXYY= -193.0776 XXZZ= -382.6776 YYZZ= -356.2092 XXYZ= 61.6493 YYXZ= 135.3344 ZZXY= -68.1950 N-N= 3.131189509174D+02 E-N=-1.324308665176D+03 KE= 3.029961649580D+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 -0.023160211 -0.013757783 0.001100640 2 1 0.014531713 -0.007800928 0.005195881 3 1 0.002379045 0.011347221 0.011821563 4 1 0.008633558 0.009056714 -0.010739926 5 6 0.003423283 -0.029321956 0.030780862 6 6 -0.005511430 0.011928779 0.023539947 7 1 -0.014919972 -0.003101716 -0.003752314 8 1 -0.004668262 0.011771473 0.009261623 9 1 0.005212063 0.004069172 -0.015123332 10 1 -0.011975394 -0.009470420 -0.006415670 11 1 0.010367906 -0.013839709 -0.000082988 12 6 0.014212206 0.018050688 -0.031761271 13 1 -0.014771958 0.005366436 0.005517022 14 1 0.010721112 0.000727371 0.014294534 15 1 -0.001988657 -0.017674247 -0.001819564 16 7 -0.004410223 0.002952240 0.000080907 17 6 0.021986713 0.036026263 -0.058476412 18 7 -0.010061492 -0.016329597 0.026578497 ------------------------------------------------------------------- Cartesian Forces: Max 0.058476412 RMS 0.016223375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039337739 RMS 0.008614378 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 0.00366 0.04327 Eigenvalues --- 0.04989 0.04991 0.05044 0.05044 0.05532 Eigenvalues --- 0.05532 0.05532 0.05544 0.05544 0.05573 Eigenvalues --- 0.05576 0.05808 0.14390 0.14394 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 --- 0.22348 0.28519 0.30945 0.30948 0.30949 Eigenvalues --- 0.31852 0.31852 0.31866 0.31903 0.31906 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.31927 0.32351 1.36980 RFO step: Lambda=-1.85871051D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04003898 RMS(Int)= 0.00054046 Iteration 2 RMS(Cart)= 0.00042534 RMS(Int)= 0.00024946 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00024946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10978 -0.01654 0.00000 -0.04897 -0.04897 2.06081 R2 2.10977 -0.01598 0.00000 -0.04729 -0.04729 2.06249 R3 2.11015 -0.01608 0.00000 -0.04763 -0.04763 2.06252 R4 2.86117 -0.00323 0.00000 -0.00986 -0.00986 2.85131 R5 2.10980 -0.01520 0.00000 -0.04499 -0.04499 2.06481 R6 2.10979 -0.01519 0.00000 -0.04497 -0.04497 2.06482 R7 2.86109 -0.00112 0.00000 -0.00343 -0.00343 2.85766 R8 2.91018 -0.03934 0.00000 -0.12950 -0.12950 2.78068 R9 2.11021 -0.01610 0.00000 -0.04769 -0.04769 2.06252 R10 2.10978 -0.01598 0.00000 -0.04729 -0.04729 2.06249 R11 2.10980 -0.01655 0.00000 -0.04897 -0.04897 2.06083 R12 2.86112 -0.00323 0.00000 -0.00984 -0.00984 2.85128 R13 2.11090 -0.01663 0.00000 -0.04932 -0.04932 2.06158 R14 2.11115 -0.01781 0.00000 -0.05284 -0.05284 2.05831 R15 2.11115 -0.01781 0.00000 -0.05283 -0.05283 2.05832 R16 2.83506 0.01698 0.00000 0.04964 0.04964 2.88470 R17 2.16676 0.03277 0.00000 0.02361 0.02361 2.19037 A1 1.89552 0.00495 0.00000 0.02601 0.02551 1.92103 A2 1.89274 0.00455 0.00000 0.02529 0.02498 1.91772 A3 1.92626 -0.00569 0.00000 -0.03287 -0.03327 1.89299 A4 1.89274 0.00423 0.00000 0.02558 0.02541 1.91815 A5 1.92627 -0.00443 0.00000 -0.02470 -0.02503 1.90125 A6 1.92939 -0.00315 0.00000 -0.01673 -0.01696 1.91243 A7 1.89538 0.00427 0.00000 0.01873 0.01809 1.91347 A8 1.92634 -0.00503 0.00000 -0.02878 -0.02904 1.89730 A9 1.89275 0.00197 0.00000 0.01495 0.01504 1.90779 A10 1.92639 -0.00502 0.00000 -0.02878 -0.02904 1.89736 A11 1.89272 0.00197 0.00000 0.01495 0.01504 1.90777 A12 1.92932 0.00212 0.00000 0.01058 0.01068 1.94000 A13 1.89283 0.00422 0.00000 0.02552 0.02535 1.91818 A14 1.89272 0.00455 0.00000 0.02531 0.02500 1.91772 A15 1.92932 -0.00314 0.00000 -0.01668 -0.01691 1.91241 A16 1.89551 0.00495 0.00000 0.02600 0.02549 1.92101 A17 1.92628 -0.00443 0.00000 -0.02474 -0.02507 1.90121 A18 1.92626 -0.00569 0.00000 -0.03284 -0.03324 1.89303 A19 1.88840 0.00117 0.00000 0.00627 0.00624 1.89464 A20 1.88837 0.00117 0.00000 0.00628 0.00626 1.89463 A21 1.93271 -0.00065 0.00000 -0.00389 -0.00392 1.92879 A22 1.88842 0.00183 0.00000 0.01080 0.01076 1.89918 A23 1.93220 -0.00167 0.00000 -0.00921 -0.00924 1.92297 A24 1.93222 -0.00168 0.00000 -0.00924 -0.00927 1.92295 A25 1.93065 -0.00053 0.00000 -0.01743 -0.01811 1.91255 A26 1.93038 -0.00274 0.00000 -0.02600 -0.02694 1.90344 A27 1.89014 0.00246 0.00000 0.02997 0.03025 1.92039 A28 1.93036 -0.00048 0.00000 -0.01716 -0.01783 1.91252 A29 1.89043 -0.00094 0.00000 0.00382 0.00412 1.89455 A30 1.89051 0.00240 0.00000 0.02959 0.02987 1.92038 A31 3.14159 -0.00087 0.00000 -0.01253 -0.01253 3.12906 A32 3.14159 0.00049 0.00000 0.00709 0.00709 3.14869 D1 -3.11721 -0.00086 0.00000 -0.01976 -0.01963 -3.13684 D2 1.02109 0.00201 0.00000 0.03209 0.03178 1.05287 D3 -1.04803 -0.00082 0.00000 -0.00701 -0.00699 -1.05503 D4 -1.02184 -0.00121 0.00000 -0.02441 -0.02414 -1.04599 D5 3.11646 0.00166 0.00000 0.02743 0.02727 -3.13946 D6 1.04733 -0.00116 0.00000 -0.01167 -0.01150 1.03583 D7 1.07207 -0.00082 0.00000 -0.01927 -0.01912 1.05295 D8 -1.07281 0.00204 0.00000 0.03258 0.03229 -1.04052 D9 3.14125 -0.00078 0.00000 -0.00652 -0.00649 3.13476 D10 3.11664 0.00152 0.00000 0.02170 0.02190 3.13854 D11 -1.02164 -0.00266 0.00000 -0.03529 -0.03509 -1.05673 D12 1.04764 -0.00059 0.00000 -0.00695 -0.00675 1.04089 D13 1.02132 0.00267 0.00000 0.03542 0.03521 1.05653 D14 -3.11697 -0.00151 0.00000 -0.02157 -0.02177 -3.13874 D15 -1.04769 0.00056 0.00000 0.00677 0.00657 -1.04112 D16 -1.07261 0.00210 0.00000 0.02855 0.02855 -1.04406 D17 1.07229 -0.00208 0.00000 -0.02844 -0.02844 1.04385 D18 3.14157 -0.00001 0.00000 -0.00009 -0.00009 3.14148 D19 1.07204 -0.00206 0.00000 -0.03262 -0.03233 1.03971 D20 -1.07301 0.00084 0.00000 0.01937 0.01924 -1.05378 D21 3.14094 0.00080 0.00000 0.00671 0.00667 -3.13557 D22 -3.11716 -0.00168 0.00000 -0.02754 -0.02738 3.13865 D23 1.02097 0.00121 0.00000 0.02446 0.02419 1.04517 D24 -1.04825 0.00117 0.00000 0.01180 0.01163 -1.03663 D25 -1.02180 -0.00203 0.00000 -0.03221 -0.03191 -1.05370 D26 3.11633 0.00087 0.00000 0.01978 0.01966 3.13599 D27 1.04710 0.00083 0.00000 0.00712 0.00710 1.05420 D28 -2.09344 -0.00024 0.00000 0.00165 0.00189 -2.09155 D29 0.00109 -0.00001 0.00000 0.00012 0.00012 0.00122 D30 2.09548 0.00026 0.00000 -0.00130 -0.00154 2.09395 D31 0.00106 -0.00030 0.00000 0.00092 0.00115 0.00221 D32 2.09559 -0.00006 0.00000 -0.00061 -0.00061 2.09498 D33 -2.09320 0.00020 0.00000 -0.00203 -0.00227 -2.09547 D34 2.09527 -0.00019 0.00000 0.00239 0.00262 2.09789 D35 -2.09338 0.00005 0.00000 0.00085 0.00086 -2.09252 D36 0.00101 0.00031 0.00000 -0.00057 -0.00080 0.00021 Item Value Threshold Converged? Maximum Force 0.039338 0.000450 NO RMS Force 0.008614 0.000300 NO Maximum Displacement 0.105681 0.001800 NO RMS Displacement 0.040195 0.001200 NO Predicted change in Energy=-9.962662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.064924 0.099367 1.387930 2 1 0 -3.781267 0.869387 1.099506 3 1 0 -2.925497 -0.608156 0.568679 4 1 0 -3.421885 -0.425760 2.275659 5 6 0 -0.728954 -0.283272 2.087645 6 6 0 -1.933623 1.740990 2.825031 7 1 0 0.221130 0.212703 2.300328 8 1 0 -0.601089 -0.980450 1.256088 9 1 0 -2.295071 1.210613 3.707809 10 1 0 -0.976965 2.218454 3.044197 11 1 0 -2.664014 2.490219 2.517676 12 6 0 -1.230887 1.494218 0.452300 13 1 0 -0.263426 1.093532 0.146329 14 1 0 -1.932174 1.374441 -0.372461 15 1 0 -1.115000 2.556474 0.663425 16 7 0 -1.744727 0.764271 1.690606 17 6 0 -1.168754 -1.024191 3.280477 18 7 0 -1.529079 -1.598674 4.220493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090535 0.000000 3 H 1.091421 1.788086 0.000000 4 H 1.091440 1.786028 1.787023 0.000000 5 C 2.468353 3.409055 2.690280 2.703244 0.000000 6 C 2.457647 2.674120 3.404912 2.685431 2.468320 7 H 3.412252 4.229939 3.684247 3.698621 1.092650 8 H 2.693301 3.682383 2.452347 3.050262 1.092655 9 H 2.685028 3.021334 3.682321 2.449179 2.703580 10 H 3.404897 3.669593 4.232574 3.682411 2.689820 11 H 2.674552 2.426223 3.669726 3.022561 3.409051 12 C 2.486906 2.704390 2.702817 3.436775 2.466933 13 H 3.221542 3.651575 3.187592 4.100995 2.425080 14 H 2.451104 2.416798 2.408967 3.531643 3.201229 15 H 3.219393 3.185186 3.647157 4.100578 3.200248 16 N 1.508850 2.123192 2.129904 2.138064 1.512210 17 C 2.905095 3.894547 3.257772 2.538578 1.471474 18 N 3.642193 4.572115 4.033219 2.956488 2.630499 6 7 8 9 10 6 C 0.000000 7 H 2.693313 0.000000 8 H 3.412252 1.786084 0.000000 9 H 1.091440 3.050917 3.698820 0.000000 10 H 1.091421 2.451899 3.683966 1.787044 0.000000 11 H 1.090542 3.682169 4.229989 1.786036 1.788075 12 C 2.486882 2.676909 2.677069 3.436751 2.703132 13 H 3.222453 2.377050 2.376338 4.101881 3.189393 14 H 3.218433 3.623555 3.157446 4.099650 3.646688 15 H 2.451061 3.155624 3.622870 3.531598 2.408608 16 N 1.508834 2.130864 2.130907 2.138038 2.129863 17 C 2.904941 2.102944 2.102929 2.538809 3.256893 18 N 3.642022 3.167230 3.167185 2.956634 4.032240 11 12 13 14 15 11 H 0.000000 12 C 2.704005 0.000000 13 H 3.651964 1.090939 0.000000 14 H 3.183306 1.089211 1.769964 0.000000 15 H 2.417039 1.089216 1.769962 1.771450 0.000000 16 N 2.123211 1.526518 2.165054 2.159558 2.159549 17 C 3.894707 3.787457 3.889378 4.436237 4.435427 18 N 4.572385 4.884073 5.044667 5.486084 5.485385 16 17 18 16 N 0.000000 17 C 2.461307 0.000000 18 N 3.468478 1.159092 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): 4.5152095 1.7620014 1.7435384 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 316.2172758950 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= 1.13D-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= -0.003093 0.010823 -0.009909 Rot= 1.000000 0.000255 0.000390 0.000339 Ang= 0.07 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.387345897 A.U. after 13 cycles NFock= 13 Conv=0.72D-09 -V/T= 2.0098 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 -0.004908029 -0.002235399 -0.001675002 2 1 0.000687267 -0.000087208 -0.000102050 3 1 0.000095629 0.000595274 0.000224270 4 1 0.001083881 0.000916372 -0.000460863 5 6 0.000691421 -0.008978638 0.009718638 6 6 -0.000563013 0.004078767 0.003857705 7 1 0.000378953 0.000894517 -0.001722928 8 1 0.000594828 0.001213690 -0.001451021 9 1 0.000316134 -0.000207821 -0.001441355 10 1 -0.000430102 -0.000171042 -0.000442168 11 1 0.000507649 -0.000355202 -0.000335561 12 6 0.003091801 0.003109737 -0.005972388 13 1 -0.000710443 -0.001201066 0.001920288 14 1 -0.001355867 -0.001320437 0.001603216 15 1 -0.000820137 -0.000565551 0.002266464 16 7 -0.001093199 0.002637308 -0.002156265 17 6 0.002772120 0.002265382 -0.004771165 18 7 -0.000338893 -0.000588681 0.000940185 ------------------------------------------------------------------- Cartesian Forces: Max 0.009718638 RMS 0.002638450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007063120 RMS 0.001430959 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.01D-02 DEPred=-9.96D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1614D-01 Trust test= 1.01D+00 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00366 0.04697 Eigenvalues --- 0.04836 0.04981 0.05044 0.05055 0.05573 Eigenvalues --- 0.05641 0.05666 0.05753 0.05754 0.05854 Eigenvalues --- 0.05854 0.06038 0.14274 0.14478 0.15125 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16342 Eigenvalues --- 0.22252 0.26858 0.30315 0.30946 0.30952 Eigenvalues --- 0.31852 0.31856 0.31877 0.31892 0.31905 Eigenvalues --- 0.31922 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.32309 0.35481 1.36655 RFO step: Lambda=-9.45533660D-04 EMin= 2.29995879D-03 Quartic linear search produced a step of 0.05321. Iteration 1 RMS(Cart)= 0.02325531 RMS(Int)= 0.00020284 Iteration 2 RMS(Cart)= 0.00024096 RMS(Int)= 0.00008698 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 -0.00049 -0.00261 -0.00131 -0.00391 2.05690 R2 2.06249 -0.00054 -0.00252 -0.00150 -0.00402 2.05847 R3 2.06252 -0.00117 -0.00253 -0.00357 -0.00610 2.05642 R4 2.85131 0.00342 -0.00052 0.01168 0.01115 2.86246 R5 2.06481 0.00040 -0.00239 0.00159 -0.00081 2.06400 R6 2.06482 0.00040 -0.00239 0.00158 -0.00081 2.06401 R7 2.85766 0.00706 -0.00018 0.02399 0.02381 2.88147 R8 2.78068 -0.00468 -0.00689 -0.01634 -0.02323 2.75745 R9 2.06252 -0.00117 -0.00254 -0.00357 -0.00610 2.05642 R10 2.06249 -0.00054 -0.00252 -0.00150 -0.00401 2.05847 R11 2.06083 -0.00049 -0.00261 -0.00132 -0.00392 2.05690 R12 2.85128 0.00342 -0.00052 0.01166 0.01114 2.86242 R13 2.06158 -0.00073 -0.00262 -0.00210 -0.00473 2.05685 R14 2.05831 -0.00020 -0.00281 -0.00033 -0.00314 2.05517 R15 2.05832 -0.00020 -0.00281 -0.00034 -0.00316 2.05517 R16 2.88470 0.00023 0.00264 0.00045 0.00309 2.88779 R17 2.19037 0.00116 0.00126 0.00087 0.00213 2.19250 A1 1.92103 0.00016 0.00136 0.00037 0.00170 1.92273 A2 1.91772 0.00074 0.00133 0.00422 0.00551 1.92323 A3 1.89299 -0.00040 -0.00177 -0.00251 -0.00432 1.88867 A4 1.91815 0.00070 0.00135 0.00493 0.00627 1.92442 A5 1.90125 -0.00004 -0.00133 0.00021 -0.00115 1.90010 A6 1.91243 -0.00120 -0.00090 -0.00741 -0.00834 1.90408 A7 1.91347 0.00009 0.00096 -0.01409 -0.01362 1.89986 A8 1.89730 -0.00197 -0.00155 -0.01432 -0.01606 1.88124 A9 1.90779 0.00010 0.00080 0.01031 0.01116 1.91895 A10 1.89736 -0.00197 -0.00154 -0.01433 -0.01607 1.88129 A11 1.90777 0.00010 0.00080 0.01038 0.01123 1.91899 A12 1.94000 0.00360 0.00057 0.02136 0.02198 1.96198 A13 1.91818 0.00069 0.00135 0.00489 0.00622 1.92441 A14 1.91772 0.00074 0.00133 0.00426 0.00555 1.92327 A15 1.91241 -0.00119 -0.00090 -0.00739 -0.00832 1.90409 A16 1.92101 0.00017 0.00136 0.00038 0.00170 1.92271 A17 1.90121 -0.00004 -0.00133 0.00021 -0.00115 1.90006 A18 1.89303 -0.00040 -0.00177 -0.00254 -0.00434 1.88868 A19 1.89464 0.00244 0.00033 0.01617 0.01638 1.91102 A20 1.89463 0.00244 0.00033 0.01618 0.01640 1.91103 A21 1.92879 -0.00215 -0.00021 -0.01373 -0.01406 1.91473 A22 1.89918 0.00253 0.00057 0.01586 0.01627 1.91545 A23 1.92297 -0.00253 -0.00049 -0.01658 -0.01722 1.90575 A24 1.92295 -0.00252 -0.00049 -0.01650 -0.01713 1.90582 A25 1.91255 0.00049 -0.00096 0.00976 0.00870 1.92124 A26 1.90344 0.00002 -0.00143 0.00481 0.00322 1.90666 A27 1.92039 -0.00024 0.00161 -0.00803 -0.00638 1.91401 A28 1.91252 0.00049 -0.00095 0.00971 0.00865 1.92118 A29 1.89455 -0.00053 0.00022 -0.00816 -0.00788 1.88666 A30 1.92038 -0.00023 0.00159 -0.00798 -0.00636 1.91402 A31 3.12906 0.00005 -0.00067 0.00155 0.00088 3.12994 A32 3.14869 -0.00002 0.00038 -0.00078 -0.00041 3.14828 D1 -3.13684 0.00050 -0.00104 0.01886 0.01784 -3.11901 D2 1.05287 -0.00041 0.00169 -0.00182 -0.00015 1.05272 D3 -1.05503 0.00001 -0.00037 0.00995 0.00958 -1.04545 D4 -1.04599 0.00044 -0.00128 0.01795 0.01669 -1.02929 D5 -3.13946 -0.00046 0.00145 -0.00273 -0.00129 -3.14075 D6 1.03583 -0.00005 -0.00061 0.00905 0.00844 1.04427 D7 1.05295 0.00054 -0.00102 0.01962 0.01861 1.07156 D8 -1.04052 -0.00036 0.00172 -0.00106 0.00063 -1.03989 D9 3.13476 0.00005 -0.00035 0.01071 0.01036 -3.13807 D10 3.13854 -0.00139 0.00117 -0.02573 -0.02444 3.11410 D11 -1.05673 -0.00077 -0.00187 -0.00793 -0.00962 -1.06635 D12 1.04089 -0.00108 -0.00036 -0.01682 -0.01702 1.02387 D13 1.05653 0.00077 0.00187 0.00781 0.00950 1.06603 D14 -3.13874 0.00139 -0.00116 0.02560 0.02432 -3.11442 D15 -1.04112 0.00108 0.00035 0.01672 0.01692 -1.02420 D16 -1.04406 -0.00031 0.00152 -0.00900 -0.00751 -1.05157 D17 1.04385 0.00031 -0.00151 0.00880 0.00731 1.05117 D18 3.14148 0.00000 -0.00001 -0.00009 -0.00009 3.14138 D19 1.03971 0.00037 -0.00172 0.00131 -0.00039 1.03932 D20 -1.05378 -0.00054 0.00102 -0.01941 -0.01840 -1.07217 D21 -3.13557 -0.00005 0.00035 -0.01049 -0.01013 3.13749 D22 3.13865 0.00047 -0.00146 0.00294 0.00150 3.14015 D23 1.04517 -0.00044 0.00129 -0.01777 -0.01651 1.02865 D24 -1.03663 0.00005 0.00062 -0.00886 -0.00825 -1.04487 D25 -1.05370 0.00041 -0.00170 0.00203 0.00035 -1.05336 D26 3.13599 -0.00050 0.00105 -0.01868 -0.01766 3.11833 D27 1.05420 -0.00001 0.00038 -0.00977 -0.00939 1.04481 D28 -2.09155 -0.00013 0.00010 -0.00140 -0.00130 -2.09285 D29 0.00122 0.00001 0.00001 0.00071 0.00072 0.00193 D30 2.09395 0.00014 -0.00008 0.00279 0.00270 2.09665 D31 0.00221 -0.00010 0.00006 -0.00074 -0.00069 0.00152 D32 2.09498 0.00004 -0.00003 0.00137 0.00133 2.09631 D33 -2.09547 0.00017 -0.00012 0.00345 0.00331 -2.09216 D34 2.09789 -0.00017 0.00014 -0.00214 -0.00198 2.09591 D35 -2.09252 -0.00003 0.00005 -0.00002 0.00003 -2.09249 D36 0.00021 0.00010 -0.00004 0.00205 0.00202 0.00223 Item Value Threshold Converged? Maximum Force 0.007063 0.000450 NO RMS Force 0.001431 0.000300 NO Maximum Displacement 0.101626 0.001800 NO RMS Displacement 0.023202 0.001200 NO Predicted change in Energy=-5.055102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.079447 0.106816 1.380089 2 1 0 -3.779224 0.883303 1.076556 3 1 0 -2.935133 -0.606364 0.569464 4 1 0 -3.445898 -0.402408 2.269250 5 6 0 -0.727587 -0.292734 2.097405 6 6 0 -1.942513 1.756711 2.824575 7 1 0 0.219363 0.216554 2.289394 8 1 0 -0.598543 -0.970403 1.250607 9 1 0 -2.319798 1.232672 3.700497 10 1 0 -0.984297 2.224002 3.048245 11 1 0 -2.659348 2.508106 2.498522 12 6 0 -1.227301 1.487333 0.457406 13 1 0 -0.263266 1.071662 0.170089 14 1 0 -1.935426 1.358909 -0.357963 15 1 0 -1.113840 2.545297 0.682346 16 7 0 -1.751743 0.763553 1.696903 17 6 0 -1.136905 -1.044723 3.279004 18 7 0 -1.475300 -1.634119 4.219327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088464 0.000000 3 H 1.089296 1.785704 0.000000 4 H 1.088211 1.785128 1.786548 0.000000 5 C 2.491069 3.426030 2.703003 2.725944 0.000000 6 C 2.470083 2.681776 3.413933 2.688931 2.490992 7 H 3.423598 4.231339 3.685946 3.717212 1.092222 8 H 2.707776 3.685546 2.460921 3.076960 1.092224 9 H 2.688663 3.022756 3.682941 2.447459 2.726151 10 H 3.413923 3.673779 4.238052 3.682980 2.702583 11 H 2.682083 2.432303 3.673860 3.023627 3.425974 12 C 2.487492 2.694533 2.704221 3.431629 2.471427 13 H 3.213394 3.635811 3.180274 4.087604 2.406598 14 H 2.428445 2.384037 2.392035 3.505141 3.196190 15 H 3.208838 3.165738 3.641814 4.079917 3.194683 16 N 1.514751 2.123640 2.132651 2.134762 1.524808 17 C 2.950490 3.943338 3.281370 2.600696 1.459179 18 N 3.696676 4.639234 4.063113 3.033672 2.619340 6 7 8 9 10 6 C 0.000000 7 H 2.707806 0.000000 8 H 3.423562 1.776771 0.000000 9 H 1.088210 3.077507 3.717286 0.000000 10 H 1.089296 2.460590 3.685720 1.786541 0.000000 11 H 1.088466 3.685366 4.231339 1.785153 1.785695 12 C 2.487485 2.657800 2.658002 3.431624 2.704474 13 H 3.214880 2.335721 2.334515 4.088890 3.183010 14 H 3.207311 3.599527 3.130567 4.078575 3.640781 15 H 2.428520 3.127791 3.598416 3.505218 2.391127 16 N 1.514727 2.129675 2.129708 2.134747 2.132606 17 C 2.950177 2.099907 2.099940 2.600658 3.280412 18 N 3.696126 3.165678 3.165836 3.033291 4.061725 11 12 13 14 15 11 H 0.000000 12 C 2.694233 0.000000 13 H 3.636781 1.088438 0.000000 14 H 3.162946 1.087548 1.776927 0.000000 15 H 2.385051 1.087547 1.776931 1.778979 0.000000 16 N 2.123630 1.528153 2.154450 2.147246 2.147291 17 C 3.943296 3.792215 3.861046 4.431999 4.430734 18 N 4.639091 4.894591 5.018626 5.488307 5.487112 16 17 18 16 N 0.000000 17 C 2.480107 0.000000 18 N 3.491113 1.160218 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): 4.4733355 1.7431936 1.7236451 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 315.3160451818 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= 1.12D-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= -0.004407 0.015354 -0.013969 Rot= 0.999994 -0.001545 -0.002267 -0.001999 Ang= -0.39 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.387751739 A.U. after 13 cycles NFock= 13 Conv=0.60D-09 -V/T= 2.0098 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 0.000487995 -0.000421541 0.000911198 2 1 -0.000481229 0.000686976 -0.000160692 3 1 0.000260755 -0.000471824 -0.000573746 4 1 -0.000295994 -0.000633670 0.000928610 5 6 0.000306828 -0.001187963 0.001110246 6 6 0.000039723 -0.001052936 0.000348968 7 1 0.000703424 0.000717278 -0.000255987 8 1 0.000099819 -0.000153542 -0.001019965 9 1 -0.000280976 -0.000610665 0.000946674 10 1 0.000749367 0.000235454 0.000049896 11 1 -0.000611036 0.000499454 -0.000328581 12 6 0.000732896 0.000509148 -0.001159315 13 1 0.000475181 -0.000049409 -0.000335020 14 1 -0.000279629 0.000010873 -0.000543454 15 1 0.000141385 0.000595455 -0.000021391 16 7 -0.000725659 0.001001433 -0.000572231 17 6 -0.001627392 -0.000391242 0.001745588 18 7 0.000304542 0.000716721 -0.001070796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745588 RMS 0.000686535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002582653 RMS 0.000610216 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 Update second derivatives using D2CorX and points 1 2 3 DE= -4.06D-04 DEPred=-5.06D-04 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 9.84D-02 DXNew= 8.4853D-01 2.9534D-01 Trust test= 8.03D-01 RLast= 9.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00233 0.00366 0.04768 Eigenvalues --- 0.04897 0.05034 0.05044 0.05067 0.05447 Eigenvalues --- 0.05801 0.05807 0.05811 0.05846 0.05897 Eigenvalues --- 0.05899 0.06255 0.13875 0.14248 0.14595 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16054 0.16579 Eigenvalues --- 0.24203 0.26526 0.30117 0.30946 0.30951 Eigenvalues --- 0.31852 0.31858 0.31887 0.31898 0.31905 Eigenvalues --- 0.31925 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.34886 0.36192 1.37276 RFO step: Lambda=-1.24592465D-04 EMin= 2.29999994D-03 Quartic linear search produced a step of -0.15586. Iteration 1 RMS(Cart)= 0.01244667 RMS(Int)= 0.00007341 Iteration 2 RMS(Cart)= 0.00009064 RMS(Int)= 0.00001456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05690 0.00084 0.00061 0.00135 0.00196 2.05886 R2 2.05847 0.00077 0.00063 0.00113 0.00175 2.06023 R3 2.05642 0.00116 0.00095 0.00159 0.00254 2.05896 R4 2.86246 0.00016 -0.00174 0.00345 0.00171 2.86417 R5 2.06400 0.00090 0.00013 0.00232 0.00245 2.06645 R6 2.06401 0.00090 0.00013 0.00231 0.00244 2.06644 R7 2.88147 0.00020 -0.00371 0.00692 0.00321 2.88468 R8 2.75745 0.00075 0.00362 -0.00356 0.00006 2.75751 R9 2.05642 0.00115 0.00095 0.00159 0.00254 2.05896 R10 2.05847 0.00077 0.00063 0.00113 0.00175 2.06022 R11 2.05690 0.00085 0.00061 0.00136 0.00197 2.05887 R12 2.86242 0.00016 -0.00174 0.00345 0.00172 2.86413 R13 2.05685 0.00053 0.00074 0.00031 0.00104 2.05789 R14 2.05517 0.00059 0.00049 0.00090 0.00139 2.05656 R15 2.05517 0.00059 0.00049 0.00090 0.00139 2.05656 R16 2.88779 0.00254 -0.00048 0.00729 0.00681 2.89460 R17 2.19250 -0.00132 -0.00033 -0.00034 -0.00067 2.19182 A1 1.92273 0.00016 -0.00026 0.00124 0.00098 1.92371 A2 1.92323 0.00010 -0.00086 0.00223 0.00137 1.92460 A3 1.88867 -0.00011 0.00067 -0.00146 -0.00079 1.88788 A4 1.92442 0.00007 -0.00098 0.00164 0.00066 1.92508 A5 1.90010 -0.00022 0.00018 -0.00158 -0.00140 1.89869 A6 1.90408 0.00000 0.00130 -0.00221 -0.00091 1.90318 A7 1.89986 0.00015 0.00212 -0.00282 -0.00064 1.89922 A8 1.88124 -0.00004 0.00250 -0.00510 -0.00257 1.87867 A9 1.91895 0.00126 -0.00174 0.00816 0.00640 1.92535 A10 1.88129 -0.00004 0.00251 -0.00512 -0.00259 1.87869 A11 1.91899 0.00126 -0.00175 0.00817 0.00641 1.92540 A12 1.96198 -0.00258 -0.00343 -0.00382 -0.00726 1.95472 A13 1.92441 0.00007 -0.00097 0.00162 0.00065 1.92506 A14 1.92327 0.00010 -0.00086 0.00224 0.00137 1.92464 A15 1.90409 0.00000 0.00130 -0.00220 -0.00090 1.90319 A16 1.92271 0.00016 -0.00027 0.00123 0.00097 1.92368 A17 1.90006 -0.00022 0.00018 -0.00157 -0.00139 1.89868 A18 1.88868 -0.00010 0.00068 -0.00146 -0.00079 1.88790 A19 1.91102 -0.00022 -0.00255 0.00318 0.00065 1.91166 A20 1.91103 -0.00022 -0.00256 0.00319 0.00066 1.91168 A21 1.91473 0.00029 0.00219 -0.00222 -0.00001 1.91472 A22 1.91545 -0.00016 -0.00254 0.00342 0.00091 1.91636 A23 1.90575 0.00015 0.00268 -0.00381 -0.00110 1.90465 A24 1.90582 0.00015 0.00267 -0.00381 -0.00111 1.90470 A25 1.92124 -0.00051 -0.00136 -0.00560 -0.00698 1.91426 A26 1.90666 -0.00003 -0.00050 -0.00229 -0.00285 1.90382 A27 1.91401 0.00030 0.00099 0.00500 0.00600 1.92001 A28 1.92118 -0.00050 -0.00135 -0.00557 -0.00695 1.91422 A29 1.88666 0.00045 0.00123 0.00361 0.00486 1.89152 A30 1.91402 0.00029 0.00099 0.00498 0.00598 1.92000 A31 3.12994 -0.00018 -0.00014 -0.00286 -0.00300 3.12694 A32 3.14828 0.00008 0.00006 0.00131 0.00137 3.14965 D1 -3.11901 -0.00048 -0.00278 -0.01697 -0.01974 -3.13875 D2 1.05272 0.00047 0.00002 -0.00512 -0.00511 1.04762 D3 -1.04545 -0.00006 -0.00149 -0.01288 -0.01437 -1.05982 D4 -1.02929 -0.00048 -0.00260 -0.01723 -0.01983 -1.04912 D5 -3.14075 0.00047 0.00020 -0.00539 -0.00519 3.13725 D6 1.04427 -0.00005 -0.00132 -0.01314 -0.01446 1.02981 D7 1.07156 -0.00053 -0.00290 -0.01751 -0.02041 1.05115 D8 -1.03989 0.00042 -0.00010 -0.00567 -0.00577 -1.04566 D9 -3.13807 -0.00011 -0.00161 -0.01342 -0.01504 3.13008 D10 3.11410 0.00041 0.00381 0.00070 0.00447 3.11857 D11 -1.06635 -0.00027 0.00150 -0.00928 -0.00780 -1.07414 D12 1.02387 0.00007 0.00265 -0.00429 -0.00166 1.02220 D13 1.06603 0.00027 -0.00148 0.00940 0.00793 1.07396 D14 -3.11442 -0.00041 -0.00379 -0.00058 -0.00434 -3.11876 D15 -1.02420 -0.00007 -0.00264 0.00441 0.00179 -1.02241 D16 -1.05157 0.00034 0.00117 0.00504 0.00620 -1.04537 D17 1.05117 -0.00034 -0.00114 -0.00494 -0.00607 1.04510 D18 3.14138 0.00000 0.00001 0.00005 0.00007 3.14145 D19 1.03932 -0.00042 0.00006 0.00532 0.00538 1.04471 D20 -1.07217 0.00053 0.00287 0.01718 0.02004 -1.05213 D21 3.13749 0.00011 0.00158 0.01308 0.01466 -3.13104 D22 3.14015 -0.00048 -0.00023 0.00503 0.00480 -3.13824 D23 1.02865 0.00048 0.00257 0.01689 0.01946 1.04811 D24 -1.04487 0.00005 0.00129 0.01279 0.01408 -1.03080 D25 -1.05336 -0.00047 -0.00005 0.00476 0.00471 -1.04864 D26 3.11833 0.00048 0.00275 0.01662 0.01937 3.13770 D27 1.04481 0.00005 0.00146 0.01252 0.01399 1.05880 D28 -2.09285 0.00017 0.00020 0.00305 0.00325 -2.08960 D29 0.00193 0.00000 -0.00011 0.00136 0.00124 0.00318 D30 2.09665 -0.00016 -0.00042 -0.00031 -0.00073 2.09592 D31 0.00152 0.00018 0.00011 0.00325 0.00336 0.00489 D32 2.09631 0.00001 -0.00021 0.00156 0.00136 2.09766 D33 -2.09216 -0.00016 -0.00052 -0.00011 -0.00062 -2.09279 D34 2.09591 0.00017 0.00031 0.00282 0.00313 2.09905 D35 -2.09249 0.00000 -0.00001 0.00113 0.00113 -2.09136 D36 0.00223 -0.00016 -0.00031 -0.00053 -0.00085 0.00138 Item Value Threshold Converged? Maximum Force 0.002583 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.054641 0.001800 NO RMS Displacement 0.012473 0.001200 NO Predicted change in Energy=-7.587684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076315 0.102788 1.383030 2 1 0 -3.784411 0.878667 1.093845 3 1 0 -2.934314 -0.602163 0.563598 4 1 0 -3.429301 -0.417864 2.272667 5 6 0 -0.727472 -0.293360 2.098340 6 6 0 -1.940055 1.752218 2.826824 7 1 0 0.220556 0.216808 2.290042 8 1 0 -0.597950 -0.971368 1.250221 9 1 0 -2.303140 1.218425 3.704525 10 1 0 -0.983509 2.228630 3.042788 11 1 0 -2.668865 2.497506 2.509946 12 6 0 -1.223740 1.491643 0.449622 13 1 0 -0.259744 1.075251 0.161131 14 1 0 -1.933874 1.363515 -0.365030 15 1 0 -1.109795 2.549943 0.676296 16 7 0 -1.748884 0.765832 1.692080 17 6 0 -1.151180 -1.036162 3.280718 18 7 0 -1.504215 -1.616143 4.221073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089503 0.000000 3 H 1.090224 1.787928 0.000000 4 H 1.089556 1.787937 1.788825 0.000000 5 C 2.487099 3.424549 2.705724 2.710308 0.000000 6 C 2.469058 2.677304 3.413774 2.689647 2.487054 7 H 3.421261 4.231868 3.688431 3.704668 1.093517 8 H 2.704392 3.687901 2.462997 3.060769 1.093515 9 H 2.689198 3.020803 3.684880 2.448652 2.710729 10 H 3.413771 3.669581 4.238562 3.684958 2.705175 11 H 2.677803 2.422896 3.669698 3.022242 3.424523 12 C 2.496438 2.710682 2.706118 3.440089 2.480079 13 H 3.220527 3.651284 3.182613 4.090730 2.417570 14 H 2.439327 2.405801 2.393140 3.516683 3.204502 15 H 3.217956 3.181364 3.643809 4.091013 3.201992 16 N 1.515656 2.124615 2.133102 2.135889 1.526505 17 C 2.933355 3.922103 3.278820 2.566767 1.459213 18 N 3.671608 4.604664 4.055917 2.989668 2.618985 6 7 8 9 10 6 C 0.000000 7 H 2.704415 0.000000 8 H 3.421234 1.778466 0.000000 9 H 1.089553 3.061542 3.704925 0.000000 10 H 1.090224 2.462484 3.688081 1.788808 0.000000 11 H 1.089508 3.687641 4.231864 1.787965 1.787914 12 C 2.496417 2.664272 2.664394 3.440079 2.706542 13 H 3.222988 2.345181 2.342893 4.092873 3.187172 14 H 3.215441 3.606371 3.137739 4.088849 3.642093 15 H 2.439358 3.133294 3.604303 3.516701 2.391542 16 N 1.515635 2.130183 2.130199 2.135878 2.133070 17 C 2.933157 2.105477 2.105512 2.567057 3.277742 18 N 3.671477 3.172290 3.172226 2.989962 4.054845 11 12 13 14 15 11 H 0.000000 12 C 2.710181 0.000000 13 H 3.652890 1.088990 0.000000 14 H 3.176733 1.088285 1.778385 0.000000 15 H 2.407431 1.088284 1.778397 1.780752 0.000000 16 N 2.124609 1.531757 2.158028 2.150151 2.150187 17 C 3.922278 3.796073 3.870988 4.434246 4.432254 18 N 4.605048 4.894982 5.027469 5.485919 5.484276 16 17 18 16 N 0.000000 17 C 2.475521 0.000000 18 N 3.482739 1.159862 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): 4.4747623 1.7492554 1.7292870 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 315.3688583645 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= 1.12D-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= 0.003585 -0.010049 0.008957 Rot= 0.999998 0.000925 0.001364 0.001168 Ang= 0.23 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.387820096 A.U. after 12 cycles NFock= 12 Conv=0.60D-09 -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 0.000333780 0.000190744 -0.000039520 2 1 -0.000148363 0.000054858 -0.000095274 3 1 0.000001398 -0.000124023 -0.000093489 4 1 -0.000135935 -0.000018567 0.000058790 5 6 0.000751422 0.000072295 -0.000647624 6 6 0.000079764 -0.000152422 -0.000348435 7 1 0.000068532 -0.000090768 0.000049897 8 1 0.000064751 -0.000095726 0.000054278 9 1 -0.000100448 0.000033042 0.000107917 10 1 0.000128772 0.000056328 0.000067346 11 1 -0.000065947 0.000172936 0.000008260 12 6 -0.000225596 -0.000059861 0.000252024 13 1 0.000148213 -0.000087943 -0.000042572 14 1 -0.000068591 0.000043507 -0.000090825 15 1 0.000009489 0.000114940 -0.000018035 16 7 -0.000665251 0.000130948 0.000375169 17 6 -0.000298483 -0.000474935 0.000757568 18 7 0.000122492 0.000234650 -0.000355475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757568 RMS 0.000248951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682636 RMS 0.000130863 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= -6.84D-05 DEPred=-7.59D-05 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 6.73D-02 DXNew= 8.4853D-01 2.0194D-01 Trust test= 9.01D-01 RLast= 6.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00253 0.00365 0.04698 Eigenvalues --- 0.04855 0.05028 0.05044 0.05499 0.05715 Eigenvalues --- 0.05805 0.05820 0.05836 0.05866 0.05908 Eigenvalues --- 0.05925 0.06290 0.14260 0.14273 0.14579 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.16056 0.16641 Eigenvalues --- 0.23172 0.26606 0.29608 0.30946 0.31059 Eigenvalues --- 0.31852 0.31863 0.31888 0.31904 0.31909 Eigenvalues --- 0.31926 0.31926 0.31927 0.31927 0.31937 Eigenvalues --- 0.33786 0.35828 1.36826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.03199151D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90166 0.09834 Iteration 1 RMS(Cart)= 0.00539469 RMS(Int)= 0.00002410 Iteration 2 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05886 0.00016 -0.00019 0.00073 0.00054 2.05940 R2 2.06023 0.00015 -0.00017 0.00068 0.00050 2.06073 R3 2.05896 0.00010 -0.00025 0.00070 0.00045 2.05941 R4 2.86417 -0.00005 -0.00017 -0.00007 -0.00024 2.86394 R5 2.06645 0.00003 -0.00024 0.00040 0.00016 2.06661 R6 2.06644 0.00002 -0.00024 0.00039 0.00015 2.06660 R7 2.88468 0.00068 -0.00032 0.00206 0.00175 2.88642 R8 2.75751 0.00050 -0.00001 0.00168 0.00167 2.75918 R9 2.05896 0.00010 -0.00025 0.00070 0.00045 2.05941 R10 2.06022 0.00015 -0.00017 0.00068 0.00050 2.06073 R11 2.05887 0.00016 -0.00019 0.00073 0.00054 2.05941 R12 2.86413 -0.00006 -0.00017 -0.00008 -0.00024 2.86389 R13 2.05789 0.00018 -0.00010 0.00064 0.00054 2.05843 R14 2.05656 0.00011 -0.00014 0.00048 0.00034 2.05690 R15 2.05656 0.00011 -0.00014 0.00048 0.00035 2.05691 R16 2.89460 -0.00012 -0.00067 0.00078 0.00011 2.89471 R17 2.19182 -0.00044 0.00007 -0.00039 -0.00033 2.19149 A1 1.92371 -0.00006 -0.00010 -0.00024 -0.00034 1.92337 A2 1.92460 -0.00009 -0.00013 -0.00027 -0.00040 1.92420 A3 1.88788 0.00009 0.00008 0.00034 0.00042 1.88830 A4 1.92508 -0.00005 -0.00007 -0.00013 -0.00020 1.92488 A5 1.89869 0.00000 0.00014 -0.00028 -0.00015 1.89855 A6 1.90318 0.00011 0.00009 0.00060 0.00069 1.90387 A7 1.89922 -0.00010 0.00006 -0.00008 -0.00002 1.89920 A8 1.87867 0.00018 0.00025 0.00076 0.00102 1.87969 A9 1.92535 -0.00004 -0.00063 0.00042 -0.00021 1.92514 A10 1.87869 0.00019 0.00025 0.00079 0.00105 1.87974 A11 1.92540 -0.00004 -0.00063 0.00039 -0.00024 1.92517 A12 1.95472 -0.00017 0.00071 -0.00222 -0.00151 1.95321 A13 1.92506 -0.00005 -0.00006 -0.00013 -0.00019 1.92486 A14 1.92464 -0.00009 -0.00014 -0.00027 -0.00040 1.92424 A15 1.90319 0.00011 0.00009 0.00059 0.00068 1.90387 A16 1.92368 -0.00006 -0.00010 -0.00024 -0.00033 1.92334 A17 1.89868 0.00000 0.00014 -0.00028 -0.00015 1.89853 A18 1.88790 0.00009 0.00008 0.00035 0.00043 1.88832 A19 1.91166 0.00000 -0.00006 -0.00013 -0.00019 1.91147 A20 1.91168 0.00000 -0.00006 -0.00011 -0.00018 1.91151 A21 1.91472 -0.00004 0.00000 0.00003 0.00003 1.91476 A22 1.91636 -0.00006 -0.00009 -0.00044 -0.00053 1.91583 A23 1.90465 0.00005 0.00011 0.00031 0.00042 1.90507 A24 1.90470 0.00005 0.00011 0.00033 0.00044 1.90514 A25 1.91426 0.00006 0.00069 -0.00012 0.00057 1.91482 A26 1.90382 0.00007 0.00028 0.00053 0.00082 1.90463 A27 1.92001 -0.00007 -0.00059 -0.00011 -0.00070 1.91930 A28 1.91422 0.00006 0.00068 -0.00014 0.00055 1.91477 A29 1.89152 -0.00004 -0.00048 -0.00005 -0.00053 1.89099 A30 1.92000 -0.00007 -0.00059 -0.00011 -0.00070 1.91930 A31 3.12694 -0.00003 0.00029 -0.00101 -0.00072 3.12622 A32 3.14965 0.00003 -0.00013 0.00078 0.00064 3.15029 D1 -3.13875 0.00011 0.00194 0.00960 0.01155 -3.12720 D2 1.04762 -0.00004 0.00050 0.00952 0.01003 1.05765 D3 -1.05982 0.00005 0.00141 0.00940 0.01081 -1.04901 D4 -1.04912 0.00009 0.00195 0.00935 0.01130 -1.03782 D5 3.13725 -0.00006 0.00051 0.00927 0.00978 -3.13616 D6 1.02981 0.00003 0.00142 0.00914 0.01056 1.04038 D7 1.05115 0.00010 0.00201 0.00938 0.01138 1.06254 D8 -1.04566 -0.00005 0.00057 0.00930 0.00987 -1.03580 D9 3.13008 0.00004 0.00148 0.00917 0.01065 3.14073 D10 3.11857 -0.00005 -0.00044 -0.00043 -0.00087 3.11770 D11 -1.07414 0.00011 0.00077 0.00006 0.00082 -1.07332 D12 1.02220 0.00003 0.00016 -0.00019 -0.00003 1.02217 D13 1.07396 -0.00011 -0.00078 -0.00115 -0.00193 1.07203 D14 -3.11876 0.00004 0.00043 -0.00066 -0.00023 -3.11899 D15 -1.02241 -0.00004 -0.00018 -0.00091 -0.00108 -1.02350 D16 -1.04537 -0.00008 -0.00061 -0.00078 -0.00139 -1.04676 D17 1.04510 0.00008 0.00060 -0.00029 0.00030 1.04540 D18 3.14145 0.00000 -0.00001 -0.00054 -0.00055 3.14090 D19 1.04471 0.00005 -0.00053 -0.00965 -0.01018 1.03453 D20 -1.05213 -0.00010 -0.00197 -0.00974 -0.01171 -1.06384 D21 -3.13104 -0.00004 -0.00144 -0.00952 -0.01097 3.14118 D22 -3.13824 0.00006 -0.00047 -0.00963 -0.01010 3.13485 D23 1.04811 -0.00009 -0.00191 -0.00972 -0.01163 1.03648 D24 -1.03080 -0.00003 -0.00138 -0.00950 -0.01088 -1.04168 D25 -1.04864 0.00004 -0.00046 -0.00987 -0.01034 -1.05898 D26 3.13770 -0.00011 -0.00190 -0.00996 -0.01187 3.12583 D27 1.05880 -0.00005 -0.00138 -0.00975 -0.01112 1.04767 D28 -2.08960 0.00001 -0.00032 0.00259 0.00227 -2.08733 D29 0.00318 0.00001 -0.00012 0.00234 0.00221 0.00539 D30 2.09592 0.00001 0.00007 0.00207 0.00214 2.09806 D31 0.00489 0.00001 -0.00033 0.00264 0.00231 0.00720 D32 2.09766 0.00001 -0.00013 0.00239 0.00226 2.09992 D33 -2.09279 0.00002 0.00006 0.00213 0.00219 -2.09060 D34 2.09905 0.00000 -0.00031 0.00250 0.00219 2.10123 D35 -2.09136 0.00000 -0.00011 0.00225 0.00214 -2.08922 D36 0.00138 0.00001 0.00008 0.00198 0.00206 0.00344 Item Value Threshold Converged? Maximum Force 0.000683 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.018509 0.001800 NO RMS Displacement 0.005395 0.001200 NO Predicted change in Energy=-5.788174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076279 0.101912 1.383134 2 1 0 -3.782425 0.876215 1.084050 3 1 0 -2.931443 -0.610088 0.569963 4 1 0 -3.434681 -0.411182 2.275283 5 6 0 -0.725612 -0.293354 2.096941 6 6 0 -1.940151 1.751698 2.827501 7 1 0 0.222561 0.216862 2.288280 8 1 0 -0.596282 -0.971707 1.248963 9 1 0 -2.312793 1.219931 3.702722 10 1 0 -0.981107 2.220641 3.049972 11 1 0 -2.661357 2.503428 2.507481 12 6 0 -1.225893 1.492798 0.450201 13 1 0 -0.262538 1.075902 0.159230 14 1 0 -1.937503 1.366747 -0.363729 15 1 0 -1.110505 2.550936 0.677777 16 7 0 -1.749412 0.765601 1.692605 17 6 0 -1.148818 -1.036557 3.280337 18 7 0 -1.501967 -1.615616 4.221004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089788 0.000000 3 H 1.090491 1.788170 0.000000 4 H 1.089793 1.788114 1.789115 0.000000 5 C 2.488250 3.426068 2.701420 2.717489 0.000000 6 C 2.469570 2.683294 3.414260 2.686376 2.488184 7 H 3.422696 4.233772 3.685675 3.710799 1.093601 8 H 2.705743 3.686939 2.458614 3.069858 1.093597 9 H 2.685771 3.022483 3.680473 2.440645 2.718034 10 H 3.414251 3.676917 4.238784 3.680580 2.700689 11 H 2.683951 2.435317 3.677079 3.024384 3.426024 12 C 2.495767 2.705142 2.710235 3.440176 2.480398 13 H 3.219275 3.644828 3.183444 4.092871 2.417441 14 H 2.438883 2.395918 2.401578 3.516669 3.206168 15 H 3.218619 3.179450 3.649590 4.089983 3.201898 16 N 1.515530 2.125022 2.133083 2.136461 1.527429 17 C 2.934382 3.926609 3.271965 2.574179 1.460096 18 N 3.671766 4.609792 4.047788 2.995309 2.619684 6 7 8 9 10 6 C 0.000000 7 H 2.706252 0.000000 8 H 3.422674 1.778590 0.000000 9 H 1.089793 3.071614 3.710879 0.000000 10 H 1.090490 2.458479 3.685487 1.789103 0.000000 11 H 1.089794 3.686925 4.233789 1.788145 1.788158 12 C 2.495747 2.665440 2.666124 3.440160 2.710810 13 H 3.223469 2.346513 2.343418 4.096416 3.191106 14 H 3.214366 3.608499 3.141340 4.086371 3.646531 15 H 2.438936 3.133478 3.605508 3.516726 2.398572 16 N 1.515506 2.131811 2.131846 2.136442 2.133045 17 C 2.933536 2.106162 2.106177 2.573905 3.269639 18 N 3.670512 3.172915 3.172997 2.994392 4.044686 11 12 13 14 15 11 H 0.000000 12 C 2.704502 0.000000 13 H 3.647800 1.089274 0.000000 14 H 3.171728 1.088467 1.778647 0.000000 15 H 2.399003 1.088467 1.778669 1.780720 0.000000 16 N 2.125020 1.531815 2.158314 2.150644 2.150697 17 C 3.926395 3.796479 3.871600 4.435890 4.432256 18 N 4.609433 4.894631 5.027769 5.486708 5.483416 16 17 18 16 N 0.000000 17 C 2.475758 0.000000 18 N 3.481985 1.159688 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): 4.4726915 1.7491042 1.7291486 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 315.3186394980 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= 1.12D-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= -0.000608 0.001897 -0.001247 Rot= 1.000000 -0.000063 -0.000191 -0.000228 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.387824246 A.U. after 10 cycles NFock= 10 Conv=0.35D-09 -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 0.000123313 0.000046883 -0.000035978 2 1 -0.000001250 -0.000019323 0.000039035 3 1 -0.000039057 0.000033289 -0.000012143 4 1 0.000022142 -0.000001607 -0.000066264 5 6 0.000240615 -0.000099688 -0.000057287 6 6 0.000028852 -0.000034033 -0.000123256 7 1 -0.000066894 -0.000010704 0.000015696 8 1 -0.000042812 0.000029295 0.000048356 9 1 0.000048220 0.000041405 -0.000034318 10 1 -0.000036309 0.000032556 -0.000005589 11 1 -0.000006980 -0.000027444 0.000025118 12 6 0.000023755 -0.000051618 0.000047591 13 1 -0.000026591 -0.000015305 -0.000006923 14 1 -0.000007634 0.000004994 0.000024251 15 1 0.000023254 -0.000019389 0.000021789 16 7 -0.000270222 0.000059369 0.000145851 17 6 -0.000021713 0.000013973 0.000009671 18 7 0.000009313 0.000017348 -0.000035600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270222 RMS 0.000067256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108881 RMS 0.000034812 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= -4.15D-06 DEPred=-5.79D-06 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 4.67D-02 DXNew= 8.4853D-01 1.4024D-01 Trust test= 7.17D-01 RLast= 4.67D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00329 0.00456 0.04671 Eigenvalues --- 0.04862 0.05008 0.05046 0.05506 0.05519 Eigenvalues --- 0.05803 0.05816 0.05823 0.05854 0.05899 Eigenvalues --- 0.05905 0.06258 0.14261 0.14276 0.14582 Eigenvalues --- 0.15862 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16193 0.16499 Eigenvalues --- 0.21535 0.26632 0.28412 0.30645 0.30947 Eigenvalues --- 0.31847 0.31852 0.31872 0.31893 0.31905 Eigenvalues --- 0.31919 0.31926 0.31926 0.31927 0.31928 Eigenvalues --- 0.34946 0.36047 1.36092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.60512308D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75137 0.22333 0.02530 Iteration 1 RMS(Cart)= 0.00271682 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 -0.00002 -0.00018 0.00023 0.00005 2.05945 R2 2.06073 -0.00002 -0.00017 0.00023 0.00006 2.06079 R3 2.05941 -0.00006 -0.00018 0.00012 -0.00006 2.05935 R4 2.86394 -0.00010 0.00002 -0.00030 -0.00028 2.86366 R5 2.06661 -0.00006 -0.00010 -0.00001 -0.00011 2.06650 R6 2.06660 -0.00006 -0.00010 -0.00001 -0.00011 2.06649 R7 2.88642 0.00011 -0.00052 0.00121 0.00069 2.88712 R8 2.75918 -0.00003 -0.00042 0.00063 0.00021 2.75939 R9 2.05941 -0.00006 -0.00018 0.00011 -0.00006 2.05935 R10 2.06073 -0.00002 -0.00017 0.00022 0.00005 2.06078 R11 2.05941 -0.00002 -0.00018 0.00024 0.00006 2.05947 R12 2.86389 -0.00010 0.00002 -0.00029 -0.00027 2.86362 R13 2.05843 -0.00002 -0.00016 0.00022 0.00006 2.05849 R14 2.05690 -0.00001 -0.00012 0.00015 0.00003 2.05693 R15 2.05691 -0.00001 -0.00012 0.00015 0.00003 2.05694 R16 2.89471 -0.00010 -0.00020 0.00003 -0.00017 2.89454 R17 2.19149 -0.00004 0.00010 -0.00019 -0.00009 2.19141 A1 1.92337 -0.00002 0.00006 -0.00022 -0.00016 1.92321 A2 1.92420 -0.00001 0.00007 -0.00023 -0.00017 1.92403 A3 1.88830 0.00000 -0.00008 0.00015 0.00007 1.88837 A4 1.92488 -0.00002 0.00003 -0.00012 -0.00009 1.92479 A5 1.89855 0.00004 0.00007 0.00008 0.00015 1.89870 A6 1.90387 0.00001 -0.00015 0.00035 0.00020 1.90407 A7 1.89920 0.00004 0.00002 0.00028 0.00030 1.89950 A8 1.87969 -0.00001 -0.00019 0.00035 0.00016 1.87985 A9 1.92514 0.00002 -0.00011 0.00010 0.00000 1.92514 A10 1.87974 -0.00001 -0.00019 0.00034 0.00015 1.87989 A11 1.92517 0.00002 -0.00010 0.00008 -0.00002 1.92515 A12 1.95321 -0.00005 0.00056 -0.00112 -0.00056 1.95265 A13 1.92486 -0.00002 0.00003 -0.00012 -0.00009 1.92477 A14 1.92424 -0.00001 0.00007 -0.00023 -0.00017 1.92407 A15 1.90387 0.00002 -0.00015 0.00037 0.00022 1.90409 A16 1.92334 -0.00002 0.00006 -0.00022 -0.00017 1.92318 A17 1.89853 0.00004 0.00007 0.00008 0.00016 1.89868 A18 1.88832 0.00000 -0.00009 0.00014 0.00006 1.88838 A19 1.91147 0.00001 0.00003 -0.00003 0.00000 1.91148 A20 1.91151 0.00001 0.00003 0.00001 0.00003 1.91154 A21 1.91476 0.00000 -0.00001 -0.00003 -0.00004 1.91472 A22 1.91583 0.00002 0.00011 -0.00007 0.00003 1.91587 A23 1.90507 -0.00002 -0.00008 0.00005 -0.00003 1.90504 A24 1.90514 -0.00002 -0.00008 0.00008 0.00000 1.90514 A25 1.91482 0.00002 0.00004 0.00035 0.00039 1.91521 A26 1.90463 0.00002 -0.00013 0.00065 0.00052 1.90516 A27 1.91930 -0.00001 0.00002 -0.00044 -0.00042 1.91889 A28 1.91477 0.00003 0.00004 0.00040 0.00044 1.91521 A29 1.89099 -0.00003 0.00001 -0.00052 -0.00051 1.89049 A30 1.91930 -0.00002 0.00002 -0.00046 -0.00043 1.91887 A31 3.12622 -0.00001 0.00025 -0.00051 -0.00026 3.12597 A32 3.15029 -0.00001 -0.00019 0.00025 0.00005 3.15034 D1 -3.12720 0.00000 -0.00237 -0.00218 -0.00455 -3.13175 D2 1.05765 -0.00005 -0.00236 -0.00329 -0.00565 1.05199 D3 -1.04901 -0.00003 -0.00232 -0.00286 -0.00519 -1.05420 D4 -1.03782 0.00000 -0.00231 -0.00231 -0.00462 -1.04243 D5 -3.13616 -0.00005 -0.00230 -0.00342 -0.00572 3.14131 D6 1.04038 -0.00003 -0.00226 -0.00299 -0.00525 1.03512 D7 1.06254 0.00001 -0.00231 -0.00219 -0.00451 1.05803 D8 -1.03580 -0.00004 -0.00231 -0.00330 -0.00561 -1.04141 D9 3.14073 -0.00002 -0.00227 -0.00288 -0.00515 3.13559 D10 3.11770 -0.00001 0.00010 -0.00043 -0.00032 3.11738 D11 -1.07332 0.00004 -0.00001 0.00084 0.00083 -1.07249 D12 1.02217 0.00002 0.00005 0.00021 0.00026 1.02243 D13 1.07203 -0.00004 0.00028 -0.00112 -0.00084 1.07119 D14 -3.11899 0.00001 0.00017 0.00015 0.00032 -3.11867 D15 -1.02350 -0.00002 0.00022 -0.00048 -0.00026 -1.02375 D16 -1.04676 -0.00002 0.00019 -0.00076 -0.00057 -1.04732 D17 1.04540 0.00003 0.00008 0.00051 0.00059 1.04599 D18 3.14090 0.00000 0.00014 -0.00012 0.00002 3.14092 D19 1.03453 0.00004 0.00240 0.00225 0.00464 1.03917 D20 -1.06384 -0.00001 0.00240 0.00117 0.00357 -1.06027 D21 3.14118 0.00002 0.00236 0.00183 0.00419 -3.13782 D22 3.13485 0.00005 0.00239 0.00237 0.00476 3.13961 D23 1.03648 0.00000 0.00240 0.00129 0.00369 1.04017 D24 -1.04168 0.00003 0.00235 0.00196 0.00431 -1.03737 D25 -1.05898 0.00004 0.00245 0.00223 0.00468 -1.05430 D26 3.12583 -0.00001 0.00246 0.00115 0.00361 3.12944 D27 1.04767 0.00003 0.00241 0.00182 0.00423 1.05190 D28 -2.08733 0.00002 -0.00065 0.00437 0.00373 -2.08361 D29 0.00539 0.00001 -0.00058 0.00423 0.00365 0.00904 D30 2.09806 0.00002 -0.00051 0.00413 0.00362 2.10167 D31 0.00720 0.00002 -0.00066 0.00435 0.00369 0.01088 D32 2.09992 0.00001 -0.00060 0.00420 0.00361 2.10353 D33 -2.09060 0.00001 -0.00053 0.00411 0.00358 -2.08702 D34 2.10123 0.00002 -0.00062 0.00433 0.00371 2.10495 D35 -2.08922 0.00001 -0.00056 0.00419 0.00363 -2.08559 D36 0.00344 0.00002 -0.00049 0.00409 0.00360 0.00704 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008259 0.001800 NO RMS Displacement 0.002717 0.001200 NO Predicted change in Energy=-1.457489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076119 0.101851 1.382535 2 1 0 -3.783536 0.876740 1.087909 3 1 0 -2.931969 -0.606415 0.565945 4 1 0 -3.432888 -0.415553 2.272812 5 6 0 -0.725271 -0.293513 2.097506 6 6 0 -1.940475 1.752221 2.826989 7 1 0 0.222711 0.216815 2.289168 8 1 0 -0.595799 -0.972082 1.249801 9 1 0 -2.309433 1.220647 3.703845 10 1 0 -0.982361 2.224454 3.046629 11 1 0 -2.664711 2.501455 2.507854 12 6 0 -1.225557 1.492179 0.450612 13 1 0 -0.263809 1.072647 0.157990 14 1 0 -1.938627 1.368983 -0.362498 15 1 0 -1.106721 2.549768 0.679047 16 7 0 -1.749572 0.765401 1.692944 17 6 0 -1.149087 -1.036388 3.281026 18 7 0 -1.502983 -1.615044 4.221602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089814 0.000000 3 H 1.090522 1.788116 0.000000 4 H 1.089763 1.788007 1.789062 0.000000 5 C 2.488772 3.426625 2.704275 2.716029 0.000000 6 C 2.469789 2.680996 3.414460 2.689544 2.488753 7 H 3.423081 4.234210 3.687711 3.709927 1.093544 8 H 2.706093 3.688633 2.461516 3.066814 1.093537 9 H 2.688493 3.022312 3.684035 2.446865 2.717089 10 H 3.414451 3.674166 4.238936 3.684224 2.703162 11 H 2.682108 2.430579 3.674410 3.025603 3.426610 12 C 2.495210 2.707059 2.707256 3.439791 2.480169 13 H 3.217304 3.645765 3.178797 4.090265 2.416828 14 H 2.438165 2.397848 2.398109 3.515998 3.207451 15 H 3.219585 3.183007 3.647713 4.091976 3.200278 16 N 1.515382 2.124964 2.133089 2.136458 1.527796 17 C 2.934844 3.925575 3.276463 2.572485 1.460207 18 N 3.671892 4.607596 4.052550 2.993509 2.619746 6 7 8 9 10 6 C 0.000000 7 H 2.706677 0.000000 8 H 3.423084 1.778685 0.000000 9 H 1.089760 3.069323 3.710382 0.000000 10 H 1.090517 2.461008 3.687257 1.789045 0.000000 11 H 1.089824 3.688443 4.234212 1.788040 1.788102 12 C 2.495175 2.665393 2.666061 3.439773 2.708260 13 H 3.224373 2.347567 2.341620 4.096287 3.191741 14 H 3.212429 3.609737 3.143768 4.085908 3.642584 15 H 2.438213 3.130903 3.604196 3.516033 2.393061 16 N 1.515360 2.132212 2.132232 2.136449 2.133052 17 C 2.934073 2.106212 2.106214 2.572817 3.273504 18 N 3.670807 3.173016 3.173010 2.993256 4.048871 11 12 13 14 15 11 H 0.000000 12 C 2.705928 0.000000 13 H 3.650709 1.089308 0.000000 14 H 3.169955 1.088482 1.778689 0.000000 15 H 2.402957 1.088485 1.778731 1.780769 0.000000 16 N 2.124957 1.531726 2.158233 2.150556 2.150630 17 C 3.925716 3.796148 3.871059 4.436716 4.430870 18 N 4.607832 4.894095 5.027145 5.487092 5.482006 16 17 18 16 N 0.000000 17 C 2.475688 0.000000 18 N 3.481586 1.159642 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): 4.4719320 1.7491605 1.7292215 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 315.3166873830 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= 1.12D-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= 0.000656 -0.000739 0.001054 Rot= 1.000000 0.000084 0.000107 0.000017 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.387826025 A.U. after 9 cycles NFock= 9 Conv=0.45D-09 -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 0.000066752 -0.000032059 -0.000009002 2 1 0.000029673 -0.000023995 0.000017552 3 1 -0.000013064 0.000024609 0.000030584 4 1 0.000009947 0.000015110 -0.000018786 5 6 0.000008522 -0.000068093 0.000111230 6 6 0.000011290 -0.000029010 -0.000031580 7 1 -0.000048635 0.000025252 -0.000001347 8 1 -0.000049859 0.000030521 0.000011776 9 1 0.000002990 0.000009727 -0.000024283 10 1 -0.000040029 -0.000018962 0.000001132 11 1 0.000025575 -0.000029342 0.000005670 12 6 0.000032914 0.000010062 -0.000018541 13 1 -0.000055655 -0.000007696 -0.000021456 14 1 0.000001957 0.000036767 0.000031434 15 1 0.000036371 -0.000031986 0.000001512 16 7 -0.000055288 0.000046085 -0.000013295 17 6 0.000059262 0.000082556 -0.000133060 18 7 -0.000022724 -0.000039546 0.000060458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133060 RMS 0.000040482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091401 RMS 0.000027364 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= -1.78D-06 DEPred=-1.46D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 8.4853D-01 6.8659D-02 Trust test= 1.22D+00 RLast= 2.29D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00230 0.00234 0.00550 0.04671 Eigenvalues --- 0.04868 0.05024 0.05046 0.05510 0.05800 Eigenvalues --- 0.05808 0.05814 0.05853 0.05864 0.05904 Eigenvalues --- 0.06061 0.06537 0.14228 0.14264 0.14581 Eigenvalues --- 0.15762 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16021 0.16099 0.17138 Eigenvalues --- 0.22994 0.26738 0.29108 0.30357 0.30947 Eigenvalues --- 0.31852 0.31868 0.31886 0.31905 0.31911 Eigenvalues --- 0.31924 0.31926 0.31927 0.31927 0.32022 Eigenvalues --- 0.35366 0.38009 1.37794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.35360567D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22346 -0.26874 0.03307 0.01221 Iteration 1 RMS(Cart)= 0.00615041 RMS(Int)= 0.00004099 Iteration 2 RMS(Cart)= 0.00004234 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 -0.00004 -0.00004 0.00018 0.00015 2.05960 R2 2.06079 -0.00004 -0.00003 0.00018 0.00014 2.06093 R3 2.05935 -0.00003 -0.00006 0.00009 0.00002 2.05938 R4 2.86366 -0.00008 -0.00007 -0.00066 -0.00073 2.86293 R5 2.06650 -0.00003 -0.00006 -0.00009 -0.00015 2.06634 R6 2.06649 -0.00003 -0.00006 -0.00012 -0.00018 2.06630 R7 2.88712 -0.00004 0.00004 0.00181 0.00185 2.88896 R8 2.75939 -0.00009 -0.00003 0.00039 0.00036 2.75975 R9 2.05935 -0.00003 -0.00007 0.00008 0.00002 2.05936 R10 2.06078 -0.00004 -0.00003 0.00015 0.00012 2.06090 R11 2.05947 -0.00004 -0.00004 0.00021 0.00017 2.05964 R12 2.86362 -0.00008 -0.00007 -0.00066 -0.00073 2.86288 R13 2.05849 -0.00004 -0.00002 0.00016 0.00013 2.05863 R14 2.05693 -0.00003 -0.00003 0.00010 0.00008 2.05701 R15 2.05694 -0.00003 -0.00003 0.00012 0.00009 2.05703 R16 2.89454 0.00001 -0.00013 0.00025 0.00012 2.89467 R17 2.19141 0.00008 0.00000 -0.00019 -0.00019 2.19122 A1 1.92321 0.00000 -0.00003 -0.00026 -0.00029 1.92292 A2 1.92403 0.00000 -0.00004 -0.00033 -0.00037 1.92366 A3 1.88837 -0.00001 0.00001 0.00011 0.00011 1.88848 A4 1.92479 0.00000 -0.00002 -0.00011 -0.00013 1.92466 A5 1.89870 0.00001 0.00006 0.00022 0.00028 1.89898 A6 1.90407 -0.00001 0.00003 0.00039 0.00042 1.90449 A7 1.89950 0.00005 0.00008 0.00074 0.00081 1.90031 A8 1.87985 -0.00006 0.00002 -0.00009 -0.00006 1.87979 A9 1.92514 0.00001 -0.00007 0.00040 0.00033 1.92546 A10 1.87989 -0.00006 0.00002 -0.00006 -0.00005 1.87984 A11 1.92515 0.00001 -0.00007 0.00039 0.00032 1.92547 A12 1.95265 0.00004 0.00003 -0.00135 -0.00132 1.95134 A13 1.92477 0.00000 -0.00002 -0.00011 -0.00013 1.92464 A14 1.92407 0.00000 -0.00004 -0.00032 -0.00036 1.92372 A15 1.90409 -0.00001 0.00003 0.00040 0.00043 1.90452 A16 1.92318 0.00000 -0.00003 -0.00026 -0.00030 1.92288 A17 1.89868 0.00002 0.00006 0.00024 0.00030 1.89898 A18 1.88838 -0.00001 0.00000 0.00007 0.00008 1.88845 A19 1.91148 -0.00001 0.00000 -0.00001 -0.00001 1.91147 A20 1.91154 -0.00001 0.00001 0.00009 0.00010 1.91164 A21 1.91472 0.00001 -0.00001 -0.00003 -0.00004 1.91468 A22 1.91587 0.00000 0.00002 -0.00006 -0.00004 1.91582 A23 1.90504 0.00000 -0.00001 -0.00006 -0.00007 1.90497 A24 1.90514 0.00001 -0.00001 0.00007 0.00007 1.90521 A25 1.91521 -0.00001 0.00015 0.00023 0.00037 1.91559 A26 1.90516 0.00000 0.00011 0.00091 0.00103 1.90618 A27 1.91889 0.00001 -0.00013 -0.00038 -0.00052 1.91837 A28 1.91521 -0.00001 0.00016 0.00029 0.00045 1.91566 A29 1.89049 0.00001 -0.00015 -0.00061 -0.00076 1.88973 A30 1.91887 0.00000 -0.00014 -0.00045 -0.00059 1.91828 A31 3.12597 0.00000 0.00001 -0.00073 -0.00072 3.12525 A32 3.15034 0.00000 -0.00003 0.00034 0.00031 3.15065 D1 -3.13175 -0.00001 -0.00130 -0.00250 -0.00380 -3.13556 D2 1.05199 0.00001 -0.00166 -0.00356 -0.00522 1.04677 D3 -1.05420 -0.00001 -0.00147 -0.00334 -0.00482 -1.05901 D4 -1.04243 -0.00001 -0.00130 -0.00262 -0.00392 -1.04636 D5 3.14131 0.00001 -0.00166 -0.00368 -0.00534 3.13597 D6 1.03512 0.00000 -0.00148 -0.00346 -0.00494 1.03018 D7 1.05803 -0.00001 -0.00127 -0.00239 -0.00367 1.05436 D8 -1.04141 0.00001 -0.00163 -0.00345 -0.00508 -1.04649 D9 3.13559 0.00000 -0.00145 -0.00323 -0.00468 3.13091 D10 3.11738 0.00000 -0.00009 -0.00239 -0.00248 3.11490 D11 -1.07249 -0.00001 0.00024 -0.00094 -0.00070 -1.07319 D12 1.02243 0.00000 0.00008 -0.00169 -0.00161 1.02082 D13 1.07119 0.00000 -0.00020 -0.00317 -0.00337 1.06782 D14 -3.11867 -0.00001 0.00013 -0.00173 -0.00160 -3.12027 D15 -1.02375 0.00000 -0.00003 -0.00248 -0.00251 -1.02626 D16 -1.04732 0.00000 -0.00014 -0.00279 -0.00293 -1.05025 D17 1.04599 -0.00001 0.00019 -0.00134 -0.00115 1.04484 D18 3.14092 0.00000 0.00003 -0.00209 -0.00206 3.13885 D19 1.03917 -0.00002 0.00143 0.00005 0.00148 1.04065 D20 -1.06027 0.00000 0.00108 -0.00097 0.00011 -1.06016 D21 -3.13782 0.00000 0.00125 -0.00013 0.00112 -3.13669 D22 3.13961 -0.00001 0.00146 0.00029 0.00176 3.14137 D23 1.04017 0.00001 0.00111 -0.00073 0.00039 1.04056 D24 -1.03737 0.00000 0.00128 0.00012 0.00140 -1.03597 D25 -1.05430 -0.00001 0.00146 0.00016 0.00162 -1.05269 D26 3.12944 0.00001 0.00111 -0.00086 0.00025 3.12969 D27 1.05190 0.00000 0.00128 -0.00002 0.00126 1.05316 D28 -2.08361 0.00003 0.00069 0.01599 0.01668 -2.06693 D29 0.00904 0.00003 0.00070 0.01567 0.01637 0.02541 D30 2.10167 0.00002 0.00072 0.01539 0.01611 2.11778 D31 0.01088 0.00003 0.00068 0.01592 0.01660 0.02749 D32 2.10353 0.00003 0.00069 0.01560 0.01629 2.11982 D33 -2.08702 0.00002 0.00071 0.01532 0.01603 -2.07099 D34 2.10495 0.00003 0.00069 0.01585 0.01655 2.12149 D35 -2.08559 0.00002 0.00070 0.01554 0.01624 -2.06936 D36 0.00704 0.00002 0.00072 0.01525 0.01597 0.02302 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.027790 0.001800 NO RMS Displacement 0.006151 0.001200 NO Predicted change in Energy=-1.912876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.075246 0.100416 1.380933 2 1 0 -3.784449 0.875177 1.090000 3 1 0 -2.930566 -0.604125 0.561120 4 1 0 -3.430926 -0.421474 2.269040 5 6 0 -0.724001 -0.293425 2.098270 6 6 0 -1.942167 1.752119 2.826339 7 1 0 0.223594 0.217861 2.288816 8 1 0 -0.595295 -0.973049 1.251419 9 1 0 -2.310446 1.221102 3.703828 10 1 0 -0.984782 2.226116 3.045676 11 1 0 -2.667507 2.500242 2.506791 12 6 0 -1.225504 1.492093 0.451306 13 1 0 -0.271028 1.062186 0.149805 14 1 0 -1.945612 1.382182 -0.357550 15 1 0 -1.092015 2.546923 0.684592 16 7 0 -1.750106 0.764989 1.693279 17 6 0 -1.147771 -1.034305 3.283291 18 7 0 -1.502379 -1.610863 4.224763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089892 0.000000 3 H 1.090598 1.788062 0.000000 4 H 1.089776 1.787852 1.789054 0.000000 5 C 2.489585 3.427620 2.707082 2.715327 0.000000 6 C 2.470059 2.679161 3.414680 2.692860 2.489631 7 H 3.423506 4.234813 3.689081 3.710076 1.093462 8 H 2.705413 3.689539 2.462946 3.062775 1.093440 9 H 2.690111 3.020669 3.686817 2.451968 2.718164 10 H 3.414676 3.672580 4.239028 3.687346 2.704380 11 H 2.681972 2.428105 3.673137 3.029152 3.427635 12 C 2.494497 2.708638 2.704334 3.439445 2.480336 13 H 3.210034 3.641850 3.165267 4.083793 2.416481 14 H 2.437482 2.394531 2.399897 3.515438 3.214194 15 H 3.225444 3.195042 3.650290 4.097848 3.193978 16 N 1.514996 2.124768 2.133013 2.136434 1.528774 17 C 2.936276 3.925393 3.282320 2.572365 1.460397 18 N 3.672840 4.605972 4.059005 2.993125 2.619826 6 7 8 9 10 6 C 0.000000 7 H 2.708025 0.000000 8 H 3.423592 1.779056 0.000000 9 H 1.089769 3.070849 3.710843 0.000000 10 H 1.090582 2.462945 3.688593 1.789023 0.000000 11 H 1.089916 3.689884 4.234829 1.787900 1.788045 12 C 2.494394 2.664581 2.667259 3.439394 2.706934 13 H 3.229945 2.352212 2.336853 4.100678 3.201601 14 H 3.205310 3.614464 3.155828 4.080912 3.635570 15 H 2.437529 3.119117 3.599753 3.515417 2.385190 16 N 1.514971 2.132957 2.132980 2.136428 2.132977 17 C 2.933262 2.106548 2.106534 2.572067 3.273129 18 N 3.668604 3.173501 3.173387 2.990715 4.047291 11 12 13 14 15 11 H 0.000000 12 C 2.705690 0.000000 13 H 3.656023 1.089380 0.000000 14 H 3.158424 1.088524 1.778775 0.000000 15 H 2.409308 1.088535 1.778893 1.780817 0.000000 16 N 2.124743 1.531791 2.158312 2.150593 2.150772 17 C 3.924993 3.795901 3.870747 4.442036 4.425102 18 N 4.605447 4.893258 5.026599 5.491117 5.476166 16 17 18 16 N 0.000000 17 C 2.475561 0.000000 18 N 3.480582 1.159541 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): 4.4709002 1.7494238 1.7295100 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 315.3124946185 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= 1.12D-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= 0.001900 -0.000367 0.002350 Rot= 1.000000 0.000355 0.000157 -0.000265 Ang= 0.05 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.387831998 A.U. after 10 cycles NFock= 10 Conv=0.53D-09 -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 -0.000093090 -0.000163043 0.000010934 2 1 0.000078234 -0.000048376 0.000021936 3 1 0.000014718 0.000044058 0.000081888 4 1 0.000031261 0.000026231 0.000011832 5 6 -0.000476268 0.000133370 0.000350420 6 6 -0.000116300 0.000066182 0.000130439 7 1 -0.000014537 0.000044476 -0.000020593 8 1 -0.000038931 0.000023920 -0.000016683 9 1 -0.000016389 -0.000018982 -0.000041229 10 1 -0.000066625 -0.000083682 -0.000005524 11 1 0.000071634 -0.000054634 -0.000009091 12 6 0.000055110 0.000053279 -0.000060811 13 1 -0.000138781 -0.000032372 -0.000065982 14 1 -0.000002781 0.000103714 0.000075039 15 1 0.000103484 -0.000075203 0.000003894 16 7 0.000468920 -0.000072508 -0.000290121 17 6 0.000228081 0.000222094 -0.000437613 18 7 -0.000087738 -0.000168524 0.000261265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476268 RMS 0.000152621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401781 RMS 0.000082901 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= -5.97D-06 DEPred=-1.91D-06 R= 3.12D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 8.4853D-01 1.5469D-01 Trust test= 3.12D+00 RLast= 5.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- -0.00636 0.00001 0.00230 0.00232 0.04262 Eigenvalues --- 0.04875 0.04951 0.05037 0.05112 0.05522 Eigenvalues --- 0.05800 0.05801 0.05810 0.05853 0.05902 Eigenvalues --- 0.05908 0.06238 0.14033 0.14254 0.14569 Eigenvalues --- 0.15376 0.15977 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16101 0.16790 Eigenvalues --- 0.20778 0.26568 0.28046 0.30294 0.30947 Eigenvalues --- 0.31852 0.31857 0.31883 0.31893 0.31904 Eigenvalues --- 0.31924 0.31926 0.31926 0.31927 0.31945 Eigenvalues --- 0.34540 0.35567 1.36056 Eigenvalue 2 is 9.16D-06 Eigenvector: D5 D2 D8 D6 D3 1 0.23301 0.23119 0.22839 0.21814 0.21632 D9 D28 D4 D34 D31 1 0.21352 -0.19503 0.19494 -0.19409 -0.19332 Use linear search instead of GDIIS. RFO step: Lambda=-6.37432475D-03 EMin=-6.36188824D-03 I= 1 Eig= -6.36D-03 Dot1= -1.69D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.69D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.61D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07156908 RMS(Int)= 0.00427189 Iteration 2 RMS(Cart)= 0.00444100 RMS(Int)= 0.00007602 Iteration 3 RMS(Cart)= 0.00001512 RMS(Int)= 0.00007515 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05960 -0.00009 0.00000 -0.00103 -0.00103 2.05857 R2 2.06093 -0.00009 0.00000 -0.00114 -0.00114 2.05979 R3 2.05938 -0.00001 0.00000 0.00415 0.00415 2.06353 R4 2.86293 0.00001 0.00000 0.00726 0.00726 2.87019 R5 2.06634 0.00001 0.00000 0.00475 0.00475 2.07109 R6 2.06630 -0.00001 0.00000 0.00392 0.00392 2.07022 R7 2.88896 -0.00040 0.00000 -0.01624 -0.01624 2.87272 R8 2.75975 -0.00021 0.00000 -0.00332 -0.00332 2.75643 R9 2.05936 -0.00002 0.00000 0.00379 0.00379 2.06315 R10 2.06090 -0.00010 0.00000 -0.00170 -0.00170 2.05920 R11 2.05964 -0.00008 0.00000 -0.00040 -0.00040 2.05924 R12 2.86288 0.00001 0.00000 0.00762 0.00762 2.87050 R13 2.05863 -0.00009 0.00000 -0.00123 -0.00123 2.05740 R14 2.05701 -0.00006 0.00000 -0.00079 -0.00079 2.05623 R15 2.05703 -0.00006 0.00000 -0.00048 -0.00048 2.05655 R16 2.89467 0.00007 0.00000 0.00664 0.00664 2.90131 R17 2.19122 0.00032 0.00000 0.00324 0.00324 2.19446 A1 1.92292 0.00003 0.00000 0.00445 0.00446 1.92738 A2 1.92366 0.00003 0.00000 0.00297 0.00298 1.92664 A3 1.88848 -0.00002 0.00000 0.00199 0.00199 1.89048 A4 1.92466 0.00003 0.00000 0.00228 0.00225 1.92691 A5 1.89898 -0.00002 0.00000 -0.00661 -0.00662 1.89236 A6 1.90449 -0.00005 0.00000 -0.00534 -0.00535 1.89914 A7 1.90031 0.00005 0.00000 -0.01009 -0.01015 1.89016 A8 1.87979 -0.00011 0.00000 -0.00466 -0.00471 1.87508 A9 1.92546 -0.00004 0.00000 -0.00069 -0.00074 1.92473 A10 1.87984 -0.00010 0.00000 -0.00477 -0.00481 1.87503 A11 1.92547 -0.00005 0.00000 -0.00354 -0.00357 1.92190 A12 1.95134 0.00025 0.00000 0.02289 0.02286 1.97419 A13 1.92464 0.00002 0.00000 0.00218 0.00216 1.92680 A14 1.92372 0.00003 0.00000 0.00319 0.00319 1.92691 A15 1.90452 -0.00005 0.00000 -0.00457 -0.00458 1.89994 A16 1.92288 0.00003 0.00000 0.00418 0.00418 1.92706 A17 1.89898 -0.00001 0.00000 -0.00619 -0.00620 1.89278 A18 1.88845 -0.00003 0.00000 0.00096 0.00096 1.88942 A19 1.91147 -0.00002 0.00000 -0.00219 -0.00219 1.90928 A20 1.91164 -0.00002 0.00000 0.00058 0.00057 1.91221 A21 1.91468 0.00003 0.00000 0.00116 0.00116 1.91583 A22 1.91582 -0.00001 0.00000 -0.00379 -0.00379 1.91203 A23 1.90497 0.00000 0.00000 0.00033 0.00033 1.90530 A24 1.90521 0.00002 0.00000 0.00393 0.00393 1.90914 A25 1.91559 -0.00005 0.00000 -0.01445 -0.01479 1.90080 A26 1.90618 -0.00005 0.00000 -0.01650 -0.01679 1.88939 A27 1.91837 0.00005 0.00000 0.01430 0.01444 1.93281 A28 1.91566 -0.00003 0.00000 -0.01101 -0.01138 1.90429 A29 1.88973 0.00003 0.00000 0.01527 0.01538 1.90511 A30 1.91828 0.00004 0.00000 0.01260 0.01272 1.93099 A31 3.12525 0.00003 0.00000 0.00870 0.00870 3.13395 A32 3.15065 -0.00001 0.00000 -0.00151 -0.00151 3.14914 D1 -3.13556 -0.00004 0.00000 0.04842 0.04851 -3.08705 D2 1.04677 0.00005 0.00000 0.08105 0.08097 1.12774 D3 -1.05901 0.00000 0.00000 0.06704 0.06704 -0.99198 D4 -1.04636 -0.00003 0.00000 0.05114 0.05122 -0.99514 D5 3.13597 0.00006 0.00000 0.08377 0.08367 -3.06354 D6 1.03018 0.00002 0.00000 0.06976 0.06975 1.09993 D7 1.05436 -0.00004 0.00000 0.04675 0.04685 1.10121 D8 -1.04649 0.00005 0.00000 0.07938 0.07931 -0.96719 D9 3.13091 0.00001 0.00000 0.06537 0.06538 -3.08690 D10 3.11490 0.00002 0.00000 0.00121 0.00116 3.11606 D11 -1.07319 -0.00008 0.00000 -0.03497 -0.03491 -1.10810 D12 1.02082 -0.00003 0.00000 -0.01690 -0.01689 1.00393 D13 1.06782 0.00007 0.00000 0.01798 0.01791 1.08574 D14 -3.12027 -0.00003 0.00000 -0.01819 -0.01816 -3.13842 D15 -1.02626 0.00002 0.00000 -0.00013 -0.00013 -1.02639 D16 -1.05025 0.00005 0.00000 0.01140 0.01135 -1.03890 D17 1.04484 -0.00005 0.00000 -0.02477 -0.02472 1.02013 D18 3.13885 0.00000 0.00000 -0.00670 -0.00669 3.13216 D19 1.04065 -0.00007 0.00000 -0.10862 -0.10857 0.93208 D20 -1.06016 0.00003 0.00000 -0.07387 -0.07394 -1.13410 D21 -3.13669 -0.00002 0.00000 -0.09356 -0.09357 3.05292 D22 3.14137 -0.00008 0.00000 -0.11242 -0.11235 3.02901 D23 1.04056 0.00002 0.00000 -0.07768 -0.07772 0.96283 D24 -1.03597 -0.00002 0.00000 -0.09736 -0.09736 -1.13333 D25 -1.05269 -0.00007 0.00000 -0.11039 -0.11033 -1.16301 D26 3.12969 0.00004 0.00000 -0.07565 -0.07570 3.05399 D27 1.05316 -0.00001 0.00000 -0.09533 -0.09534 0.95782 D28 -2.06693 0.00008 0.00000 0.16139 0.16138 -1.90554 D29 0.02541 0.00008 0.00000 0.16152 0.16154 0.18695 D30 2.11778 0.00008 0.00000 0.16484 0.16484 2.28262 D31 0.02749 0.00007 0.00000 0.15962 0.15960 0.18709 D32 2.11982 0.00007 0.00000 0.15975 0.15976 2.27958 D33 -2.07099 0.00008 0.00000 0.16306 0.16306 -1.90793 D34 2.12149 0.00007 0.00000 0.15756 0.15754 2.27904 D35 -2.06936 0.00007 0.00000 0.15769 0.15770 -1.91166 D36 0.02302 0.00007 0.00000 0.16100 0.16100 0.18402 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.277884 0.001800 NO RMS Displacement 0.071537 0.001200 NO Predicted change in Energy=-1.312987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.066687 0.081889 1.384387 2 1 0 -3.772274 0.832106 1.029420 3 1 0 -2.896271 -0.673342 0.617138 4 1 0 -3.435014 -0.383141 2.301168 5 6 0 -0.728120 -0.275706 2.103699 6 6 0 -1.964232 1.743802 2.827368 7 1 0 0.219981 0.243022 2.285872 8 1 0 -0.589614 -0.958720 1.258443 9 1 0 -2.418102 1.208005 3.663365 10 1 0 -0.998201 2.154855 3.119299 11 1 0 -2.625770 2.537259 2.480602 12 6 0 -1.225705 1.507256 0.438413 13 1 0 -0.354111 0.989287 0.041725 14 1 0 -2.008024 1.529232 -0.317545 15 1 0 -0.952529 2.525211 0.709514 16 7 0 -1.746195 0.771161 1.681159 17 6 0 -1.132480 -1.021478 3.290272 18 7 0 -1.462858 -1.606533 4.237416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089349 0.000000 3 H 1.089994 1.789897 0.000000 4 H 1.091973 1.791065 1.791764 0.000000 5 C 2.472687 3.412946 2.658732 2.716213 0.000000 6 C 2.461617 2.707919 3.405349 2.638934 2.475901 7 H 3.411865 4.226558 3.651769 3.708275 1.095975 8 H 2.689725 3.659076 2.411096 3.084618 1.095513 9 H 2.623459 2.985422 3.612147 2.328398 2.736786 10 H 3.403783 3.716549 4.226367 3.612315 2.648021 11 H 2.724873 2.515541 3.722046 3.035755 3.414074 12 C 2.513115 2.700024 2.752769 3.453187 2.489924 13 H 3.159775 3.561472 3.091603 4.059631 2.447821 14 H 2.472275 2.326559 2.552244 3.542758 3.279997 15 H 3.300748 3.304528 3.743983 4.141812 3.136757 16 N 1.518838 2.129196 2.131057 2.137506 1.520180 17 C 2.931037 3.939003 3.221460 2.586014 1.458642 18 N 3.682772 4.644524 4.003989 3.022440 2.619864 6 7 8 9 10 6 C 0.000000 7 H 2.704874 0.000000 8 H 3.413902 1.776298 0.000000 9 H 1.091772 3.128604 3.717757 0.000000 10 H 1.089680 2.415300 3.650215 1.791270 0.000000 11 H 1.089703 3.660565 4.226283 1.791359 1.789733 12 C 2.511669 2.664845 2.675462 3.451329 2.767362 13 H 3.304783 2.433657 2.308808 4.174226 3.353335 14 H 3.152529 3.660071 3.268873 4.014847 3.636350 15 H 2.473752 3.011323 3.545533 3.550798 2.438506 16 N 1.519002 2.123783 2.123406 2.138091 2.131279 17 C 2.924529 2.106402 2.104036 2.600504 3.183764 18 N 3.669380 3.171959 3.171198 3.027152 3.951472 11 12 13 14 15 11 H 0.000000 12 C 2.681720 0.000000 13 H 3.674883 1.088728 0.000000 14 H 3.037656 1.088108 1.776526 0.000000 15 H 2.436521 1.088280 1.778512 1.777890 0.000000 16 N 2.128817 1.535305 2.161763 2.153612 2.156546 17 C 3.943360 3.812648 3.898986 4.504336 4.389954 18 N 4.648630 4.917757 5.056819 5.556788 5.456907 16 17 18 16 N 0.000000 17 C 2.485849 0.000000 18 N 3.502593 1.161258 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): 4.4929018 1.7412377 1.7201359 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 315.0906613535 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= 1.13D-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= 0.009403 0.023115 -0.000900 Rot= 0.999992 0.000876 -0.000424 -0.003965 Ang= 0.47 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.387667338 A.U. after 13 cycles NFock= 13 Conv=0.51D-09 -V/T= 2.0100 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 0.001362483 0.000507882 -0.001275363 2 1 -0.000328089 0.000031662 0.000341387 3 1 -0.000966429 -0.000000730 -0.000820833 4 1 0.000628120 0.000117477 -0.001932944 5 6 0.007426794 -0.000460953 -0.004475909 6 6 0.000115320 0.000336738 -0.002001857 7 1 -0.000884746 -0.001037731 0.000250691 8 1 -0.000049809 0.000238485 0.001210007 9 1 0.001199619 0.001088935 -0.000975449 10 1 0.000010772 0.001150344 0.000276544 11 1 -0.000304293 -0.000050411 0.000226525 12 6 -0.000579071 -0.001626709 0.002305223 13 1 -0.000066159 -0.001109595 -0.000026604 14 1 -0.001006216 -0.000002992 0.000531871 15 1 0.000751577 -0.000143436 0.001346832 16 7 -0.005998461 -0.000122952 0.004522845 17 6 -0.002323087 -0.000751623 0.003711158 18 7 0.001011674 0.001835609 -0.003214123 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426794 RMS 0.001933917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005052207 RMS 0.001206646 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72917. Iteration 1 RMS(Cart)= 0.05220596 RMS(Int)= 0.00227116 Iteration 2 RMS(Cart)= 0.00236011 RMS(Int)= 0.00001524 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00001488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05857 0.00012 0.00075 0.00000 0.00075 2.05932 R2 2.05979 0.00043 0.00083 0.00000 0.00083 2.06062 R3 2.06353 -0.00188 -0.00303 0.00000 -0.00303 2.06050 R4 2.87019 -0.00018 -0.00529 0.00000 -0.00529 2.86489 R5 2.07109 -0.00122 -0.00346 0.00000 -0.00346 2.06763 R6 2.07022 -0.00109 -0.00286 0.00000 -0.00286 2.06736 R7 2.87272 0.00289 0.01184 0.00000 0.01184 2.88457 R8 2.75643 0.00021 0.00242 0.00000 0.00242 2.75885 R9 2.06315 -0.00178 -0.00276 0.00000 -0.00276 2.06039 R10 2.05920 0.00052 0.00124 0.00000 0.00124 2.06044 R11 2.05924 0.00008 0.00029 0.00000 0.00029 2.05953 R12 2.87050 -0.00040 -0.00555 0.00000 -0.00555 2.86494 R13 2.05740 0.00049 0.00090 0.00000 0.00090 2.05830 R14 2.05623 0.00035 0.00057 0.00000 0.00057 2.05680 R15 2.05655 0.00039 0.00035 0.00000 0.00035 2.05690 R16 2.90131 -0.00505 -0.00484 0.00000 -0.00484 2.89646 R17 2.19446 -0.00383 -0.00237 0.00000 -0.00237 2.19209 A1 1.92738 -0.00065 -0.00325 0.00000 -0.00325 1.92412 A2 1.92664 -0.00023 -0.00217 0.00000 -0.00217 1.92447 A3 1.89048 -0.00007 -0.00145 0.00000 -0.00145 1.88902 A4 1.92691 -0.00065 -0.00164 0.00000 -0.00164 1.92528 A5 1.89236 0.00125 0.00483 0.00000 0.00483 1.89719 A6 1.89914 0.00041 0.00390 0.00000 0.00391 1.90304 A7 1.89016 -0.00033 0.00740 0.00000 0.00741 1.89757 A8 1.87508 0.00143 0.00343 0.00000 0.00344 1.87852 A9 1.92473 0.00066 0.00054 0.00000 0.00055 1.92527 A10 1.87503 0.00138 0.00351 0.00000 0.00352 1.87855 A11 1.92190 0.00093 0.00260 0.00000 0.00261 1.92451 A12 1.97419 -0.00394 -0.01667 0.00000 -0.01666 1.95754 A13 1.92680 -0.00058 -0.00157 0.00000 -0.00157 1.92523 A14 1.92691 -0.00023 -0.00233 0.00000 -0.00233 1.92458 A15 1.89994 0.00040 0.00334 0.00000 0.00334 1.90328 A16 1.92706 -0.00060 -0.00305 0.00000 -0.00305 1.92401 A17 1.89278 0.00112 0.00452 0.00000 0.00452 1.89730 A18 1.88942 -0.00006 -0.00070 0.00000 -0.00070 1.88871 A19 1.90928 0.00082 0.00160 0.00000 0.00160 1.91087 A20 1.91221 0.00085 -0.00042 0.00000 -0.00042 1.91180 A21 1.91583 -0.00069 -0.00084 0.00000 -0.00084 1.91499 A22 1.91203 0.00118 0.00277 0.00000 0.00277 1.91480 A23 1.90530 -0.00094 -0.00024 0.00000 -0.00024 1.90506 A24 1.90914 -0.00124 -0.00286 0.00000 -0.00286 1.90627 A25 1.90080 0.00100 0.01079 0.00000 0.01085 1.91165 A26 1.88939 0.00099 0.01224 0.00000 0.01230 1.90169 A27 1.93281 -0.00085 -0.01053 0.00000 -0.01056 1.92225 A28 1.90429 0.00082 0.00830 0.00000 0.00837 1.91266 A29 1.90511 -0.00097 -0.01121 0.00000 -0.01123 1.89387 A30 1.93099 -0.00092 -0.00927 0.00000 -0.00930 1.92170 A31 3.13395 -0.00018 -0.00634 0.00000 -0.00634 3.12761 A32 3.14914 -0.00027 0.00110 0.00000 0.00110 3.15024 D1 -3.08705 0.00067 -0.03537 0.00000 -0.03539 -3.12243 D2 1.12774 -0.00143 -0.05904 0.00000 -0.05902 1.06872 D3 -0.99198 -0.00041 -0.04888 0.00000 -0.04888 -1.04086 D4 -0.99514 0.00056 -0.03735 0.00000 -0.03736 -1.03250 D5 -3.06354 -0.00154 -0.06101 0.00000 -0.06099 -3.12454 D6 1.09993 -0.00052 -0.05086 0.00000 -0.05086 1.04907 D7 1.10121 0.00075 -0.03416 0.00000 -0.03418 1.06703 D8 -0.96719 -0.00135 -0.05783 0.00000 -0.05781 -1.02500 D9 -3.08690 -0.00033 -0.04767 0.00000 -0.04767 -3.13457 D10 3.11606 -0.00060 -0.00084 0.00000 -0.00083 3.11522 D11 -1.10810 0.00163 0.02546 0.00000 0.02545 -1.08266 D12 1.00393 0.00042 0.01231 0.00000 0.01231 1.01624 D13 1.08574 -0.00163 -0.01306 0.00000 -0.01305 1.07269 D14 -3.13842 0.00060 0.01324 0.00000 0.01323 -3.12519 D15 -1.02639 -0.00062 0.00009 0.00000 0.00009 -1.02629 D16 -1.03890 -0.00127 -0.00828 0.00000 -0.00827 -1.04717 D17 1.02013 0.00096 0.01802 0.00000 0.01801 1.03814 D18 3.13216 -0.00026 0.00488 0.00000 0.00488 3.13704 D19 0.93208 0.00130 0.07916 0.00000 0.07915 1.01123 D20 -1.13410 -0.00092 0.05391 0.00000 0.05392 -1.08018 D21 3.05292 0.00032 0.06823 0.00000 0.06823 3.12115 D22 3.02901 0.00150 0.08192 0.00000 0.08191 3.11092 D23 0.96283 -0.00072 0.05667 0.00000 0.05668 1.01951 D24 -1.13333 0.00052 0.07099 0.00000 0.07099 -1.06234 D25 -1.16301 0.00139 0.08045 0.00000 0.08044 -1.08258 D26 3.05399 -0.00083 0.05520 0.00000 0.05521 3.10920 D27 0.95782 0.00041 0.06952 0.00000 0.06952 1.02734 D28 -1.90554 0.00042 -0.11767 0.00000 -0.11767 -2.02322 D29 0.18695 0.00052 -0.11779 0.00000 -0.11779 0.06916 D30 2.28262 0.00034 -0.12020 0.00000 -0.12020 2.16243 D31 0.18709 0.00044 -0.11638 0.00000 -0.11638 0.07071 D32 2.27958 0.00053 -0.11649 0.00000 -0.11649 2.16309 D33 -1.90793 0.00036 -0.11890 0.00000 -0.11890 -2.02683 D34 2.27904 0.00057 -0.11488 0.00000 -0.11487 2.16416 D35 -1.91166 0.00066 -0.11499 0.00000 -0.11499 -2.02665 D36 0.18402 0.00049 -0.11740 0.00000 -0.11740 0.06662 Item Value Threshold Converged? Maximum Force 0.005052 0.000450 NO RMS Force 0.001207 0.000300 NO Maximum Displacement 0.203354 0.001800 NO RMS Displacement 0.052181 0.001200 NO Predicted change in Energy=-3.863717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072981 0.095365 1.381820 2 1 0 -3.781326 0.863929 1.073435 3 1 0 -2.921341 -0.623271 0.575834 4 1 0 -3.431963 -0.411321 2.278096 5 6 0 -0.725061 -0.288612 2.099756 6 6 0 -1.948191 1.749937 2.826644 7 1 0 0.222653 0.224746 2.288032 8 1 0 -0.593693 -0.969153 1.253325 9 1 0 -2.339938 1.217205 3.693540 10 1 0 -0.987702 2.207229 3.065765 11 1 0 -2.656688 2.510499 2.498969 12 6 0 -1.225574 1.496211 0.447836 13 1 0 -0.291781 1.040982 0.120481 14 1 0 -1.964376 1.421622 -0.347933 15 1 0 -1.054118 2.542839 0.692640 16 7 0 -1.749061 0.766647 1.690011 17 6 0 -1.143522 -1.030889 3.285204 18 7 0 -1.491544 -1.609800 4.228261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089745 0.000000 3 H 1.090435 1.788560 0.000000 4 H 1.090371 1.788722 1.789792 0.000000 5 C 2.485075 3.423805 2.694064 2.715544 0.000000 6 C 2.467848 2.686845 3.412519 2.678343 2.485980 7 H 3.420405 4.232689 3.679056 3.709569 1.094142 8 H 2.701219 3.681516 2.448790 3.068731 1.094001 9 H 2.672064 3.011205 3.666807 2.418284 2.723134 10 H 3.412335 3.684858 4.236798 3.667648 2.689123 11 H 2.693360 2.451153 3.686327 3.030985 3.424263 12 C 2.499522 2.706109 2.717391 3.443354 2.482931 13 H 3.196912 3.621657 3.145103 4.077405 2.423444 14 H 2.445406 2.373313 2.439409 3.522715 3.232953 15 H 3.246676 3.225121 3.677556 4.110338 3.178895 16 N 1.516036 2.125966 2.132488 2.136730 1.526446 17 C 2.934984 3.929411 3.266110 2.575868 1.459921 18 N 3.675698 4.616857 4.044475 3.000787 2.619841 6 7 8 9 10 6 C 0.000000 7 H 2.707190 0.000000 8 H 3.421031 1.778324 0.000000 9 H 1.090311 3.086633 3.712706 0.000000 10 H 1.090337 2.449504 3.678259 1.789635 0.000000 11 H 1.089858 3.682359 4.232677 1.788837 1.788503 12 C 2.499056 2.664641 2.669477 3.443000 2.723176 13 H 3.251096 2.372586 2.327044 4.122227 3.243322 14 H 3.191549 3.628212 3.187257 4.064029 3.636538 15 H 2.445819 3.090142 3.586147 3.523640 2.397659 16 N 1.516063 2.130479 2.130393 2.136883 2.132521 17 C 2.931001 2.106515 2.105862 2.579162 3.249284 18 N 3.668909 3.173093 3.172824 2.999609 4.021811 11 12 13 14 15 11 H 0.000000 12 C 2.698892 0.000000 13 H 3.661894 1.089203 0.000000 14 H 3.125668 1.088411 1.778166 0.000000 15 H 2.414974 1.088466 1.778791 1.780025 0.000000 16 N 2.125846 1.532743 2.159247 2.151411 2.152337 17 C 3.930555 3.800477 3.877316 4.459629 4.415984 18 N 4.617886 4.899965 5.033879 5.509505 5.471414 16 17 18 16 N 0.000000 17 C 2.478397 0.000000 18 N 3.486621 1.160006 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): 4.4767306 1.7471311 1.7269132 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 315.2488077641 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= 1.13D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.002574 0.006316 -0.000242 Rot= 0.999999 0.000236 -0.000119 -0.001086 Ang= 0.13 deg. B after Tr= -0.006928 -0.016716 0.000645 Rot= 0.999996 -0.000638 0.000308 0.002873 Ang= -0.34 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.387855111 A.U. after 9 cycles NFock= 9 Conv=0.45D-09 -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 0.000338634 0.000022990 -0.000299189 2 1 -0.000022404 -0.000016426 0.000121098 3 1 -0.000234896 0.000048410 -0.000173680 4 1 0.000192693 0.000071088 -0.000502753 5 6 0.001632411 -0.000021605 -0.000936671 6 6 -0.000071532 0.000078645 -0.000457906 7 1 -0.000255028 -0.000247314 0.000046707 8 1 -0.000047918 0.000083721 0.000320122 9 1 0.000286458 0.000265493 -0.000315063 10 1 -0.000048170 0.000245809 0.000058938 11 1 -0.000030685 -0.000061815 0.000046352 12 6 -0.000098016 -0.000395601 0.000540062 13 1 -0.000115488 -0.000315390 -0.000070722 14 1 -0.000274887 0.000068243 0.000179053 15 1 0.000283871 -0.000080045 0.000359764 16 7 -0.001284566 -0.000088468 0.001077557 17 6 -0.000477149 -0.000027234 0.000687061 18 7 0.000226672 0.000369498 -0.000680731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001632411 RMS 0.000430473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001230951 RMS 0.000280974 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 Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 9 ITU= 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00706 0.00006 0.00166 0.00232 0.00278 Eigenvalues --- 0.04210 0.04819 0.04844 0.05047 0.05477 Eigenvalues --- 0.05767 0.05797 0.05825 0.05833 0.05866 Eigenvalues --- 0.05906 0.06275 0.07051 0.13939 0.14253 Eigenvalues --- 0.14623 0.15967 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16135 0.16440 Eigenvalues --- 0.17068 0.25781 0.27054 0.29528 0.30947 Eigenvalues --- 0.31828 0.31852 0.31870 0.31891 0.31905 Eigenvalues --- 0.31924 0.31925 0.31926 0.31927 0.31976 Eigenvalues --- 0.33864 0.34528 1.36202 RFO step: Lambda=-7.13745142D-03 EMin=-7.06140483D-03 I= 1 Eig= -7.06D-03 Dot1= 4.41D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.41D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.41D-05. Quartic linear search produced a step of -0.00307. Iteration 1 RMS(Cart)= 0.10937125 RMS(Int)= 0.00680603 Iteration 2 RMS(Cart)= 0.00834106 RMS(Int)= 0.00040099 Iteration 3 RMS(Cart)= 0.00002948 RMS(Int)= 0.00040061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 -0.00003 0.00000 -0.01268 -0.01268 2.04664 R2 2.06062 0.00006 0.00000 -0.00902 -0.00902 2.05160 R3 2.06050 -0.00051 0.00000 -0.00966 -0.00966 2.05084 R4 2.86489 -0.00012 -0.00001 -0.01674 -0.01675 2.84814 R5 2.06763 -0.00033 0.00000 -0.00180 -0.00180 2.06583 R6 2.06736 -0.00031 0.00000 -0.00210 -0.00210 2.06526 R7 2.88457 0.00046 0.00001 -0.17629 -0.17628 2.70829 R8 2.75885 -0.00010 0.00000 0.02911 0.02911 2.78796 R9 2.06039 -0.00048 0.00000 -0.00951 -0.00951 2.05088 R10 2.06044 0.00007 0.00000 -0.00946 -0.00946 2.05098 R11 2.05953 -0.00004 0.00000 -0.01234 -0.01234 2.04719 R12 2.86494 -0.00018 -0.00001 -0.01743 -0.01744 2.84750 R13 2.05830 0.00005 0.00000 -0.00056 -0.00056 2.05774 R14 2.05680 0.00005 0.00000 0.00775 0.00775 2.06455 R15 2.05690 0.00005 0.00000 0.00768 0.00768 2.06458 R16 2.89646 -0.00123 -0.00001 -0.12385 -0.12385 2.77261 R17 2.19209 -0.00081 0.00000 0.00700 0.00700 2.19909 A1 1.92412 -0.00014 0.00000 -0.01174 -0.01243 1.91169 A2 1.92447 -0.00003 0.00000 -0.01743 -0.01739 1.90708 A3 1.88902 -0.00005 0.00000 0.01448 0.01413 1.90315 A4 1.92528 -0.00014 0.00000 -0.02202 -0.02202 1.90326 A5 1.89719 0.00030 0.00001 0.04423 0.04389 1.94108 A6 1.90304 0.00007 0.00000 -0.00580 -0.00577 1.89727 A7 1.89757 -0.00005 0.00001 0.01528 0.01520 1.91278 A8 1.87852 0.00030 0.00000 0.00820 0.00757 1.88610 A9 1.92527 0.00015 0.00000 -0.08544 -0.08637 1.83890 A10 1.87855 0.00029 0.00000 0.00945 0.00866 1.88720 A11 1.92451 0.00022 0.00000 -0.08167 -0.08285 1.84165 A12 1.95754 -0.00089 -0.00002 0.13609 0.13494 2.09248 A13 1.92523 -0.00013 0.00000 -0.02189 -0.02187 1.90336 A14 1.92458 -0.00002 0.00000 -0.01705 -0.01701 1.90757 A15 1.90328 0.00005 0.00000 -0.00666 -0.00662 1.89666 A16 1.92401 -0.00013 0.00000 -0.01144 -0.01213 1.91188 A17 1.89730 0.00028 0.00001 0.04489 0.04455 1.94185 A18 1.88871 -0.00005 0.00000 0.01384 0.01350 1.90221 A19 1.91087 0.00019 0.00000 -0.02539 -0.02557 1.88530 A20 1.91180 0.00020 0.00000 -0.02409 -0.02432 1.88748 A21 1.91499 -0.00014 0.00000 0.02300 0.02279 1.93778 A22 1.91480 0.00030 0.00000 -0.01442 -0.01470 1.90010 A23 1.90506 -0.00025 0.00000 0.01968 0.01944 1.92450 A24 1.90627 -0.00030 0.00000 0.02150 0.02123 1.92751 A25 1.91165 0.00024 0.00001 0.03859 0.03818 1.94982 A26 1.90169 0.00018 0.00001 -0.00209 -0.00407 1.89762 A27 1.92225 -0.00019 -0.00001 -0.03122 -0.03147 1.89078 A28 1.91266 0.00018 0.00001 0.03677 0.03632 1.94898 A29 1.89387 -0.00024 -0.00001 -0.00932 -0.00853 1.88535 A30 1.92170 -0.00018 -0.00001 -0.03196 -0.03220 1.88950 A31 3.12761 -0.00003 -0.00001 0.07825 0.07825 3.20585 A32 3.15024 -0.00009 0.00000 -0.05311 -0.05311 3.09713 D1 -3.12243 0.00014 -0.00004 -0.04225 -0.04241 3.11834 D2 1.06872 -0.00034 -0.00007 -0.10895 -0.10913 0.95958 D3 -1.04086 -0.00012 -0.00006 -0.04892 -0.04933 -1.09018 D4 -1.03250 0.00011 -0.00004 -0.02264 -0.02242 -1.05492 D5 -3.12454 -0.00036 -0.00007 -0.08934 -0.08914 3.06951 D6 1.04907 -0.00014 -0.00006 -0.02931 -0.02933 1.01974 D7 1.06703 0.00016 -0.00004 -0.02638 -0.02633 1.04070 D8 -1.02500 -0.00031 -0.00007 -0.09308 -0.09305 -1.11805 D9 -3.13457 -0.00009 -0.00005 -0.03305 -0.03325 3.11537 D10 3.11522 -0.00013 0.00000 -0.02939 -0.03000 3.08523 D11 -1.08266 0.00035 0.00003 0.01395 0.01418 -1.06847 D12 1.01624 0.00010 0.00001 -0.00871 -0.00891 1.00734 D13 1.07269 -0.00037 -0.00001 -0.05643 -0.05659 1.01610 D14 -3.12519 0.00010 0.00002 -0.01310 -0.01241 -3.13760 D15 -1.02629 -0.00015 0.00000 -0.03576 -0.03550 -1.06179 D16 -1.04717 -0.00029 -0.00001 -0.04564 -0.04611 -1.09328 D17 1.03814 0.00019 0.00002 -0.00230 -0.00193 1.03621 D18 3.13704 -0.00006 0.00001 -0.02496 -0.02502 3.11202 D19 1.01123 0.00029 0.00009 0.06826 0.06825 1.07949 D20 -1.08018 -0.00021 0.00006 0.00041 0.00041 -1.07977 D21 3.12115 0.00007 0.00008 0.00870 0.00892 3.13007 D22 3.11092 0.00034 0.00009 0.06458 0.06439 -3.10787 D23 1.01951 -0.00017 0.00006 -0.00327 -0.00346 1.01606 D24 -1.06234 0.00012 0.00008 0.00501 0.00506 -1.05728 D25 -1.08258 0.00032 0.00009 0.08454 0.08474 -0.99784 D26 3.10920 -0.00019 0.00006 0.01669 0.01689 3.12608 D27 1.02734 0.00010 0.00008 0.02497 0.02540 1.05274 D28 -2.02322 0.00018 -0.00013 0.12487 0.12487 -1.89835 D29 0.06916 0.00021 -0.00013 0.14762 0.14749 0.21665 D30 2.16243 0.00018 -0.00014 0.16769 0.16745 2.32987 D31 0.07071 0.00017 -0.00013 0.11985 0.11982 0.19053 D32 2.16309 0.00020 -0.00013 0.14260 0.14244 2.30553 D33 -2.02683 0.00017 -0.00014 0.16268 0.16239 -1.86443 D34 2.16416 0.00020 -0.00013 0.12709 0.12710 2.29126 D35 -2.02665 0.00024 -0.00013 0.14984 0.14972 -1.87693 D36 0.06662 0.00021 -0.00013 0.16991 0.16968 0.23630 Item Value Threshold Converged? Maximum Force 0.001231 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.568862 0.001800 NO RMS Displacement 0.109658 0.001200 NO Predicted change in Energy=-1.710172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.074712 0.130189 1.336765 2 1 0 -3.766437 0.915243 1.057167 3 1 0 -2.966185 -0.568378 0.512819 4 1 0 -3.463713 -0.398881 2.200795 5 6 0 -0.798481 -0.239900 2.115118 6 6 0 -1.980928 1.779760 2.779973 7 1 0 0.151295 0.264618 2.311201 8 1 0 -0.672980 -0.951696 1.295360 9 1 0 -2.388247 1.283720 3.655110 10 1 0 -1.055644 2.276977 3.053054 11 1 0 -2.693215 2.512159 2.419648 12 6 0 -1.215432 1.431559 0.521332 13 1 0 -0.358718 0.895673 0.115641 14 1 0 -1.977865 1.490115 -0.258957 15 1 0 -0.893511 2.443691 0.777404 16 7 0 -1.750819 0.749383 1.704836 17 6 0 -1.060100 -1.059914 3.313333 18 7 0 -1.190515 -1.750152 4.241116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083037 0.000000 3 H 1.085662 1.771398 0.000000 4 H 1.085257 1.768177 1.767916 0.000000 5 C 2.433932 3.355947 2.715548 2.671343 0.000000 6 C 2.449550 2.627450 3.409468 2.698253 2.432949 7 H 3.372643 4.164678 3.694150 3.677051 1.093189 8 H 2.634484 3.621005 2.453180 2.985566 1.092889 9 H 2.678916 2.963865 3.693004 2.470386 2.687071 10 H 3.410422 3.631292 4.266029 3.699372 2.698245 11 H 2.644232 2.357606 3.633211 3.019225 3.355084 12 C 2.411518 2.657317 2.657999 3.350504 2.346866 13 H 3.074692 3.535450 3.016634 3.957869 2.341116 14 H 2.366179 2.293829 2.410354 3.438958 3.165459 15 H 3.228438 3.266210 3.665862 4.088055 3.000028 16 N 1.507172 2.123605 2.152792 2.120964 1.433165 17 C 3.062976 4.039281 3.423105 2.729846 1.475326 18 N 3.939687 4.886434 4.295323 3.340100 2.637124 6 7 8 9 10 6 C 0.000000 7 H 2.657401 0.000000 8 H 3.372781 1.786276 0.000000 9 H 1.085278 3.048595 3.675275 0.000000 10 H 1.085334 2.461023 3.695977 1.767728 0.000000 11 H 1.083326 3.626905 4.164573 1.768738 1.771483 12 C 2.410122 2.536400 2.563841 3.349316 2.673926 13 H 3.242197 2.340690 2.214332 4.098464 3.319955 14 H 3.052704 3.555402 3.175070 3.940931 3.526905 15 H 2.373513 2.862256 3.441738 3.443974 2.287501 16 N 1.506834 2.054438 2.055013 2.120236 2.152790 17 C 3.032514 2.055756 2.057617 2.715401 3.347029 18 N 3.901278 3.095856 3.095619 3.313962 4.200887 11 12 13 14 15 11 H 0.000000 12 C 2.637261 0.000000 13 H 3.656686 1.088907 0.000000 14 H 2.954865 1.092513 1.765028 0.000000 15 H 2.437332 1.092527 1.766435 1.777407 0.000000 16 N 2.122839 1.467203 2.117755 2.111094 2.113240 17 C 4.028081 3.745242 3.813330 4.483993 4.328271 18 N 4.872694 4.894967 4.971098 5.600885 5.447369 16 17 18 16 N 0.000000 17 C 2.517521 0.000000 18 N 3.604766 1.163709 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): 4.6205509 1.6922761 1.6872719 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 317.2619760694 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= 1.12D-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= -0.003809 0.071811 -0.049938 Rot= 0.999887 -0.003621 -0.009077 -0.011466 Ang= -1.73 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.377837369 A.U. after 15 cycles NFock= 15 Conv=0.90D-09 -V/T= 2.0090 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 -0.008807203 -0.007600873 0.007701058 2 1 -0.001277538 0.004228629 -0.001060735 3 1 0.005338686 -0.001083626 -0.002867976 4 1 -0.001214425 -0.002059058 0.003551377 5 6 0.038374470 -0.041403076 0.019868925 6 6 -0.006689808 -0.001045164 0.012249120 7 1 0.002836620 -0.000075664 -0.004619668 8 1 0.003908717 0.001598200 -0.002651191 9 1 -0.001763148 -0.002102582 0.003164913 10 1 0.005439996 -0.001277980 -0.002529066 11 1 -0.002423122 0.002320587 -0.003152277 12 6 0.013533516 0.020434369 -0.032888806 13 1 -0.000218637 -0.001339112 -0.000629861 14 1 0.001425169 0.001550361 0.002255400 15 1 0.000117343 -0.002307773 -0.000631401 16 7 -0.038060489 0.020940775 0.005120702 17 6 -0.010524367 0.002679219 0.004723684 18 7 0.000004219 0.006542767 -0.007604200 ------------------------------------------------------------------- Cartesian Forces: Max 0.041403076 RMS 0.012197237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046937683 RMS 0.008031397 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 10 9 ITU= 0 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97699. Iteration 1 RMS(Cart)= 0.10634105 RMS(Int)= 0.00637211 Iteration 2 RMS(Cart)= 0.00799276 RMS(Int)= 0.00002118 Iteration 3 RMS(Cart)= 0.00003526 RMS(Int)= 0.00000898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04664 0.00416 0.01238 0.00000 0.01238 2.05903 R2 2.05160 0.00341 0.00881 0.00000 0.00881 2.06042 R3 2.05084 0.00426 0.00944 0.00000 0.00944 2.06028 R4 2.84814 0.00612 0.01637 0.00000 0.01637 2.86451 R5 2.06583 0.00160 0.00176 0.00000 0.00176 2.06759 R6 2.06526 0.00140 0.00205 0.00000 0.00205 2.06731 R7 2.70829 0.04694 0.17222 0.00000 0.17222 2.88051 R8 2.78796 -0.00560 -0.02844 0.00000 -0.02844 2.75952 R9 2.05088 0.00418 0.00929 0.00000 0.00929 2.06017 R10 2.05098 0.00342 0.00924 0.00000 0.00924 2.06022 R11 2.04719 0.00421 0.01206 0.00000 0.01206 2.05925 R12 2.84750 0.00634 0.01704 0.00000 0.01704 2.86454 R13 2.05774 0.00072 0.00055 0.00000 0.00055 2.05828 R14 2.06455 -0.00252 -0.00757 0.00000 -0.00757 2.05698 R15 2.06458 -0.00225 -0.00750 0.00000 -0.00750 2.05708 R16 2.77261 0.03968 0.12100 0.00000 0.12100 2.89361 R17 2.19909 -0.00994 -0.00684 0.00000 -0.00684 2.19226 A1 1.91169 0.00352 0.01215 0.00000 0.01216 1.92385 A2 1.90708 0.00111 0.01699 0.00000 0.01699 1.92407 A3 1.90315 -0.00131 -0.01380 0.00000 -0.01380 1.88936 A4 1.90326 0.00280 0.02151 0.00000 0.02151 1.92477 A5 1.94108 -0.00733 -0.04288 0.00000 -0.04288 1.89821 A6 1.89727 0.00130 0.00564 0.00000 0.00564 1.90291 A7 1.91278 -0.00411 -0.01485 0.00000 -0.01485 1.89793 A8 1.88610 0.00535 -0.00740 0.00000 -0.00739 1.87871 A9 1.83890 0.01105 0.08438 0.00000 0.08441 1.92331 A10 1.88720 0.00560 -0.00846 0.00000 -0.00844 1.87876 A11 1.84165 0.01078 0.08095 0.00000 0.08098 1.92263 A12 2.09248 -0.02792 -0.13184 0.00000 -0.13181 1.96067 A13 1.90336 0.00278 0.02137 0.00000 0.02137 1.92473 A14 1.90757 0.00104 0.01662 0.00000 0.01662 1.92419 A15 1.89666 0.00142 0.00647 0.00000 0.00647 1.90313 A16 1.91188 0.00344 0.01186 0.00000 0.01187 1.92375 A17 1.94185 -0.00732 -0.04353 0.00000 -0.04352 1.89833 A18 1.90221 -0.00128 -0.01319 0.00000 -0.01318 1.88903 A19 1.88530 0.00024 0.02499 0.00000 0.02499 1.91029 A20 1.88748 0.00023 0.02376 0.00000 0.02376 1.91124 A21 1.93778 -0.00075 -0.02227 0.00000 -0.02226 1.91552 A22 1.90010 -0.00060 0.01436 0.00000 0.01437 1.91446 A23 1.92450 0.00047 -0.01899 0.00000 -0.01899 1.90551 A24 1.92751 0.00040 -0.02075 0.00000 -0.02074 1.90677 A25 1.94982 -0.00243 -0.03730 0.00000 -0.03729 1.91254 A26 1.89762 -0.00041 0.00398 0.00000 0.00402 1.90164 A27 1.89078 0.00185 0.03075 0.00000 0.03075 1.92154 A28 1.94898 -0.00214 -0.03549 0.00000 -0.03548 1.91350 A29 1.88535 0.00182 0.00833 0.00000 0.00831 1.89366 A30 1.88950 0.00157 0.03146 0.00000 0.03146 1.92096 A31 3.20585 -0.00237 -0.07645 0.00000 -0.07645 3.12941 A32 3.09713 0.00157 0.05189 0.00000 0.05189 3.14902 D1 3.11834 -0.00137 0.04144 0.00000 0.04144 -3.12341 D2 0.95958 0.00327 0.10662 0.00000 0.10663 1.06621 D3 -1.09018 0.00060 0.04819 0.00000 0.04820 -1.04198 D4 -1.05492 -0.00250 0.02191 0.00000 0.02190 -1.03302 D5 3.06951 0.00214 0.08709 0.00000 0.08708 -3.12659 D6 1.01974 -0.00053 0.02866 0.00000 0.02866 1.04840 D7 1.04070 -0.00271 0.02573 0.00000 0.02572 1.06643 D8 -1.11805 0.00193 0.09091 0.00000 0.09091 -1.02714 D9 3.11537 -0.00074 0.03248 0.00000 0.03248 -3.13534 D10 3.08523 0.00241 0.02931 0.00000 0.02932 3.11455 D11 -1.06847 -0.00140 -0.01386 0.00000 -0.01386 -1.08233 D12 1.00734 0.00041 0.00870 0.00000 0.00871 1.01604 D13 1.01610 0.00127 0.05529 0.00000 0.05529 1.07139 D14 -3.13760 -0.00254 0.01212 0.00000 0.01211 -3.12549 D15 -1.06179 -0.00073 0.03468 0.00000 0.03468 -1.02712 D16 -1.09328 0.00197 0.04505 0.00000 0.04506 -1.04822 D17 1.03621 -0.00184 0.00188 0.00000 0.00188 1.03809 D18 3.11202 -0.00002 0.02444 0.00000 0.02445 3.13647 D19 1.07949 -0.00224 -0.06668 0.00000 -0.06668 1.01281 D20 -1.07977 0.00257 -0.00040 0.00000 -0.00039 -1.08016 D21 3.13007 0.00061 -0.00872 0.00000 -0.00872 3.12135 D22 -3.10787 -0.00239 -0.06291 0.00000 -0.06290 3.11241 D23 1.01606 0.00242 0.00338 0.00000 0.00338 1.01944 D24 -1.05728 0.00046 -0.00494 0.00000 -0.00494 -1.06223 D25 -0.99784 -0.00358 -0.08279 0.00000 -0.08279 -1.08063 D26 3.12608 0.00123 -0.01650 0.00000 -0.01650 3.10958 D27 1.05274 -0.00073 -0.02482 0.00000 -0.02483 1.02792 D28 -1.89835 0.00150 -0.12200 0.00000 -0.12200 -2.02035 D29 0.21665 0.00072 -0.14409 0.00000 -0.14410 0.07255 D30 2.32987 0.00012 -0.16359 0.00000 -0.16359 2.16628 D31 0.19053 0.00163 -0.11706 0.00000 -0.11707 0.07347 D32 2.30553 0.00085 -0.13916 0.00000 -0.13916 2.16637 D33 -1.86443 0.00024 -0.15866 0.00000 -0.15865 -2.02309 D34 2.29126 0.00144 -0.12418 0.00000 -0.12418 2.16708 D35 -1.87693 0.00066 -0.14627 0.00000 -0.14627 -2.02320 D36 0.23630 0.00005 -0.16577 0.00000 -0.16577 0.07053 Item Value Threshold Converged? Maximum Force 0.046938 0.000450 NO RMS Force 0.008031 0.000300 NO Maximum Displacement 0.556002 0.001800 NO RMS Displacement 0.107119 0.001200 NO Predicted change in Energy=-4.657115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.073045 0.096187 1.380730 2 1 0 -3.781007 0.865153 1.073013 3 1 0 -2.922437 -0.622041 0.574334 4 1 0 -3.432704 -0.411029 2.276291 5 6 0 -0.726706 -0.287435 2.100064 6 6 0 -1.948974 1.750682 2.825549 7 1 0 0.221053 0.225728 2.288519 8 1 0 -0.595452 -0.968709 1.254239 9 1 0 -2.341064 1.218772 3.692649 10 1 0 -0.989272 2.208905 3.065524 11 1 0 -2.657588 2.510592 2.497118 12 6 0 -1.225291 1.494755 0.449460 13 1 0 -0.293127 1.037516 0.120292 14 1 0 -1.964847 1.423176 -0.346014 15 1 0 -1.050336 2.540830 0.694569 16 7 0 -1.749079 0.766287 1.690291 17 6 0 -1.141590 -1.031651 3.285990 18 7 0 -1.484739 -1.613549 4.229100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089591 0.000000 3 H 1.090325 1.788175 0.000000 4 H 1.090253 1.788249 1.789289 0.000000 5 C 2.483931 3.422286 2.694633 2.714545 0.000000 6 C 2.467467 2.685496 3.412537 2.678830 2.484791 7 H 3.419349 4.231170 3.679493 3.708847 1.094120 8 H 2.699717 3.680170 2.448940 3.066855 1.093976 9 H 2.672258 3.010145 3.667489 2.419503 2.722340 10 H 3.412363 3.683687 4.237619 3.668420 2.689381 11 H 2.692262 2.449002 3.685191 3.030749 3.422705 12 C 2.497489 2.704976 2.716012 3.441220 2.479775 13 H 3.194174 3.619764 3.142221 4.074747 2.421361 14 H 2.443491 2.371384 2.438633 3.520709 3.231483 15 H 3.246297 3.226092 3.677359 4.109865 3.174781 16 N 1.515832 2.125920 2.132975 2.136366 1.524300 17 C 2.938121 3.932131 3.269904 2.579509 1.460276 18 N 3.682272 4.623602 4.050602 3.009000 2.620302 6 7 8 9 10 6 C 0.000000 7 H 2.706086 0.000000 8 H 3.419960 1.778510 0.000000 9 H 1.090195 3.085800 3.711884 0.000000 10 H 1.090222 2.449819 3.678734 1.789132 0.000000 11 H 1.089708 3.681126 4.231157 1.788374 1.788121 12 C 2.497001 2.661668 2.667025 3.440842 2.722041 13 H 3.250977 2.371622 2.324259 4.121727 3.245175 14 H 3.188467 3.626679 3.187031 4.061295 3.634241 15 H 2.443963 3.084931 3.582878 3.521690 2.394855 16 N 1.515851 2.128732 2.128663 2.136499 2.133008 17 C 2.933470 2.105409 2.104814 2.582346 3.251616 18 N 3.674713 3.171517 3.171190 3.007177 4.026233 11 12 13 14 15 11 H 0.000000 12 C 2.697462 0.000000 13 H 3.661957 1.089196 0.000000 14 H 3.121820 1.088506 1.777870 0.000000 15 H 2.415233 1.088559 1.778514 1.779970 0.000000 16 N 2.125784 1.531235 2.158300 2.150487 2.151443 17 C 3.932944 3.799426 3.875950 4.460423 4.414341 18 N 4.624270 4.900464 5.032931 5.512156 5.471789 16 17 18 16 N 0.000000 17 C 2.479491 0.000000 18 N 3.489849 1.160092 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): 4.4797258 1.7456421 1.7257867 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 315.2812067343 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= 1.12D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000029 0.001542 -0.001005 Rot= 1.000000 -0.000081 -0.000198 -0.000262 Ang= -0.04 deg. B after Tr= 0.001348 -0.069979 0.049493 Rot= 0.999892 0.003541 0.008880 0.011205 Ang= 1.69 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.387860125 A.U. after 9 cycles NFock= 9 Conv=0.53D-09 -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 0.000159200 -0.000148061 -0.000104245 2 1 -0.000051837 0.000079312 0.000091099 3 1 -0.000104846 0.000027799 -0.000232142 4 1 0.000167195 0.000021732 -0.000401739 5 6 0.002272497 -0.000777686 -0.000532520 6 6 -0.000208284 0.000027864 -0.000175534 7 1 -0.000190336 -0.000241156 -0.000063268 8 1 0.000040144 0.000125069 0.000253428 9 1 0.000243271 0.000202959 -0.000233889 10 1 0.000072930 0.000207429 -0.000009630 11 1 -0.000086461 -0.000005822 -0.000023951 12 6 0.000140182 0.000011967 -0.000107170 13 1 -0.000111911 -0.000336757 -0.000082021 14 1 -0.000238987 0.000104747 0.000224914 15 1 0.000282538 -0.000133718 0.000336255 16 7 -0.001900551 0.000252663 0.001169398 17 6 -0.000739487 0.000074142 0.000742326 18 7 0.000254743 0.000507516 -0.000851311 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272497 RMS 0.000518854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001593714 RMS 0.000313440 Search for a local minimum. Step number 11 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 3 4 5 6 8 7 10 9 11 ITU= 0 0 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00372 0.00071 0.00229 0.00232 0.00710 Eigenvalues --- 0.04442 0.04778 0.04887 0.05045 0.05122 Eigenvalues --- 0.05470 0.05792 0.05811 0.05822 0.05843 Eigenvalues --- 0.05900 0.05902 0.10088 0.12273 0.14266 Eigenvalues --- 0.14643 0.15617 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16080 0.16396 Eigenvalues --- 0.19599 0.20559 0.27666 0.30801 0.30949 Eigenvalues --- 0.31751 0.31850 0.31853 0.31884 0.31905 Eigenvalues --- 0.31923 0.31924 0.31926 0.31927 0.32026 Eigenvalues --- 0.32737 0.34115 1.36797 RFO step: Lambda=-3.90040112D-03 EMin=-3.71559990D-03 I= 1 Eig= -3.72D-03 Dot1= 5.03D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.03D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -8.00D-07. Quartic linear search produced a step of -0.01347. Iteration 1 RMS(Cart)= 0.07998094 RMS(Int)= 0.00559514 Iteration 2 RMS(Cart)= 0.00582932 RMS(Int)= 0.00018986 Iteration 3 RMS(Cart)= 0.00003002 RMS(Int)= 0.00018840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05903 0.00006 0.00000 -0.00399 -0.00399 2.05504 R2 2.06042 0.00014 0.00000 -0.00464 -0.00464 2.05577 R3 2.06028 -0.00040 0.00000 -0.00586 -0.00586 2.05442 R4 2.86451 -0.00001 0.00001 0.00532 0.00533 2.86984 R5 2.06759 -0.00029 0.00000 -0.00605 -0.00605 2.06154 R6 2.06731 -0.00027 0.00000 -0.00691 -0.00691 2.06041 R7 2.88051 0.00119 0.00005 0.06079 0.06084 2.94135 R8 2.75952 -0.00025 -0.00001 -0.01243 -0.01244 2.74708 R9 2.06017 -0.00037 0.00000 -0.00651 -0.00651 2.05366 R10 2.06022 0.00015 0.00000 -0.00512 -0.00512 2.05511 R11 2.05925 0.00006 0.00000 -0.00336 -0.00335 2.05590 R12 2.86454 -0.00005 0.00001 0.00618 0.00618 2.87072 R13 2.05828 0.00007 0.00000 -0.00383 -0.00383 2.05445 R14 2.05698 -0.00001 0.00000 -0.00772 -0.00772 2.04926 R15 2.05708 -0.00001 0.00000 -0.00719 -0.00719 2.04989 R16 2.89361 -0.00045 0.00004 0.00921 0.00924 2.90286 R17 2.19226 -0.00102 0.00000 0.00174 0.00174 2.19399 A1 1.92385 -0.00005 0.00000 -0.00021 -0.00020 1.92365 A2 1.92407 0.00000 0.00001 -0.00225 -0.00225 1.92182 A3 1.88936 -0.00008 0.00000 0.00453 0.00452 1.89388 A4 1.92477 -0.00007 0.00001 0.00513 0.00514 1.92991 A5 1.89821 0.00012 -0.00001 -0.00929 -0.00930 1.88891 A6 1.90291 0.00009 0.00000 0.00199 0.00199 1.90490 A7 1.89793 -0.00012 0.00000 -0.01498 -0.01499 1.88294 A8 1.87871 0.00042 0.00000 0.00196 0.00190 1.88061 A9 1.92331 0.00043 0.00003 -0.00214 -0.00222 1.92108 A10 1.87876 0.00041 0.00000 0.00133 0.00130 1.88006 A11 1.92263 0.00049 0.00003 -0.00691 -0.00694 1.91569 A12 1.96067 -0.00159 -0.00004 0.01994 0.01981 1.98048 A13 1.92473 -0.00006 0.00001 0.00501 0.00502 1.92975 A14 1.92419 0.00001 0.00001 -0.00221 -0.00222 1.92197 A15 1.90313 0.00008 0.00000 0.00365 0.00365 1.90678 A16 1.92375 -0.00005 0.00000 -0.00073 -0.00072 1.92303 A17 1.89833 0.00010 -0.00001 -0.00918 -0.00919 1.88915 A18 1.88903 -0.00008 0.00000 0.00337 0.00336 1.89240 A19 1.91029 0.00019 0.00001 0.01117 0.01110 1.92139 A20 1.91124 0.00020 0.00001 0.01383 0.01380 1.92505 A21 1.91552 -0.00015 -0.00001 -0.01496 -0.01502 1.90050 A22 1.91446 0.00028 0.00000 0.00447 0.00444 1.91890 A23 1.90551 -0.00023 -0.00001 -0.00914 -0.00921 1.89631 A24 1.90677 -0.00028 -0.00001 -0.00549 -0.00553 1.90123 A25 1.91254 0.00017 -0.00001 0.02438 0.02360 1.93614 A26 1.90164 0.00016 0.00000 0.01356 0.01249 1.91414 A27 1.92154 -0.00013 0.00001 -0.02216 -0.02194 1.89959 A28 1.91350 0.00013 -0.00001 0.02970 0.02900 1.94250 A29 1.89366 -0.00019 0.00000 -0.02072 -0.02028 1.87338 A30 1.92096 -0.00013 0.00001 -0.02441 -0.02415 1.89681 A31 3.12941 -0.00011 -0.00002 0.00173 0.00171 3.13112 A32 3.14902 -0.00003 0.00002 0.00619 0.00621 3.15523 D1 -3.12341 0.00010 0.00001 0.02084 0.02094 -3.10247 D2 1.06621 -0.00025 0.00003 -0.03830 -0.03832 1.02789 D3 -1.04198 -0.00011 0.00002 -0.00310 -0.00311 -1.04509 D4 -1.03302 0.00005 0.00001 0.01788 0.01797 -1.01506 D5 -3.12659 -0.00030 0.00003 -0.04126 -0.04129 3.11530 D6 1.04840 -0.00015 0.00001 -0.00607 -0.00608 1.04232 D7 1.06643 0.00009 0.00001 0.01974 0.01982 1.08625 D8 -1.02714 -0.00026 0.00003 -0.03941 -0.03944 -1.06658 D9 -3.13534 -0.00011 0.00001 -0.00421 -0.00423 -3.13956 D10 3.11455 -0.00006 0.00001 -0.04991 -0.05016 3.06439 D11 -1.08233 0.00031 0.00000 -0.00024 -0.00003 -1.08236 D12 1.01604 0.00011 0.00000 -0.02487 -0.02491 0.99114 D13 1.07139 -0.00034 0.00002 -0.03407 -0.03427 1.03712 D14 -3.12549 0.00003 0.00000 0.01559 0.01586 -3.10964 D15 -1.02712 -0.00017 0.00001 -0.00904 -0.00902 -1.03614 D16 -1.04822 -0.00023 0.00001 -0.03880 -0.03900 -1.08722 D17 1.03809 0.00014 0.00000 0.01087 0.01112 1.04921 D18 3.13647 -0.00006 0.00001 -0.01377 -0.01376 3.12271 D19 1.01281 0.00023 -0.00002 0.00189 0.00197 1.01478 D20 -1.08016 -0.00014 0.00000 -0.05399 -0.05413 -1.13430 D21 3.12135 0.00009 0.00000 -0.03192 -0.03187 3.08948 D22 3.11241 0.00027 -0.00002 0.00465 0.00472 3.11714 D23 1.01944 -0.00011 0.00000 -0.05123 -0.05138 0.96806 D24 -1.06223 0.00013 0.00000 -0.02917 -0.02912 -1.09135 D25 -1.08063 0.00023 -0.00003 0.00046 0.00053 -1.08010 D26 3.10958 -0.00015 -0.00001 -0.05542 -0.05557 3.05401 D27 1.02792 0.00008 -0.00001 -0.03335 -0.03331 0.99461 D28 -2.02035 0.00021 -0.00004 0.18678 0.18674 -1.83361 D29 0.07255 0.00022 -0.00005 0.19058 0.19050 0.26305 D30 2.16628 0.00018 -0.00005 0.19953 0.19948 2.36576 D31 0.07347 0.00020 -0.00004 0.18574 0.18572 0.25919 D32 2.16637 0.00021 -0.00004 0.18954 0.18949 2.35585 D33 -2.02309 0.00017 -0.00005 0.19849 0.19846 -1.82463 D34 2.16708 0.00023 -0.00004 0.18236 0.18234 2.34942 D35 -2.02320 0.00024 -0.00005 0.18616 0.18610 -1.83710 D36 0.07053 0.00020 -0.00005 0.19511 0.19507 0.26560 Item Value Threshold Converged? Maximum Force 0.001594 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.302674 0.001800 NO RMS Displacement 0.079680 0.001200 NO Predicted change in Energy=-1.168054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086481 0.095324 1.354853 2 1 0 -3.785831 0.864689 1.036100 3 1 0 -2.906602 -0.608169 0.544791 4 1 0 -3.472090 -0.420787 2.230544 5 6 0 -0.704144 -0.300098 2.120431 6 6 0 -1.988116 1.777884 2.814259 7 1 0 0.239224 0.222221 2.285789 8 1 0 -0.568082 -0.978374 1.277681 9 1 0 -2.417914 1.280134 3.679444 10 1 0 -1.027165 2.220312 3.066289 11 1 0 -2.668550 2.542848 2.446238 12 6 0 -1.230523 1.488735 0.468068 13 1 0 -0.407228 0.914203 0.050892 14 1 0 -2.031401 1.573194 -0.258177 15 1 0 -0.890168 2.476436 0.760120 16 7 0 -1.767437 0.759479 1.708871 17 6 0 -1.069841 -1.056996 3.306430 18 7 0 -1.373858 -1.646871 4.259094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087481 0.000000 3 H 1.087869 1.784303 0.000000 4 H 1.087152 1.782576 1.787918 0.000000 5 C 2.533377 3.468328 2.725504 2.772763 0.000000 6 C 2.483401 2.688411 3.418677 2.716074 2.539290 7 H 3.455873 4.263279 3.690101 3.767009 1.090919 8 H 2.738816 3.716066 2.478479 3.106785 1.090320 9 H 2.693414 3.005172 3.691958 2.470573 2.804400 10 H 3.418387 3.683696 4.229721 3.694798 2.711357 11 H 2.712224 2.460288 3.687963 3.078202 3.470934 12 C 2.484464 2.691039 2.685541 3.431795 2.491447 13 H 3.090189 3.519665 2.967899 3.990796 2.417784 14 H 2.428818 2.292413 2.483763 3.499325 3.305845 15 H 3.293508 3.325471 3.691499 4.149984 3.097450 16 N 1.518652 2.130164 2.126791 2.137992 1.556496 17 C 3.033699 4.027886 3.346908 2.707968 1.453693 18 N 3.795120 4.744811 4.150212 3.165577 2.614611 6 7 8 9 10 6 C 0.000000 7 H 2.767745 0.000000 8 H 3.460423 1.763364 0.000000 9 H 1.086750 3.181483 3.780370 0.000000 10 H 1.087515 2.491041 3.693436 1.787198 0.000000 11 H 1.087934 3.723735 4.263390 1.782712 1.783995 12 C 2.482372 2.658632 2.679726 3.430211 2.706901 13 H 3.298689 2.427241 2.261135 4.164510 3.344078 14 H 3.079551 3.667782 3.318232 3.967383 3.532608 15 H 2.431657 2.946978 3.508179 3.505368 2.324389 16 N 1.519122 2.155961 2.155113 2.139476 2.127115 17 C 3.020266 2.095652 2.091356 2.723713 3.286372 18 N 3.767467 3.160613 3.159903 3.161234 4.061783 11 12 13 14 15 11 H 0.000000 12 C 2.663124 0.000000 13 H 3.674743 1.087169 0.000000 14 H 2.942795 1.084421 1.779812 0.000000 15 H 2.451540 1.084753 1.782360 1.776285 0.000000 16 N 2.129816 1.536127 2.150117 2.145014 2.148878 17 C 4.031709 3.816133 3.863057 4.533092 4.359028 18 N 4.745147 4.921834 5.020203 5.586315 5.429405 16 17 18 16 N 0.000000 17 C 2.517621 0.000000 18 N 3.528323 1.161011 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): 4.4098951 1.7060200 1.6832969 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 313.2367603358 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= 1.13D-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= 0.008297 0.032668 -0.004923 Rot= 0.999971 -0.000037 -0.002997 -0.006992 Ang= -0.87 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.387359249 A.U. after 14 cycles NFock= 14 Conv=0.40D-09 -V/T= 2.0100 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 0.005501608 -0.002061572 0.003289710 2 1 -0.000322932 0.001611611 0.000057170 3 1 -0.000626967 -0.001480505 -0.001248648 4 1 -0.000226864 -0.001635350 0.001593582 5 6 -0.005751158 0.006421661 -0.002298405 6 6 0.001628101 -0.005986205 -0.000882912 7 1 0.000400147 0.003121498 0.000409561 8 1 -0.001917724 -0.000284375 -0.002797120 9 1 -0.000337546 -0.001449330 0.001943859 10 1 0.001237111 0.001029713 0.001318360 11 1 -0.000971875 0.000385920 -0.001276422 12 6 0.000180711 -0.004411531 0.004470034 13 1 0.000414820 0.000121123 -0.002506039 14 1 -0.001594112 0.001073105 -0.001993131 15 1 0.002518126 0.001794801 0.000312725 16 7 0.004494511 -0.000230607 -0.002962935 17 6 -0.005228534 0.000755178 0.005069410 18 7 0.000602578 0.001224865 -0.002498800 ------------------------------------------------------------------- Cartesian Forces: Max 0.006421661 RMS 0.002599960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016336701 RMS 0.002626124 Search for a local minimum. Step number 12 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 10 9 12 11 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76406. Iteration 1 RMS(Cart)= 0.06072558 RMS(Int)= 0.00326723 Iteration 2 RMS(Cart)= 0.00340792 RMS(Int)= 0.00003472 Iteration 3 RMS(Cart)= 0.00001018 RMS(Int)= 0.00003383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05504 0.00133 0.00305 0.00000 0.00305 2.05809 R2 2.05577 0.00178 0.00355 0.00000 0.00355 2.05932 R3 2.05442 0.00214 0.00448 0.00000 0.00448 2.05890 R4 2.86984 -0.00306 -0.00407 0.00000 -0.00407 2.86577 R5 2.06154 0.00190 0.00462 0.00000 0.00462 2.06616 R6 2.06041 0.00210 0.00528 0.00000 0.00528 2.06568 R7 2.94135 -0.01634 -0.04649 0.00000 -0.04649 2.89486 R8 2.74708 0.00223 0.00951 0.00000 0.00951 2.75659 R9 2.05366 0.00235 0.00497 0.00000 0.00497 2.05863 R10 2.05511 0.00182 0.00391 0.00000 0.00391 2.05901 R11 2.05590 0.00131 0.00256 0.00000 0.00256 2.05846 R12 2.87072 -0.00346 -0.00472 0.00000 -0.00472 2.86600 R13 2.05445 0.00121 0.00293 0.00000 0.00293 2.05738 R14 2.04926 0.00260 0.00590 0.00000 0.00590 2.05516 R15 2.04989 0.00251 0.00550 0.00000 0.00550 2.05538 R16 2.90286 -0.00037 -0.00706 0.00000 -0.00706 2.89580 R17 2.19399 -0.00283 -0.00133 0.00000 -0.00133 2.19267 A1 1.92365 0.00009 0.00016 0.00000 0.00015 1.92381 A2 1.92182 0.00070 0.00172 0.00000 0.00172 1.92354 A3 1.89388 -0.00148 -0.00346 0.00000 -0.00346 1.89042 A4 1.92991 -0.00068 -0.00393 0.00000 -0.00393 1.92598 A5 1.88891 0.00171 0.00710 0.00000 0.00710 1.89601 A6 1.90490 -0.00034 -0.00152 0.00000 -0.00152 1.90338 A7 1.88294 0.00271 0.01145 0.00000 0.01145 1.89439 A8 1.88061 -0.00128 -0.00145 0.00000 -0.00144 1.87917 A9 1.92108 0.00455 0.00170 0.00000 0.00172 1.92280 A10 1.88006 -0.00141 -0.00099 0.00000 -0.00099 1.87907 A11 1.91569 0.00499 0.00530 0.00000 0.00531 1.92100 A12 1.98048 -0.00925 -0.01514 0.00000 -0.01512 1.96535 A13 1.92975 -0.00062 -0.00384 0.00000 -0.00384 1.92591 A14 1.92197 0.00082 0.00169 0.00000 0.00170 1.92367 A15 1.90678 -0.00052 -0.00279 0.00000 -0.00279 1.90399 A16 1.92303 0.00016 0.00055 0.00000 0.00055 1.92358 A17 1.88915 0.00172 0.00702 0.00000 0.00702 1.89617 A18 1.89240 -0.00157 -0.00257 0.00000 -0.00257 1.88983 A19 1.92139 -0.00154 -0.00848 0.00000 -0.00846 1.91292 A20 1.92505 -0.00153 -0.01055 0.00000 -0.01054 1.91451 A21 1.90050 0.00249 0.01148 0.00000 0.01149 1.91199 A22 1.91890 -0.00044 -0.00339 0.00000 -0.00338 1.91552 A23 1.89631 0.00062 0.00703 0.00000 0.00704 1.90335 A24 1.90123 0.00048 0.00423 0.00000 0.00423 1.90547 A25 1.93614 -0.00178 -0.01803 0.00000 -0.01790 1.91824 A26 1.91414 0.00045 -0.00955 0.00000 -0.00935 1.90478 A27 1.89959 0.00108 0.01677 0.00000 0.01673 1.91632 A28 1.94250 -0.00219 -0.02216 0.00000 -0.02203 1.92046 A29 1.87338 0.00138 0.01550 0.00000 0.01542 1.88880 A30 1.89681 0.00120 0.01845 0.00000 0.01840 1.91522 A31 3.13112 -0.00032 -0.00131 0.00000 -0.00131 3.12981 A32 3.15523 -0.00058 -0.00474 0.00000 -0.00474 3.15048 D1 -3.10247 -0.00204 -0.01600 0.00000 -0.01602 -3.11848 D2 1.02789 0.00163 0.02928 0.00000 0.02929 1.05718 D3 -1.04509 -0.00073 0.00237 0.00000 0.00238 -1.04271 D4 -1.01506 -0.00180 -0.01373 0.00000 -0.01374 -1.02880 D5 3.11530 0.00188 0.03155 0.00000 0.03156 -3.13632 D6 1.04232 -0.00049 0.00465 0.00000 0.00465 1.04697 D7 1.08625 -0.00180 -0.01514 0.00000 -0.01516 1.07109 D8 -1.06658 0.00187 0.03013 0.00000 0.03014 -1.03643 D9 -3.13956 -0.00050 0.00323 0.00000 0.00323 -3.13633 D10 3.06439 0.00200 0.03832 0.00000 0.03837 3.10276 D11 -1.08236 -0.00021 0.00002 0.00000 -0.00002 -1.08238 D12 0.99114 0.00086 0.01903 0.00000 0.01904 1.01017 D13 1.03712 0.00021 0.02619 0.00000 0.02623 1.06334 D14 -3.10964 -0.00200 -0.01211 0.00000 -0.01216 -3.12180 D15 -1.03614 -0.00093 0.00690 0.00000 0.00689 -1.02925 D16 -1.08722 0.00084 0.02980 0.00000 0.02984 -1.05738 D17 1.04921 -0.00136 -0.00850 0.00000 -0.00855 1.04066 D18 3.12271 -0.00030 0.01051 0.00000 0.01051 3.13322 D19 1.01478 -0.00189 -0.00151 0.00000 -0.00153 1.01325 D20 -1.13430 0.00154 0.04136 0.00000 0.04139 -1.09291 D21 3.08948 0.00040 0.02435 0.00000 0.02434 3.11382 D22 3.11714 -0.00192 -0.00361 0.00000 -0.00363 3.11351 D23 0.96806 0.00151 0.03926 0.00000 0.03929 1.00735 D24 -1.09135 0.00037 0.02225 0.00000 0.02224 -1.06911 D25 -1.08010 -0.00165 -0.00041 0.00000 -0.00043 -1.08052 D26 3.05401 0.00179 0.04246 0.00000 0.04249 3.09650 D27 0.99461 0.00064 0.02545 0.00000 0.02544 1.02005 D28 -1.83361 0.00158 -0.14268 0.00000 -0.14268 -1.97629 D29 0.26305 0.00086 -0.14555 0.00000 -0.14555 0.11750 D30 2.36576 -0.00029 -0.15241 0.00000 -0.15241 2.21335 D31 0.25919 0.00154 -0.14190 0.00000 -0.14191 0.11728 D32 2.35585 0.00082 -0.14478 0.00000 -0.14478 2.21108 D33 -1.82463 -0.00033 -0.15164 0.00000 -0.15164 -1.97627 D34 2.34942 0.00166 -0.13932 0.00000 -0.13932 2.21010 D35 -1.83710 0.00094 -0.14219 0.00000 -0.14219 -1.97929 D36 0.26560 -0.00021 -0.14905 0.00000 -0.14905 0.11655 Item Value Threshold Converged? Maximum Force 0.016337 0.000450 NO RMS Force 0.002626 0.000300 NO Maximum Displacement 0.230457 0.001800 NO RMS Displacement 0.060862 0.001200 NO Predicted change in Energy=-1.827896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076289 0.095924 1.374547 2 1 0 -3.782240 0.864956 1.064149 3 1 0 -2.918716 -0.618842 0.567191 4 1 0 -3.442180 -0.413408 2.265480 5 6 0 -0.721321 -0.290416 2.104863 6 6 0 -1.958293 1.757259 2.822949 7 1 0 0.225411 0.224998 2.287879 8 1 0 -0.588874 -0.970949 1.259743 9 1 0 -2.359299 1.233443 3.689877 10 1 0 -0.998236 2.211789 3.065610 11 1 0 -2.660407 2.518453 2.485058 12 6 0 -1.226516 1.493341 0.453844 13 1 0 -0.317752 1.006486 0.103946 14 1 0 -1.983065 1.457992 -0.326624 15 1 0 -1.012120 2.528109 0.711325 16 7 0 -1.753405 0.764696 1.694683 17 6 0 -1.124514 -1.037856 3.290882 18 7 0 -1.458391 -1.621809 4.236314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089093 0.000000 3 H 1.089745 1.787260 0.000000 4 H 1.089522 1.786911 1.788968 0.000000 5 C 2.495695 3.433249 2.702008 2.728369 0.000000 6 C 2.471399 2.686329 3.414193 2.687840 2.497742 7 H 3.428127 4.238906 3.682169 3.722806 1.093365 8 H 2.708991 3.688685 2.455967 3.076315 1.093113 9 H 2.677457 3.009151 3.673565 2.431801 2.741785 10 H 3.413925 3.683814 4.235897 3.674879 2.694577 11 H 2.697190 2.451845 3.686130 3.042234 3.434290 12 C 2.494420 2.701679 2.708821 3.439024 2.482514 13 H 3.170658 3.597874 3.101822 4.055906 2.418365 14 H 2.438104 2.350101 2.446955 3.514279 3.249778 15 H 3.258248 3.250251 3.682280 4.119844 3.157625 16 N 1.516498 2.126922 2.131518 2.136750 1.531896 17 C 2.960950 3.955065 3.288347 2.610165 1.458723 18 N 3.709166 4.652623 4.074427 3.046283 2.618962 6 7 8 9 10 6 C 0.000000 7 H 2.720787 0.000000 8 H 3.429583 1.774941 0.000000 9 H 1.089382 3.108582 3.728177 0.000000 10 H 1.089584 2.459576 3.682195 1.788677 0.000000 11 H 1.089289 3.691443 4.238935 1.787039 1.787148 12 C 2.493553 2.660914 2.669979 3.438409 2.718382 13 H 3.263128 2.382291 2.306431 4.132593 3.269138 14 H 3.163856 3.637755 3.218709 4.040329 3.611835 15 H 2.438936 3.053084 3.566975 3.516081 2.375480 16 N 1.516622 2.135150 2.134894 2.137202 2.131619 17 C 2.954118 2.103120 2.101645 2.615853 3.259891 18 N 3.696701 3.168956 3.168541 3.043467 4.034695 11 12 13 14 15 11 H 0.000000 12 C 2.689373 0.000000 13 H 3.666574 1.088718 0.000000 14 H 3.080410 1.087542 1.778346 0.000000 15 H 2.421377 1.087661 1.779436 1.779108 0.000000 16 N 2.126736 1.532389 2.156386 2.149205 2.150842 17 C 3.956723 3.803439 3.871273 4.478026 4.402596 18 N 4.653333 4.905609 5.028464 5.529996 5.463197 16 17 18 16 N 0.000000 17 C 2.488484 0.000000 18 N 3.498904 1.160309 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): 4.4617396 1.7362864 1.7156035 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 314.7844179547 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= 1.13D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.002089 0.007914 -0.001160 Rot= 0.999998 -0.000016 -0.000710 -0.001685 Ang= -0.21 deg. B after Tr= -0.006528 -0.024616 0.003757 Rot= 0.999983 0.000022 0.002292 0.005299 Ang= 0.66 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.387918235 A.U. after 9 cycles NFock= 9 Conv=0.51D-09 -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 0.001491990 -0.000644894 0.000752017 2 1 -0.000108752 0.000443320 0.000090886 3 1 -0.000232252 -0.000328676 -0.000460789 4 1 0.000095823 -0.000379321 0.000095556 5 6 0.000209105 0.001086976 -0.000939130 6 6 0.000217629 -0.001485347 -0.000351953 7 1 -0.000057449 0.000555313 0.000054288 8 1 -0.000427883 0.000048878 -0.000463121 9 1 0.000125312 -0.000225936 0.000284028 10 1 0.000348825 0.000393231 0.000297178 11 1 -0.000307404 0.000078471 -0.000310462 12 6 0.000197846 -0.000961727 0.000925123 13 1 0.000011605 -0.000207827 -0.000679665 14 1 -0.000510807 0.000298954 -0.000334321 15 1 0.000776378 0.000355829 0.000306070 16 7 -0.000289208 -0.000039450 0.000257239 17 6 -0.001872027 0.000324387 0.001718659 18 7 0.000331267 0.000687818 -0.001241602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001872027 RMS 0.000642889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003668682 RMS 0.000697324 Search for a local minimum. Step number 13 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 3 4 5 6 8 7 10 9 12 11 13 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.35003 0.00015 0.00225 0.00232 0.00454 Eigenvalues --- 0.04808 0.04937 0.04986 0.05184 0.05489 Eigenvalues --- 0.05732 0.05822 0.05824 0.05847 0.05901 Eigenvalues --- 0.05922 0.05951 0.06310 0.14097 0.14246 Eigenvalues --- 0.14617 0.15599 0.15966 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16016 0.16809 Eigenvalues --- 0.17594 0.24804 0.26811 0.30218 0.30945 Eigenvalues --- 0.31751 0.31852 0.31866 0.31889 0.31904 Eigenvalues --- 0.31922 0.31924 0.31926 0.31927 0.31967 Eigenvalues --- 0.33287 0.37038 1.30782 RFO step: Lambda=-3.50116127D-01 EMin=-3.50034078D-01 I= 1 Eig= -3.50D-01 Dot1= -3.22D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.22D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.93D-04. Quartic linear search produced a step of -0.00713. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.16643382 RMS(Int)= 0.01832688 Iteration 2 RMS(Cart)= 0.06709736 RMS(Int)= 0.00554038 Iteration 3 RMS(Cart)= 0.00313024 RMS(Int)= 0.00512764 Iteration 4 RMS(Cart)= 0.00008633 RMS(Int)= 0.00512758 Iteration 5 RMS(Cart)= 0.00000408 RMS(Int)= 0.00512758 Iteration 6 RMS(Cart)= 0.00000021 RMS(Int)= 0.00512758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 0.00036 0.00001 0.03868 0.03869 2.09677 R2 2.05932 0.00052 0.00001 0.05416 0.05416 2.11348 R3 2.05890 0.00022 0.00001 -0.01651 -0.01650 2.04240 R4 2.86577 -0.00079 -0.00001 -0.06328 -0.06329 2.80248 R5 2.06616 0.00022 0.00001 0.01533 0.01534 2.08150 R6 2.06568 0.00028 0.00001 0.02334 0.02335 2.08904 R7 2.89486 -0.00332 -0.00010 -0.11563 -0.11573 2.77913 R8 2.75659 0.00029 0.00002 -0.02412 -0.02410 2.73249 R9 2.05863 0.00029 0.00001 -0.00732 -0.00731 2.05133 R10 2.05901 0.00054 0.00001 0.05752 0.05753 2.11654 R11 2.05846 0.00035 0.00001 0.03528 0.03528 2.09374 R12 2.86600 -0.00092 -0.00001 -0.08007 -0.08008 2.78592 R13 2.05738 0.00032 0.00001 0.03544 0.03545 2.09283 R14 2.05516 0.00059 0.00001 0.07562 0.07563 2.13079 R15 2.05538 0.00056 0.00001 0.07267 0.07269 2.12807 R16 2.89580 -0.00026 -0.00002 -0.13682 -0.13684 2.75896 R17 2.19267 -0.00145 0.00000 -0.08704 -0.08704 2.10562 A1 1.92381 -0.00001 0.00000 -0.02439 -0.02296 1.90085 A2 1.92354 0.00018 0.00000 0.02092 0.02020 1.94374 A3 1.89042 -0.00042 -0.00001 -0.05507 -0.05463 1.83579 A4 1.92598 -0.00021 -0.00001 -0.03317 -0.03381 1.89217 A5 1.89601 0.00049 0.00002 0.10362 0.10397 1.99999 A6 1.90338 -0.00004 0.00000 -0.01092 -0.01159 1.89179 A7 1.89439 0.00057 0.00003 0.09141 0.08478 1.97917 A8 1.87917 0.00003 0.00000 -0.04649 -0.05405 1.82512 A9 1.92280 0.00149 0.00000 0.16313 0.13453 2.05733 A10 1.87907 0.00000 0.00000 -0.04862 -0.05601 1.82306 A11 1.92100 0.00164 0.00001 0.19225 0.16615 2.08715 A12 1.96535 -0.00367 -0.00003 -0.34766 -0.36425 1.60111 A13 1.92591 -0.00018 -0.00001 -0.02849 -0.02861 1.89730 A14 1.92367 0.00021 0.00000 0.02417 0.02314 1.94681 A15 1.90399 -0.00009 -0.00001 -0.02182 -0.02233 1.88166 A16 1.92358 0.00001 0.00000 -0.02176 -0.02048 1.90310 A17 1.89617 0.00048 0.00002 0.10141 0.10196 1.99813 A18 1.88983 -0.00043 -0.00001 -0.05281 -0.05258 1.83725 A19 1.91292 -0.00026 -0.00002 0.02992 0.02975 1.94267 A20 1.91451 -0.00025 -0.00002 0.02849 0.02799 1.94249 A21 1.91199 0.00051 0.00003 0.00831 0.00806 1.92005 A22 1.91552 0.00008 -0.00001 0.08023 0.07715 1.99266 A23 1.90335 0.00001 0.00002 -0.06553 -0.06683 1.83652 A24 1.90547 -0.00008 0.00001 -0.08242 -0.08391 1.82156 A25 1.91824 -0.00037 -0.00004 -0.01239 -0.01187 1.90637 A26 1.90478 0.00019 -0.00002 0.05370 0.05351 1.95829 A27 1.91632 0.00019 0.00004 -0.00488 -0.00542 1.91091 A28 1.92046 -0.00050 -0.00005 -0.04346 -0.04326 1.87720 A29 1.88880 0.00028 0.00003 0.00077 0.00062 1.88942 A30 1.91522 0.00022 0.00004 0.00551 0.00492 1.92014 A31 3.12981 -0.00020 0.00000 -0.03691 -0.03691 3.09290 A32 3.15048 -0.00014 -0.00001 -0.02222 -0.02223 3.12826 D1 -3.11848 -0.00048 -0.00004 -0.02585 -0.02531 3.13939 D2 1.05718 0.00025 0.00006 0.00159 0.00233 1.05951 D3 -1.04271 -0.00025 0.00001 -0.03547 -0.03494 -1.07766 D4 -1.02880 -0.00045 -0.00003 -0.02749 -0.02809 -1.05689 D5 -3.13632 0.00028 0.00007 -0.00005 -0.00044 -3.13677 D6 1.04697 -0.00022 0.00001 -0.03711 -0.03772 1.00925 D7 1.07109 -0.00043 -0.00003 -0.01229 -0.01239 1.05870 D8 -1.03643 0.00030 0.00007 0.01515 0.01525 -1.02118 D9 -3.13633 -0.00020 0.00001 -0.02192 -0.02202 3.12484 D10 3.10276 0.00049 0.00008 0.01334 0.00607 3.10883 D11 -1.08238 0.00017 0.00000 0.04452 0.03752 -1.04486 D12 1.01017 0.00031 0.00004 0.02609 0.01914 1.02931 D13 1.06334 -0.00019 0.00006 -0.04436 -0.03823 1.02511 D14 -3.12180 -0.00051 -0.00003 -0.01319 -0.00678 -3.12858 D15 -1.02925 -0.00037 0.00002 -0.03162 -0.02517 -1.05441 D16 -1.05738 0.00006 0.00007 -0.03332 -0.03270 -1.09007 D17 1.04066 -0.00026 -0.00002 -0.00215 -0.00125 1.03942 D18 3.13322 -0.00012 0.00002 -0.02058 -0.01963 3.11359 D19 1.01325 -0.00032 0.00000 -0.01199 -0.01221 1.00104 D20 -1.09291 0.00032 0.00009 -0.00361 -0.00296 -1.09587 D21 3.11382 0.00016 0.00005 0.01864 0.01914 3.13297 D22 3.11351 -0.00031 -0.00001 0.00118 0.00107 3.11458 D23 1.00735 0.00034 0.00009 0.00956 0.01032 1.01767 D24 -1.06911 0.00017 0.00005 0.03181 0.03242 -1.03669 D25 -1.08052 -0.00027 0.00000 0.00267 0.00154 -1.07898 D26 3.09650 0.00038 0.00009 0.01104 0.01079 3.10729 D27 1.02005 0.00021 0.00006 0.03330 0.03289 1.05294 D28 -1.97629 0.00055 -0.00031 0.05635 0.05592 -1.92037 D29 0.11750 0.00038 -0.00032 0.03891 0.03878 0.15629 D30 2.21335 0.00006 -0.00034 -0.01016 -0.01030 2.20305 D31 0.11728 0.00053 -0.00031 0.05800 0.05661 0.17390 D32 2.21108 0.00036 -0.00032 0.04055 0.03948 2.25055 D33 -1.97627 0.00005 -0.00033 -0.00851 -0.00960 -1.98587 D34 2.21010 0.00059 -0.00031 0.06694 0.06719 2.27729 D35 -1.97929 0.00042 -0.00031 0.04949 0.05005 -1.92924 D36 0.11655 0.00010 -0.00033 0.00043 0.00098 0.11753 Item Value Threshold Converged? Maximum Force 0.003669 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 1.026554 0.001800 NO RMS Displacement 0.225732 0.001200 NO Predicted change in Energy=-6.438244D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956912 -0.003667 1.397695 2 1 0 -3.695375 0.789037 1.158053 3 1 0 -2.894697 -0.713629 0.535767 4 1 0 -3.247678 -0.559704 2.277687 5 6 0 -0.647549 -0.257992 2.030732 6 6 0 -1.834930 1.632725 2.842818 7 1 0 0.253749 0.351569 2.202070 8 1 0 -0.576654 -0.904916 1.137126 9 1 0 -2.161209 1.047367 3.696773 10 1 0 -0.896045 2.177685 3.118453 11 1 0 -2.603855 2.369398 2.536805 12 6 0 -1.268401 1.459840 0.513116 13 1 0 -0.358579 0.997089 0.083474 14 1 0 -2.136406 1.399646 -0.204063 15 1 0 -1.057624 2.497738 0.895865 16 7 0 -1.695755 0.717541 1.695442 17 6 0 -1.383339 -0.716981 3.187787 18 7 0 -1.994949 -1.078580 4.046115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109565 0.000000 3 H 1.118408 1.812823 0.000000 4 H 1.080790 1.809175 1.783977 0.000000 5 C 2.408024 3.338725 2.737189 2.629200 0.000000 6 C 2.454589 2.647924 3.457017 2.668703 2.375746 7 H 3.328898 4.108154 3.718054 3.618858 1.101481 8 H 2.558471 3.549131 2.402404 2.924794 1.105472 9 H 2.650203 2.977499 3.692028 2.403518 2.602080 10 H 3.459260 3.688870 4.361717 3.705451 2.679069 11 H 2.655873 2.364300 3.686977 3.010198 3.314578 12 C 2.403207 2.599254 2.714649 3.333138 2.374776 13 H 3.078965 3.511725 3.092414 3.947793 2.334640 14 H 2.282137 2.158376 2.363956 3.351576 3.155752 15 H 3.180591 3.153749 3.717175 4.006710 3.008344 16 N 1.483008 2.071806 2.197853 2.092565 1.470653 17 C 2.487846 3.425408 3.052445 2.080572 1.445971 18 N 3.015782 3.836710 3.642153 2.228430 2.559418 6 7 8 9 10 6 C 0.000000 7 H 2.532686 0.000000 8 H 3.306397 1.844568 0.000000 9 H 1.085515 2.924089 3.588038 0.000000 10 H 1.120027 2.344458 3.678328 1.792404 0.000000 11 H 1.107961 3.514198 4.097533 1.813624 1.814301 12 C 2.403821 2.529381 2.541647 3.332104 2.727954 13 H 3.193371 2.297845 2.185260 4.038308 3.300572 14 H 3.070618 3.549758 3.089113 3.916790 3.630834 15 H 2.267835 2.834063 3.444937 3.341641 2.251320 16 N 1.474246 2.047235 2.048528 2.081048 2.190095 17 C 2.417448 2.189405 2.211621 1.994259 2.936214 18 N 2.970641 3.240752 3.240977 2.160864 3.559692 11 12 13 14 15 11 H 0.000000 12 C 2.589605 0.000000 13 H 3.597684 1.107477 0.000000 14 H 2.944704 1.127564 1.845372 0.000000 15 H 2.258315 1.126124 1.844068 1.891935 0.000000 16 N 2.064260 1.459978 2.112966 2.065808 2.053202 17 C 3.382185 3.450452 3.691195 4.068398 3.961491 18 N 3.812787 4.410616 4.763259 4.921954 4.857233 16 17 18 16 N 0.000000 17 C 2.093453 0.000000 18 N 2.973421 1.114248 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): 4.6861559 2.1809111 2.1566245 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 333.1292345273 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= 9.39D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.068848 -0.150672 0.126798 Rot= 0.999360 0.018035 0.023963 0.019481 Ang= 4.10 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.320538814 A.U. after 16 cycles NFock= 16 Conv=0.37D-09 -V/T= 2.0075 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 -0.038293129 0.004642041 -0.016133631 2 1 0.003118350 -0.012562693 0.003094351 3 1 0.008798452 0.014067552 0.010738855 4 1 -0.009871697 0.001471781 -0.002745815 5 6 -0.009916221 0.006315873 -0.000791183 6 6 -0.021587710 0.041950413 0.014778074 7 1 0.001349932 -0.016204735 0.005804235 8 1 0.006861234 -0.007447263 0.017958342 9 1 -0.005104546 0.014153756 0.000448306 10 1 -0.010494190 -0.012380543 -0.012081141 11 1 0.007068179 -0.004236406 0.009168163 12 6 -0.002588237 0.033242922 -0.030546703 13 1 -0.010530058 0.008112575 0.000042218 14 1 0.025461445 0.013004253 0.006980197 15 1 -0.001942457 -0.016453765 -0.023798926 16 7 0.007363394 0.010637812 -0.025587550 17 6 0.112916958 -0.033097954 -0.055564753 18 7 -0.062609698 -0.045215619 0.098236962 ------------------------------------------------------------------- Cartesian Forces: Max 0.112916958 RMS 0.028485233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.240231906 RMS 0.036192741 Search for a local minimum. Step number 14 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 10 9 12 11 14 13 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96246. Iteration 1 RMS(Cart)= 0.15546231 RMS(Int)= 0.01839481 Iteration 2 RMS(Cart)= 0.07273392 RMS(Int)= 0.00251739 Iteration 3 RMS(Cart)= 0.00406466 RMS(Int)= 0.00017957 Iteration 4 RMS(Cart)= 0.00000755 RMS(Int)= 0.00017955 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09677 -0.01172 -0.03723 0.00000 -0.03723 2.05954 R2 2.11348 -0.01672 -0.05213 0.00000 -0.05213 2.06135 R3 2.04240 -0.00031 0.01588 0.00000 0.01588 2.05828 R4 2.80248 0.02820 0.06091 0.00000 0.06091 2.86339 R5 2.08150 -0.00696 -0.01476 0.00000 -0.01476 2.06674 R6 2.08904 -0.00972 -0.02248 0.00000 -0.02248 2.06656 R7 2.77913 0.11296 0.11139 0.00000 0.11139 2.89052 R8 2.73249 0.03341 0.02319 0.00000 0.02319 2.75568 R9 2.05133 -0.00575 0.00703 0.00000 0.00703 2.05836 R10 2.11654 -0.01779 -0.05537 0.00000 -0.05537 2.06117 R11 2.09374 -0.01025 -0.03396 0.00000 -0.03396 2.05978 R12 2.78592 0.03694 0.07707 0.00000 0.07707 2.86300 R13 2.09283 -0.01206 -0.03412 0.00000 -0.03412 2.05871 R14 2.13079 -0.02473 -0.07279 0.00000 -0.07279 2.05800 R15 2.12807 -0.02362 -0.06996 0.00000 -0.06996 2.05811 R16 2.75896 0.06064 0.13170 0.00000 0.13170 2.89066 R17 2.10562 0.12472 0.08377 0.00000 0.08377 2.18940 A1 1.90085 0.00179 0.02210 0.00000 0.02205 1.92289 A2 1.94374 -0.00930 -0.01944 0.00000 -0.01941 1.92432 A3 1.83579 0.00956 0.05258 0.00000 0.05257 1.88836 A4 1.89217 0.00227 0.03254 0.00000 0.03256 1.92474 A5 1.99999 -0.02013 -0.10007 0.00000 -0.10008 1.89990 A6 1.89179 0.01541 0.01116 0.00000 0.01118 1.90297 A7 1.97917 -0.02605 -0.08160 0.00000 -0.08157 1.89760 A8 1.82512 0.01080 0.05202 0.00000 0.05250 1.87762 A9 2.05733 -0.06216 -0.12948 0.00000 -0.12862 1.92871 A10 1.82306 0.01238 0.05391 0.00000 0.05434 1.87740 A11 2.08715 -0.06922 -0.15991 0.00000 -0.15913 1.92802 A12 1.60111 0.24023 0.35057 0.00000 0.35139 1.95250 A13 1.89730 0.00033 0.02753 0.00000 0.02754 1.92484 A14 1.94681 -0.01136 -0.02227 0.00000 -0.02224 1.92457 A15 1.88166 0.01988 0.02149 0.00000 0.02151 1.90317 A16 1.90310 0.00092 0.01971 0.00000 0.01966 1.92276 A17 1.99813 -0.01969 -0.09813 0.00000 -0.09815 1.89997 A18 1.83725 0.00959 0.05060 0.00000 0.05060 1.88785 A19 1.94267 -0.01099 -0.02863 0.00000 -0.02863 1.91404 A20 1.94249 -0.01143 -0.02694 0.00000 -0.02692 1.91557 A21 1.92005 0.00171 -0.00776 0.00000 -0.00775 1.91230 A22 1.99266 -0.01763 -0.07425 0.00000 -0.07414 1.91852 A23 1.83652 0.02045 0.06432 0.00000 0.06438 1.90090 A24 1.82156 0.02285 0.08076 0.00000 0.08082 1.90238 A25 1.90637 0.00756 0.01143 0.00000 0.01141 1.91777 A26 1.95829 -0.00778 -0.05150 0.00000 -0.05149 1.90680 A27 1.91091 0.00116 0.00521 0.00000 0.00523 1.91614 A28 1.87720 0.01813 0.04164 0.00000 0.04163 1.91883 A29 1.88942 -0.01283 -0.00060 0.00000 -0.00059 1.88883 A30 1.92014 -0.00619 -0.00473 0.00000 -0.00471 1.91543 A31 3.09290 0.01390 0.03552 0.00000 0.03552 3.12842 A32 3.12826 -0.00880 0.02139 0.00000 0.02139 3.14965 D1 3.13939 0.01317 0.02436 0.00000 0.02434 -3.11945 D2 1.05951 -0.00960 -0.00224 0.00000 -0.00227 1.05724 D3 -1.07766 0.00276 0.03363 0.00000 0.03361 -1.04404 D4 -1.05689 0.01038 0.02704 0.00000 0.02706 -1.02983 D5 -3.13677 -0.01238 0.00043 0.00000 0.00044 -3.13632 D6 1.00925 -0.00002 0.03630 0.00000 0.03632 1.04558 D7 1.05870 0.01125 0.01193 0.00000 0.01193 1.07062 D8 -1.02118 -0.01152 -0.01468 0.00000 -0.01468 -1.03586 D9 3.12484 0.00084 0.02119 0.00000 0.02119 -3.13715 D10 3.10883 -0.01193 -0.00584 0.00000 -0.00561 3.10322 D11 -1.04486 -0.00585 -0.03611 0.00000 -0.03589 -1.08075 D12 1.02931 -0.01017 -0.01842 0.00000 -0.01820 1.01111 D13 1.02511 0.00708 0.03680 0.00000 0.03661 1.06172 D14 -3.12858 0.01316 0.00653 0.00000 0.00632 -3.12226 D15 -1.05441 0.00884 0.02422 0.00000 0.02402 -1.03040 D16 -1.09007 0.00062 0.03147 0.00000 0.03146 -1.05862 D17 1.03942 0.00669 0.00120 0.00000 0.00117 1.04059 D18 3.11359 0.00238 0.01890 0.00000 0.01887 3.13246 D19 1.00104 0.00698 0.01175 0.00000 0.01176 1.01280 D20 -1.09587 -0.00957 0.00285 0.00000 0.00283 -1.09304 D21 3.13297 -0.00128 -0.01842 0.00000 -0.01844 3.11453 D22 3.11458 0.00903 -0.00103 0.00000 -0.00103 3.11355 D23 1.01767 -0.00752 -0.00993 0.00000 -0.00996 1.00771 D24 -1.03669 0.00077 -0.03120 0.00000 -0.03122 -1.06791 D25 -1.07898 0.00539 -0.00148 0.00000 -0.00144 -1.08043 D26 3.10729 -0.01116 -0.01039 0.00000 -0.01038 3.09692 D27 1.05294 -0.00287 -0.03166 0.00000 -0.03164 1.02130 D28 -1.92037 -0.00418 -0.05382 0.00000 -0.05381 -1.97418 D29 0.15629 -0.00193 -0.03733 0.00000 -0.03733 0.11895 D30 2.20305 0.00896 0.00991 0.00000 0.00990 2.21295 D31 0.17390 -0.00452 -0.05449 0.00000 -0.05445 0.11945 D32 2.25055 -0.00227 -0.03799 0.00000 -0.03797 2.21258 D33 -1.98587 0.00862 0.00924 0.00000 0.00927 -1.97660 D34 2.27729 -0.00447 -0.06467 0.00000 -0.06469 2.21261 D35 -1.92924 -0.00222 -0.04818 0.00000 -0.04821 -1.97744 D36 0.11753 0.00867 -0.00094 0.00000 -0.00097 0.11656 Item Value Threshold Converged? Maximum Force 0.240232 0.000450 NO RMS Force 0.036193 0.000300 NO Maximum Displacement 0.995234 0.001800 NO RMS Displacement 0.217747 0.001200 NO Predicted change in Energy=-1.738837D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072120 0.092294 1.375900 2 1 0 -3.779791 0.862324 1.069219 3 1 0 -2.918433 -0.621621 0.565593 4 1 0 -3.434355 -0.419644 2.266433 5 6 0 -0.717959 -0.288899 2.100158 6 6 0 -1.953213 1.751944 2.824586 7 1 0 0.227441 0.229813 2.282557 8 1 0 -0.588061 -0.967860 1.252780 9 1 0 -2.350580 1.224989 3.691105 10 1 0 -0.993705 2.210046 3.067837 11 1 0 -2.658342 2.512368 2.488986 12 6 0 -1.229591 1.493632 0.455877 13 1 0 -0.320842 1.008142 0.101876 14 1 0 -1.991025 1.457943 -0.321916 15 1 0 -1.015588 2.528703 0.718519 16 7 0 -1.751420 0.763269 1.694488 17 6 0 -1.132359 -1.028042 3.286925 18 7 0 -1.476263 -1.605235 4.230792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089861 0.000000 3 H 1.090821 1.788203 0.000000 4 H 1.089194 1.787760 1.788806 0.000000 5 C 2.492375 3.429718 2.703272 2.724619 0.000000 6 C 2.470847 2.684981 3.415920 2.687212 2.493129 7 H 3.424623 4.234403 3.683671 3.718979 1.093670 8 H 2.703633 3.683803 2.454127 3.070736 1.093577 9 H 2.676527 3.008065 3.674405 2.430859 2.736499 10 H 3.415748 3.684169 4.240771 3.676178 2.693912 11 H 2.695725 2.448680 3.686323 3.041121 3.429778 12 C 2.491005 2.697825 2.708971 3.435072 2.478476 13 H 3.167246 3.594627 3.101393 4.051893 2.415191 14 H 2.432354 2.343012 2.443839 3.508288 3.246321 15 H 3.255390 3.246634 3.683578 4.115728 3.152204 16 N 1.515241 2.124867 2.134067 2.135105 1.529597 17 C 2.944459 3.937080 3.280379 2.590509 1.458244 18 N 3.684939 4.625001 4.059684 3.016365 2.616747 6 7 8 9 10 6 C 0.000000 7 H 2.714025 0.000000 8 H 3.425135 1.777613 0.000000 9 H 1.089237 3.101706 3.722968 0.000000 10 H 1.090726 2.455439 3.682128 1.788830 0.000000 11 H 1.089990 3.685162 4.233942 1.788058 1.788151 12 C 2.490209 2.656490 2.665625 3.434456 2.718681 13 H 3.260526 2.379449 2.302297 4.129095 3.270205 14 H 3.160434 3.634993 3.214420 4.035826 3.612579 15 H 2.432697 3.045690 3.562887 3.509721 2.370931 16 N 1.515032 2.132204 2.131975 2.135102 2.133866 17 C 2.935282 2.107133 2.106568 2.592985 3.248451 18 N 3.670906 3.172638 3.172334 3.010957 4.017673 11 12 13 14 15 11 H 0.000000 12 C 2.685645 0.000000 13 H 3.664001 1.089422 0.000000 14 H 3.075435 1.089044 1.780851 0.000000 15 H 2.415257 1.089105 1.781860 1.783398 0.000000 16 N 2.124402 1.529671 2.154746 2.146129 2.147259 17 C 3.936983 3.792509 3.866412 4.465553 4.388710 18 N 4.624485 4.890175 5.021223 5.511369 5.444054 16 17 18 16 N 0.000000 17 C 2.475457 0.000000 18 N 3.481144 1.158580 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): 4.4693155 1.7488562 1.7290905 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 315.3455168903 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= 1.12D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000141 -0.002020 0.001137 Rot= 1.000000 0.000283 0.000420 0.000526 Ang= 0.08 deg. B after Tr= -0.080600 0.150263 -0.116850 Rot= 0.999385 -0.017765 -0.023552 -0.018960 Ang= -4.02 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.387969432 A.U. after 11 cycles NFock= 11 Conv=0.40D-09 -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 0.000376091 -0.000442840 0.000192537 2 1 0.000019504 -0.000068462 0.000268566 3 1 0.000055697 0.000258487 0.000035480 4 1 -0.000151258 -0.000393197 0.000204044 5 6 -0.000429653 0.001363415 -0.000840321 6 6 -0.000347090 -0.000283319 0.000020306 7 1 -0.000072465 -0.000070966 0.000255812 8 1 -0.000187678 -0.000180786 0.000269194 9 1 -0.000029994 -0.000047645 0.000382658 10 1 -0.000158550 -0.000113527 -0.000153425 11 1 -0.000052442 -0.000142885 0.000092477 12 6 0.000083181 0.000219183 -0.000150752 13 1 -0.000397152 0.000130768 -0.000679403 14 1 0.000517220 0.000735527 0.000133571 15 1 0.000652048 -0.000477085 -0.000536835 16 7 0.000270607 -0.000073742 -0.000302720 17 6 0.000755945 0.000861716 -0.001308491 18 7 -0.000904008 -0.001274642 0.002117302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117302 RMS 0.000557021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628135 RMS 0.000454480 Search for a local minimum. Step number 15 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 3 4 5 6 8 7 10 9 12 11 14 13 15 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00371 0.00004 0.00222 0.00232 0.04162 Eigenvalues --- 0.04881 0.04921 0.05038 0.05492 0.05598 Eigenvalues --- 0.05793 0.05814 0.05828 0.05879 0.05904 Eigenvalues --- 0.05942 0.06489 0.13713 0.14250 0.14548 Eigenvalues --- 0.15265 0.15936 0.15975 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16086 0.17494 Eigenvalues --- 0.20233 0.26687 0.29544 0.30945 0.31106 Eigenvalues --- 0.31668 0.31852 0.31878 0.31903 0.31907 Eigenvalues --- 0.31922 0.31923 0.31927 0.31927 0.32412 Eigenvalues --- 0.33979 0.37031 1.35605 RFO step: Lambda=-4.06352734D-03 EMin=-3.71333813D-03 I= 1 Eig= -3.71D-03 Dot1= 7.11D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.11D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.03D-05. Quartic linear search produced a step of -0.12929. Iteration 1 RMS(Cart)= 0.07272522 RMS(Int)= 0.00467315 Iteration 2 RMS(Cart)= 0.00484155 RMS(Int)= 0.00001678 Iteration 3 RMS(Cart)= 0.00001959 RMS(Int)= 0.00000728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05954 -0.00014 -0.00019 0.00409 0.00390 2.06344 R2 2.06135 -0.00019 -0.00026 0.00337 0.00311 2.06446 R3 2.05828 0.00040 0.00008 0.00701 0.00709 2.06537 R4 2.86339 -0.00012 0.00031 -0.00213 -0.00183 2.86156 R5 2.06674 -0.00005 -0.00007 0.00374 0.00366 2.07040 R6 2.06656 -0.00012 -0.00011 0.00272 0.00261 2.06917 R7 2.89052 -0.00092 0.00056 0.00727 0.00783 2.89835 R8 2.75568 0.00091 0.00012 0.01695 0.01707 2.77275 R9 2.05836 0.00034 0.00004 0.00648 0.00652 2.06488 R10 2.06117 -0.00022 -0.00028 0.00274 0.00246 2.06363 R11 2.05978 -0.00009 -0.00017 0.00473 0.00456 2.06434 R12 2.86300 -0.00005 0.00039 -0.00165 -0.00126 2.86173 R13 2.05871 -0.00017 -0.00017 0.00405 0.00387 2.06258 R14 2.05800 -0.00048 -0.00037 0.00198 0.00162 2.05961 R15 2.05811 -0.00045 -0.00035 0.00228 0.00193 2.06004 R16 2.89066 0.00158 0.00066 -0.00131 -0.00064 2.89002 R17 2.18940 0.00263 0.00042 0.00083 0.00125 2.19065 A1 1.92289 0.00009 0.00012 -0.00395 -0.00384 1.91905 A2 1.92432 -0.00008 -0.00010 -0.00571 -0.00582 1.91850 A3 1.88836 0.00000 0.00027 0.00706 0.00731 1.89567 A4 1.92474 -0.00002 0.00016 -0.00325 -0.00309 1.92164 A5 1.89990 -0.00021 -0.00050 0.00222 0.00171 1.90161 A6 1.90297 0.00023 0.00005 0.00402 0.00406 1.90703 A7 1.89760 0.00008 -0.00042 0.00562 0.00518 1.90278 A8 1.87762 0.00015 0.00020 0.00216 0.00235 1.87996 A9 1.92871 -0.00012 -0.00076 -0.00283 -0.00360 1.92512 A10 1.87740 0.00021 0.00022 0.00411 0.00432 1.88172 A11 1.92802 -0.00010 -0.00091 -0.00138 -0.00228 1.92574 A12 1.95250 -0.00020 0.00166 -0.00708 -0.00541 1.94708 A13 1.92484 -0.00004 0.00014 -0.00392 -0.00379 1.92105 A14 1.92457 -0.00010 -0.00012 -0.00567 -0.00581 1.91877 A15 1.90317 0.00025 0.00011 0.00386 0.00395 1.90712 A16 1.92276 0.00007 0.00011 -0.00406 -0.00397 1.91879 A17 1.89997 -0.00019 -0.00049 0.00297 0.00247 1.90244 A18 1.88785 0.00001 0.00026 0.00725 0.00749 1.89534 A19 1.91404 -0.00062 -0.00014 -0.00545 -0.00559 1.90845 A20 1.91557 -0.00063 -0.00014 -0.00410 -0.00425 1.91132 A21 1.91230 0.00055 -0.00004 0.00213 0.00208 1.91438 A22 1.91852 -0.00059 -0.00039 -0.00383 -0.00424 1.91428 A23 1.90090 0.00065 0.00032 0.00470 0.00500 1.90590 A24 1.90238 0.00066 0.00040 0.00671 0.00710 1.90947 A25 1.91777 -0.00025 0.00006 -0.00038 -0.00032 1.91746 A26 1.90680 -0.00013 -0.00026 0.00168 0.00142 1.90822 A27 1.91614 0.00027 0.00002 -0.00012 -0.00010 1.91604 A28 1.91883 -0.00022 0.00021 -0.00032 -0.00011 1.91872 A29 1.88883 0.00012 0.00000 0.00032 0.00031 1.88914 A30 1.91543 0.00020 -0.00003 -0.00120 -0.00123 1.91420 A31 3.12842 -0.00028 0.00018 -0.01839 -0.01821 3.11021 A32 3.14965 0.00004 0.00011 0.00834 0.00845 3.15810 D1 -3.11945 -0.00034 0.00013 -0.08442 -0.08429 3.07944 D2 1.05724 0.00017 -0.00001 -0.08484 -0.08485 0.97240 D3 -1.04404 -0.00017 0.00017 -0.08433 -0.08416 -1.12821 D4 -1.02983 -0.00035 0.00013 -0.08379 -0.08365 -1.11349 D5 -3.13632 0.00015 0.00000 -0.08421 -0.08421 3.06265 D6 1.04558 -0.00018 0.00018 -0.08371 -0.08352 0.96205 D7 1.07062 -0.00037 0.00006 -0.08401 -0.08395 0.98667 D8 -1.03586 0.00014 -0.00007 -0.08443 -0.08451 -1.12037 D9 -3.13715 -0.00020 0.00011 -0.08392 -0.08382 3.06221 D10 3.10322 0.00035 -0.00006 -0.02495 -0.02500 3.07822 D11 -1.08075 -0.00010 -0.00021 -0.02331 -0.02351 -1.10427 D12 1.01111 0.00009 -0.00012 -0.02477 -0.02488 0.98623 D13 1.06172 0.00007 0.00021 -0.03476 -0.03455 1.02716 D14 -3.12226 -0.00039 0.00006 -0.03312 -0.03307 3.12786 D15 -1.03040 -0.00019 0.00015 -0.03458 -0.03444 -1.06483 D16 -1.05862 0.00017 0.00016 -0.03140 -0.03124 -1.08986 D17 1.04059 -0.00028 0.00001 -0.02977 -0.02975 1.01084 D18 3.13246 -0.00009 0.00010 -0.03123 -0.03112 3.10133 D19 1.01280 -0.00022 0.00006 0.05355 0.05361 1.06641 D20 -1.09304 0.00030 0.00002 0.05316 0.05318 -1.03986 D21 3.11453 0.00016 -0.00009 0.05370 0.05361 -3.11504 D22 3.11355 -0.00024 -0.00001 0.05287 0.05286 -3.11677 D23 1.00771 0.00029 -0.00005 0.05248 0.05243 1.06014 D24 -1.06791 0.00014 -0.00015 0.05302 0.05287 -1.01504 D25 -1.08043 -0.00025 -0.00001 0.05390 0.05389 -1.02654 D26 3.09692 0.00027 -0.00005 0.05351 0.05345 -3.13281 D27 1.02130 0.00013 -0.00016 0.05405 0.05389 1.07519 D28 -1.97418 0.00042 -0.00027 0.17178 0.17151 -1.80268 D29 0.11895 0.00035 -0.00019 0.17144 0.17125 0.29020 D30 2.21295 0.00028 0.00005 0.17053 0.17058 2.38353 D31 0.11945 0.00038 -0.00028 0.16927 0.16898 0.28843 D32 2.21258 0.00032 -0.00019 0.16893 0.16873 2.38131 D33 -1.97660 0.00024 0.00004 0.16802 0.16806 -1.80854 D34 2.21261 0.00045 -0.00032 0.17140 0.17108 2.38369 D35 -1.97744 0.00038 -0.00024 0.17106 0.17083 -1.80662 D36 0.11656 0.00031 0.00000 0.17015 0.17016 0.28671 Item Value Threshold Converged? Maximum Force 0.002628 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.308016 0.001800 NO RMS Displacement 0.072633 0.001200 NO Predicted change in Energy=-1.379693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.062177 0.079590 1.356098 2 1 0 -3.803455 0.846675 1.122891 3 1 0 -2.914003 -0.570914 0.491012 4 1 0 -3.392668 -0.508456 2.216044 5 6 0 -0.712308 -0.287701 2.108949 6 6 0 -1.971793 1.747492 2.816863 7 1 0 0.236566 0.233076 2.278609 8 1 0 -0.590446 -0.989634 1.277459 9 1 0 -2.324879 1.212215 3.701605 10 1 0 -1.029015 2.253052 3.036191 11 1 0 -2.720503 2.476813 2.499260 12 6 0 -1.220643 1.494451 0.458172 13 1 0 -0.407937 0.920387 0.009539 14 1 0 -2.026548 1.606685 -0.266949 15 1 0 -0.852593 2.477285 0.753044 16 7 0 -1.751253 0.759956 1.690171 17 6 0 -1.125324 -1.001526 3.322527 18 7 0 -1.487228 -1.545282 4.280232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091924 0.000000 3 H 1.092467 1.788842 0.000000 4 H 1.092946 1.788886 1.791300 0.000000 5 C 2.494709 3.437195 2.746888 2.691566 0.000000 6 C 2.470763 2.652546 3.416482 2.732978 2.495888 7 H 3.428745 4.246641 3.710524 3.704743 1.095607 8 H 2.694231 3.703964 2.488522 2.994148 1.094959 9 H 2.707001 2.994925 3.719479 2.511527 2.717846 10 H 3.417660 3.651867 4.243337 3.726315 2.723143 11 H 2.677730 2.392599 3.655016 3.073084 3.439146 12 C 2.489850 2.744519 2.671008 3.437942 2.481841 13 H 3.092758 3.574147 2.955700 3.977295 2.441238 14 H 2.457402 2.380476 2.470631 3.536292 3.310712 15 H 3.315853 3.391646 3.689118 4.184137 3.082744 16 N 1.514274 2.130930 2.135693 2.140013 1.533743 17 C 2.964297 3.927675 3.376726 2.570655 1.467277 18 N 3.697463 4.588591 4.164525 2.994424 2.626115 6 7 8 9 10 6 C 0.000000 7 H 2.731304 0.000000 8 H 3.430706 1.783611 0.000000 9 H 1.092685 3.089439 3.705790 0.000000 10 H 1.092029 2.501186 3.714902 1.790358 0.000000 11 H 1.092404 3.718508 4.248081 1.789235 1.788713 12 C 2.488308 2.651134 2.690550 3.437856 2.694138 13 H 3.318255 2.456920 2.299806 4.170274 3.364871 14 H 3.087510 3.672649 3.344915 3.999254 3.510498 15 H 2.458568 2.924053 3.516143 3.530162 2.300905 16 N 1.514365 2.138991 2.139829 2.139966 2.136056 17 C 2.920498 2.113943 2.113892 2.546229 3.268570 18 N 3.635741 3.184418 3.182705 2.939431 4.023051 11 12 13 14 15 11 H 0.000000 12 C 2.716736 0.000000 13 H 3.737531 1.091472 0.000000 14 H 2.981712 1.089900 1.779706 0.000000 15 H 2.557022 1.090125 1.781699 1.782275 0.000000 16 N 2.131119 1.529330 2.157489 2.150129 2.152909 17 C 3.914232 3.800463 3.896702 4.527616 4.333446 18 N 4.568378 4.890724 5.048090 5.559012 5.387473 16 17 18 16 N 0.000000 17 C 2.481772 0.000000 18 N 3.477391 1.159242 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): 4.4591256 1.7483462 1.7280356 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 314.9979836806 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= 1.14D-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= 0.026028 -0.016901 0.036960 Rot= 0.999980 0.005252 0.002919 -0.001951 Ang= 0.72 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.388665714 A.U. after 13 cycles NFock= 13 Conv=0.37D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001725993 -0.002822166 0.000221086 2 1 0.001680128 -0.000489501 0.000215537 3 1 0.000345543 0.000624727 0.001102405 4 1 0.000906540 0.001323539 -0.001197554 5 6 -0.001137590 -0.000120505 0.003304751 6 6 -0.001401858 0.001063209 0.002642208 7 1 -0.001275934 -0.000512295 -0.000401240 8 1 -0.000346296 0.000961422 0.000829622 9 1 0.000242824 0.000599607 -0.001911788 10 1 -0.000678279 -0.001118998 -0.000243777 11 1 0.001388708 -0.001221989 -0.000516341 12 6 0.001005150 0.000202192 -0.001234520 13 1 -0.001766191 -0.000255323 0.000049604 14 1 -0.000061512 0.000684116 0.001401973 15 1 0.000520189 -0.001335830 0.000392936 16 7 0.001241774 0.000191215 -0.000601086 17 6 0.000972568 0.003023033 -0.004992770 18 7 0.000090231 -0.000796453 0.000938953 ------------------------------------------------------------------- Cartesian Forces: Max 0.004992770 RMS 0.001390070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004734690 RMS 0.000919357 Search for a local minimum. Step number 16 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 10 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00218 0.00232 0.00996 0.04334 Eigenvalues --- 0.04883 0.05009 0.05129 0.05567 0.05727 Eigenvalues --- 0.05777 0.05783 0.05818 0.05846 0.05870 Eigenvalues --- 0.06082 0.06694 0.14256 0.14371 0.14584 Eigenvalues --- 0.15829 0.15949 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16085 0.17019 0.18010 Eigenvalues --- 0.23946 0.28420 0.29954 0.30944 0.31590 Eigenvalues --- 0.31809 0.31852 0.31885 0.31903 0.31922 Eigenvalues --- 0.31924 0.31927 0.31928 0.31989 0.33625 Eigenvalues --- 0.35276 1.29420 1.55843 Eigenvalue 1 is 1.68D-07 Eigenvector: D28 D29 D34 D35 D30 1 -0.29470 -0.29436 -0.29381 -0.29347 -0.29324 D36 D31 D32 D33 D1 1 -0.29235 -0.29035 -0.29001 -0.28889 0.13065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-2.14189558D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.01787 1.01787 Iteration 1 RMS(Cart)= 0.20152850 RMS(Int)= 1.03446700 Iteration 2 RMS(Cart)= 0.16380743 RMS(Int)= 0.93315731 Iteration 3 RMS(Cart)= 0.15495802 RMS(Int)= 0.84030803 Iteration 4 RMS(Cart)= 0.12366101 RMS(Int)= 0.75488667 Iteration 5 RMS(Cart)= 0.10394146 RMS(Int)= 0.67581942 Iteration 6 RMS(Cart)= 0.10268914 RMS(Int)= 0.60069302 Iteration 7 RMS(Cart)= 0.10272264 RMS(Int)= 0.53090848 Iteration 8 RMS(Cart)= 0.07252850 RMS(Int)= 0.46565614 Iteration 9 RMS(Cart)= 0.07088574 RMS(Int)= 0.40058062 Iteration 10 RMS(Cart)= 0.07088312 RMS(Int)= 0.33551337 Iteration 11 RMS(Cart)= 0.07088452 RMS(Int)= 0.27045119 Iteration 12 RMS(Cart)= 0.07088554 RMS(Int)= 0.20539887 Iteration 13 RMS(Cart)= 0.07088652 RMS(Int)= 0.14037017 Iteration 14 RMS(Cart)= 0.07088753 RMS(Int)= 0.07542622 Iteration 15 RMS(Cart)= 0.07088847 RMS(Int)= 0.01202891 Iteration 16 RMS(Cart)= 0.01267741 RMS(Int)= 0.00212336 Iteration 17 RMS(Cart)= 0.00021832 RMS(Int)= 0.00211253 Iteration 18 RMS(Cart)= 0.00000013 RMS(Int)= 0.00211253 Iteration 1 RMS(Cart)= 0.19955229 RMS(Int)= 0.97520509 Iteration 2 RMS(Cart)= 0.16433029 RMS(Int)= 0.87709925 Iteration 3 RMS(Cart)= 0.13830339 RMS(Int)= 0.78820777 Iteration 4 RMS(Cart)= 0.11607868 RMS(Int)= 0.70694419 Iteration 5 RMS(Cart)= 0.10076632 RMS(Int)= 0.63089922 Iteration 6 RMS(Cart)= 0.10067962 RMS(Int)= 0.55973724 Iteration 7 RMS(Cart)= 0.07673787 RMS(Int)= 0.49400828 Iteration 8 RMS(Cart)= 0.07096066 RMS(Int)= 0.42894558 Iteration 9 RMS(Cart)= 0.07095895 RMS(Int)= 0.36387651 Iteration 10 RMS(Cart)= 0.07095807 RMS(Int)= 0.29881111 Iteration 11 RMS(Cart)= 0.07095714 RMS(Int)= 0.23375263 Iteration 12 RMS(Cart)= 0.07095645 RMS(Int)= 0.16870909 Iteration 13 RMS(Cart)= 0.07095580 RMS(Int)= 0.10370859 Iteration 14 RMS(Cart)= 0.07095514 RMS(Int)= 0.03896723 Iteration 15 RMS(Cart)= 0.04216135 RMS(Int)= 0.00277812 Iteration 16 RMS(Cart)= 0.00227848 RMS(Int)= 0.00170120 Iteration 17 RMS(Cart)= 0.00000684 RMS(Int)= 0.00170119 Iteration 18 RMS(Cart)= 0.00000002 RMS(Int)= 0.00170119 ITry= 2 IFail=0 DXMaxC= 3.43D+00 DCOld= 3.88D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.19462421 RMS(Int)= 0.84836807 Iteration 2 RMS(Cart)= 0.16341937 RMS(Int)= 0.75211343 Iteration 3 RMS(Cart)= 0.12796135 RMS(Int)= 0.66586346 Iteration 4 RMS(Cart)= 0.10387520 RMS(Int)= 0.58745560 Iteration 5 RMS(Cart)= 0.10063017 RMS(Int)= 0.51419501 Iteration 6 RMS(Cart)= 0.08478082 RMS(Int)= 0.44735721 Iteration 7 RMS(Cart)= 0.07106136 RMS(Int)= 0.38229436 Iteration 8 RMS(Cart)= 0.07102032 RMS(Int)= 0.31722740 Iteration 9 RMS(Cart)= 0.07102009 RMS(Int)= 0.25216591 Iteration 10 RMS(Cart)= 0.07101923 RMS(Int)= 0.18711577 Iteration 11 RMS(Cart)= 0.07101863 RMS(Int)= 0.12209518 Iteration 12 RMS(Cart)= 0.07101814 RMS(Int)= 0.05720496 Iteration 13 RMS(Cart)= 0.06209030 RMS(Int)= 0.00490692 Iteration 14 RMS(Cart)= 0.00490594 RMS(Int)= 0.00133181 Iteration 15 RMS(Cart)= 0.00002639 RMS(Int)= 0.00133164 Iteration 16 RMS(Cart)= 0.00000007 RMS(Int)= 0.00133164 ITry= 3 IFail=0 DXMaxC= 3.02D+00 DCOld= 3.43D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.18986720 RMS(Int)= 0.72174939 Iteration 2 RMS(Cart)= 0.16102914 RMS(Int)= 0.62793458 Iteration 3 RMS(Cart)= 0.11959251 RMS(Int)= 0.54502736 Iteration 4 RMS(Cart)= 0.10075106 RMS(Int)= 0.46939642 Iteration 5 RMS(Cart)= 0.09533113 RMS(Int)= 0.40071061 Iteration 6 RMS(Cart)= 0.07124342 RMS(Int)= 0.33563119 Iteration 7 RMS(Cart)= 0.07107928 RMS(Int)= 0.27056752 Iteration 8 RMS(Cart)= 0.07108025 RMS(Int)= 0.20551265 Iteration 9 RMS(Cart)= 0.07107955 RMS(Int)= 0.14047906 Iteration 10 RMS(Cart)= 0.07107908 RMS(Int)= 0.07552177 Iteration 11 RMS(Cart)= 0.07107875 RMS(Int)= 0.01195686 Iteration 12 RMS(Cart)= 0.01278016 RMS(Int)= 0.00102760 Iteration 13 RMS(Cart)= 0.00021958 RMS(Int)= 0.00100480 Iteration 14 RMS(Cart)= 0.00000008 RMS(Int)= 0.00100480 ITry= 4 IFail=0 DXMaxC= 2.83D+00 DCOld= 3.02D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06344 -0.00153 -0.00397 0.07265 0.04689 2.11033 R2 2.06446 -0.00120 -0.00317 0.05933 0.03836 2.10283 R3 2.06537 -0.00193 -0.00722 0.13307 0.08593 2.15130 R4 2.86156 -0.00051 0.00186 -0.03547 -0.02297 2.83859 R5 2.07040 -0.00141 -0.00373 0.06966 0.04504 2.11544 R6 2.06917 -0.00129 -0.00266 0.04920 0.03178 2.10095 R7 2.89835 -0.00298 -0.00797 0.12627 0.08042 2.97877 R8 2.77275 -0.00473 -0.01737 0.31627 0.20402 2.97677 R9 2.06488 -0.00192 -0.00663 0.12250 0.07912 2.14399 R10 2.06363 -0.00115 -0.00250 0.04644 0.03000 2.09364 R11 2.06434 -0.00162 -0.00464 0.08589 0.05548 2.11982 R12 2.86173 -0.00040 0.00128 -0.02599 -0.01691 2.84482 R13 2.06258 -0.00120 -0.00394 0.07241 0.04674 2.10933 R14 2.05961 -0.00082 -0.00165 0.03048 0.01969 2.07930 R15 2.06004 -0.00092 -0.00196 0.03647 0.02357 2.08360 R16 2.89002 -0.00093 0.00066 -0.01978 -0.01319 2.87682 R17 2.19065 0.00112 -0.00127 0.02122 0.01358 2.20423 A1 1.91905 0.00067 0.00391 -0.07179 -0.04768 1.87137 A2 1.91850 0.00072 0.00593 -0.10613 -0.07040 1.84810 A3 1.89567 -0.00104 -0.00744 0.13553 0.08561 1.98128 A4 1.92164 0.00047 0.00315 -0.05904 -0.03852 1.88312 A5 1.90161 -0.00039 -0.00174 0.03295 0.02040 1.92201 A6 1.90703 -0.00047 -0.00414 0.07341 0.04593 1.95296 A7 1.90278 0.00020 -0.00527 0.10274 0.06301 1.96579 A8 1.87996 -0.00029 -0.00239 0.04216 0.02467 1.90463 A9 1.92512 0.00008 0.00366 -0.05640 -0.03688 1.88824 A10 1.88172 -0.00054 -0.00439 0.08090 0.05063 1.93234 A11 1.92574 -0.00009 0.00232 -0.02880 -0.01709 1.90864 A12 1.94708 0.00062 0.00551 -0.13108 -0.08636 1.86072 A13 1.92105 0.00046 0.00386 -0.07235 -0.04718 1.87388 A14 1.91877 0.00073 0.00591 -0.10530 -0.06981 1.84896 A15 1.90712 -0.00037 -0.00402 0.07055 0.04402 1.95115 A16 1.91879 0.00071 0.00404 -0.07434 -0.04988 1.86892 A17 1.90244 -0.00038 -0.00251 0.04800 0.02982 1.93226 A18 1.89534 -0.00119 -0.00762 0.13860 0.08729 1.98263 A19 1.90845 0.00049 0.00569 -0.10767 -0.06973 1.83871 A20 1.91132 0.00052 0.00433 -0.07911 -0.05235 1.85897 A21 1.91438 -0.00031 -0.00212 0.04043 0.02541 1.93979 A22 1.91428 0.00052 0.00432 -0.07739 -0.05316 1.86112 A23 1.90590 -0.00070 -0.00509 0.09107 0.05669 1.96259 A24 1.90947 -0.00051 -0.00722 0.13296 0.08325 1.99273 A25 1.91746 -0.00022 0.00032 -0.01449 -0.00981 1.90764 A26 1.90822 -0.00001 -0.00145 0.01877 0.01167 1.91989 A27 1.91604 0.00015 0.00010 0.00779 0.00559 1.92163 A28 1.91872 0.00003 0.00012 -0.01161 -0.00798 1.91074 A29 1.88914 -0.00014 -0.00032 0.01396 0.00944 1.89858 A30 1.91420 0.00018 0.00125 -0.01464 -0.00901 1.90518 A31 3.11021 0.00099 0.01854 -0.36624 -0.23783 2.87238 A32 3.15810 -0.00054 -0.00860 0.16955 0.11009 3.26818 D1 3.07944 0.00019 0.08580 -1.52616 -0.98234 2.09711 D2 0.97240 0.00029 0.08636 -1.51462 -0.97366 -0.00126 D3 -1.12821 -0.00002 0.08566 -1.51312 -0.97338 -2.10159 D4 -1.11349 0.00016 0.08515 -1.51391 -0.97433 -2.08782 D5 3.06265 0.00026 0.08571 -1.50238 -0.96566 2.09700 D6 0.96205 -0.00005 0.08502 -1.50088 -0.96538 -0.00333 D7 0.98667 0.00022 0.08545 -1.52167 -0.98015 0.00652 D8 -1.12037 0.00032 0.08602 -1.51014 -0.97147 -2.09184 D9 3.06221 0.00001 0.08532 -1.50864 -0.97120 2.09102 D10 3.07822 -0.00010 0.02545 -0.46952 -0.30260 2.77563 D11 -1.10427 -0.00022 0.02393 -0.46280 -0.29933 -1.40359 D12 0.98623 -0.00007 0.02533 -0.47893 -0.30928 0.67695 D13 1.02716 0.00011 0.03517 -0.65525 -0.42470 0.60246 D14 3.12786 -0.00002 0.03366 -0.64852 -0.42143 2.70643 D15 -1.06483 0.00013 0.03505 -0.66466 -0.43138 -1.49621 D16 -1.08986 0.00019 0.03180 -0.59199 -0.38212 -1.47198 D17 1.01084 0.00006 0.03029 -0.58526 -0.37885 0.63199 D18 3.10133 0.00021 0.03168 -0.60140 -0.38880 2.71253 D19 1.06641 -0.00053 -0.05457 0.89114 0.56963 1.63604 D20 -1.03986 -0.00028 -0.05413 0.90442 0.57942 -0.46045 D21 -3.11504 -0.00024 -0.05457 0.90333 0.57814 -2.53691 D22 -3.11677 -0.00042 -0.05381 0.87461 0.55803 -2.55874 D23 1.06014 -0.00017 -0.05337 0.88789 0.56782 1.62795 D24 -1.01504 -0.00013 -0.05381 0.88680 0.56654 -0.44850 D25 -1.02654 -0.00049 -0.05485 0.89448 0.57125 -0.45529 D26 -3.13281 -0.00024 -0.05441 0.90775 0.58103 -2.55179 D27 1.07519 -0.00020 -0.05485 0.90667 0.57975 1.65494 D28 -1.80268 0.00096 -0.17457 3.45860 2.24673 0.44405 D29 0.29020 0.00070 -0.17431 3.45403 2.24385 2.53405 D30 2.38353 0.00076 -0.17363 3.43977 2.23453 -1.66512 D31 0.28843 0.00094 -0.17200 3.40716 2.21216 2.50059 D32 2.38131 0.00068 -0.17174 3.40258 2.20928 -1.69260 D33 -1.80854 0.00074 -0.17106 3.38832 2.19996 0.39142 D34 2.38369 0.00083 -0.17414 3.44864 2.24037 -1.65913 D35 -1.80662 0.00057 -0.17388 3.44406 2.23749 0.43087 D36 0.28671 0.00063 -0.17320 3.42980 2.22817 2.51488 Item Value Threshold Converged? Maximum Force 0.004735 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 2.833120 0.001800 NO RMS Displacement 0.803477 0.001200 NO Predicted change in Energy=-9.137493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910839 -0.088725 1.147339 2 1 0 -3.872469 0.174667 1.650324 3 1 0 -3.053341 0.077598 0.056337 4 1 0 -2.767058 -1.205499 1.315092 5 6 0 -0.656826 -0.272563 2.239064 6 6 0 -2.183229 1.672362 2.708987 7 1 0 0.337587 0.241378 2.251414 8 1 0 -0.637315 -1.228528 1.671794 9 1 0 -2.059579 1.236788 3.749272 10 1 0 -1.586540 2.604956 2.667915 11 1 0 -3.262180 1.967560 2.624900 12 6 0 -1.111782 1.486845 0.494107 13 1 0 -1.857728 1.683320 -0.312666 14 1 0 -0.752051 2.478801 0.806072 15 1 0 -0.258872 0.978063 0.015148 16 7 0 -1.737520 0.707767 1.642602 17 6 0 -1.081272 -0.558088 3.728928 18 7 0 -1.705194 -0.752535 4.695089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116737 0.000000 3 H 1.112769 1.794766 0.000000 4 H 1.138419 1.799770 1.820099 0.000000 5 C 2.511221 3.299544 3.260397 2.485392 0.000000 6 C 2.463653 2.493470 3.215108 3.250521 2.516638 7 H 3.446770 4.253273 4.042719 3.550912 1.119440 8 H 2.596751 3.526420 3.186353 2.159531 1.111776 9 H 3.041658 2.969891 3.996129 3.520018 2.554718 10 H 3.364793 3.488161 3.919105 4.212282 3.054242 11 H 2.556351 2.129957 3.195791 3.468291 3.457584 12 C 2.479060 3.268033 2.438702 3.265375 2.519399 13 H 2.526025 3.191950 2.035681 3.438278 3.432050 14 H 3.371797 3.969736 3.409371 4.230062 3.103633 15 H 3.074544 4.046891 2.936254 3.570545 2.582292 16 N 1.502119 2.200514 2.155164 2.197225 1.576297 17 C 3.198784 3.556446 4.216761 3.014569 1.575238 18 N 3.805359 3.850634 4.901494 3.571710 2.713210 6 7 8 9 10 6 C 0.000000 7 H 2.934553 0.000000 8 H 3.446851 1.856615 0.000000 9 H 1.134551 2.996803 3.523710 0.000000 10 H 1.107906 3.076075 4.072945 1.806926 0.000000 11 H 1.121761 4.009678 4.244208 1.801247 1.793291 12 C 2.467409 2.596148 2.997551 3.399551 2.490182 13 H 3.039154 3.670573 3.729121 4.091390 3.131584 14 H 2.513901 2.877913 3.808796 3.451760 2.044198 15 H 3.382598 2.428858 2.785092 4.153693 3.383290 16 N 1.505416 2.212293 2.227227 2.195824 2.161802 17 C 2.688772 2.198944 2.208708 2.044279 3.374298 18 N 3.170685 3.336520 3.241489 2.231045 3.923806 11 12 13 14 15 11 H 0.000000 12 C 3.065220 0.000000 13 H 3.268420 1.116208 0.000000 14 H 3.141695 1.100320 1.762636 0.000000 15 H 4.099971 1.102595 1.777973 1.766636 0.000000 16 N 2.208297 1.522350 2.188430 2.192599 2.215415 17 C 3.514845 3.827107 4.686286 4.227785 4.102226 18 N 3.756169 4.797417 5.570841 5.145334 5.195061 16 17 18 16 N 0.000000 17 C 2.527015 0.000000 18 N 3.383963 1.166428 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): 4.3489239 1.7756025 1.7498057 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 312.7430403163 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= 1.96D-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= 0.446719 -0.074235 0.569235 Rot= 0.995192 0.071137 0.051685 -0.043132 Ang= 11.24 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.346968810 A.U. after 16 cycles NFock= 16 Conv=0.38D-09 -V/T= 2.0116 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 -0.029602099 -0.038558485 -0.012370975 2 1 0.018930352 0.000558954 -0.003794926 3 1 0.003809764 -0.003059452 0.015239045 4 1 -0.000452868 0.028246192 -0.003411589 5 6 -0.001388854 0.002985723 0.048211721 6 6 -0.013413745 0.029403020 0.037376379 7 1 -0.016198451 -0.007927680 -0.003618350 8 1 0.000635833 0.015109748 0.004191674 9 1 -0.005324798 0.010674769 -0.029764819 10 1 -0.003690557 -0.012159583 -0.001148918 11 1 0.019219939 -0.008374736 -0.007594587 12 6 0.003241208 0.016424245 -0.028271207 13 1 0.006699798 -0.005325778 0.015593153 14 1 -0.001581906 -0.009546914 0.006085072 15 1 -0.008032988 -0.005784675 0.007978748 16 7 0.013304924 -0.003219045 0.004214138 17 6 -0.001172431 -0.007536880 -0.044034304 18 7 0.015016879 -0.001909425 -0.004880254 ------------------------------------------------------------------- Cartesian Forces: Max 0.048211721 RMS 0.016748716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048172673 RMS 0.011866792 Search for a local minimum. Step number 17 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 15 17 16 DE= 4.17D-02 DEPred=-9.14D-03 R=-4.56D+00 Trust test=-4.56D+00 RLast= 7.59D+00 DXMaxT set to 2.52D-01 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95684. Iteration 1 RMS(Cart)= 0.18105092 RMS(Int)= 0.68546635 Iteration 2 RMS(Cart)= 0.15426490 RMS(Int)= 0.59313655 Iteration 3 RMS(Cart)= 0.11452492 RMS(Int)= 0.51154143 Iteration 4 RMS(Cart)= 0.10052708 RMS(Int)= 0.43701884 Iteration 5 RMS(Cart)= 0.08501496 RMS(Int)= 0.36982939 Iteration 6 RMS(Cart)= 0.07144728 RMS(Int)= 0.30477230 Iteration 7 RMS(Cart)= 0.07142116 RMS(Int)= 0.23971197 Iteration 8 RMS(Cart)= 0.07142239 RMS(Int)= 0.17466409 Iteration 9 RMS(Cart)= 0.07142210 RMS(Int)= 0.10965182 Iteration 10 RMS(Cart)= 0.07142192 RMS(Int)= 0.04483029 Iteration 11 RMS(Cart)= 0.04890485 RMS(Int)= 0.00293012 Iteration 12 RMS(Cart)= 0.00301711 RMS(Int)= 0.00004204 Iteration 13 RMS(Cart)= 0.00000783 RMS(Int)= 0.00004160 Iteration 14 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11033 -0.01788 -0.04487 0.00000 -0.04487 2.06546 R2 2.10283 -0.01589 -0.03671 0.00000 -0.03671 2.06612 R3 2.15130 -0.02792 -0.08222 0.00000 -0.08222 2.06908 R4 2.83859 0.01394 0.02198 0.00000 0.02198 2.86057 R5 2.11544 -0.01807 -0.04309 0.00000 -0.04309 2.07234 R6 2.10095 -0.01512 -0.03041 0.00000 -0.03041 2.07054 R7 2.97877 -0.00299 -0.07695 0.00000 -0.07695 2.90182 R8 2.97677 -0.04817 -0.19521 0.00000 -0.19521 2.78156 R9 2.14399 -0.03197 -0.07570 0.00000 -0.07570 2.06829 R10 2.09364 -0.01218 -0.02871 0.00000 -0.02871 2.06493 R11 2.11982 -0.02012 -0.05308 0.00000 -0.05308 2.06674 R12 2.84482 0.01267 0.01618 0.00000 0.01618 2.86101 R13 2.10933 -0.01668 -0.04473 0.00000 -0.04473 2.06460 R14 2.07930 -0.00740 -0.01884 0.00000 -0.01884 2.06046 R15 2.08360 -0.00701 -0.02255 0.00000 -0.02255 2.06105 R16 2.87682 -0.00308 0.01262 0.00000 0.01262 2.88945 R17 2.20423 -0.01176 -0.01299 0.00000 -0.01299 2.19124 A1 1.87137 0.00482 0.04563 0.00000 0.04568 1.91705 A2 1.84810 0.00608 0.06736 0.00000 0.06745 1.91555 A3 1.98128 -0.00954 -0.08192 0.00000 -0.08184 1.89944 A4 1.88312 0.00126 0.03686 0.00000 0.03687 1.92000 A5 1.92201 0.00133 -0.01951 0.00000 -0.01948 1.90253 A6 1.95296 -0.00309 -0.04394 0.00000 -0.04389 1.90906 A7 1.96579 0.00078 -0.06029 0.00000 -0.06014 1.90566 A8 1.90463 -0.00612 -0.02360 0.00000 -0.02351 1.88112 A9 1.88824 -0.00673 0.03529 0.00000 0.03534 1.92357 A10 1.93234 -0.01204 -0.04844 0.00000 -0.04839 1.88396 A11 1.90864 -0.01731 0.01635 0.00000 0.01633 1.92497 A12 1.86072 0.04400 0.08263 0.00000 0.08264 1.94337 A13 1.87388 0.00204 0.04514 0.00000 0.04516 1.91904 A14 1.84896 0.00553 0.06680 0.00000 0.06688 1.91584 A15 1.95115 0.00233 -0.04212 0.00000 -0.04207 1.90908 A16 1.86892 0.00653 0.04772 0.00000 0.04780 1.91672 A17 1.93226 -0.00240 -0.02853 0.00000 -0.02848 1.90378 A18 1.98263 -0.01286 -0.08352 0.00000 -0.08344 1.89919 A19 1.83871 0.00766 0.06672 0.00000 0.06673 1.90545 A20 1.85897 0.00810 0.05009 0.00000 0.05015 1.90912 A21 1.93979 -0.00423 -0.02431 0.00000 -0.02428 1.91551 A22 1.86112 0.00955 0.05087 0.00000 0.05101 1.91213 A23 1.96259 -0.00686 -0.05424 0.00000 -0.05417 1.90842 A24 1.99273 -0.01162 -0.07966 0.00000 -0.07956 1.91317 A25 1.90764 -0.00530 0.00939 0.00000 0.00939 1.91703 A26 1.91989 -0.00272 -0.01116 0.00000 -0.01116 1.90873 A27 1.92163 0.00725 -0.00535 0.00000 -0.00535 1.91628 A28 1.91074 0.01526 0.00763 0.00000 0.00763 1.91837 A29 1.89858 -0.00874 -0.00903 0.00000 -0.00903 1.88955 A30 1.90518 -0.00570 0.00862 0.00000 0.00862 1.91381 A31 2.87238 0.01853 0.22756 0.00000 0.22756 3.09995 A32 3.26818 -0.01383 -0.10533 0.00000 -0.10533 3.16285 D1 2.09711 0.00730 0.93994 0.00000 0.93993 3.03704 D2 -0.00126 -0.00648 0.93164 0.00000 0.93163 0.93037 D3 -2.10159 -0.00229 0.93137 0.00000 0.93137 -1.17022 D4 -2.08782 0.00797 0.93228 0.00000 0.93227 -1.15555 D5 2.09700 -0.00581 0.92398 0.00000 0.92397 3.02097 D6 -0.00333 -0.00161 0.92372 0.00000 0.92371 0.92038 D7 0.00652 0.00843 0.93785 0.00000 0.93787 0.94439 D8 -2.09184 -0.00534 0.92955 0.00000 0.92957 -1.16228 D9 2.09102 -0.00115 0.92928 0.00000 0.92930 3.02032 D10 2.77563 -0.00491 0.28954 0.00000 0.28951 3.06513 D11 -1.40359 -0.00212 0.28641 0.00000 0.28638 -1.11722 D12 0.67695 -0.00528 0.29593 0.00000 0.29590 0.97285 D13 0.60246 0.00656 0.40637 0.00000 0.40642 1.00888 D14 2.70643 0.00934 0.40324 0.00000 0.40329 3.10972 D15 -1.49621 0.00619 0.41276 0.00000 0.41281 -1.08340 D16 -1.47198 0.00774 0.36563 0.00000 0.36561 -1.10637 D17 0.63199 0.01052 0.36250 0.00000 0.36248 0.99447 D18 2.71253 0.00737 0.37202 0.00000 0.37200 3.08453 D19 1.63604 -0.00319 -0.54505 0.00000 -0.54507 1.09098 D20 -0.46045 -0.00453 -0.55441 0.00000 -0.55443 -1.01488 D21 -2.53691 0.00045 -0.55319 0.00000 -0.55320 -3.09011 D22 -2.55874 -0.00069 -0.53395 0.00000 -0.53393 -3.09267 D23 1.62795 -0.00203 -0.54331 0.00000 -0.54330 1.08466 D24 -0.44850 0.00295 -0.54209 0.00000 -0.54207 -0.99057 D25 -0.45529 -0.00295 -0.54659 0.00000 -0.54659 -1.00188 D26 -2.55179 -0.00428 -0.55595 0.00000 -0.55595 -3.10774 D27 1.65494 0.00070 -0.55473 0.00000 -0.55473 1.10022 D28 0.44405 0.00206 -2.14977 0.00000 -2.14978 -1.70573 D29 2.53405 -0.00544 -2.14701 0.00000 -2.14702 0.38703 D30 -1.66512 0.00451 -2.13809 0.00000 -2.13811 2.47996 D31 2.50059 0.00441 -2.11669 0.00000 -2.11665 0.38394 D32 -1.69260 -0.00310 -2.11393 0.00000 -2.11390 2.47669 D33 0.39142 0.00686 -2.10502 0.00000 -2.10498 -1.71356 D34 -1.65913 0.00293 -2.14368 0.00000 -2.14370 2.48036 D35 0.43087 -0.00458 -2.14092 0.00000 -2.14095 -1.71008 D36 2.51488 0.00538 -2.13201 0.00000 -2.13203 0.38285 Item Value Threshold Converged? Maximum Force 0.048173 0.000450 NO RMS Force 0.011867 0.000300 NO Maximum Displacement 2.740673 0.001800 NO RMS Displacement 0.778436 0.001200 NO Predicted change in Energy=-2.941425D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.063509 0.081804 1.354898 2 1 0 -3.816607 0.849822 1.160914 3 1 0 -2.928924 -0.539048 0.465049 4 1 0 -3.377155 -0.538733 2.200702 5 6 0 -0.714937 -0.294254 2.109814 6 6 0 -1.966912 1.748795 2.811536 7 1 0 0.240784 0.220387 2.265869 8 1 0 -0.607864 -1.011258 1.288251 9 1 0 -2.298569 1.214916 3.707577 10 1 0 -1.027978 2.269782 3.014017 11 1 0 -2.731614 2.468208 2.505281 12 6 0 -1.216935 1.487561 0.454317 13 1 0 -0.474322 0.865106 -0.050380 14 1 0 -2.040801 1.688846 -0.230949 15 1 0 -0.755419 2.428364 0.756706 16 7 0 -1.750608 0.757902 1.687492 17 6 0 -1.126575 -0.987007 3.341578 18 7 0 -1.498263 -1.507027 4.309044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092995 0.000000 3 H 1.093343 1.789181 0.000000 4 H 1.094908 1.789514 1.792596 0.000000 5 C 2.495418 3.439430 2.768920 2.674965 0.000000 6 C 2.470461 2.637058 3.415508 2.755846 2.496779 7 H 3.430368 4.252003 3.723807 3.697295 1.096636 8 H 2.688757 3.711584 2.507581 2.953780 1.095685 9 H 2.721062 2.987177 3.740017 2.551334 2.708936 10 H 3.418086 3.636857 4.242683 3.750716 2.736760 11 H 2.669918 2.367215 3.639377 3.090499 3.443048 12 C 2.489384 2.768444 2.652954 3.438354 2.483453 13 H 3.048321 3.555044 2.874437 3.932503 2.463423 14 H 2.478594 2.407225 2.497336 3.558213 3.342122 15 H 3.345363 3.467859 3.689813 4.214533 3.040590 16 N 1.513749 2.134030 2.136557 2.142499 1.535579 17 C 2.973377 3.919886 3.423967 2.562745 1.471936 18 N 3.701534 4.565104 4.214269 2.985454 2.630785 6 7 8 9 10 6 C 0.000000 7 H 2.740018 0.000000 8 H 3.432972 1.786867 0.000000 9 H 1.094492 3.084789 3.696955 0.000000 10 H 1.092714 2.523787 3.730950 1.791137 0.000000 11 H 1.093671 3.734322 4.254193 1.789912 1.789011 12 C 2.487406 2.648092 2.703795 3.439182 2.683214 13 H 3.346535 2.508396 2.308790 4.191956 3.416164 14 H 3.043973 3.687290 3.413479 3.975305 3.448638 15 H 2.480293 2.853972 3.483578 3.544208 2.279229 16 N 1.513979 2.142214 2.143638 2.142398 2.137205 17 C 2.910623 2.117693 2.117971 2.521110 3.274706 18 N 3.614214 3.191051 3.188069 2.900212 4.020268 11 12 13 14 15 11 H 0.000000 12 C 2.731735 0.000000 13 H 3.767852 1.092540 0.000000 14 H 2.927727 1.090349 1.779048 0.000000 15 H 2.639024 1.090663 1.781623 1.781729 0.000000 16 N 2.134549 1.529029 2.158842 2.152042 2.155738 17 C 3.900520 3.803674 3.919330 4.556200 4.299312 18 N 4.536211 4.889338 5.067549 5.578485 5.353338 16 17 18 16 N 0.000000 17 C 2.483974 0.000000 18 N 3.473631 1.159552 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): 4.4544602 1.7493873 1.7287577 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 314.8661239618 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= 1.15D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.015669 -0.044377 0.003969 Rot= 0.999986 0.004074 -0.001271 0.003079 Ang= 0.60 deg. B after Tr= -0.487297 0.152177 -0.487433 Rot= 0.995517 -0.066488 -0.050812 0.044075 Ang= -10.85 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.389043933 A.U. after 13 cycles NFock= 13 Conv=0.39D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002876918 -0.003988242 0.000020394 2 1 0.002503034 -0.000724947 0.000134920 3 1 0.000507854 0.000785211 0.001654836 4 1 0.001383508 0.002299080 -0.001892918 5 6 -0.001360477 -0.000705359 0.005340882 6 6 -0.001835601 0.001966989 0.003979600 7 1 -0.001903994 -0.000791969 -0.000706685 8 1 -0.000367244 0.001548125 0.001109038 9 1 0.000359925 0.000967097 -0.003120006 10 1 -0.000956390 -0.001585246 -0.000294484 11 1 0.002125337 -0.001792957 -0.000780674 12 6 0.001357563 -0.000091476 -0.001693109 13 1 -0.002371369 -0.000391482 0.000636576 14 1 -0.000360614 0.000531754 0.002066144 15 1 0.000315558 -0.001766510 0.000909099 16 7 0.001781953 0.000482845 -0.000797796 17 6 0.001073851 0.003883434 -0.006975982 18 7 0.000624025 -0.000626347 0.000410165 ------------------------------------------------------------------- Cartesian Forces: Max 0.006975982 RMS 0.002018558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007501217 RMS 0.001404775 Search for a local minimum. Step number 18 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 18 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00166 0.00224 0.00240 0.01958 Eigenvalues --- 0.04471 0.04911 0.05027 0.05159 0.05601 Eigenvalues --- 0.05734 0.05758 0.05761 0.05798 0.05817 Eigenvalues --- 0.05846 0.06652 0.11481 0.14262 0.14535 Eigenvalues --- 0.15219 0.15869 0.15984 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16353 0.18054 Eigenvalues --- 0.19281 0.26625 0.28573 0.30787 0.30959 Eigenvalues --- 0.31794 0.31851 0.31860 0.31896 0.31904 Eigenvalues --- 0.31924 0.31926 0.31927 0.31940 0.31992 Eigenvalues --- 0.35097 1.30111 1.86628 RFO step: Lambda=-5.87017566D-04 EMin= 2.32245382D-05 Quartic linear search produced a step of 1.78070. Iteration 1 RMS(Cart)= 0.11535415 RMS(Int)= 0.00792215 Iteration 2 RMS(Cart)= 0.00973149 RMS(Int)= 0.00051134 Iteration 3 RMS(Cart)= 0.00007265 RMS(Int)= 0.00050766 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06546 -0.00226 0.00360 0.00637 0.00997 2.07543 R2 2.06612 -0.00173 0.00295 0.00853 0.01148 2.07760 R3 2.06908 -0.00316 0.00660 0.00628 0.01288 2.08196 R4 2.86057 -0.00057 -0.00177 -0.00620 -0.00796 2.85261 R5 2.07234 -0.00213 0.00346 0.00627 0.00973 2.08207 R6 2.07054 -0.00188 0.00244 0.00694 0.00938 2.07993 R7 2.90182 -0.00380 0.00618 -0.05035 -0.04417 2.85766 R8 2.78156 -0.00750 0.01568 0.00211 0.01779 2.79934 R9 2.06829 -0.00314 0.00608 0.00713 0.01321 2.08151 R10 2.06493 -0.00163 0.00231 0.00859 0.01090 2.07583 R11 2.06674 -0.00245 0.00426 0.00601 0.01027 2.07701 R12 2.86101 -0.00041 -0.00130 -0.00807 -0.00937 2.85164 R13 2.06460 -0.00168 0.00359 0.00465 0.00825 2.07285 R14 2.06046 -0.00093 0.00151 0.00844 0.00995 2.07041 R15 2.06105 -0.00114 0.00181 0.00761 0.00942 2.07047 R16 2.88945 -0.00274 -0.00101 0.00031 -0.00071 2.88874 R17 2.19124 0.00042 0.00104 -0.00749 -0.00645 2.18479 A1 1.91705 0.00094 -0.00356 0.00224 -0.00132 1.91574 A2 1.91555 0.00108 -0.00526 0.00801 0.00275 1.91830 A3 1.89944 -0.00151 0.00671 -0.01197 -0.00526 1.89418 A4 1.92000 0.00071 -0.00293 -0.00147 -0.00440 1.91559 A5 1.90253 -0.00048 0.00163 0.00490 0.00653 1.90906 A6 1.90906 -0.00079 0.00362 -0.00188 0.00173 1.91079 A7 1.90566 0.00022 0.00512 0.01805 0.02310 1.92875 A8 1.88112 -0.00049 0.00207 -0.00550 -0.00403 1.87709 A9 1.92357 0.00007 -0.00275 0.03546 0.03141 1.95498 A10 1.88396 -0.00095 0.00399 -0.00439 -0.00081 1.88315 A11 1.92497 -0.00024 -0.00136 0.04318 0.04096 1.96594 A12 1.94337 0.00135 -0.00662 -0.08722 -0.09482 1.84854 A13 1.91904 0.00069 -0.00359 -0.00123 -0.00482 1.91421 A14 1.91584 0.00110 -0.00521 0.00860 0.00338 1.91922 A15 1.90908 -0.00064 0.00348 -0.00381 -0.00033 1.90874 A16 1.91672 0.00099 -0.00369 0.00197 -0.00172 1.91500 A17 1.90378 -0.00045 0.00238 0.00583 0.00821 1.91199 A18 1.89919 -0.00174 0.00686 -0.01151 -0.00466 1.89452 A19 1.90545 0.00118 -0.00535 -0.00577 -0.01115 1.89430 A20 1.90912 0.00121 -0.00392 -0.00718 -0.01114 1.89798 A21 1.91551 -0.00091 0.00201 0.01275 0.01472 1.93023 A22 1.91213 0.00119 -0.00383 0.00173 -0.00214 1.90999 A23 1.90842 -0.00150 0.00449 0.00007 0.00453 1.91295 A24 1.91317 -0.00116 0.00658 -0.00161 0.00493 1.91809 A25 1.91703 -0.00016 -0.00075 -0.04132 -0.04355 1.87348 A26 1.90873 0.00009 0.00090 -0.01388 -0.01585 1.89288 A27 1.91628 0.00003 0.00043 0.03590 0.03664 1.95292 A28 1.91837 0.00026 -0.00062 -0.04477 -0.04682 1.87155 A29 1.88955 -0.00037 0.00073 0.02476 0.02660 1.91615 A30 1.91381 0.00015 -0.00069 0.03987 0.03954 1.95335 A31 3.09995 0.00171 -0.01828 -0.03673 -0.05500 3.04494 A32 3.16285 -0.00087 0.00846 0.00884 0.01730 3.18015 D1 3.03704 0.00055 -0.07551 0.03495 -0.04030 2.99674 D2 0.93037 0.00027 -0.07484 0.12457 0.04956 0.97992 D3 -1.17022 0.00002 -0.07482 0.06201 -0.01289 -1.18311 D4 -1.15555 0.00051 -0.07490 0.03347 -0.04117 -1.19672 D5 3.02097 0.00024 -0.07423 0.12310 0.04868 3.06965 D6 0.92038 -0.00002 -0.07421 0.06053 -0.01377 0.90661 D7 0.94439 0.00061 -0.07529 0.03353 -0.04150 0.90289 D8 -1.16228 0.00034 -0.07463 0.12315 0.04835 -1.11393 D9 3.02032 0.00008 -0.07460 0.06059 -0.01410 3.00622 D10 3.06513 -0.00042 -0.02331 0.07764 0.05333 3.11846 D11 -1.11722 -0.00025 -0.02306 0.00617 -0.01658 -1.13380 D12 0.97285 -0.00014 -0.02382 0.04332 0.01914 0.99199 D13 1.00888 0.00008 -0.03255 0.06165 0.02868 1.03756 D14 3.10972 0.00026 -0.03230 -0.00982 -0.04124 3.06848 D15 -1.08340 0.00036 -0.03306 0.02733 -0.00551 -1.08891 D16 -1.10637 0.00017 -0.02940 0.06474 0.03481 -1.07156 D17 0.99447 0.00034 -0.02915 -0.00673 -0.03510 0.95936 D18 3.08453 0.00044 -0.02991 0.03042 0.00063 3.08516 D19 1.09098 -0.00059 0.04375 -0.11180 -0.06785 1.02313 D20 -1.01488 -0.00062 0.04449 -0.02422 0.01994 -0.99494 D21 -3.09011 -0.00041 0.04440 -0.05169 -0.00716 -3.09727 D22 -3.09267 -0.00041 0.04292 -0.11205 -0.06893 3.12159 D23 1.08466 -0.00044 0.04366 -0.02447 0.01885 1.10351 D24 -0.99057 -0.00023 0.04357 -0.05195 -0.00824 -0.99882 D25 -1.00188 -0.00051 0.04390 -0.11306 -0.06895 -1.07084 D26 -3.10774 -0.00054 0.04465 -0.02548 0.01883 -3.08891 D27 1.10022 -0.00033 0.04456 -0.05295 -0.00827 1.09195 D28 -1.70573 0.00118 0.17264 0.04664 0.21938 -1.48635 D29 0.38703 0.00079 0.17242 0.03254 0.20492 0.59195 D30 2.47996 0.00096 0.17170 0.01651 0.18815 2.66811 D31 0.38394 0.00115 0.17007 0.04739 0.21756 0.60150 D32 2.47669 0.00076 0.16985 0.03329 0.20310 2.67980 D33 -1.71356 0.00093 0.16913 0.01726 0.18633 -1.52723 D34 2.48036 0.00098 0.17214 0.04857 0.22079 2.70115 D35 -1.71008 0.00059 0.17191 0.03446 0.20634 -1.50374 D36 0.38285 0.00076 0.17120 0.01843 0.18956 0.57241 Item Value Threshold Converged? Maximum Force 0.007501 0.000450 NO RMS Force 0.001405 0.000300 NO Maximum Displacement 0.482439 0.001800 NO RMS Displacement 0.119453 0.001200 NO Predicted change in Energy=-8.416463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007850 0.021557 1.382791 2 1 0 -3.805225 0.757249 1.212062 3 1 0 -2.882606 -0.605259 0.488288 4 1 0 -3.260320 -0.611264 2.248584 5 6 0 -0.696045 -0.259983 2.091762 6 6 0 -1.947807 1.691610 2.826813 7 1 0 0.250596 0.274460 2.271134 8 1 0 -0.578952 -0.988172 1.274780 9 1 0 -2.265010 1.105298 3.703677 10 1 0 -1.016082 2.226139 3.056658 11 1 0 -2.731351 2.412492 2.554003 12 6 0 -1.218853 1.510602 0.424320 13 1 0 -0.623750 0.845565 -0.213469 14 1 0 -2.072255 1.878131 -0.156198 15 1 0 -0.594161 2.357221 0.729994 16 7 0 -1.722250 0.762939 1.658977 17 6 0 -1.230725 -0.873042 3.329773 18 7 0 -1.753559 -1.301377 4.267768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098270 0.000000 3 H 1.099418 1.797638 0.000000 4 H 1.101726 1.801146 1.800374 0.000000 5 C 2.434409 3.387570 2.733385 2.592971 0.000000 6 C 2.449075 2.632574 3.408542 2.712981 2.432267 7 H 3.386825 4.219526 3.710714 3.620987 1.101786 8 H 2.632634 3.668687 2.464146 2.877514 1.100650 9 H 2.666986 2.949837 3.694070 2.460593 2.631332 10 H 3.410155 3.652327 4.254087 3.706811 2.685936 11 H 2.676707 2.386176 3.660175 3.084832 3.390908 12 C 2.517227 2.806670 2.692403 3.463790 2.487703 13 H 2.985125 3.487366 2.774849 3.890445 2.557647 14 H 2.586637 2.476226 2.690586 3.659448 3.393937 15 H 3.421603 3.619838 3.751225 4.269242 2.952042 16 N 1.509535 2.130387 2.142174 2.145165 1.512207 17 C 2.783741 3.710875 3.297644 2.314466 1.481348 18 N 3.412696 4.217181 4.005472 2.612220 2.633977 6 7 8 9 10 6 C 0.000000 7 H 2.673961 0.000000 8 H 3.385824 1.809727 0.000000 9 H 1.101485 3.011767 3.622837 0.000000 10 H 1.098482 2.455722 3.701077 1.798538 0.000000 11 H 1.099108 3.680109 4.223002 1.802216 1.797092 12 C 2.517163 2.664217 2.715995 3.465963 2.735382 13 H 3.422315 2.695162 2.362093 4.255024 3.571225 14 H 2.991426 3.722813 3.534592 3.941200 3.399861 15 H 2.583030 2.725183 3.389496 3.633433 2.368241 16 N 1.509021 2.122608 2.126294 2.143034 2.143161 17 C 2.710095 2.152159 2.158948 2.263488 3.118587 18 N 3.327470 3.238278 3.230445 2.524255 3.801845 11 12 13 14 15 11 H 0.000000 12 C 2.763441 0.000000 13 H 3.815252 1.096904 0.000000 14 H 2.839918 1.095615 1.779787 0.000000 15 H 2.810275 1.095646 1.782163 1.788750 0.000000 16 N 2.130817 1.528656 2.172461 2.158939 2.162713 17 C 3.694378 3.758132 3.984544 4.519857 4.195076 18 N 4.205460 4.792205 5.095814 5.457317 5.219711 16 17 18 16 N 0.000000 17 C 2.389474 0.000000 18 N 3.326886 1.156141 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): 4.5506530 1.8601482 1.8430886 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 319.0498990903 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= 1.18D-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= 0.045707 -0.052759 0.073232 Rot= 0.999869 0.008391 0.012566 0.005868 Ang= 1.86 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.384270415 A.U. after 14 cycles NFock= 14 Conv=0.71D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012105909 -0.001449604 -0.008377697 2 1 0.004140357 -0.003599812 0.000158895 3 1 0.000405966 0.003600866 0.004115869 4 1 0.001340272 0.006534734 -0.007081144 5 6 0.001845765 -0.002292539 0.007926785 6 6 -0.006079658 0.015413118 0.003935561 7 1 -0.003271502 -0.006022332 -0.000031412 8 1 0.001259758 0.001252957 0.006609048 9 1 0.000910899 0.006325014 -0.008357185 10 1 -0.003686990 -0.002961340 -0.002123833 11 1 0.004668224 -0.003251227 0.000872134 12 6 -0.000561767 0.002144517 -0.002487338 13 1 -0.004004084 -0.001217831 0.004368270 14 1 0.001236789 -0.000851918 0.005047115 15 1 -0.002281959 -0.003896896 0.001890270 16 7 -0.000840430 -0.000382939 0.000333669 17 6 0.017425790 -0.004256914 -0.014373562 18 7 -0.000401522 -0.005087855 0.007574555 ------------------------------------------------------------------- Cartesian Forces: Max 0.017425790 RMS 0.005630331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045497124 RMS 0.007628303 Search for a local minimum. Step number 19 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 19 18 DE= 4.77D-03 DEPred=-8.42D-04 R=-5.67D+00 Trust test=-5.67D+00 RLast= 6.64D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.87762. Iteration 1 RMS(Cart)= 0.10611333 RMS(Int)= 0.00570624 Iteration 2 RMS(Cart)= 0.00650982 RMS(Int)= 0.00005851 Iteration 3 RMS(Cart)= 0.00002868 RMS(Int)= 0.00005463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07543 -0.00544 -0.00875 0.00000 -0.00875 2.06668 R2 2.07760 -0.00536 -0.01008 0.00000 -0.01008 2.06752 R3 2.08196 -0.00962 -0.01131 0.00000 -0.01131 2.07065 R4 2.85261 0.00485 0.00699 0.00000 0.00699 2.85960 R5 2.08207 -0.00574 -0.00854 0.00000 -0.00854 2.07353 R6 2.07993 -0.00560 -0.00823 0.00000 -0.00823 2.07169 R7 2.85766 0.02473 0.03876 0.00000 0.03876 2.89642 R8 2.79934 -0.00796 -0.01561 0.00000 -0.01561 2.78373 R9 2.08151 -0.01028 -0.01160 0.00000 -0.01160 2.06991 R10 2.07583 -0.00501 -0.00957 0.00000 -0.00957 2.06626 R11 2.07701 -0.00568 -0.00902 0.00000 -0.00902 2.06800 R12 2.85164 0.00579 0.00822 0.00000 0.00822 2.85986 R13 2.07285 -0.00397 -0.00724 0.00000 -0.00724 2.06561 R14 2.07041 -0.00392 -0.00873 0.00000 -0.00873 2.06168 R15 2.07047 -0.00379 -0.00826 0.00000 -0.00826 2.06221 R16 2.88874 -0.01084 0.00062 0.00000 0.00062 2.88936 R17 2.18479 0.00821 0.00566 0.00000 0.00566 2.19045 A1 1.91574 0.00036 0.00115 0.00000 0.00115 1.91689 A2 1.91830 -0.00026 -0.00242 0.00000 -0.00242 1.91588 A3 1.89418 -0.00007 0.00462 0.00000 0.00461 1.89879 A4 1.91559 0.00097 0.00386 0.00000 0.00387 1.91946 A5 1.90906 -0.00174 -0.00573 0.00000 -0.00573 1.90333 A6 1.91079 0.00072 -0.00152 0.00000 -0.00152 1.90928 A7 1.92875 -0.00419 -0.02027 0.00000 -0.02027 1.90848 A8 1.87709 -0.00123 0.00354 0.00000 0.00361 1.88070 A9 1.95498 -0.01620 -0.02757 0.00000 -0.02743 1.92755 A10 1.88315 -0.00217 0.00071 0.00000 0.00076 1.88390 A11 1.96594 -0.01826 -0.03595 0.00000 -0.03586 1.93008 A12 1.84854 0.04550 0.08322 0.00000 0.08333 1.93187 A13 1.91421 0.00092 0.00423 0.00000 0.00423 1.91845 A14 1.91922 -0.00061 -0.00297 0.00000 -0.00297 1.91626 A15 1.90874 0.00171 0.00029 0.00000 0.00029 1.90904 A16 1.91500 0.00051 0.00151 0.00000 0.00151 1.91651 A17 1.91199 -0.00202 -0.00721 0.00000 -0.00721 1.90478 A18 1.89452 -0.00053 0.00409 0.00000 0.00409 1.89862 A19 1.89430 0.00389 0.00978 0.00000 0.00979 1.90409 A20 1.89798 0.00416 0.00978 0.00000 0.00978 1.90776 A21 1.93023 -0.00487 -0.01292 0.00000 -0.01292 1.91731 A22 1.90999 0.00265 0.00188 0.00000 0.00188 1.91187 A23 1.91295 -0.00275 -0.00397 0.00000 -0.00397 1.90898 A24 1.91809 -0.00288 -0.00432 0.00000 -0.00432 1.91377 A25 1.87348 0.00531 0.03822 0.00000 0.03839 1.91186 A26 1.89288 0.00055 0.01391 0.00000 0.01422 1.90710 A27 1.95292 -0.00251 -0.03216 0.00000 -0.03219 1.92073 A28 1.87155 0.00796 0.04109 0.00000 0.04125 1.91280 A29 1.91615 -0.00621 -0.02334 0.00000 -0.02347 1.89268 A30 1.95335 -0.00420 -0.03470 0.00000 -0.03474 1.91861 A31 3.04494 0.00779 0.04827 0.00000 0.04827 3.09322 A32 3.18015 -0.00396 -0.01518 0.00000 -0.01518 3.16497 D1 2.99674 0.00665 0.03536 0.00000 0.03534 3.03208 D2 0.97992 -0.00569 -0.04349 0.00000 -0.04348 0.93645 D3 -1.18311 0.00094 0.01132 0.00000 0.01132 -1.17179 D4 -1.19672 0.00603 0.03613 0.00000 0.03611 -1.16061 D5 3.06965 -0.00631 -0.04272 0.00000 -0.04271 3.02694 D6 0.90661 0.00032 0.01208 0.00000 0.01209 0.91870 D7 0.90289 0.00659 0.03642 0.00000 0.03640 0.93929 D8 -1.11393 -0.00575 -0.04243 0.00000 -0.04242 -1.15635 D9 3.00622 0.00088 0.01237 0.00000 0.01238 3.01860 D10 3.11846 -0.00705 -0.04680 0.00000 -0.04670 3.07176 D11 -1.13380 0.00025 0.01455 0.00000 0.01452 -1.11928 D12 0.99199 -0.00361 -0.01680 0.00000 -0.01676 0.97523 D13 1.03756 -0.00024 -0.02517 0.00000 -0.02513 1.01244 D14 3.06848 0.00706 0.03619 0.00000 0.03610 3.10458 D15 -1.08891 0.00320 0.00483 0.00000 0.00481 -1.08410 D16 -1.07156 -0.00250 -0.03055 0.00000 -0.03050 -1.10206 D17 0.95936 0.00479 0.03081 0.00000 0.03073 0.99009 D18 3.08516 0.00094 -0.00055 0.00000 -0.00056 3.08460 D19 1.02313 0.00445 0.05954 0.00000 0.05952 1.08266 D20 -0.99494 -0.00616 -0.01750 0.00000 -0.01746 -1.01240 D21 -3.09727 -0.00116 0.00628 0.00000 0.00627 -3.09100 D22 3.12159 0.00540 0.06049 0.00000 0.06047 -3.10113 D23 1.10351 -0.00522 -0.01655 0.00000 -0.01651 1.08700 D24 -0.99882 -0.00022 0.00723 0.00000 0.00722 -0.99160 D25 -1.07084 0.00450 0.06051 0.00000 0.06050 -1.01034 D26 -3.08891 -0.00611 -0.01652 0.00000 -0.01649 -3.10540 D27 1.09195 -0.00112 0.00725 0.00000 0.00724 1.09919 D28 -1.48635 -0.00082 -0.19253 0.00000 -0.19254 -1.67889 D29 0.59195 0.00013 -0.17984 0.00000 -0.17984 0.41211 D30 2.66811 0.00333 -0.16512 0.00000 -0.16511 2.50299 D31 0.60150 -0.00078 -0.19093 0.00000 -0.19095 0.41055 D32 2.67980 0.00017 -0.17825 0.00000 -0.17825 2.50155 D33 -1.52723 0.00336 -0.16353 0.00000 -0.16352 -1.69075 D34 2.70115 -0.00104 -0.19377 0.00000 -0.19378 2.50737 D35 -1.50374 -0.00009 -0.18108 0.00000 -0.18108 -1.68482 D36 0.57241 0.00310 -0.16636 0.00000 -0.16635 0.40606 Item Value Threshold Converged? Maximum Force 0.045497 0.000450 NO RMS Force 0.007628 0.000300 NO Maximum Displacement 0.423579 0.001800 NO RMS Displacement 0.105007 0.001200 NO Predicted change in Energy=-7.818732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.056947 0.074436 1.358070 2 1 0 -3.815532 0.838664 1.166878 3 1 0 -2.923505 -0.547015 0.467555 4 1 0 -3.363269 -0.547841 2.206357 5 6 0 -0.712489 -0.290044 2.107337 6 6 0 -1.964659 1.741933 2.813397 7 1 0 0.242199 0.226968 2.266280 8 1 0 -0.604222 -1.008399 1.286300 9 1 0 -2.294676 1.201602 3.707219 10 1 0 -1.026600 2.264657 3.019235 11 1 0 -2.731639 2.461632 2.511158 12 6 0 -1.217016 1.490450 0.450513 13 1 0 -0.491251 0.861244 -0.071192 14 1 0 -2.046208 1.712400 -0.222871 15 1 0 -0.734906 2.420919 0.754940 16 7 0 -1.747078 0.758532 1.683850 17 6 0 -1.138996 -0.973471 3.340628 18 7 0 -1.529410 -1.482501 4.306060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093640 0.000000 3 H 1.094087 1.790216 0.000000 4 H 1.095743 1.790936 1.793551 0.000000 5 C 2.488117 3.433267 2.764690 2.665126 0.000000 6 C 2.468119 2.636788 3.414915 2.750940 2.489052 7 H 3.425270 4.248298 3.722384 3.688267 1.097266 8 H 2.682078 3.706537 2.502458 2.944649 1.096293 9 H 2.714785 2.982961 3.734771 2.540675 2.699620 10 H 3.417433 3.639070 4.244388 3.745790 2.730700 11 H 2.670982 2.369798 3.642127 3.090112 3.436824 12 C 2.492810 2.773138 2.657755 3.441514 2.483902 13 H 3.040502 3.547418 2.861696 3.926988 2.473944 14 H 2.490761 2.413571 2.520177 3.569941 3.349396 15 H 3.355834 3.487618 3.698809 4.222373 3.029653 16 N 1.513233 2.133585 2.137243 2.142824 1.532719 17 C 2.950794 3.895237 3.408942 2.532809 1.473088 18 N 3.667161 4.524226 4.189601 2.940303 2.631292 6 7 8 9 10 6 C 0.000000 7 H 2.732156 0.000000 8 H 3.427410 1.789670 0.000000 9 H 1.095348 3.076029 3.688169 0.000000 10 H 1.093420 2.515744 3.727515 1.792045 0.000000 11 H 1.094337 3.727922 4.250565 1.791417 1.790000 12 C 2.491070 2.650038 2.705237 3.442516 2.689607 13 H 3.356694 2.530618 2.313248 4.200545 3.436118 14 H 3.037506 3.693126 3.429237 3.970926 3.443231 15 H 2.492099 2.837657 3.472700 3.554654 2.288348 16 N 1.513372 2.139861 2.141544 2.142475 2.137933 17 C 2.886713 2.122022 2.123080 2.490166 3.255979 18 N 3.579729 3.197122 3.193696 2.854585 3.993737 11 12 13 14 15 11 H 0.000000 12 C 2.735605 0.000000 13 H 3.774800 1.093074 0.000000 14 H 2.916518 1.090994 1.779147 0.000000 15 H 2.659493 1.091273 1.781698 1.782590 0.000000 16 N 2.134092 1.528983 2.160515 2.152888 2.156593 17 C 3.876141 3.798653 3.927629 4.553621 4.286135 18 N 4.497023 4.878655 5.072598 5.566479 5.336513 16 17 18 16 N 0.000000 17 C 2.472754 0.000000 18 N 3.456240 1.159135 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): 4.4632032 1.7624318 1.7418945 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 315.3280621905 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= 1.15D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.005631 -0.006628 0.008928 Rot= 0.999998 0.001039 0.001507 0.000700 Ang= 0.22 deg. B after Tr= -0.042195 0.046713 -0.062466 Rot= 0.999899 -0.007351 -0.011056 -0.005169 Ang= -1.63 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.389115758 A.U. after 11 cycles NFock= 11 Conv=0.35D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003817675 -0.003657533 -0.000921902 2 1 0.002690712 -0.001093517 0.000158982 3 1 0.000498279 0.001131116 0.001963290 4 1 0.001486453 0.002764202 -0.002420874 5 6 -0.001048511 -0.000888989 0.005698411 6 6 -0.002267918 0.003402375 0.003906604 7 1 -0.002078203 -0.001430219 -0.000638896 8 1 -0.000156716 0.001516661 0.001788933 9 1 0.000461845 0.001438417 -0.003727215 10 1 -0.001302787 -0.001767760 -0.000509461 11 1 0.002429451 -0.001980076 -0.000554789 12 6 0.001111653 0.000174485 -0.001777443 13 1 -0.002622595 -0.000504696 0.001069660 14 1 -0.000201552 0.000423411 0.002476440 15 1 0.000041351 -0.002069363 0.001020793 16 7 0.001530695 0.000303625 -0.000584460 17 6 0.002751547 0.003357425 -0.008198733 18 7 0.000493971 -0.001119563 0.001250661 ------------------------------------------------------------------- Cartesian Forces: Max 0.008198733 RMS 0.002295994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007793908 RMS 0.001662864 Search for a local minimum. Step number 20 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 19 18 20 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00223 0.00235 0.00900 0.04348 Eigenvalues --- 0.04889 0.05007 0.05113 0.05598 0.05700 Eigenvalues --- 0.05731 0.05755 0.05784 0.05792 0.05817 Eigenvalues --- 0.05874 0.07013 0.14083 0.14293 0.14548 Eigenvalues --- 0.15750 0.15925 0.15993 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16081 0.16533 0.18079 Eigenvalues --- 0.24812 0.28540 0.30724 0.30951 0.31782 Eigenvalues --- 0.31849 0.31856 0.31890 0.31902 0.31923 Eigenvalues --- 0.31926 0.31926 0.31933 0.31977 0.34001 Eigenvalues --- 0.37006 1.25291 1.68551 RFO step: Lambda=-1.39380836D-03 EMin= 1.14500901D-05 Quartic linear search produced a step of -0.01973. Iteration 1 RMS(Cart)= 0.08274605 RMS(Int)= 0.02544297 Iteration 2 RMS(Cart)= 0.02761135 RMS(Int)= 0.00094755 Iteration 3 RMS(Cart)= 0.00097372 RMS(Int)= 0.00002176 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00002175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06668 -0.00266 -0.00002 0.00145 0.00143 2.06811 R2 2.06752 -0.00218 -0.00003 0.00061 0.00058 2.06811 R3 2.07065 -0.00386 -0.00003 0.00742 0.00739 2.07804 R4 2.85960 -0.00009 0.00002 -0.00085 -0.00083 2.85877 R5 2.07353 -0.00257 -0.00002 0.00207 0.00205 2.07558 R6 2.07169 -0.00235 -0.00002 0.00046 0.00044 2.07213 R7 2.89642 -0.00104 0.00011 0.00605 0.00616 2.90258 R8 2.78373 -0.00779 -0.00004 0.02227 0.02222 2.80596 R9 2.06991 -0.00389 -0.00003 0.00609 0.00606 2.07596 R10 2.06626 -0.00206 -0.00003 -0.00040 -0.00043 2.06583 R11 2.06800 -0.00285 -0.00002 0.00237 0.00234 2.07034 R12 2.85986 0.00015 0.00002 0.00075 0.00077 2.86063 R13 2.06561 -0.00196 -0.00002 0.00273 0.00271 2.06832 R14 2.06168 -0.00129 -0.00002 -0.00166 -0.00169 2.05999 R15 2.06221 -0.00146 -0.00002 -0.00136 -0.00139 2.06082 R16 2.88936 -0.00378 0.00000 -0.00311 -0.00311 2.88625 R17 2.19045 0.00137 0.00002 0.00610 0.00611 2.19656 A1 1.91689 0.00087 0.00000 -0.00412 -0.00412 1.91277 A2 1.91588 0.00097 -0.00001 -0.00844 -0.00848 1.90740 A3 1.89879 -0.00130 0.00001 0.01006 0.01005 1.90884 A4 1.91946 0.00078 0.00001 -0.00333 -0.00332 1.91614 A5 1.90333 -0.00061 -0.00002 -0.00074 -0.00076 1.90257 A6 1.90928 -0.00075 0.00000 0.00681 0.00679 1.91607 A7 1.90848 -0.00023 -0.00006 0.00576 0.00560 1.91408 A8 1.88070 -0.00047 0.00001 0.00713 0.00709 1.88779 A9 1.92755 -0.00149 -0.00008 -0.01365 -0.01374 1.91382 A10 1.88390 -0.00095 0.00000 0.00854 0.00849 1.89240 A11 1.93008 -0.00195 -0.00010 -0.01415 -0.01426 1.91582 A12 1.93187 0.00512 0.00023 0.00745 0.00767 1.93954 A13 1.91845 0.00076 0.00001 -0.00430 -0.00430 1.91415 A14 1.91626 0.00096 -0.00001 -0.00871 -0.00875 1.90750 A15 1.90904 -0.00052 0.00000 0.00748 0.00746 1.91650 A16 1.91651 0.00093 0.00000 -0.00460 -0.00460 1.91191 A17 1.90478 -0.00062 -0.00002 0.00087 0.00084 1.90563 A18 1.89862 -0.00154 0.00001 0.00951 0.00949 1.90811 A19 1.90409 0.00152 0.00003 -0.00968 -0.00966 1.89443 A20 1.90776 0.00158 0.00003 -0.00730 -0.00730 1.90046 A21 1.91731 -0.00140 -0.00004 0.00253 0.00248 1.91980 A22 1.91187 0.00138 0.00001 -0.00757 -0.00765 1.90422 A23 1.90898 -0.00168 -0.00001 0.00869 0.00864 1.91762 A24 1.91377 -0.00137 -0.00001 0.01316 0.01309 1.92686 A25 1.91186 0.00033 0.00010 -0.00006 0.00003 1.91190 A26 1.90710 0.00006 0.00003 0.00096 0.00099 1.90808 A27 1.92073 -0.00022 -0.00009 -0.00038 -0.00047 1.92026 A28 1.91280 0.00093 0.00011 0.00426 0.00437 1.91717 A29 1.89268 -0.00083 -0.00006 -0.00345 -0.00351 1.88917 A30 1.91861 -0.00026 -0.00009 -0.00132 -0.00141 1.91719 A31 3.09322 0.00216 0.00013 -0.01552 -0.01539 3.07783 A32 3.16497 -0.00101 -0.00004 0.00348 0.00344 3.16840 D1 3.03208 0.00108 0.00010 -0.09769 -0.09758 2.93450 D2 0.93645 -0.00030 -0.00012 -0.10345 -0.10356 0.83289 D3 -1.17179 0.00012 0.00003 -0.10219 -0.10215 -1.27394 D4 -1.16061 0.00100 0.00010 -0.09715 -0.09705 -1.25766 D5 3.02694 -0.00037 -0.00012 -0.10292 -0.10303 2.92391 D6 0.91870 0.00005 0.00003 -0.10165 -0.10162 0.81708 D7 0.93929 0.00113 0.00010 -0.09754 -0.09745 0.84184 D8 -1.15635 -0.00025 -0.00012 -0.10330 -0.10343 -1.25977 D9 3.01860 0.00017 0.00003 -0.10204 -0.10202 2.91659 D10 3.07176 -0.00103 -0.00013 -0.01812 -0.01822 3.05354 D11 -1.11928 -0.00018 0.00004 -0.01437 -0.01430 -1.13358 D12 0.97523 -0.00045 -0.00005 -0.01554 -0.01556 0.95966 D13 1.01244 0.00001 -0.00007 -0.03331 -0.03340 0.97903 D14 3.10458 0.00086 0.00010 -0.02956 -0.02948 3.07510 D15 -1.08410 0.00059 0.00001 -0.03073 -0.03074 -1.11484 D16 -1.10206 -0.00009 -0.00009 -0.02588 -0.02597 -1.12803 D17 0.99009 0.00076 0.00009 -0.02213 -0.02204 0.96804 D18 3.08460 0.00049 0.00000 -0.02331 -0.02331 3.06129 D19 1.08266 -0.00009 0.00016 0.05731 0.05749 1.14014 D20 -1.01240 -0.00110 -0.00005 0.05420 0.05416 -0.95824 D21 -3.09100 -0.00049 0.00002 0.05663 0.05665 -3.03435 D22 -3.10113 0.00014 0.00017 0.05713 0.05730 -3.04383 D23 1.08700 -0.00087 -0.00005 0.05402 0.05397 1.14097 D24 -0.99160 -0.00026 0.00002 0.05644 0.05646 -0.93514 D25 -1.01034 -0.00002 0.00017 0.05772 0.05789 -0.95245 D26 -3.10540 -0.00103 -0.00005 0.05462 0.05456 -3.05084 D27 1.09919 -0.00042 0.00002 0.05704 0.05705 1.15624 D28 -1.67889 0.00099 -0.00053 0.27731 0.27679 -1.40210 D29 0.41211 0.00075 -0.00049 0.27490 0.27441 0.68653 D30 2.50299 0.00122 -0.00045 0.27721 0.27676 2.77975 D31 0.41055 0.00096 -0.00053 0.27235 0.27180 0.68235 D32 2.50155 0.00072 -0.00049 0.26994 0.26942 2.77097 D33 -1.69075 0.00120 -0.00045 0.27224 0.27177 -1.41898 D34 2.50737 0.00078 -0.00053 0.27651 0.27599 2.78335 D35 -1.68482 0.00054 -0.00050 0.27410 0.27361 -1.41121 D36 0.40606 0.00101 -0.00046 0.27640 0.27596 0.68202 Item Value Threshold Converged? Maximum Force 0.007794 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.432809 0.001800 NO RMS Displacement 0.105424 0.001200 NO Predicted change in Energy=-1.257777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.044090 0.056624 1.335531 2 1 0 -3.840633 0.799034 1.225775 3 1 0 -2.915492 -0.485647 0.393667 4 1 0 -3.311611 -0.647336 2.136847 5 6 0 -0.706058 -0.278890 2.125099 6 6 0 -1.997982 1.747390 2.799334 7 1 0 0.248345 0.241387 2.282572 8 1 0 -0.594051 -1.021748 1.326362 9 1 0 -2.283567 1.210975 3.714494 10 1 0 -1.086146 2.322880 2.979434 11 1 0 -2.808158 2.425555 2.509521 12 6 0 -1.205619 1.487413 0.454382 13 1 0 -0.687879 0.781230 -0.202274 14 1 0 -2.026967 1.939612 -0.101695 15 1 0 -0.505873 2.267894 0.755182 16 7 0 -1.748930 0.757757 1.681241 17 6 0 -1.121432 -0.951618 3.381949 18 7 0 -1.520063 -1.448347 4.354295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094395 0.000000 3 H 1.094396 1.788490 0.000000 4 H 1.099653 1.789387 1.794918 0.000000 5 C 2.490458 3.434569 2.814640 2.631502 0.000000 6 C 2.468958 2.602082 3.408154 2.810556 2.495891 7 H 3.430911 4.259991 3.755849 3.672105 1.098349 8 H 2.676875 3.723662 2.558595 2.860456 1.096524 9 H 2.751434 2.964434 3.782293 2.645593 2.689686 10 H 3.416414 3.603419 4.233264 3.805895 2.764699 11 H 2.654383 2.315076 3.600479 3.136082 3.446829 12 C 2.490694 2.830585 2.611573 3.438466 2.482071 13 H 2.905447 3.461141 2.631042 3.794240 2.557508 14 H 2.577945 2.520412 2.629969 3.654269 3.409569 15 H 3.416001 3.674184 3.676811 4.275481 2.898767 16 N 1.512793 2.141115 2.136531 2.150312 1.535978 17 C 2.983454 3.886892 3.516477 2.537667 1.484848 18 N 3.701423 4.497044 4.308199 2.961138 2.645666 6 7 8 9 10 6 C 0.000000 7 H 2.753375 0.000000 8 H 3.436393 1.794290 0.000000 9 H 1.098552 3.066118 3.680040 0.000000 10 H 1.093193 2.568870 3.763156 1.791777 0.000000 11 H 1.095575 3.763549 4.264509 1.789514 1.787928 12 C 2.488820 2.647427 2.725849 3.444810 2.662361 13 H 3.414599 2.709687 2.365642 4.251114 3.557888 14 H 2.907535 3.707525 3.586398 3.893591 3.244287 15 H 2.583771 2.647356 3.340025 3.610374 2.299356 16 N 1.513781 2.148800 2.150889 2.150665 2.138737 17 C 2.896969 2.123247 2.123320 2.477490 3.299334 18 N 3.585951 3.205386 3.194974 2.839767 4.037410 11 12 13 14 15 11 H 0.000000 12 C 2.769808 0.000000 13 H 3.814868 1.094507 0.000000 14 H 2.768546 1.090101 1.773449 0.000000 15 H 2.898806 1.090539 1.777644 1.776439 0.000000 16 N 2.142326 1.527339 2.161945 2.157069 2.164090 17 C 3.874465 3.811379 4.004670 4.616815 4.200485 18 N 4.479899 4.891510 5.140609 5.620592 5.271872 16 17 18 16 N 0.000000 17 C 2.491611 0.000000 18 N 3.473398 1.162369 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): 4.4468260 1.7492507 1.7279346 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 314.5218940091 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= 1.18D-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= 0.032575 -0.003193 0.037745 Rot= 0.999978 0.004570 0.002919 -0.003857 Ang= 0.76 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.390036632 A.U. after 13 cycles NFock= 13 Conv=0.85D-09 -V/T= 2.0104 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 -0.005562648 -0.006263860 -0.001123600 2 1 0.003894735 -0.000653477 -0.000331553 3 1 0.000695325 0.000701444 0.002422658 4 1 0.002523315 0.005028340 -0.003290408 5 6 -0.000958365 -0.003601829 0.011646729 6 6 -0.002275273 0.004178122 0.006433446 7 1 -0.002978909 -0.001133734 -0.001879205 8 1 -0.000244913 0.002880246 0.000907668 9 1 0.000802324 0.001345801 -0.006003166 10 1 -0.000870935 -0.002056660 -0.000384439 11 1 0.003420302 -0.002661718 -0.001546582 12 6 0.001545105 -0.001722309 -0.003074356 13 1 -0.002932468 -0.001109632 0.002775657 14 1 -0.002236888 -0.000111469 0.003390279 15 1 -0.000163688 -0.001754257 0.003336010 16 7 0.002474796 0.000866711 -0.000429346 17 6 -0.000764169 0.004058068 -0.007969462 18 7 0.003632356 0.002010214 -0.004880330 ------------------------------------------------------------------- Cartesian Forces: Max 0.011646729 RMS 0.003414202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014426924 RMS 0.002755030 Search for a local minimum. Step number 21 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 DE= -9.21D-04 DEPred=-1.26D-03 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 8.97D-01 DXNew= 2.1213D-01 2.6900D+00 Trust test= 7.32D-01 RLast= 8.97D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00223 0.00241 0.00572 0.02741 Eigenvalues --- 0.04394 0.04925 0.05029 0.05273 0.05641 Eigenvalues --- 0.05660 0.05685 0.05699 0.05730 0.05750 Eigenvalues --- 0.05761 0.06139 0.08779 0.14246 0.14509 Eigenvalues --- 0.15430 0.15828 0.15961 0.15994 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16342 0.16984 Eigenvalues --- 0.18485 0.27128 0.28619 0.30857 0.30969 Eigenvalues --- 0.31794 0.31851 0.31871 0.31903 0.31911 Eigenvalues --- 0.31925 0.31926 0.31928 0.31959 0.32033 Eigenvalues --- 0.36145 1.06821 1.73868 RFO step: Lambda=-2.45426958D-03 EMin= 5.89300674D-04 Quartic linear search produced a step of 0.09064. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.10659875 RMS(Int)= 0.00577300 Iteration 2 RMS(Cart)= 0.00753886 RMS(Int)= 0.00042736 Iteration 3 RMS(Cart)= 0.00004206 RMS(Int)= 0.00042677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06811 -0.00324 0.00013 -0.02299 -0.02286 2.04525 R2 2.06811 -0.00235 0.00005 -0.02340 -0.02335 2.04476 R3 2.07804 -0.00623 0.00067 -0.01798 -0.01731 2.06073 R4 2.85877 -0.00025 -0.00008 0.01206 0.01199 2.87075 R5 2.07558 -0.00340 0.00019 -0.01920 -0.01902 2.05656 R6 2.07213 -0.00264 0.00004 -0.01949 -0.01945 2.05268 R7 2.90258 -0.00436 0.00056 0.00074 0.00130 2.90387 R8 2.80596 -0.01443 0.00201 -0.01545 -0.01344 2.79252 R9 2.07596 -0.00587 0.00055 -0.01983 -0.01928 2.05668 R10 2.06583 -0.00187 -0.00004 -0.02277 -0.02281 2.04303 R11 2.07034 -0.00377 0.00021 -0.02294 -0.02273 2.04761 R12 2.86063 -0.00076 0.00007 0.01380 0.01387 2.87450 R13 2.06832 -0.00234 0.00025 -0.01805 -0.01781 2.05051 R14 2.05999 -0.00009 -0.00015 -0.02466 -0.02481 2.03518 R15 2.06082 -0.00044 -0.00013 -0.02385 -0.02397 2.03685 R16 2.88625 -0.00875 -0.00028 0.00396 0.00368 2.88993 R17 2.19656 -0.00619 0.00055 0.02461 0.02516 2.22172 A1 1.91277 0.00134 -0.00037 0.00808 0.00767 1.92044 A2 1.90740 0.00203 -0.00077 -0.00139 -0.00216 1.90524 A3 1.90884 -0.00244 0.00091 -0.00126 -0.00037 1.90847 A4 1.91614 0.00126 -0.00030 0.00830 0.00802 1.92416 A5 1.90257 -0.00025 -0.00007 -0.01826 -0.01833 1.88424 A6 1.91607 -0.00196 0.00062 0.00452 0.00514 1.92120 A7 1.91408 0.00028 0.00051 -0.01974 -0.01918 1.89491 A8 1.88779 -0.00113 0.00064 0.01628 0.01571 1.90350 A9 1.91382 0.00070 -0.00125 -0.06120 -0.06447 1.84935 A10 1.89240 -0.00201 0.00077 0.01272 0.01269 1.90509 A11 1.91582 0.00015 -0.00129 -0.07163 -0.07427 1.84154 A12 1.93954 0.00197 0.00070 0.12467 0.12355 2.06309 A13 1.91415 0.00141 -0.00039 0.00938 0.00904 1.92319 A14 1.90750 0.00226 -0.00079 -0.00149 -0.00228 1.90522 A15 1.91650 -0.00192 0.00068 0.00843 0.00913 1.92563 A16 1.91191 0.00157 -0.00042 0.00835 0.00784 1.91975 A17 1.90563 -0.00042 0.00008 -0.01982 -0.01977 1.88586 A18 1.90811 -0.00291 0.00086 -0.00485 -0.00403 1.90408 A19 1.89443 0.00360 -0.00088 -0.00634 -0.00722 1.88721 A20 1.90046 0.00368 -0.00066 -0.00621 -0.00687 1.89359 A21 1.91980 -0.00290 0.00023 -0.00136 -0.00114 1.91866 A22 1.90422 0.00366 -0.00069 -0.01241 -0.01321 1.89101 A23 1.91762 -0.00405 0.00078 0.01279 0.01351 1.93113 A24 1.92686 -0.00376 0.00119 0.01294 0.01406 1.94093 A25 1.91190 0.00037 0.00000 0.02517 0.02462 1.93651 A26 1.90808 0.00067 0.00009 0.00157 0.00066 1.90874 A27 1.92026 -0.00065 -0.00004 -0.01263 -0.01257 1.90769 A28 1.91717 0.00072 0.00040 0.03468 0.03455 1.95172 A29 1.88917 -0.00079 -0.00032 -0.02662 -0.02651 1.86267 A30 1.91719 -0.00034 -0.00013 -0.02207 -0.02197 1.89522 A31 3.07783 0.00340 -0.00140 0.07411 0.07272 3.15054 A32 3.16840 -0.00134 0.00031 -0.04630 -0.04599 3.12241 D1 2.93450 0.00141 -0.00885 0.09836 0.08947 3.02397 D2 0.83289 -0.00011 -0.00939 0.03938 0.03006 0.86295 D3 -1.27394 0.00029 -0.00926 0.07350 0.06419 -1.20975 D4 -1.25766 0.00143 -0.00880 0.09645 0.08763 -1.17004 D5 2.92391 -0.00010 -0.00934 0.03746 0.02821 2.95212 D6 0.81708 0.00030 -0.00921 0.07158 0.06235 0.87943 D7 0.84184 0.00162 -0.00883 0.09808 0.08921 0.93104 D8 -1.25977 0.00010 -0.00938 0.03910 0.02979 -1.22998 D9 2.91659 0.00050 -0.00925 0.07322 0.06392 2.98051 D10 3.05354 -0.00155 -0.00165 -0.01246 -0.01498 3.03856 D11 -1.13358 -0.00005 -0.00130 0.02664 0.02521 -1.10837 D12 0.95966 -0.00052 -0.00141 0.00408 0.00213 0.96179 D13 0.97903 -0.00013 -0.00303 -0.00515 -0.00818 0.97086 D14 3.07510 0.00137 -0.00267 0.03395 0.03201 3.10711 D15 -1.11484 0.00091 -0.00279 0.01139 0.00893 -1.10591 D16 -1.12803 -0.00022 -0.00235 -0.00173 -0.00427 -1.13229 D17 0.96804 0.00128 -0.00200 0.03737 0.03592 1.00396 D18 3.06129 0.00081 -0.00211 0.01481 0.01284 3.07412 D19 1.14014 -0.00019 0.00521 -0.03491 -0.02971 1.11043 D20 -0.95824 -0.00150 0.00491 -0.08819 -0.08337 -1.04161 D21 -3.03435 -0.00077 0.00514 -0.06325 -0.05798 -3.09233 D22 -3.04383 0.00011 0.00519 -0.03053 -0.02540 -3.06923 D23 1.14097 -0.00121 0.00489 -0.08381 -0.07906 1.06191 D24 -0.93514 -0.00048 0.00512 -0.05887 -0.05367 -0.98880 D25 -0.95245 0.00001 0.00525 -0.03524 -0.02999 -0.98245 D26 -3.05084 -0.00131 0.00495 -0.08852 -0.08365 -3.13449 D27 1.15624 -0.00058 0.00517 -0.06358 -0.05826 1.09798 D28 -1.40210 0.00107 0.02509 -0.02881 -0.00379 -1.40589 D29 0.68653 0.00067 0.02487 -0.02179 0.00301 0.68953 D30 2.77975 0.00087 0.02509 -0.00877 0.01647 2.79622 D31 0.68235 0.00119 0.02464 -0.02951 -0.00498 0.67737 D32 2.77097 0.00079 0.02442 -0.02249 0.00182 2.77279 D33 -1.41898 0.00099 0.02463 -0.00947 0.01528 -1.40371 D34 2.78335 0.00075 0.02502 -0.02846 -0.00349 2.77987 D35 -1.41121 0.00035 0.02480 -0.02144 0.00331 -1.40790 D36 0.68202 0.00054 0.02501 -0.00843 0.01677 0.69879 Item Value Threshold Converged? Maximum Force 0.014427 0.000450 NO RMS Force 0.002755 0.000300 NO Maximum Displacement 0.581917 0.001800 NO RMS Displacement 0.108297 0.001200 NO Predicted change in Energy=-1.353221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089495 0.090420 1.322625 2 1 0 -3.838306 0.846742 1.126087 3 1 0 -2.914423 -0.498187 0.431726 4 1 0 -3.432090 -0.549517 2.136434 5 6 0 -0.740407 -0.273127 2.152316 6 6 0 -2.045823 1.803533 2.782026 7 1 0 0.211677 0.227763 2.316666 8 1 0 -0.611508 -1.011904 1.366512 9 1 0 -2.414297 1.324524 3.687165 10 1 0 -1.117451 2.319340 2.984255 11 1 0 -2.789164 2.505551 2.423298 12 6 0 -1.200814 1.469341 0.477717 13 1 0 -0.688467 0.751241 -0.154137 14 1 0 -1.983278 1.928251 -0.102814 15 1 0 -0.498170 2.234553 0.764965 16 7 0 -1.782077 0.763669 1.703636 17 6 0 -1.009990 -1.047019 3.381999 18 7 0 -1.212126 -1.681008 4.351240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082298 0.000000 3 H 1.082040 1.773283 0.000000 4 H 1.090493 1.770693 1.782314 0.000000 5 C 2.517691 3.450251 2.781623 2.705883 0.000000 6 C 2.480696 2.621179 3.402395 2.806308 2.532422 7 H 3.450321 4.266495 3.721896 3.730105 1.088286 8 H 2.712465 3.731568 2.537942 2.960113 1.086229 9 H 2.751355 2.969041 3.764344 2.636797 2.776717 10 H 3.408527 3.608932 4.205113 3.782419 2.748667 11 H 2.671055 2.352680 3.606175 3.135137 3.462931 12 C 2.486445 2.786464 2.609548 3.435945 2.460172 13 H 2.895246 3.401409 2.619006 3.803440 2.524233 14 H 2.575503 2.474063 2.653369 3.640415 3.387684 15 H 3.409289 3.634960 3.662949 4.270814 2.876088 16 N 1.519136 2.137416 2.119492 2.152746 1.536664 17 C 3.139925 4.083484 3.554180 2.768665 1.477736 18 N 3.979319 4.867028 4.433901 3.333749 2.653284 6 7 8 9 10 6 C 0.000000 7 H 2.792117 0.000000 8 H 3.462315 1.765560 0.000000 9 H 1.088348 3.158622 3.754248 0.000000 10 H 1.081124 2.566505 3.737681 1.779200 0.000000 11 H 1.083546 3.768917 4.269834 1.769947 1.773126 12 C 2.477007 2.630281 2.700707 3.434250 2.648052 13 H 3.401585 2.681260 2.329588 4.250029 3.534468 14 H 2.888212 3.682848 3.561627 3.861892 3.229954 15 H 2.578670 2.634173 3.303663 3.610949 2.305633 16 N 1.521119 2.153615 2.153264 2.156072 2.121750 17 C 3.091692 2.062152 2.054801 2.772980 3.391477 18 N 3.911459 3.132110 3.117217 3.304457 4.228521 11 12 13 14 15 11 H 0.000000 12 C 2.716961 0.000000 13 H 3.759482 1.085083 0.000000 14 H 2.713664 1.076970 1.750578 0.000000 15 H 2.841155 1.077854 1.755327 1.747114 0.000000 16 N 2.136888 1.529286 2.155796 2.158702 2.166338 17 C 4.087214 3.847510 3.980122 4.684382 4.228420 18 N 4.871477 4.992896 5.146696 5.784464 5.357492 16 17 18 16 N 0.000000 17 C 2.586815 0.000000 18 N 3.648438 1.175683 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): 4.4190974 1.6394401 1.6191799 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 311.2259825238 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= 1.16D-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= -0.044200 0.096284 -0.084095 Rot= 0.999813 -0.010166 -0.013127 -0.009960 Ang= -2.22 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.386482928 A.U. after 15 cycles NFock= 15 Conv=0.24D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005029646 -0.004700308 0.004366770 2 1 -0.001300520 0.005321281 -0.001506333 3 1 0.000098431 -0.004183189 -0.004351299 4 1 0.002487885 0.000268470 0.001526896 5 6 0.003081059 -0.008753244 0.013222952 6 6 0.001825217 -0.007024575 0.001479897 7 1 0.001885376 0.006484157 -0.004313693 8 1 -0.000918701 0.001818390 -0.008928070 9 1 0.000145337 -0.003654182 0.000029042 10 1 0.005027247 0.002860495 0.002519084 11 1 -0.002162655 0.002125597 -0.004233261 12 6 0.001171055 -0.007552979 -0.000498209 13 1 -0.000040392 -0.005399255 -0.000754155 14 1 -0.010629765 0.002950228 -0.000477821 15 1 0.005621760 0.003966500 0.007801246 16 7 -0.000127291 0.002620495 0.000952099 17 6 -0.017599403 -0.006766893 0.022871868 18 7 0.006405714 0.019619013 -0.029707012 ------------------------------------------------------------------- Cartesian Forces: Max 0.029707012 RMS 0.007699631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036171738 RMS 0.006503304 Search for a local minimum. Step number 22 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 22 21 DE= 3.55D-03 DEPred=-1.35D-03 R=-2.63D+00 Trust test=-2.63D+00 RLast= 3.45D-01 DXMaxT set to 1.06D-01 ITU= -1 1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83276. Iteration 1 RMS(Cart)= 0.08847040 RMS(Int)= 0.00403132 Iteration 2 RMS(Cart)= 0.00530404 RMS(Int)= 0.00005866 Iteration 3 RMS(Cart)= 0.00001282 RMS(Int)= 0.00005846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04525 0.00489 0.01904 0.00000 0.01904 2.06428 R2 2.04476 0.00587 0.01944 0.00000 0.01944 2.06420 R3 2.06073 0.00020 0.01441 0.00000 0.01441 2.07515 R4 2.87075 -0.00398 -0.00998 0.00000 -0.00998 2.86077 R5 2.05656 0.00398 0.01584 0.00000 0.01584 2.07240 R6 2.05268 0.00511 0.01620 0.00000 0.01620 2.06888 R7 2.90387 -0.01521 -0.00108 0.00000 -0.00108 2.90279 R8 2.79252 -0.01038 0.01119 0.00000 0.01119 2.80371 R9 2.05668 0.00158 0.01606 0.00000 0.01606 2.07274 R10 2.04303 0.00615 0.01899 0.00000 0.01899 2.06202 R11 2.04761 0.00426 0.01893 0.00000 0.01893 2.06654 R12 2.87450 -0.00488 -0.01155 0.00000 -0.01155 2.86295 R13 2.05051 0.00399 0.01483 0.00000 0.01483 2.06534 R14 2.03518 0.00924 0.02066 0.00000 0.02066 2.05584 R15 2.03685 0.00856 0.01996 0.00000 0.01996 2.05681 R16 2.88993 -0.00913 -0.00306 0.00000 -0.00306 2.88687 R17 2.22172 -0.03617 -0.02095 0.00000 -0.02095 2.20077 A1 1.92044 0.00063 -0.00639 0.00000 -0.00638 1.91406 A2 1.90524 0.00336 0.00180 0.00000 0.00180 1.90704 A3 1.90847 -0.00338 0.00031 0.00000 0.00031 1.90878 A4 1.92416 0.00050 -0.00668 0.00000 -0.00668 1.91748 A5 1.88424 0.00282 0.01527 0.00000 0.01527 1.89950 A6 1.92120 -0.00402 -0.00428 0.00000 -0.00428 1.91692 A7 1.89491 0.00291 0.01597 0.00000 0.01597 1.91088 A8 1.90350 -0.00182 -0.01308 0.00000 -0.01293 1.89057 A9 1.84935 0.01468 0.05368 0.00000 0.05397 1.90332 A10 1.90509 -0.00255 -0.01057 0.00000 -0.01047 1.89463 A11 1.84154 0.01524 0.06185 0.00000 0.06204 1.90359 A12 2.06309 -0.02602 -0.10289 0.00000 -0.10265 1.96044 A13 1.92319 0.00069 -0.00753 0.00000 -0.00754 1.91565 A14 1.90522 0.00363 0.00190 0.00000 0.00190 1.90712 A15 1.92563 -0.00455 -0.00760 0.00000 -0.00761 1.91802 A16 1.91975 0.00073 -0.00653 0.00000 -0.00652 1.91323 A17 1.88586 0.00278 0.01646 0.00000 0.01646 1.90232 A18 1.90408 -0.00336 0.00335 0.00000 0.00336 1.90744 A19 1.88721 0.00465 0.00601 0.00000 0.00601 1.89322 A20 1.89359 0.00468 0.00572 0.00000 0.00572 1.89931 A21 1.91866 -0.00226 0.00095 0.00000 0.00095 1.91961 A22 1.89101 0.00612 0.01100 0.00000 0.01102 1.90203 A23 1.93113 -0.00646 -0.01125 0.00000 -0.01125 1.91988 A24 1.94093 -0.00612 -0.01171 0.00000 -0.01170 1.92922 A25 1.93651 -0.00144 -0.02050 0.00000 -0.02043 1.91609 A26 1.90874 0.00221 -0.00055 0.00000 -0.00041 1.90833 A27 1.90769 -0.00091 0.01047 0.00000 0.01045 1.91815 A28 1.95172 -0.00331 -0.02877 0.00000 -0.02870 1.92302 A29 1.86267 0.00242 0.02207 0.00000 0.02201 1.88468 A30 1.89522 0.00108 0.01829 0.00000 0.01826 1.91349 A31 3.15054 0.00045 -0.06056 0.00000 -0.06056 3.08999 A32 3.12241 0.00029 0.03830 0.00000 0.03830 3.16071 D1 3.02397 -0.00170 -0.07451 0.00000 -0.07450 2.94947 D2 0.86295 0.00194 -0.02503 0.00000 -0.02504 0.83791 D3 -1.20975 -0.00015 -0.05346 0.00000 -0.05345 -1.26319 D4 -1.17004 -0.00122 -0.07297 0.00000 -0.07297 -1.24301 D5 2.95212 0.00242 -0.02350 0.00000 -0.02351 2.92862 D6 0.87943 0.00033 -0.05192 0.00000 -0.05191 0.82752 D7 0.93104 -0.00125 -0.07429 0.00000 -0.07428 0.85676 D8 -1.22998 0.00238 -0.02481 0.00000 -0.02482 -1.25480 D9 2.98051 0.00030 -0.05323 0.00000 -0.05323 2.92728 D10 3.03856 0.00057 0.01247 0.00000 0.01260 3.05116 D11 -1.10837 0.00004 -0.02099 0.00000 -0.02097 -1.12934 D12 0.96179 0.00100 -0.00177 0.00000 -0.00169 0.96010 D13 0.97086 -0.00040 0.00681 0.00000 0.00681 0.97767 D14 3.10711 -0.00093 -0.02666 0.00000 -0.02676 3.08035 D15 -1.10591 0.00003 -0.00744 0.00000 -0.00748 -1.11339 D16 -1.13229 -0.00006 0.00356 0.00000 0.00358 -1.12871 D17 1.00396 -0.00058 -0.02991 0.00000 -0.02999 0.97397 D18 3.07412 0.00038 -0.01069 0.00000 -0.01071 3.06341 D19 1.11043 -0.00158 0.02474 0.00000 0.02474 1.13517 D20 -1.04161 0.00095 0.06943 0.00000 0.06944 -0.97217 D21 -3.09233 -0.00075 0.04828 0.00000 0.04827 -3.04406 D22 -3.06923 -0.00172 0.02115 0.00000 0.02116 -3.04807 D23 1.06191 0.00081 0.06583 0.00000 0.06586 1.12777 D24 -0.98880 -0.00090 0.04469 0.00000 0.04468 -0.94412 D25 -0.98245 -0.00115 0.02498 0.00000 0.02497 -0.95747 D26 -3.13449 0.00138 0.06966 0.00000 0.06967 -3.06482 D27 1.09798 -0.00032 0.04852 0.00000 0.04850 1.14648 D28 -1.40589 0.00205 0.00315 0.00000 0.00316 -1.40272 D29 0.68953 0.00123 -0.00251 0.00000 -0.00250 0.68704 D30 2.79622 -0.00073 -0.01371 0.00000 -0.01374 2.78248 D31 0.67737 0.00231 0.00414 0.00000 0.00416 0.68153 D32 2.77279 0.00149 -0.00152 0.00000 -0.00150 2.77129 D33 -1.40371 -0.00047 -0.01272 0.00000 -0.01274 -1.41645 D34 2.77987 0.00163 0.00290 0.00000 0.00291 2.78278 D35 -1.40790 0.00081 -0.00276 0.00000 -0.00275 -1.41065 D36 0.69879 -0.00115 -0.01396 0.00000 -0.01399 0.68480 Item Value Threshold Converged? Maximum Force 0.036172 0.000450 NO RMS Force 0.006503 0.000300 NO Maximum Displacement 0.485258 0.001800 NO RMS Displacement 0.089981 0.001200 NO Predicted change in Energy=-1.365290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.051730 0.062382 1.333137 2 1 0 -3.840738 0.807536 1.208683 3 1 0 -2.914889 -0.487624 0.399354 4 1 0 -3.331939 -0.631193 2.137069 5 6 0 -0.711617 -0.277728 2.129195 6 6 0 -2.006030 1.756949 2.796356 7 1 0 0.242447 0.239229 2.287913 8 1 0 -0.596712 -1.019932 1.332626 9 1 0 -2.305709 1.229879 3.710391 10 1 0 -1.091029 2.322450 2.979777 11 1 0 -2.805384 2.439592 2.494838 12 6 0 -1.204807 1.484658 0.457916 13 1 0 -0.687921 0.776490 -0.194638 14 1 0 -2.019729 1.938089 -0.102297 15 1 0 -0.504596 2.262643 0.756408 16 7 0 -1.754408 0.758890 1.684684 17 6 0 -1.102503 -0.968580 3.382660 18 7 0 -1.468913 -1.489564 4.357648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092372 0.000000 3 H 1.092329 1.785959 0.000000 4 H 1.098121 1.786259 1.792818 0.000000 5 C 2.495098 3.437519 2.809059 2.644066 0.000000 6 C 2.471043 2.605426 3.407309 2.809967 2.502103 7 H 3.434309 4.261468 3.750166 3.681932 1.096666 8 H 2.683006 3.725413 2.555053 2.877449 1.094802 9 H 2.751533 2.965339 3.779403 2.644254 2.704476 10 H 3.415213 3.604530 4.228660 3.802084 2.761950 11 H 2.657322 2.321585 3.601616 3.136077 3.449838 12 C 2.489982 2.823168 2.611075 3.438179 2.478390 13 H 2.903728 3.451163 2.628726 3.795952 2.551889 14 H 2.577552 2.512546 2.633828 3.652104 3.405959 15 H 3.414917 3.667660 3.674367 4.274854 2.894977 16 N 1.513854 2.140494 2.133680 2.150718 1.536093 17 C 3.010467 3.921568 3.523659 2.575987 1.483658 18 N 3.749868 4.562697 4.331607 3.023018 2.647271 6 7 8 9 10 6 C 0.000000 7 H 2.760007 0.000000 8 H 3.440894 1.789483 0.000000 9 H 1.096846 3.081871 3.692707 0.000000 10 H 1.091174 2.568393 3.758853 1.789680 0.000000 11 H 1.093563 3.764796 4.265826 1.786239 1.785470 12 C 2.486846 2.644717 2.721740 3.443181 2.659817 13 H 3.412441 2.705049 2.359658 4.251123 3.553786 14 H 2.904339 3.703602 3.582439 3.888436 3.241821 15 H 2.582909 2.645333 3.334038 3.610627 2.300185 16 N 1.515008 2.149736 2.151375 2.151570 2.135897 17 C 2.930635 2.113330 2.112132 2.527515 3.315618 18 N 3.642249 3.193945 3.183088 2.917968 4.070967 11 12 13 14 15 11 H 0.000000 12 C 2.760941 0.000000 13 H 3.805632 1.092931 0.000000 14 H 2.759324 1.087905 1.769619 0.000000 15 H 2.889131 1.088417 1.773907 1.771536 0.000000 16 N 2.141415 1.527665 2.160915 2.157361 2.164486 17 C 3.911990 3.818766 4.001775 4.629789 4.206601 18 N 4.549119 4.911584 5.144731 5.651842 5.289414 16 17 18 16 N 0.000000 17 C 2.508437 0.000000 18 N 3.504539 1.164596 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): 4.4404954 1.7293527 1.7080475 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 313.9014950130 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= 1.18D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.007181 0.015839 -0.013950 Rot= 0.999995 -0.001711 -0.002219 -0.001688 Ang= -0.37 deg. B after Tr= 0.033606 -0.079735 0.072728 Rot= 0.999870 0.008459 0.010913 0.008274 Ang= 1.84 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.390202743 A.U. after 11 cycles NFock= 11 Conv=0.64D-09 -V/T= 2.0104 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 -0.003712838 -0.005971356 -0.000209826 2 1 0.003008898 0.000300870 -0.000429941 3 1 0.000546165 -0.000053558 0.001304385 4 1 0.002628737 0.004172930 -0.002479796 5 6 -0.000263465 -0.004592997 0.011987538 6 6 -0.001522503 0.002192306 0.005533238 7 1 -0.002199009 0.000115805 -0.002298806 8 1 -0.000359602 0.002724716 -0.000705430 9 1 0.000822970 0.000351840 -0.004972710 10 1 0.000052236 -0.001225782 0.000087228 11 1 0.002443905 -0.001923710 -0.001900018 12 6 0.001510079 -0.002662058 -0.002688666 13 1 -0.002456011 -0.001798762 0.002183623 14 1 -0.003629136 0.000360249 0.002804736 15 1 0.000766562 -0.000826410 0.004073387 16 7 0.002104672 0.001059146 -0.000100168 17 6 -0.004535078 0.003109754 -0.002878933 18 7 0.004793420 0.004667017 -0.009309839 ------------------------------------------------------------------- Cartesian Forces: Max 0.011987538 RMS 0.003326625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013986029 RMS 0.002925654 Search for a local minimum. Step number 23 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 22 21 23 ITU= 0 -1 1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00046 0.00223 0.00240 0.00547 0.04303 Eigenvalues --- 0.04679 0.04944 0.05058 0.05340 0.05483 Eigenvalues --- 0.05640 0.05680 0.05698 0.05712 0.05774 Eigenvalues --- 0.05806 0.06711 0.14149 0.14443 0.14650 Eigenvalues --- 0.15469 0.15797 0.15978 0.15996 0.16000 Eigenvalues --- 0.16000 0.16002 0.16011 0.16120 0.18200 Eigenvalues --- 0.22657 0.28285 0.29919 0.30958 0.31758 Eigenvalues --- 0.31826 0.31852 0.31893 0.31905 0.31925 Eigenvalues --- 0.31926 0.31928 0.31941 0.32012 0.33345 Eigenvalues --- 0.34916 0.74213 1.54078 RFO step: Lambda=-1.20680937D-03 EMin= 4.58450295D-04 Quartic linear search produced a step of -0.01454. Iteration 1 RMS(Cart)= 0.02713764 RMS(Int)= 0.00053176 Iteration 2 RMS(Cart)= 0.00055744 RMS(Int)= 0.00001022 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06428 -0.00192 0.00006 -0.00195 -0.00189 2.06239 R2 2.06420 -0.00102 0.00006 -0.00128 -0.00122 2.06298 R3 2.07515 -0.00512 0.00004 -0.00369 -0.00364 2.07150 R4 2.86077 -0.00098 -0.00003 0.00067 0.00064 2.86141 R5 2.07240 -0.00219 0.00005 -0.00157 -0.00153 2.07087 R6 2.06888 -0.00137 0.00005 -0.00069 -0.00065 2.06823 R7 2.90279 -0.00673 0.00000 -0.01617 -0.01618 2.88662 R8 2.80371 -0.01399 0.00003 -0.00781 -0.00778 2.79593 R9 2.07274 -0.00454 0.00005 -0.00306 -0.00301 2.06973 R10 2.06202 -0.00058 0.00006 -0.00052 -0.00046 2.06156 R11 2.06654 -0.00246 0.00006 -0.00246 -0.00240 2.06413 R12 2.86295 -0.00162 -0.00003 -0.00098 -0.00101 2.86194 R13 2.06534 -0.00130 0.00004 -0.00219 -0.00214 2.06320 R14 2.05584 0.00142 0.00006 0.00013 0.00020 2.05604 R15 2.05681 0.00102 0.00006 0.00010 0.00016 2.05697 R16 2.88687 -0.00883 -0.00001 -0.00224 -0.00225 2.88462 R17 2.20077 -0.01139 -0.00006 0.00013 0.00007 2.20084 A1 1.91406 0.00122 -0.00002 0.00374 0.00371 1.91777 A2 1.90704 0.00229 0.00001 0.00506 0.00505 1.91209 A3 1.90878 -0.00258 0.00000 -0.00792 -0.00793 1.90085 A4 1.91748 0.00115 -0.00002 0.00259 0.00257 1.92005 A5 1.89950 0.00028 0.00004 -0.00174 -0.00170 1.89780 A6 1.91692 -0.00239 -0.00001 -0.00181 -0.00183 1.91509 A7 1.91088 0.00082 0.00005 -0.00139 -0.00136 1.90952 A8 1.89057 -0.00120 -0.00004 -0.00328 -0.00333 1.88725 A9 1.90332 0.00334 0.00015 0.00264 0.00280 1.90612 A10 1.89463 -0.00200 -0.00003 -0.00384 -0.00388 1.89074 A11 1.90359 0.00307 0.00018 0.00303 0.00321 1.90680 A12 1.96044 -0.00400 -0.00030 0.00268 0.00238 1.96282 A13 1.91565 0.00132 -0.00002 0.00347 0.00344 1.91910 A14 1.90712 0.00255 0.00001 0.00588 0.00588 1.91300 A15 1.91802 -0.00250 -0.00002 -0.00208 -0.00211 1.91591 A16 1.91323 0.00143 -0.00002 0.00416 0.00412 1.91735 A17 1.90232 0.00014 0.00005 -0.00269 -0.00266 1.89967 A18 1.90744 -0.00295 0.00001 -0.00880 -0.00880 1.89864 A19 1.89322 0.00378 0.00002 0.00087 0.00089 1.89411 A20 1.89931 0.00385 0.00002 -0.00005 -0.00003 1.89928 A21 1.91961 -0.00279 0.00000 0.00229 0.00229 1.92190 A22 1.90203 0.00407 0.00003 0.00187 0.00190 1.90393 A23 1.91988 -0.00445 -0.00003 -0.00141 -0.00144 1.91844 A24 1.92922 -0.00415 -0.00003 -0.00349 -0.00352 1.92570 A25 1.91609 0.00002 -0.00006 -0.00473 -0.00482 1.91127 A26 1.90833 0.00093 0.00000 -0.00213 -0.00219 1.90614 A27 1.91815 -0.00070 0.00003 0.00721 0.00724 1.92539 A28 1.92302 -0.00018 -0.00009 -0.00679 -0.00690 1.91612 A29 1.88468 -0.00009 0.00007 0.00121 0.00129 1.88597 A30 1.91349 0.00001 0.00005 0.00534 0.00539 1.91888 A31 3.08999 0.00272 -0.00018 0.01690 0.01672 3.10671 A32 3.16071 -0.00090 0.00011 -0.01189 -0.01178 3.14893 D1 2.94947 0.00073 -0.00022 0.04325 0.04303 2.99250 D2 0.83791 0.00037 -0.00007 0.05592 0.05585 0.89375 D3 -1.26319 0.00020 -0.00016 0.04622 0.04607 -1.21713 D4 -1.24301 0.00085 -0.00021 0.04205 0.04184 -1.20116 D5 2.92862 0.00048 -0.00007 0.05472 0.05466 2.98327 D6 0.82752 0.00032 -0.00015 0.04502 0.04488 0.87239 D7 0.85676 0.00098 -0.00022 0.04305 0.04284 0.89960 D8 -1.25480 0.00062 -0.00007 0.05573 0.05565 -1.19915 D9 2.92728 0.00045 -0.00016 0.04603 0.04587 2.97315 D10 3.05116 -0.00106 0.00003 0.01048 0.01052 3.06168 D11 -1.12934 -0.00001 -0.00006 0.00052 0.00047 -1.12887 D12 0.96010 -0.00016 -0.00001 0.00378 0.00378 0.96388 D13 0.97767 -0.00023 0.00002 0.01616 0.01616 0.99383 D14 3.08035 0.00081 -0.00008 0.00620 0.00612 3.08648 D15 -1.11339 0.00067 -0.00002 0.00945 0.00942 -1.10397 D16 -1.12871 -0.00019 0.00001 0.01326 0.01326 -1.11545 D17 0.97397 0.00085 -0.00009 0.00330 0.00322 0.97719 D18 3.06341 0.00071 -0.00003 0.00655 0.00652 3.06994 D19 1.13517 -0.00047 0.00007 -0.03933 -0.03925 1.09593 D20 -0.97217 -0.00097 0.00020 -0.02787 -0.02767 -0.99984 D21 -3.04406 -0.00075 0.00014 -0.02850 -0.02835 -3.07242 D22 -3.04807 -0.00030 0.00006 -0.03802 -0.03796 -3.08603 D23 1.12777 -0.00079 0.00019 -0.02656 -0.02638 1.10139 D24 -0.94412 -0.00058 0.00013 -0.02719 -0.02706 -0.97119 D25 -0.95747 -0.00024 0.00007 -0.03983 -0.03975 -0.99722 D26 -3.06482 -0.00074 0.00020 -0.02837 -0.02817 -3.09299 D27 1.14648 -0.00052 0.00014 -0.02900 -0.02886 1.11762 D28 -1.40272 0.00125 0.00001 0.04593 0.04594 -1.35678 D29 0.68704 0.00081 -0.00001 0.04511 0.04510 0.73214 D30 2.78248 0.00054 -0.00004 0.04071 0.04066 2.82315 D31 0.68153 0.00139 0.00001 0.04755 0.04757 0.72910 D32 2.77129 0.00095 0.00000 0.04673 0.04673 2.81802 D33 -1.41645 0.00068 -0.00004 0.04234 0.04229 -1.37416 D34 2.78278 0.00091 0.00001 0.04673 0.04675 2.82953 D35 -1.41065 0.00047 -0.00001 0.04592 0.04591 -1.36474 D36 0.68480 0.00020 -0.00004 0.04152 0.04147 0.72627 Item Value Threshold Converged? Maximum Force 0.013986 0.000450 NO RMS Force 0.002926 0.000300 NO Maximum Displacement 0.090772 0.001800 NO RMS Displacement 0.027149 0.001200 NO Predicted change in Energy=-6.342386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.049354 0.054328 1.339091 2 1 0 -3.826276 0.801762 1.169305 3 1 0 -2.897495 -0.535659 0.433207 4 1 0 -3.344381 -0.599843 2.167739 5 6 0 -0.715836 -0.265572 2.128559 6 6 0 -2.008843 1.752552 2.798248 7 1 0 0.232957 0.258061 2.291362 8 1 0 -0.592444 -1.001243 1.327683 9 1 0 -2.334966 1.221086 3.698673 10 1 0 -1.086311 2.298202 3.001541 11 1 0 -2.788854 2.447993 2.480373 12 6 0 -1.206497 1.486758 0.455932 13 1 0 -0.725680 0.774862 -0.217893 14 1 0 -2.017927 1.975481 -0.079317 15 1 0 -0.475537 2.235735 0.755212 16 7 0 -1.754883 0.761172 1.681869 17 6 0 -1.107847 -0.961424 3.374017 18 7 0 -1.456034 -1.500087 4.346116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091371 0.000000 3 H 1.091683 1.786944 0.000000 4 H 1.096193 1.787061 1.792325 0.000000 5 C 2.484131 3.425523 2.776113 2.650005 0.000000 6 C 2.468961 2.619259 3.408670 2.777583 2.488609 7 H 3.423725 4.246409 3.725918 3.680847 1.095858 8 H 2.674092 3.705884 2.515972 2.905164 1.094460 9 H 2.727508 2.966064 3.750448 2.584271 2.701294 10 H 3.413539 3.619921 4.231724 3.767329 2.733548 11 H 2.664585 2.346320 3.620064 3.113784 3.432872 12 C 2.495586 2.800244 2.636316 3.443071 2.471658 13 H 2.888396 3.396871 2.618811 3.799822 2.566795 14 H 2.601260 2.491345 2.709639 3.666202 3.404773 15 H 3.424031 3.668133 3.694616 4.273874 2.863628 16 N 1.514193 2.134253 2.132250 2.148240 1.527533 17 C 2.990339 3.919111 3.468787 2.566697 1.479543 18 N 3.741266 4.583522 4.280045 3.020202 2.643762 6 7 8 9 10 6 C 0.000000 7 H 2.741551 0.000000 8 H 3.428139 1.787684 0.000000 9 H 1.095252 3.082558 3.687374 0.000000 10 H 1.090929 2.531204 3.732565 1.790338 0.000000 11 H 1.092291 3.736692 4.248546 1.787615 1.786815 12 C 2.490150 2.636385 2.706873 3.443747 2.674511 13 H 3.420451 2.735403 2.358200 4.257746 3.579856 14 H 2.886201 3.692713 3.587832 3.865596 3.234771 15 H 2.599709 2.602482 3.289289 3.626424 2.328720 16 N 1.514474 2.139185 2.140753 2.148374 2.133303 17 C 2.917014 2.111170 2.110619 2.524791 3.280908 18 N 3.644332 3.188383 3.178926 2.931977 4.046180 11 12 13 14 15 11 H 0.000000 12 C 2.743390 0.000000 13 H 3.786382 1.091797 0.000000 14 H 2.714702 1.088008 1.769348 0.000000 15 H 2.893557 1.088502 1.773036 1.772890 0.000000 16 N 2.133557 1.526474 2.160681 2.155346 2.160961 17 C 3.904934 3.810321 4.007812 4.623762 4.180883 18 N 4.565604 4.910911 5.151600 5.655065 5.273740 16 17 18 16 N 0.000000 17 C 2.499872 0.000000 18 N 3.507252 1.164632 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): 4.4618160 1.7338379 1.7139043 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 314.4277396058 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= 1.15D-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= -0.002104 0.013000 -0.007409 Rot= 0.999999 -0.000844 -0.000462 -0.000994 Ang= -0.16 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.391212401 A.U. after 12 cycles NFock= 12 Conv=0.86D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002600024 -0.003295437 -0.001314246 2 1 0.001844482 0.000067913 -0.000491140 3 1 0.000176973 -0.000045861 0.000776611 4 1 0.002309030 0.003223590 -0.001989742 5 6 0.001765141 -0.005029597 0.009672086 6 6 -0.001443427 0.002803079 0.002834496 7 1 -0.001333820 -0.000233331 -0.001833914 8 1 0.000127826 0.001928133 -0.000373670 9 1 0.000751755 0.000318381 -0.004027440 10 1 -0.000099040 -0.000696152 0.000233143 11 1 0.001751033 -0.000972872 -0.001007355 12 6 0.000402006 -0.001955041 -0.001855298 13 1 -0.002129094 -0.002452403 0.001976363 14 1 -0.003422129 0.000424062 0.002764976 15 1 0.000676003 -0.000642666 0.003910564 16 7 0.000718919 0.000392805 0.000818865 17 6 -0.003707080 0.000878104 -0.000551280 18 7 0.004211447 0.005287293 -0.009543019 ------------------------------------------------------------------- Cartesian Forces: Max 0.009672086 RMS 0.002806349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011669886 RMS 0.002566929 Search for a local minimum. Step number 24 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 22 21 23 24 DE= -1.01D-03 DEPred=-6.34D-04 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.7838D-01 6.7179D-01 Trust test= 1.59D+00 RLast= 2.24D-01 DXMaxT set to 1.78D-01 ITU= 1 0 -1 1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00223 0.00241 0.00370 0.04279 Eigenvalues --- 0.04932 0.05026 0.05145 0.05470 0.05609 Eigenvalues --- 0.05659 0.05706 0.05728 0.05784 0.05828 Eigenvalues --- 0.05863 0.06364 0.14159 0.14341 0.14621 Eigenvalues --- 0.14885 0.15896 0.15973 0.15997 0.15999 Eigenvalues --- 0.16001 0.16011 0.16090 0.16097 0.17802 Eigenvalues --- 0.22812 0.27992 0.29600 0.30985 0.31701 Eigenvalues --- 0.31804 0.31852 0.31892 0.31903 0.31925 Eigenvalues --- 0.31926 0.31929 0.31938 0.32032 0.34341 Eigenvalues --- 0.37752 0.41214 1.46635 RFO step: Lambda=-2.40125162D-03 EMin= 4.86262743D-04 Quartic linear search produced a step of 1.94637. Iteration 1 RMS(Cart)= 0.08237001 RMS(Int)= 0.01972252 Iteration 2 RMS(Cart)= 0.02145678 RMS(Int)= 0.00058115 Iteration 3 RMS(Cart)= 0.00059092 RMS(Int)= 0.00007030 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00007030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06239 -0.00119 -0.00368 -0.00265 -0.00633 2.05606 R2 2.06298 -0.00060 -0.00238 -0.00331 -0.00569 2.05730 R3 2.07150 -0.00405 -0.00709 -0.00686 -0.01395 2.05756 R4 2.86141 -0.00077 0.00125 -0.00076 0.00049 2.86190 R5 2.07087 -0.00154 -0.00297 -0.00320 -0.00618 2.06470 R6 2.06823 -0.00101 -0.00126 -0.00255 -0.00380 2.06442 R7 2.88662 -0.00195 -0.03149 0.02030 -0.01118 2.87544 R8 2.79593 -0.01153 -0.01514 -0.02284 -0.03798 2.75796 R9 2.06973 -0.00369 -0.00586 -0.00659 -0.01245 2.05727 R10 2.06156 -0.00039 -0.00090 -0.00289 -0.00380 2.05776 R11 2.06413 -0.00158 -0.00468 -0.00323 -0.00791 2.05622 R12 2.86194 -0.00066 -0.00197 0.00106 -0.00091 2.86103 R13 2.06320 -0.00056 -0.00417 -0.00154 -0.00572 2.05748 R14 2.05604 0.00138 0.00038 0.00046 0.00084 2.05688 R15 2.05697 0.00109 0.00031 0.00083 0.00114 2.05811 R16 2.88462 -0.00926 -0.00438 -0.02047 -0.02485 2.85977 R17 2.20084 -0.01167 0.00014 -0.00375 -0.00361 2.19722 A1 1.91777 0.00054 0.00723 0.00094 0.00811 1.92588 A2 1.91209 0.00168 0.00983 0.00427 0.01398 1.92607 A3 1.90085 -0.00132 -0.01543 0.00296 -0.01256 1.88829 A4 1.92005 0.00094 0.00501 0.00394 0.00891 1.92896 A5 1.89780 0.00049 -0.00331 -0.00075 -0.00411 1.89370 A6 1.91509 -0.00237 -0.00356 -0.01147 -0.01512 1.89998 A7 1.90952 0.00009 -0.00264 -0.00921 -0.01204 1.89749 A8 1.88725 -0.00039 -0.00647 0.00015 -0.00643 1.88082 A9 1.90612 0.00246 0.00544 0.00209 0.00749 1.91360 A10 1.89074 -0.00098 -0.00756 -0.00215 -0.00978 1.88096 A11 1.90680 0.00214 0.00625 -0.00510 0.00119 1.90799 A12 1.96282 -0.00333 0.00463 0.01366 0.01829 1.98111 A13 1.91910 0.00094 0.00670 0.00267 0.00931 1.92841 A14 1.91300 0.00170 0.01144 0.00362 0.01495 1.92795 A15 1.91591 -0.00230 -0.00411 -0.00968 -0.01387 1.90204 A16 1.91735 0.00058 0.00801 0.00056 0.00848 1.92583 A17 1.89967 0.00045 -0.00517 -0.00152 -0.00677 1.89290 A18 1.89864 -0.00141 -0.01713 0.00429 -0.01294 1.88570 A19 1.89411 0.00387 0.00173 0.01749 0.01911 1.91322 A20 1.89928 0.00397 -0.00005 0.01988 0.01970 1.91898 A21 1.92190 -0.00330 0.00446 -0.01817 -0.01383 1.90807 A22 1.90393 0.00381 0.00370 0.01178 0.01521 1.91914 A23 1.91844 -0.00421 -0.00281 -0.01577 -0.01876 1.89968 A24 1.92570 -0.00386 -0.00686 -0.01408 -0.02114 1.90456 A25 1.91127 0.00045 -0.00938 0.01658 0.00712 1.91839 A26 1.90614 0.00087 -0.00427 0.00691 0.00246 1.90859 A27 1.92539 -0.00109 0.01409 -0.01920 -0.00510 1.92029 A28 1.91612 0.00039 -0.01342 0.01854 0.00504 1.92116 A29 1.88597 -0.00019 0.00252 -0.00518 -0.00260 1.88338 A30 1.91888 -0.00043 0.01050 -0.01746 -0.00696 1.91192 A31 3.10671 0.00166 0.03255 0.00190 0.03445 3.14116 A32 3.14893 -0.00017 -0.02293 0.01715 -0.00579 3.14314 D1 2.99250 0.00092 0.08376 -0.00233 0.08147 3.07397 D2 0.89375 -0.00036 0.10870 -0.03937 0.06933 0.96309 D3 -1.21713 0.00030 0.08966 -0.01012 0.07955 -1.13758 D4 -1.20116 0.00108 0.08144 0.00011 0.08157 -1.11959 D5 2.98327 -0.00020 0.10638 -0.03693 0.06944 3.05271 D6 0.87239 0.00046 0.08734 -0.00768 0.07966 0.95205 D7 0.89960 0.00111 0.08338 -0.00245 0.08092 0.98052 D8 -1.19915 -0.00018 0.10831 -0.03949 0.06879 -1.13036 D9 2.97315 0.00048 0.08928 -0.01024 0.07901 3.05216 D10 3.06168 -0.00124 0.02047 -0.01745 0.00303 3.06471 D11 -1.12887 0.00034 0.00092 0.01271 0.01369 -1.11517 D12 0.96388 -0.00007 0.00735 -0.00077 0.00662 0.97050 D13 0.99383 -0.00060 0.03146 -0.00539 0.02598 1.01981 D14 3.08648 0.00099 0.01191 0.02477 0.03664 3.12312 D15 -1.10397 0.00058 0.01834 0.01129 0.02957 -1.07440 D16 -1.11545 -0.00051 0.02581 -0.00619 0.01962 -1.09583 D17 0.97719 0.00108 0.00627 0.02397 0.03028 1.00747 D18 3.06994 0.00067 0.01270 0.01049 0.02321 3.09314 D19 1.09593 0.00027 -0.07639 0.03327 -0.04309 1.05284 D20 -0.99984 -0.00106 -0.05386 -0.00265 -0.05652 -1.05636 D21 -3.07242 -0.00080 -0.05519 0.00301 -0.05216 -3.12458 D22 -3.08603 0.00030 -0.07387 0.02973 -0.04414 -3.13017 D23 1.10139 -0.00103 -0.05135 -0.00620 -0.05757 1.04382 D24 -0.97119 -0.00076 -0.05267 -0.00053 -0.05321 -1.02440 D25 -0.99722 0.00044 -0.07737 0.03203 -0.04532 -1.04254 D26 -3.09299 -0.00089 -0.05484 -0.00389 -0.05875 3.13144 D27 1.11762 -0.00063 -0.05616 0.00177 -0.05439 1.06323 D28 -1.35678 0.00090 0.08942 0.16171 0.25116 -1.10562 D29 0.73214 0.00069 0.08778 0.16746 0.25525 0.98739 D30 2.82315 0.00080 0.07915 0.17663 0.25576 3.07891 D31 0.72910 0.00098 0.09259 0.16209 0.25465 0.98376 D32 2.81802 0.00078 0.09095 0.16784 0.25875 3.07677 D33 -1.37416 0.00088 0.08231 0.17701 0.25926 -1.11490 D34 2.82953 0.00055 0.09100 0.15765 0.24870 3.07823 D35 -1.36474 0.00035 0.08936 0.16340 0.25280 -1.11194 D36 0.72627 0.00045 0.08072 0.17257 0.25331 0.97958 Item Value Threshold Converged? Maximum Force 0.011670 0.000450 NO RMS Force 0.002567 0.000300 NO Maximum Displacement 0.439850 0.001800 NO RMS Displacement 0.099159 0.001200 NO Predicted change in Energy=-2.381595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.042520 0.036733 1.331329 2 1 0 -3.792443 0.781633 1.073392 3 1 0 -2.847811 -0.614553 0.480960 4 1 0 -3.367688 -0.545891 2.191751 5 6 0 -0.710720 -0.241046 2.146425 6 6 0 -2.037894 1.763898 2.784991 7 1 0 0.219641 0.305913 2.316768 8 1 0 -0.553637 -0.955984 1.335483 9 1 0 -2.411818 1.236009 3.660605 10 1 0 -1.110017 2.282972 3.020268 11 1 0 -2.782448 2.467558 2.418289 12 6 0 -1.216615 1.478085 0.470011 13 1 0 -0.958439 0.747112 -0.294481 14 1 0 -1.981753 2.151523 0.088204 15 1 0 -0.331714 2.044851 0.756146 16 7 0 -1.760161 0.760047 1.686208 17 6 0 -1.085479 -0.961239 3.359217 18 7 0 -1.384691 -1.533455 4.326150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088022 0.000000 3 H 1.088674 1.786796 0.000000 4 H 1.088812 1.787026 1.789355 0.000000 5 C 2.485726 3.419692 2.735039 2.674783 0.000000 6 C 2.470933 2.640617 3.409040 2.730460 2.487761 7 H 3.418369 4.227187 3.691438 3.689190 1.092590 8 H 2.679561 3.684817 2.471846 2.969891 1.092446 9 H 2.694731 2.967533 3.704701 2.499277 2.714436 10 H 3.410671 3.638648 4.226543 3.712948 2.700686 11 H 2.675450 2.381424 3.641005 3.078100 3.420892 12 C 2.480584 2.735691 2.653310 3.418769 2.453916 13 H 2.737023 3.147038 2.454622 3.695631 2.644966 14 H 2.672625 2.475034 2.924977 3.690768 3.402379 15 H 3.422257 3.697704 3.671362 4.241467 2.702193 16 N 1.514453 2.122777 2.127236 2.131945 1.521616 17 C 2.989697 3.948449 3.392694 2.596915 1.459447 18 N 3.766011 4.662331 4.215518 3.076234 2.622167 6 7 8 9 10 6 C 0.000000 7 H 2.727896 0.000000 8 H 3.420797 1.775743 0.000000 9 H 1.088662 3.097668 3.696466 0.000000 10 H 1.088921 2.484284 3.693088 1.789092 0.000000 11 H 1.088103 3.700750 4.226193 1.788136 1.787030 12 C 2.472918 2.616741 2.667072 3.415699 2.676382 13 H 3.417928 2.898474 2.391900 4.241938 3.656420 14 H 2.725081 3.635782 3.640305 3.712838 3.061732 15 H 2.665745 2.400716 3.064293 3.662914 2.405973 16 N 1.513993 2.126843 2.126846 2.132941 2.126430 17 C 2.943331 2.096595 2.092459 2.584164 3.261961 18 N 3.697889 3.161451 3.157248 3.027849 4.043005 11 12 13 14 15 11 H 0.000000 12 C 2.688248 0.000000 13 H 3.694058 1.088772 0.000000 14 H 2.484005 1.088454 1.779323 0.000000 15 H 2.991237 1.089104 1.783460 1.783298 0.000000 16 N 2.120520 1.513326 2.136834 2.130475 2.134525 17 C 3.939758 3.783518 4.035358 4.603490 4.047310 18 N 4.647770 4.895654 5.170388 5.647630 5.163135 16 17 18 16 N 0.000000 17 C 2.493387 0.000000 18 N 3.517161 1.162720 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): 4.4880963 1.7344236 1.7171720 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 315.3905571449 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= 0.006770 0.043864 -0.015172 Rot= 0.999982 -0.001778 -0.001488 -0.005553 Ang= -0.69 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.393375631 A.U. after 13 cycles NFock= 13 Conv=0.51D-09 -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 0.002090729 0.000667282 -0.000401621 2 1 -0.000943439 0.000323461 -0.000704787 3 1 -0.000484240 -0.001133452 -0.000743751 4 1 -0.000542398 -0.000235389 0.000561113 5 6 0.003780577 -0.002044011 -0.000611780 6 6 0.000927798 -0.000671513 -0.001341918 7 1 0.000722874 0.000566090 -0.000440144 8 1 0.000599981 0.000270317 -0.001451201 9 1 -0.000352234 -0.000093945 0.000588191 10 1 0.000420460 0.000851738 0.001000053 11 1 -0.000500774 0.001107746 0.000129812 12 6 -0.000431257 -0.000621132 0.000262738 13 1 -0.000223649 -0.001428861 -0.000447652 14 1 -0.001106840 0.000623664 0.000639705 15 1 0.000521223 0.000401502 0.000696174 16 7 -0.001663003 -0.000223436 0.002040356 17 6 -0.004376548 -0.002003874 0.006337488 18 7 0.001560742 0.003643814 -0.006112774 ------------------------------------------------------------------- Cartesian Forces: Max 0.006337488 RMS 0.001763205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007278481 RMS 0.001306830 Search for a local minimum. Step number 25 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 DE= -2.16D-03 DEPred=-2.38D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 8.21D-01 DXNew= 3.0000D-01 2.4617D+00 Trust test= 9.08D-01 RLast= 8.21D-01 DXMaxT set to 3.00D-01 ITU= 1 1 0 -1 1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00224 0.00227 0.00325 0.04367 Eigenvalues --- 0.04958 0.05045 0.05158 0.05355 0.05686 Eigenvalues --- 0.05844 0.05852 0.05862 0.05889 0.05935 Eigenvalues --- 0.05968 0.06285 0.13868 0.14247 0.14586 Eigenvalues --- 0.15715 0.15897 0.15968 0.15997 0.16000 Eigenvalues --- 0.16003 0.16024 0.16083 0.16129 0.17578 Eigenvalues --- 0.24240 0.27156 0.30195 0.30982 0.31750 Eigenvalues --- 0.31801 0.31851 0.31887 0.31902 0.31925 Eigenvalues --- 0.31926 0.31930 0.31936 0.32026 0.33968 Eigenvalues --- 0.35094 0.39655 1.42225 RFO step: Lambda=-6.71913695D-04 EMin= 7.76559192D-04 Quartic linear search produced a step of 0.10027. Iteration 1 RMS(Cart)= 0.04930288 RMS(Int)= 0.00142588 Iteration 2 RMS(Cart)= 0.00161083 RMS(Int)= 0.00001589 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00001584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05606 0.00104 -0.00063 0.00153 0.00090 2.05696 R2 2.05730 0.00117 -0.00057 0.00210 0.00153 2.05883 R3 2.05756 0.00073 -0.00140 0.00065 -0.00075 2.05681 R4 2.86190 0.00038 0.00005 0.00107 0.00112 2.86302 R5 2.06470 0.00083 -0.00062 0.00029 -0.00033 2.06437 R6 2.06442 0.00099 -0.00038 0.00103 0.00065 2.06507 R7 2.87544 0.00060 -0.00112 -0.00008 -0.00120 2.87424 R8 2.75796 0.00010 -0.00381 0.00137 -0.00244 2.75551 R9 2.05727 0.00064 -0.00125 0.00030 -0.00095 2.05632 R10 2.05776 0.00098 -0.00038 0.00173 0.00135 2.05911 R11 2.05622 0.00101 -0.00079 0.00141 0.00062 2.05684 R12 2.86103 0.00097 -0.00009 0.00273 0.00264 2.86367 R13 2.05748 0.00122 -0.00057 0.00216 0.00159 2.05907 R14 2.05688 0.00094 0.00008 0.00053 0.00062 2.05749 R15 2.05811 0.00082 0.00011 0.00031 0.00043 2.05853 R16 2.85977 -0.00186 -0.00249 -0.00151 -0.00400 2.85577 R17 2.19722 -0.00728 -0.00036 -0.00422 -0.00459 2.19264 A1 1.92588 -0.00070 0.00081 -0.00315 -0.00234 1.92355 A2 1.92607 -0.00035 0.00140 -0.00145 -0.00005 1.92602 A3 1.88829 0.00055 -0.00126 0.00043 -0.00084 1.88745 A4 1.92896 -0.00052 0.00089 -0.00211 -0.00122 1.92774 A5 1.89370 0.00105 -0.00041 0.00525 0.00484 1.89853 A6 1.89998 0.00003 -0.00152 0.00126 -0.00026 1.89971 A7 1.89749 -0.00017 -0.00121 0.00146 0.00024 1.89772 A8 1.88082 0.00087 -0.00064 0.00363 0.00295 1.88377 A9 1.91360 0.00271 0.00075 0.01174 0.01244 1.92604 A10 1.88096 0.00049 -0.00098 0.00201 0.00099 1.88196 A11 1.90799 0.00299 0.00012 0.01539 0.01546 1.92345 A12 1.98111 -0.00677 0.00183 -0.03351 -0.03173 1.94938 A13 1.92841 -0.00064 0.00093 -0.00305 -0.00212 1.92628 A14 1.92795 -0.00042 0.00150 -0.00193 -0.00044 1.92751 A15 1.90204 -0.00003 -0.00139 0.00096 -0.00044 1.90160 A16 1.92583 -0.00082 0.00085 -0.00337 -0.00253 1.92330 A17 1.89290 0.00126 -0.00068 0.00604 0.00536 1.89826 A18 1.88570 0.00072 -0.00130 0.00167 0.00037 1.88606 A19 1.91322 0.00098 0.00192 0.00440 0.00629 1.91951 A20 1.91898 0.00081 0.00197 0.00506 0.00702 1.92600 A21 1.90807 -0.00087 -0.00139 -0.00272 -0.00413 1.90394 A22 1.91914 0.00057 0.00153 0.00010 0.00157 1.92071 A23 1.89968 -0.00123 -0.00188 -0.00629 -0.00821 1.89147 A24 1.90456 -0.00030 -0.00212 -0.00072 -0.00287 1.90169 A25 1.91839 -0.00001 0.00071 -0.00208 -0.00138 1.91701 A26 1.90859 0.00057 0.00025 0.00543 0.00568 1.91427 A27 1.92029 -0.00067 -0.00051 -0.00381 -0.00433 1.91596 A28 1.92116 -0.00015 0.00051 -0.00026 0.00024 1.92140 A29 1.88338 0.00031 -0.00026 -0.00088 -0.00114 1.88224 A30 1.91192 -0.00006 -0.00070 0.00149 0.00079 1.91271 A31 3.14116 -0.00070 0.00345 -0.01882 -0.01537 3.12579 A32 3.14314 0.00011 -0.00058 0.00156 0.00098 3.14412 D1 3.07397 0.00023 0.00817 0.08298 0.09115 -3.11807 D2 0.96309 0.00005 0.00695 0.08117 0.08812 1.05121 D3 -1.13758 0.00018 0.00798 0.07829 0.08628 -1.05130 D4 -1.11959 0.00029 0.00818 0.08245 0.09062 -1.02897 D5 3.05271 0.00012 0.00696 0.08063 0.08759 3.14030 D6 0.95205 0.00025 0.00799 0.07776 0.08575 1.03780 D7 0.98052 0.00031 0.00811 0.08375 0.09186 1.07237 D8 -1.13036 0.00013 0.00690 0.08193 0.08883 -1.04154 D9 3.05216 0.00026 0.00792 0.07906 0.08698 3.13914 D10 3.06471 0.00000 0.00030 0.05217 0.05247 3.11718 D11 -1.11517 0.00061 0.00137 0.05742 0.05878 -1.05639 D12 0.97050 0.00064 0.00066 0.05854 0.05919 1.02969 D13 1.01981 -0.00051 0.00261 0.04750 0.05011 1.06993 D14 3.12312 0.00010 0.00367 0.05274 0.05642 -3.10364 D15 -1.07440 0.00013 0.00297 0.05386 0.05684 -1.01756 D16 -1.09583 -0.00031 0.00197 0.04803 0.05000 -1.04583 D17 1.00747 0.00030 0.00304 0.05327 0.05631 1.06378 D18 3.09314 0.00032 0.00233 0.05440 0.05672 -3.13332 D19 1.05284 0.00011 -0.00432 -0.04331 -0.04764 1.00520 D20 -1.05636 -0.00014 -0.00567 -0.04403 -0.04970 -1.10606 D21 -3.12458 -0.00039 -0.00523 -0.04371 -0.04893 3.10968 D22 -3.13017 0.00008 -0.00443 -0.04285 -0.04728 3.10574 D23 1.04382 -0.00018 -0.00577 -0.04357 -0.04934 0.99448 D24 -1.02440 -0.00043 -0.00534 -0.04324 -0.04857 -1.07297 D25 -1.04254 0.00021 -0.00454 -0.04252 -0.04706 -1.08961 D26 3.13144 -0.00004 -0.00589 -0.04323 -0.04913 3.08232 D27 1.06323 -0.00029 -0.00545 -0.04291 -0.04836 1.01487 D28 -1.10562 0.00039 0.02518 -0.01757 0.00761 -1.09801 D29 0.98739 0.00017 0.02559 -0.02285 0.00274 0.99014 D30 3.07891 0.00014 0.02565 -0.02283 0.00281 3.08172 D31 0.98376 0.00033 0.02553 -0.01760 0.00793 0.99168 D32 3.07677 0.00011 0.02594 -0.02288 0.00306 3.07983 D33 -1.11490 0.00008 0.02600 -0.02286 0.00313 -1.11177 D34 3.07823 0.00011 0.02494 -0.02166 0.00328 3.08152 D35 -1.11194 -0.00011 0.02535 -0.02694 -0.00158 -1.11352 D36 0.97958 -0.00014 0.02540 -0.02692 -0.00151 0.97807 Item Value Threshold Converged? Maximum Force 0.007278 0.000450 NO RMS Force 0.001307 0.000300 NO Maximum Displacement 0.151955 0.001800 NO RMS Displacement 0.049408 0.001200 NO Predicted change in Energy=-3.981258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.031869 0.023918 1.352735 2 1 0 -3.764878 0.753660 1.013619 3 1 0 -2.822473 -0.694964 0.561321 4 1 0 -3.390356 -0.486258 2.244842 5 6 0 -0.688763 -0.227671 2.139648 6 6 0 -2.021894 1.770256 2.790910 7 1 0 0.224423 0.333211 2.351477 8 1 0 -0.496267 -0.910732 1.308650 9 1 0 -2.425155 1.249533 3.657119 10 1 0 -1.086353 2.266142 3.048132 11 1 0 -2.740810 2.495865 2.414964 12 6 0 -1.234429 1.476424 0.465097 13 1 0 -0.986438 0.739372 -0.298128 14 1 0 -2.014809 2.142042 0.099857 15 1 0 -0.350420 2.051605 0.737740 16 7 0 -1.753096 0.762269 1.691768 17 6 0 -1.109921 -0.975079 3.318725 18 7 0 -1.462698 -1.565430 4.253239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088497 0.000000 3 H 1.089484 1.786397 0.000000 4 H 1.088415 1.787057 1.788937 0.000000 5 C 2.484486 3.419567 2.694846 2.715978 0.000000 6 C 2.477518 2.688908 3.418963 2.694946 2.488593 7 H 3.420027 4.228613 3.680405 3.708036 1.092415 8 H 2.702737 3.679818 2.452812 3.071219 1.092787 9 H 2.679630 3.004803 3.677349 2.437029 2.738596 10 H 3.418621 3.687999 4.238689 3.678234 2.683752 11 H 2.706209 2.459220 3.691078 3.056781 3.421162 12 C 2.475574 2.688203 2.691852 3.415792 2.450676 13 H 2.724153 3.072559 2.483344 3.707788 2.639419 14 H 2.662811 2.413568 2.985611 3.660745 3.396275 15 H 3.417587 3.663236 3.699434 4.237135 2.697206 16 N 1.515046 2.123023 2.131902 2.131978 1.520981 17 C 2.925234 3.918016 3.258002 2.567597 1.458155 18 N 3.660772 4.601451 4.029512 2.985655 2.618366 6 7 8 9 10 6 C 0.000000 7 H 2.702618 0.000000 8 H 3.422328 1.776029 0.000000 9 H 1.088159 3.092670 3.728627 0.000000 10 H 1.089634 2.437147 3.669676 1.787945 0.000000 11 H 1.088432 3.670656 4.226915 1.787717 1.786309 12 C 2.473023 2.644544 2.637229 3.414427 2.705115 13 H 3.417170 2.941353 2.354749 4.239593 3.679465 14 H 2.716623 3.654562 3.617537 3.690402 3.093501 15 H 2.662422 2.426411 3.020372 3.670234 2.434242 16 N 1.515389 2.128354 2.127282 2.133470 2.132112 17 C 2.940604 2.104202 2.102645 2.606386 3.252582 18 N 3.684822 3.172998 3.167527 3.034090 4.034212 11 12 13 14 15 11 H 0.000000 12 C 2.666538 0.000000 13 H 3.677494 1.089613 0.000000 14 H 2.451936 1.088779 1.784214 0.000000 15 H 2.953712 1.089330 1.788714 1.784731 0.000000 16 N 2.122251 1.511210 2.132598 2.122839 2.130741 17 C 3.940056 3.764115 4.004525 4.571256 4.049586 18 N 4.637558 4.863641 5.123854 5.594708 5.165156 16 17 18 16 N 0.000000 17 C 2.465572 0.000000 18 N 3.473277 1.160294 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): 4.4787266 1.7610551 1.7452525 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 316.1945785468 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= -0.004158 0.010581 -0.013588 Rot= 0.999984 -0.004512 0.001564 0.003035 Ang= -0.65 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.393639022 A.U. after 13 cycles NFock= 13 Conv=0.49D-09 -V/T= 2.0098 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 0.001057050 0.001509954 -0.000237728 2 1 -0.000800564 0.000331583 -0.000238065 3 1 -0.000069389 -0.000418624 -0.000524866 4 1 -0.000424526 -0.000591718 0.000326658 5 6 0.000905699 -0.000778082 0.000446622 6 6 0.000253538 -0.000735134 -0.001796170 7 1 0.000735289 0.000412380 -0.000008522 8 1 0.000204049 -0.000341902 -0.000374753 9 1 -0.000247769 -0.000313542 0.000871074 10 1 0.000298534 0.000448222 0.000127675 11 1 -0.000752032 0.000676760 0.000136883 12 6 -0.000826161 -0.000063933 0.000459222 13 1 -0.000163581 -0.000279283 -0.000490713 14 1 -0.000159406 0.000670936 -0.000251893 15 1 0.000698590 0.000247618 -0.000033134 16 7 -0.000727669 0.000118584 0.000169867 17 6 -0.000443337 -0.001970289 0.002704411 18 7 0.000461685 0.001076471 -0.001286569 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704411 RMS 0.000762689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002783234 RMS 0.000534061 Search for a local minimum. Step number 26 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 25 26 DE= -2.63D-04 DEPred=-3.98D-04 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 5.0454D-01 1.0457D+00 Trust test= 6.62D-01 RLast= 3.49D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 -1 1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00216 0.00279 0.00407 0.04392 Eigenvalues --- 0.05013 0.05069 0.05137 0.05558 0.05669 Eigenvalues --- 0.05832 0.05844 0.05872 0.05922 0.05939 Eigenvalues --- 0.05966 0.06222 0.13663 0.14241 0.14537 Eigenvalues --- 0.15069 0.15894 0.15966 0.15988 0.15999 Eigenvalues --- 0.16003 0.16043 0.16085 0.16094 0.17510 Eigenvalues --- 0.22025 0.27200 0.29999 0.31033 0.31730 Eigenvalues --- 0.31817 0.31851 0.31889 0.31911 0.31926 Eigenvalues --- 0.31928 0.31934 0.31946 0.32019 0.34772 Eigenvalues --- 0.36034 0.38933 1.36665 RFO step: Lambda=-3.79213367D-04 EMin= 8.94872914D-04 Quartic linear search produced a step of -0.20837. Iteration 1 RMS(Cart)= 0.05668498 RMS(Int)= 0.00334002 Iteration 2 RMS(Cart)= 0.00344782 RMS(Int)= 0.00001122 Iteration 3 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05696 0.00084 -0.00019 0.00320 0.00302 2.05998 R2 2.05883 0.00064 -0.00032 0.00299 0.00267 2.06150 R3 2.05681 0.00069 0.00016 0.00401 0.00417 2.06098 R4 2.86302 -0.00005 -0.00023 0.00122 0.00098 2.86401 R5 2.06437 0.00082 0.00007 0.00247 0.00254 2.06690 R6 2.06507 0.00054 -0.00013 0.00222 0.00208 2.06715 R7 2.87424 0.00278 0.00025 0.01009 0.01034 2.88458 R8 2.75551 0.00160 0.00051 0.01192 0.01243 2.76794 R9 2.05632 0.00094 0.00020 0.00420 0.00440 2.06072 R10 2.05911 0.00049 -0.00028 0.00255 0.00227 2.06137 R11 2.05684 0.00090 -0.00013 0.00332 0.00319 2.06003 R12 2.86367 -0.00035 -0.00055 0.00020 -0.00035 2.86332 R13 2.05907 0.00050 -0.00033 0.00332 0.00299 2.06206 R14 2.05749 0.00061 -0.00013 0.00187 0.00174 2.05924 R15 2.05853 0.00069 -0.00009 0.00195 0.00186 2.06039 R16 2.85577 0.00037 0.00083 -0.00320 -0.00237 2.85341 R17 2.19264 -0.00172 0.00096 -0.00209 -0.00114 2.19150 A1 1.92355 -0.00026 0.00049 -0.00524 -0.00476 1.91879 A2 1.92602 -0.00033 0.00001 -0.00661 -0.00662 1.91939 A3 1.88745 0.00038 0.00018 0.00517 0.00533 1.89278 A4 1.92774 -0.00031 0.00025 -0.00471 -0.00448 1.92326 A5 1.89853 0.00010 -0.00101 0.00431 0.00329 1.90182 A6 1.89971 0.00046 0.00005 0.00765 0.00768 1.90740 A7 1.89772 -0.00011 -0.00005 0.00240 0.00235 1.90007 A8 1.88377 -0.00023 -0.00061 0.00007 -0.00055 1.88322 A9 1.92604 -0.00030 -0.00259 0.00381 0.00121 1.92725 A10 1.88196 0.00007 -0.00021 0.00092 0.00072 1.88267 A11 1.92345 -0.00014 -0.00322 0.00830 0.00509 1.92853 A12 1.94938 0.00069 0.00661 -0.01534 -0.00873 1.94065 A13 1.92628 -0.00017 0.00044 -0.00434 -0.00391 1.92237 A14 1.92751 -0.00034 0.00009 -0.00621 -0.00613 1.92137 A15 1.90160 0.00011 0.00009 0.00468 0.00476 1.90637 A16 1.92330 -0.00030 0.00053 -0.00463 -0.00412 1.91918 A17 1.89826 0.00016 -0.00112 0.00558 0.00445 1.90271 A18 1.88606 0.00057 -0.00008 0.00543 0.00534 1.89140 A19 1.91951 -0.00018 -0.00131 -0.00054 -0.00185 1.91766 A20 1.92600 -0.00009 -0.00146 0.00087 -0.00060 1.92541 A21 1.90394 -0.00003 0.00086 -0.00122 -0.00036 1.90358 A22 1.92071 -0.00026 -0.00033 -0.00294 -0.00326 1.91744 A23 1.89147 0.00038 0.00171 -0.00059 0.00112 1.89259 A24 1.90169 0.00018 0.00060 0.00446 0.00506 1.90675 A25 1.91701 0.00051 0.00029 0.00410 0.00437 1.92138 A26 1.91427 -0.00001 -0.00118 0.00593 0.00473 1.91900 A27 1.91596 -0.00053 0.00090 -0.00755 -0.00664 1.90932 A28 1.92140 -0.00023 -0.00005 0.00126 0.00118 1.92259 A29 1.88224 0.00026 0.00024 -0.00138 -0.00114 1.88110 A30 1.91271 0.00001 -0.00017 -0.00256 -0.00271 1.91000 A31 3.12579 -0.00011 0.00320 -0.00981 -0.00661 3.11918 A32 3.14412 0.00049 -0.00020 0.00414 0.00394 3.14806 D1 -3.11807 -0.00012 -0.01899 0.00526 -0.01372 -3.13179 D2 1.05121 -0.00015 -0.01836 -0.00268 -0.02105 1.03016 D3 -1.05130 0.00018 -0.01798 0.00148 -0.01650 -1.06780 D4 -1.02897 -0.00016 -0.01888 0.00442 -0.01446 -1.04343 D5 3.14030 -0.00019 -0.01825 -0.00352 -0.02179 3.11852 D6 1.03780 0.00014 -0.01787 0.00064 -0.01723 1.02056 D7 1.07237 -0.00021 -0.01914 0.00581 -0.01332 1.05905 D8 -1.04154 -0.00023 -0.01851 -0.00213 -0.02065 -1.06219 D9 3.13914 0.00010 -0.01812 0.00203 -0.01610 3.12304 D10 3.11718 -0.00028 -0.01093 -0.00340 -0.01433 3.10285 D11 -1.05639 -0.00012 -0.01225 0.00740 -0.00485 -1.06124 D12 1.02969 -0.00009 -0.01233 0.00420 -0.00814 1.02156 D13 1.06993 -0.00007 -0.01044 -0.00674 -0.01718 1.05274 D14 -3.10364 0.00009 -0.01176 0.00406 -0.00770 -3.11134 D15 -1.01756 0.00012 -0.01184 0.00086 -0.01099 -1.02855 D16 -1.04583 -0.00038 -0.01042 -0.00817 -0.01858 -1.06441 D17 1.06378 -0.00021 -0.01173 0.00263 -0.00910 1.05469 D18 -3.13332 -0.00018 -0.01182 -0.00057 -0.01238 3.13748 D19 1.00520 0.00050 0.00993 0.05098 0.06091 1.06611 D20 -1.10606 0.00002 0.01036 0.04129 0.05165 -1.05442 D21 3.10968 -0.00016 0.01020 0.04378 0.05397 -3.11954 D22 3.10574 0.00045 0.00985 0.05183 0.06169 -3.11576 D23 0.99448 -0.00002 0.01028 0.04215 0.05243 1.04690 D24 -1.07297 -0.00020 0.01012 0.04464 0.05475 -1.01822 D25 -1.08961 0.00051 0.00981 0.05258 0.06239 -1.02721 D26 3.08232 0.00004 0.01024 0.04290 0.05313 3.13545 D27 1.01487 -0.00014 0.01008 0.04539 0.05546 1.07033 D28 -1.09801 -0.00009 -0.00159 0.14725 0.14567 -0.95234 D29 0.99014 0.00037 -0.00057 0.14704 0.14647 1.13661 D30 3.08172 0.00025 -0.00059 0.14626 0.14567 -3.05579 D31 0.99168 -0.00010 -0.00165 0.14554 0.14389 1.13557 D32 3.07983 0.00036 -0.00064 0.14532 0.14469 -3.05867 D33 -1.11177 0.00024 -0.00065 0.14455 0.14389 -0.96788 D34 3.08152 -0.00008 -0.00068 0.14423 0.14355 -3.05812 D35 -1.11352 0.00038 0.00033 0.14402 0.14435 -0.96917 D36 0.97807 0.00026 0.00032 0.14324 0.14355 1.12161 Item Value Threshold Converged? Maximum Force 0.002783 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.241011 0.001800 NO RMS Displacement 0.056661 0.001200 NO Predicted change in Energy=-2.498875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.023881 0.015010 1.335856 2 1 0 -3.767041 0.740898 1.005548 3 1 0 -2.808726 -0.689508 0.531231 4 1 0 -3.388348 -0.517491 2.215095 5 6 0 -0.679024 -0.226332 2.147950 6 6 0 -2.033463 1.767805 2.787287 7 1 0 0.231765 0.341955 2.357274 8 1 0 -0.483672 -0.915763 1.321440 9 1 0 -2.388192 1.244299 3.675694 10 1 0 -1.115468 2.311946 3.013363 11 1 0 -2.797201 2.458715 2.429914 12 6 0 -1.231299 1.475802 0.470050 13 1 0 -1.113975 0.756578 -0.342147 14 1 0 -1.952906 2.241229 0.185701 15 1 0 -0.273235 1.939483 0.706471 16 7 0 -1.752417 0.758758 1.692447 17 6 0 -1.107363 -0.962508 3.339593 18 7 0 -1.471760 -1.536710 4.278950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090093 0.000000 3 H 1.090898 1.785891 0.000000 4 H 1.090621 1.786044 1.789120 0.000000 5 C 2.493210 3.431685 2.713659 2.725750 0.000000 6 C 2.481909 2.689688 3.424794 2.717663 2.493961 7 H 3.427743 4.239902 3.693635 3.723450 1.093757 8 H 2.705403 3.691182 2.466069 3.065025 1.093891 9 H 2.718473 3.047017 3.715388 2.497512 2.723603 10 H 3.425199 3.678363 4.246980 3.716037 2.717035 11 H 2.687014 2.433167 3.676472 3.041941 3.431567 12 C 2.469187 2.693850 2.679662 3.416322 2.453083 13 H 2.648275 2.975783 2.392935 3.651782 2.712173 14 H 2.725049 2.492835 3.072627 3.713417 3.400302 15 H 3.415520 3.705770 3.656641 4.244596 2.633113 16 N 1.515566 2.128582 2.135811 2.139683 1.526452 17 C 2.939991 3.927244 3.294854 2.581749 1.464732 18 N 3.671337 4.601192 4.068246 2.995265 2.624248 6 7 8 9 10 6 C 0.000000 7 H 2.710944 0.000000 8 H 3.428133 1.779510 0.000000 9 H 1.090485 3.068653 3.719621 0.000000 10 H 1.090832 2.475147 3.698632 1.788401 0.000000 11 H 1.090122 3.696022 4.238895 1.787194 1.786107 12 C 2.469478 2.643440 2.646392 3.415868 2.679738 13 H 3.414879 3.044635 2.441624 4.243177 3.698462 14 H 2.645538 3.618806 3.662670 3.655598 2.949912 15 H 2.730874 2.352078 2.928293 3.711147 2.483916 16 N 1.515202 2.133705 2.133396 2.138511 2.136098 17 C 2.935526 2.111833 2.112845 2.573613 3.290674 18 N 3.668840 3.181858 3.179427 2.989611 4.067039 11 12 13 14 15 11 H 0.000000 12 C 2.694297 0.000000 13 H 3.662628 1.091197 0.000000 14 H 2.407618 1.089702 1.785110 0.000000 15 H 3.100042 1.090312 1.790449 1.784250 0.000000 16 N 2.127272 1.509957 2.132414 2.123252 2.134066 17 C 3.922733 3.767624 4.063313 4.574484 4.006326 18 N 4.597733 4.862177 5.171240 5.590975 5.126693 16 17 18 16 N 0.000000 17 C 2.468185 0.000000 18 N 3.469573 1.159692 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4633531 1.7591523 1.7442371 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 315.8481886366 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= 1.11D-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= 0.019569 -0.007233 0.024362 Rot= 0.999993 0.002581 0.002168 -0.001330 Ang= 0.42 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.393599906 A.U. after 13 cycles NFock= 13 Conv=0.45D-09 -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 -0.000915889 0.000141007 0.000701979 2 1 0.000524756 0.000321225 -0.000062942 3 1 0.000409206 0.000222678 0.000408050 4 1 0.000700177 0.000524985 -0.000123580 5 6 -0.001821307 -0.001365887 0.003079527 6 6 -0.000582682 -0.000110630 0.000655971 7 1 -0.000331281 -0.000140261 0.000051119 8 1 -0.000058390 0.000138850 0.000303662 9 1 0.000196174 -0.000169238 -0.000672447 10 1 0.000118995 -0.000411124 -0.000417290 11 1 0.000175851 -0.000359185 -0.000235009 12 6 -0.000320665 0.000381979 -0.001537130 13 1 0.000420423 0.000326935 0.000550022 14 1 -0.000137442 -0.000183058 -0.000340826 15 1 -0.000152757 0.000256051 0.000264711 16 7 0.000248372 -0.000160560 -0.000135719 17 6 0.001353869 0.000314899 -0.002403086 18 7 0.000172591 0.000271335 -0.000087011 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079527 RMS 0.000759322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002767842 RMS 0.000551122 Search for a local minimum. Step number 27 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 25 26 27 DE= 3.91D-05 DEPred=-2.50D-04 R=-1.57D-01 Trust test=-1.57D-01 RLast= 4.71D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 -1 1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00200 0.00371 0.00403 0.04548 Eigenvalues --- 0.04965 0.05062 0.05108 0.05602 0.05642 Eigenvalues --- 0.05776 0.05779 0.05833 0.05870 0.05916 Eigenvalues --- 0.05930 0.06155 0.12758 0.14258 0.14516 Eigenvalues --- 0.15624 0.15935 0.15965 0.15983 0.16001 Eigenvalues --- 0.16007 0.16062 0.16082 0.16240 0.17409 Eigenvalues --- 0.20938 0.27265 0.31019 0.31513 0.31738 Eigenvalues --- 0.31815 0.31853 0.31899 0.31911 0.31926 Eigenvalues --- 0.31931 0.31934 0.31984 0.32142 0.34518 Eigenvalues --- 0.35954 0.38704 1.31987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-6.39465478D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45681 0.54319 Iteration 1 RMS(Cart)= 0.03085602 RMS(Int)= 0.00107547 Iteration 2 RMS(Cart)= 0.00110847 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 -0.00012 -0.00164 0.00089 -0.00075 2.05923 R2 2.06150 -0.00036 -0.00145 0.00039 -0.00106 2.06044 R3 2.06098 -0.00059 -0.00226 0.00006 -0.00220 2.05877 R4 2.86401 -0.00141 -0.00053 -0.00167 -0.00221 2.86180 R5 2.06690 -0.00034 -0.00138 0.00073 -0.00065 2.06625 R6 2.06715 -0.00033 -0.00113 0.00039 -0.00074 2.06641 R7 2.88458 0.00031 -0.00562 0.00464 -0.00097 2.88360 R8 2.76794 -0.00277 -0.00675 -0.00277 -0.00952 2.75842 R9 2.06072 -0.00053 -0.00239 0.00050 -0.00188 2.05883 R10 2.06137 -0.00019 -0.00123 0.00037 -0.00086 2.06051 R11 2.06003 -0.00027 -0.00174 0.00078 -0.00096 2.05908 R12 2.86332 -0.00117 0.00019 -0.00183 -0.00164 2.86167 R13 2.06206 -0.00058 -0.00163 -0.00014 -0.00177 2.06030 R14 2.05924 0.00005 -0.00095 0.00092 -0.00003 2.05921 R15 2.06039 0.00003 -0.00101 0.00094 -0.00007 2.06033 R16 2.85341 0.00117 0.00129 0.00211 0.00339 2.85680 R17 2.19150 -0.00026 0.00062 -0.00091 -0.00029 2.19121 A1 1.91879 0.00053 0.00259 0.00056 0.00315 1.92193 A2 1.91939 0.00069 0.00360 0.00102 0.00462 1.92402 A3 1.89278 -0.00059 -0.00289 -0.00029 -0.00318 1.88960 A4 1.92326 0.00052 0.00243 -0.00005 0.00238 1.92564 A5 1.90182 -0.00042 -0.00178 -0.00045 -0.00223 1.89958 A6 1.90740 -0.00077 -0.00417 -0.00081 -0.00498 1.90241 A7 1.90007 0.00004 -0.00127 -0.00095 -0.00224 1.89783 A8 1.88322 -0.00037 0.00030 -0.00253 -0.00223 1.88099 A9 1.92725 -0.00064 -0.00066 0.00016 -0.00049 1.92676 A10 1.88267 -0.00030 -0.00039 -0.00142 -0.00181 1.88086 A11 1.92853 -0.00086 -0.00276 0.00080 -0.00196 1.92657 A12 1.94065 0.00211 0.00474 0.00375 0.00849 1.94914 A13 1.92237 0.00055 0.00212 0.00049 0.00261 1.92498 A14 1.92137 0.00044 0.00333 0.00013 0.00346 1.92483 A15 1.90637 -0.00052 -0.00259 -0.00145 -0.00404 1.90233 A16 1.91918 0.00049 0.00224 0.00063 0.00287 1.92205 A17 1.90271 -0.00066 -0.00242 -0.00059 -0.00301 1.89970 A18 1.89140 -0.00032 -0.00290 0.00078 -0.00212 1.88929 A19 1.91766 -0.00006 0.00100 0.00033 0.00134 1.91900 A20 1.92541 0.00003 0.00032 0.00024 0.00057 1.92597 A21 1.90358 0.00008 0.00020 -0.00041 -0.00021 1.90337 A22 1.91744 0.00002 0.00177 -0.00001 0.00177 1.91921 A23 1.89259 0.00025 -0.00061 0.00077 0.00016 1.89275 A24 1.90675 -0.00032 -0.00275 -0.00094 -0.00368 1.90307 A25 1.92138 0.00004 -0.00237 0.00274 0.00037 1.92175 A26 1.91900 -0.00039 -0.00257 -0.00297 -0.00552 1.91348 A27 1.90932 0.00010 0.00361 -0.00240 0.00119 1.91051 A28 1.92259 0.00002 -0.00064 -0.00018 -0.00081 1.92177 A29 1.88110 0.00016 0.00062 0.00371 0.00432 1.88542 A30 1.91000 0.00008 0.00147 -0.00081 0.00066 1.91066 A31 3.11918 0.00024 0.00359 0.00110 0.00469 3.12387 A32 3.14806 0.00038 -0.00214 0.00710 0.00496 3.15302 D1 -3.13179 -0.00008 0.00745 0.00388 0.01132 -3.12047 D2 1.03016 0.00013 0.01143 0.00424 0.01568 1.04584 D3 -1.06780 0.00020 0.00896 0.00858 0.01754 -1.05026 D4 -1.04343 -0.00003 0.00785 0.00412 0.01197 -1.03146 D5 3.11852 0.00017 0.01183 0.00449 0.01633 3.13484 D6 1.02056 0.00025 0.00936 0.00882 0.01818 1.03875 D7 1.05905 -0.00011 0.00724 0.00329 0.01052 1.06957 D8 -1.06219 0.00009 0.01122 0.00366 0.01488 -1.04731 D9 3.12304 0.00017 0.00874 0.00799 0.01674 3.13978 D10 3.10285 0.00013 0.00778 -0.00702 0.00077 3.10361 D11 -1.06124 -0.00032 0.00263 -0.00905 -0.00642 -1.06765 D12 1.02156 -0.00011 0.00442 -0.00791 -0.00348 1.01807 D13 1.05274 0.00043 0.00933 -0.00380 0.00553 1.05827 D14 -3.11134 -0.00002 0.00418 -0.00583 -0.00165 -3.11299 D15 -1.02855 0.00019 0.00597 -0.00469 0.00128 -1.02727 D16 -1.06441 0.00039 0.01009 -0.00617 0.00392 -1.06049 D17 1.05469 -0.00006 0.00494 -0.00819 -0.00326 1.05143 D18 3.13748 0.00015 0.00673 -0.00705 -0.00033 3.13716 D19 1.06611 -0.00002 -0.03308 0.02103 -0.01205 1.05405 D20 -1.05442 0.00017 -0.02805 0.01966 -0.00840 -1.06282 D21 -3.11954 -0.00009 -0.02932 0.01573 -0.01359 -3.13313 D22 -3.11576 -0.00007 -0.03351 0.02038 -0.01312 -3.12888 D23 1.04690 0.00012 -0.02848 0.01901 -0.00947 1.03744 D24 -1.01822 -0.00014 -0.02974 0.01508 -0.01466 -1.03287 D25 -1.02721 -0.00006 -0.03389 0.02126 -0.01263 -1.03985 D26 3.13545 0.00014 -0.02886 0.01989 -0.00898 3.12647 D27 1.07033 -0.00012 -0.03013 0.01596 -0.01417 1.05616 D28 -0.95234 -0.00054 -0.07913 -0.00888 -0.08801 -1.04035 D29 1.13661 -0.00034 -0.07956 -0.00477 -0.08433 1.05228 D30 -3.05579 -0.00017 -0.07912 -0.00326 -0.08238 -3.13817 D31 1.13557 -0.00042 -0.07816 -0.00826 -0.08642 1.04915 D32 -3.05867 -0.00022 -0.07859 -0.00415 -0.08275 -3.14141 D33 -0.96788 -0.00005 -0.07816 -0.00264 -0.08079 -1.04867 D34 -3.05812 -0.00042 -0.07797 -0.00836 -0.08634 3.13873 D35 -0.96917 -0.00022 -0.07841 -0.00425 -0.08266 -1.05183 D36 1.12161 -0.00005 -0.07797 -0.00274 -0.08071 1.04091 Item Value Threshold Converged? Maximum Force 0.002768 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.141362 0.001800 NO RMS Displacement 0.030852 0.001200 NO Predicted change in Energy=-1.608539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.029655 0.024898 1.340809 2 1 0 -3.761879 0.756941 1.001104 3 1 0 -2.817780 -0.690431 0.545670 4 1 0 -3.396537 -0.491842 2.226975 5 6 0 -0.685074 -0.232999 2.145320 6 6 0 -2.028360 1.764973 2.789016 7 1 0 0.228976 0.330886 2.350506 8 1 0 -0.494941 -0.920870 1.316815 9 1 0 -2.394241 1.237840 3.669497 10 1 0 -1.104096 2.294423 3.022124 11 1 0 -2.780944 2.465492 2.428247 12 6 0 -1.232277 1.478013 0.467638 13 1 0 -1.039170 0.748141 -0.318917 14 1 0 -1.989541 2.188691 0.137633 15 1 0 -0.314753 2.006052 0.728462 16 7 0 -1.752234 0.758809 1.691477 17 6 0 -1.104895 -0.970941 3.332710 18 7 0 -1.458805 -1.543910 4.276629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089696 0.000000 3 H 1.090335 1.787072 0.000000 4 H 1.089455 1.787650 1.789184 0.000000 5 C 2.492150 3.428694 2.704914 2.725014 0.000000 6 C 2.475431 2.686605 3.418302 2.698336 2.492118 7 H 3.425171 4.234304 3.685545 3.719743 1.093414 8 H 2.705518 3.686137 2.458322 3.071110 1.093498 9 H 2.701439 3.036778 3.695390 2.465213 2.721715 10 H 3.418383 3.675892 4.240151 3.694702 2.707808 11 H 2.683445 2.432718 3.674956 3.027423 3.428494 12 C 2.470737 2.683918 2.687389 3.414619 2.457970 13 H 2.690688 3.025835 2.445497 3.684604 2.675908 14 H 2.685418 2.436529 3.023544 3.678349 3.405441 15 H 3.416231 3.676587 3.683690 4.240567 2.675439 16 N 1.514397 2.124922 2.132734 2.134155 1.525938 17 C 2.943479 3.934657 3.283329 2.589172 1.459692 18 N 3.680730 4.618131 4.061440 3.010438 2.619089 6 7 8 9 10 6 C 0.000000 7 H 2.710067 0.000000 8 H 3.425274 1.777489 0.000000 9 H 1.089488 3.073039 3.715169 0.000000 10 H 1.090376 2.466501 3.690157 1.788835 0.000000 11 H 1.089616 3.690827 4.234211 1.788119 1.787113 12 C 2.470808 2.645063 2.649417 3.414637 2.684838 13 H 3.416386 2.984647 2.399460 4.240692 3.682086 14 H 2.685308 3.642810 3.646049 3.679941 3.019185 15 H 2.690809 2.394338 2.990904 3.682948 2.442766 16 N 1.514333 2.131344 2.131309 2.134059 2.132795 17 C 2.938302 2.106819 2.106747 2.579642 3.280101 18 N 3.672342 3.173865 3.174541 2.996963 4.053690 11 12 13 14 15 11 H 0.000000 12 C 2.686536 0.000000 13 H 3.678312 1.090262 0.000000 14 H 2.439232 1.089686 1.785169 0.000000 15 H 3.030256 1.090277 1.790006 1.785315 0.000000 16 N 2.124581 1.511752 2.133134 2.124926 2.132924 17 C 3.928901 3.771239 4.036576 4.579781 4.033475 18 N 4.608674 4.867418 5.152537 5.598686 5.147872 16 17 18 16 N 0.000000 17 C 2.470774 0.000000 18 N 3.474425 1.159539 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): 4.4766650 1.7571419 1.7405803 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 315.9303563977 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= -0.010077 0.000239 -0.010982 Rot= 0.999999 -0.000749 -0.001370 0.000551 Ang= -0.19 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.393758118 A.U. after 12 cycles NFock= 12 Conv=0.68D-09 -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 0.000246531 0.000244062 0.000119415 2 1 -0.000030817 -0.000007125 -0.000010410 3 1 -0.000021507 -0.000060509 -0.000046608 4 1 -0.000045778 -0.000144543 0.000069740 5 6 -0.000052211 0.000012150 -0.000160591 6 6 0.000054836 -0.000187883 -0.000255077 7 1 0.000073746 0.000009814 0.000069227 8 1 0.000055997 -0.000022913 -0.000011736 9 1 -0.000071438 0.000027622 0.000101314 10 1 0.000037194 0.000038318 0.000014587 11 1 -0.000040613 0.000075389 0.000043335 12 6 -0.000000221 -0.000132819 0.000176323 13 1 0.000047922 -0.000032043 -0.000073044 14 1 0.000017545 0.000011868 -0.000007405 15 1 0.000065156 0.000048723 -0.000060069 16 7 -0.000375707 0.000261642 -0.000097885 17 6 0.000089812 -0.000017314 0.000023635 18 7 -0.000050447 -0.000124438 0.000105251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375707 RMS 0.000111370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229034 RMS 0.000068403 Search for a local minimum. Step number 28 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 25 26 27 28 DE= -1.58D-04 DEPred=-1.61D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 4.2426D-01 7.7782D-01 Trust test= 9.84D-01 RLast= 2.59D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 1 0 -1 1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00232 0.00371 0.00425 0.04606 Eigenvalues --- 0.04991 0.05091 0.05281 0.05564 0.05687 Eigenvalues --- 0.05814 0.05825 0.05867 0.05897 0.05935 Eigenvalues --- 0.05949 0.06206 0.13633 0.14253 0.14538 Eigenvalues --- 0.15750 0.15942 0.15964 0.15981 0.16000 Eigenvalues --- 0.16004 0.16067 0.16079 0.16507 0.17503 Eigenvalues --- 0.22392 0.27678 0.30908 0.31045 0.31766 Eigenvalues --- 0.31826 0.31858 0.31895 0.31912 0.31927 Eigenvalues --- 0.31930 0.31934 0.31988 0.32135 0.34777 Eigenvalues --- 0.36326 0.37453 1.35563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 RFO step: Lambda=-1.02478124D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86539 0.05692 0.07769 Iteration 1 RMS(Cart)= 0.00678294 RMS(Int)= 0.00002022 Iteration 2 RMS(Cart)= 0.00002882 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05923 0.00002 -0.00013 0.00026 0.00013 2.05935 R2 2.06044 0.00007 -0.00006 0.00030 0.00024 2.06067 R3 2.05877 0.00014 -0.00003 0.00045 0.00043 2.05920 R4 2.86180 -0.00017 0.00022 -0.00090 -0.00067 2.86112 R5 2.06625 0.00008 -0.00011 0.00037 0.00026 2.06651 R6 2.06641 0.00003 -0.00006 0.00018 0.00011 2.06652 R7 2.88360 0.00018 -0.00067 0.00123 0.00055 2.88416 R8 2.75842 0.00016 0.00032 0.00011 0.00042 2.75884 R9 2.05883 0.00009 -0.00009 0.00040 0.00031 2.05915 R10 2.06051 0.00005 -0.00006 0.00026 0.00020 2.06071 R11 2.05908 0.00006 -0.00012 0.00036 0.00024 2.05932 R12 2.86167 -0.00010 0.00025 -0.00073 -0.00048 2.86119 R13 2.06030 0.00008 0.00001 0.00024 0.00025 2.06054 R14 2.05921 0.00000 -0.00013 0.00022 0.00009 2.05930 R15 2.06033 0.00006 -0.00014 0.00040 0.00027 2.06059 R16 2.85680 -0.00003 -0.00027 0.00027 0.00000 2.85680 R17 2.19121 0.00016 0.00013 0.00001 0.00014 2.19135 A1 1.92193 -0.00003 -0.00005 -0.00007 -0.00012 1.92181 A2 1.92402 -0.00002 -0.00011 0.00022 0.00012 1.92414 A3 1.88960 0.00003 0.00001 0.00020 0.00022 1.88981 A4 1.92564 -0.00007 0.00003 -0.00054 -0.00051 1.92513 A5 1.89958 0.00003 0.00005 0.00002 0.00007 1.89965 A6 1.90241 0.00006 0.00007 0.00017 0.00025 1.90266 A7 1.89783 -0.00004 0.00012 -0.00024 -0.00012 1.89771 A8 1.88099 0.00002 0.00034 -0.00023 0.00011 1.88111 A9 1.92676 -0.00010 -0.00003 -0.00042 -0.00045 1.92631 A10 1.88086 0.00001 0.00019 -0.00015 0.00004 1.88090 A11 1.92657 -0.00012 -0.00013 -0.00053 -0.00066 1.92591 A12 1.94914 0.00023 -0.00046 0.00154 0.00108 1.95022 A13 1.92498 -0.00004 -0.00005 -0.00001 -0.00006 1.92492 A14 1.92483 -0.00009 0.00001 -0.00047 -0.00046 1.92437 A15 1.90233 0.00010 0.00017 0.00034 0.00052 1.90284 A16 1.92205 -0.00005 -0.00007 -0.00020 -0.00027 1.92178 A17 1.89970 -0.00001 0.00006 -0.00018 -0.00012 1.89958 A18 1.88929 0.00009 -0.00013 0.00054 0.00041 1.88970 A19 1.91900 -0.00002 -0.00004 -0.00012 -0.00016 1.91884 A20 1.92597 -0.00007 -0.00003 -0.00044 -0.00047 1.92550 A21 1.90337 0.00003 0.00006 0.00019 0.00024 1.90361 A22 1.91921 -0.00005 0.00002 -0.00026 -0.00025 1.91897 A23 1.89275 0.00001 -0.00011 0.00025 0.00014 1.89289 A24 1.90307 0.00010 0.00010 0.00041 0.00051 1.90358 A25 1.92175 -0.00002 -0.00039 0.00003 -0.00036 1.92139 A26 1.91348 -0.00004 0.00038 -0.00037 0.00001 1.91348 A27 1.91051 0.00008 0.00036 0.00024 0.00059 1.91111 A28 1.92177 0.00007 0.00002 0.00021 0.00022 1.92200 A29 1.88542 -0.00010 -0.00049 -0.00031 -0.00080 1.88462 A30 1.91066 0.00001 0.00012 0.00021 0.00033 1.91099 A31 3.12387 -0.00001 -0.00012 0.00026 0.00014 3.12401 A32 3.15302 -0.00011 -0.00097 -0.00079 -0.00176 3.15126 D1 -3.12047 0.00004 -0.00046 -0.00669 -0.00715 -3.12761 D2 1.04584 -0.00001 -0.00048 -0.00673 -0.00720 1.03864 D3 -1.05026 -0.00004 -0.00108 -0.00690 -0.00798 -1.05824 D4 -1.03146 0.00004 -0.00049 -0.00664 -0.00712 -1.03859 D5 3.13484 -0.00001 -0.00051 -0.00668 -0.00718 3.12766 D6 1.03875 -0.00005 -0.00111 -0.00685 -0.00796 1.03079 D7 1.06957 0.00001 -0.00038 -0.00718 -0.00756 1.06201 D8 -1.04731 -0.00004 -0.00040 -0.00722 -0.00762 -1.05493 D9 3.13978 -0.00008 -0.00100 -0.00739 -0.00839 3.13139 D10 3.10361 0.00002 0.00101 0.01010 0.01111 3.11472 D11 -1.06765 0.00001 0.00124 0.00979 0.01103 -1.05662 D12 1.01807 0.00000 0.00110 0.00998 0.01108 1.02915 D13 1.05827 0.00005 0.00059 0.01058 0.01117 1.06944 D14 -3.11299 0.00004 0.00082 0.01027 0.01109 -3.10190 D15 -1.02727 0.00003 0.00068 0.01046 0.01114 -1.01612 D16 -1.06049 0.00005 0.00092 0.01038 0.01129 -1.04920 D17 1.05143 0.00003 0.00115 0.01007 0.01122 1.06265 D18 3.13716 0.00003 0.00101 0.01026 0.01126 -3.13476 D19 1.05405 -0.00004 -0.00311 0.00274 -0.00037 1.05368 D20 -1.06282 -0.00003 -0.00288 0.00281 -0.00007 -1.06289 D21 -3.13313 0.00004 -0.00236 0.00293 0.00057 -3.13256 D22 -3.12888 -0.00003 -0.00303 0.00283 -0.00020 -3.12908 D23 1.03744 -0.00002 -0.00280 0.00289 0.00009 1.03753 D24 -1.03287 0.00005 -0.00228 0.00302 0.00074 -1.03214 D25 -1.03985 -0.00004 -0.00315 0.00280 -0.00035 -1.04020 D26 3.12647 -0.00003 -0.00292 0.00286 -0.00006 3.12641 D27 1.05616 0.00004 -0.00240 0.00299 0.00059 1.05675 D28 -1.04035 0.00001 0.00053 0.00066 0.00119 -1.03917 D29 1.05228 -0.00003 -0.00003 0.00065 0.00062 1.05290 D30 -3.13817 0.00001 -0.00023 0.00084 0.00061 -3.13756 D31 1.04915 0.00001 0.00046 0.00077 0.00122 1.05037 D32 -3.14141 -0.00003 -0.00010 0.00076 0.00066 -3.14075 D33 -1.04867 0.00001 -0.00030 0.00095 0.00064 -1.04803 D34 3.13873 0.00002 0.00047 0.00084 0.00131 3.14003 D35 -1.05183 -0.00002 -0.00009 0.00083 0.00074 -1.05109 D36 1.04091 0.00001 -0.00029 0.00102 0.00073 1.04164 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.028062 0.001800 NO RMS Displacement 0.006783 0.001200 NO Predicted change in Energy=-3.171954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.029374 0.024892 1.344612 2 1 0 -3.764792 0.756393 1.010468 3 1 0 -2.819461 -0.687430 0.546091 4 1 0 -3.391413 -0.496142 2.230533 5 6 0 -0.684452 -0.230556 2.147792 6 6 0 -2.027942 1.768996 2.787025 7 1 0 0.226486 0.335334 2.361841 8 1 0 -0.486556 -0.913451 1.316913 9 1 0 -2.393331 1.244542 3.669512 10 1 0 -1.103528 2.299324 3.018025 11 1 0 -2.780936 2.468716 2.425181 12 6 0 -1.232366 1.475678 0.466179 13 1 0 -1.040169 0.743672 -0.318796 14 1 0 -1.989128 2.186219 0.134572 15 1 0 -0.314041 2.003786 0.724620 16 7 0 -1.752302 0.760149 1.692181 17 6 0 -1.108123 -0.977196 3.328635 18 7 0 -1.464778 -1.558760 4.266333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089764 0.000000 3 H 1.090460 1.787154 0.000000 4 H 1.089681 1.787964 1.789152 0.000000 5 C 2.491788 3.428712 2.707848 2.721217 0.000000 6 C 2.474938 2.682941 3.417941 2.701776 2.492347 7 H 3.425165 4.234832 3.690635 3.714538 1.093552 8 H 2.710568 3.691763 2.467326 3.073604 1.093558 9 H 2.701343 3.031454 3.697278 2.469173 2.722465 10 H 3.417928 3.673316 4.239762 3.697188 2.707992 11 H 2.683584 2.429288 3.673380 3.033307 3.429032 12 C 2.470963 2.688271 2.684081 3.415040 2.457491 13 H 2.690819 3.031612 2.441713 3.683011 2.675764 14 H 2.686567 2.442249 3.019380 3.681646 3.405295 15 H 3.416642 3.680405 3.681256 4.241183 2.674866 16 N 1.514040 2.124820 2.132565 2.134192 1.526231 17 C 2.937981 3.929010 3.279511 2.578886 1.459917 18 N 3.673196 4.609843 4.053959 2.997593 2.619399 6 7 8 9 10 6 C 0.000000 7 H 2.705294 0.000000 8 H 3.425292 1.777574 0.000000 9 H 1.089653 3.065959 3.718528 0.000000 10 H 1.090481 2.461051 3.687325 1.789020 0.000000 11 H 1.089743 3.687807 4.234560 1.788071 1.787136 12 C 2.470891 2.649937 2.643467 3.415055 2.684568 13 H 3.416593 2.992820 2.393343 4.241287 3.682178 14 H 2.685348 3.646293 3.641924 3.680481 3.018507 15 H 2.691858 2.399249 2.981753 3.684058 2.443427 16 N 1.514078 2.131787 2.131638 2.134336 2.132564 17 C 2.946350 2.106800 2.106522 2.589223 3.291213 18 N 3.685033 3.174123 3.173708 3.012791 4.071068 11 12 13 14 15 11 H 0.000000 12 C 2.687356 0.000000 13 H 3.679056 1.090393 0.000000 14 H 2.440012 1.089734 1.785218 0.000000 15 H 3.032102 1.090418 1.789934 1.785316 0.000000 16 N 2.124754 1.511753 2.133409 2.125067 2.133402 17 C 3.935586 3.771694 4.033579 4.580983 4.037043 18 N 4.619814 4.868572 5.148291 5.601006 5.153607 16 17 18 16 N 0.000000 17 C 2.472107 0.000000 18 N 3.476531 1.159611 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): 4.4765802 1.7561273 1.7393939 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 315.8932138991 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= -0.000914 0.001823 -0.002376 Rot= 0.999999 -0.000918 0.000140 0.000409 Ang= -0.12 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.393758608 A.U. after 11 cycles NFock= 11 Conv=0.30D-09 -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 0.000023753 0.000087879 -0.000015358 2 1 0.000015869 -0.000031605 -0.000030970 3 1 -0.000020438 -0.000027092 0.000021177 4 1 -0.000024475 0.000011736 -0.000042174 5 6 0.000064891 -0.000009336 -0.000021119 6 6 0.000097410 -0.000100546 -0.000067532 7 1 -0.000004140 -0.000009011 -0.000022642 8 1 -0.000006269 -0.000003069 0.000011031 9 1 -0.000022799 -0.000011315 0.000016625 10 1 -0.000029982 0.000006821 0.000016770 11 1 0.000013144 0.000002076 0.000039361 12 6 0.000005239 -0.000018064 0.000063761 13 1 -0.000003253 0.000007693 0.000016335 14 1 0.000014984 -0.000007936 0.000014977 15 1 -0.000019317 -0.000005817 -0.000005746 16 7 -0.000135601 0.000025852 -0.000044391 17 6 0.000027224 0.000075974 0.000045920 18 7 0.000003761 0.000005758 0.000003973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135601 RMS 0.000039400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086118 RMS 0.000033256 Search for a local minimum. Step number 29 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 25 26 27 28 29 DE= -4.91D-07 DEPred=-3.17D-06 R= 1.55D-01 Trust test= 1.55D-01 RLast= 4.07D-02 DXMaxT set to 4.24D-01 ITU= 0 1 -1 1 1 1 0 -1 1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00355 0.00395 0.00534 0.04607 Eigenvalues --- 0.05020 0.05106 0.05259 0.05631 0.05722 Eigenvalues --- 0.05800 0.05826 0.05863 0.05906 0.05938 Eigenvalues --- 0.05949 0.06213 0.13691 0.14242 0.14799 Eigenvalues --- 0.15659 0.15864 0.15951 0.15970 0.16001 Eigenvalues --- 0.16033 0.16071 0.16105 0.16355 0.17509 Eigenvalues --- 0.22430 0.27622 0.29388 0.31090 0.31769 Eigenvalues --- 0.31824 0.31856 0.31895 0.31926 0.31929 Eigenvalues --- 0.31931 0.31954 0.31997 0.32158 0.34703 Eigenvalues --- 0.36088 0.36979 1.35891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 RFO step: Lambda=-3.87017796D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53370 0.44797 0.00965 0.00869 Iteration 1 RMS(Cart)= 0.00379537 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05935 -0.00002 -0.00007 0.00001 -0.00006 2.05929 R2 2.06067 0.00000 -0.00011 0.00011 0.00000 2.06067 R3 2.05920 -0.00003 -0.00019 0.00017 -0.00002 2.05918 R4 2.86112 0.00000 0.00035 -0.00044 -0.00009 2.86103 R5 2.06651 -0.00001 -0.00013 0.00010 -0.00004 2.06648 R6 2.06652 -0.00001 -0.00006 0.00001 -0.00004 2.06648 R7 2.88416 0.00003 -0.00033 0.00037 0.00004 2.88420 R8 2.75884 -0.00001 -0.00013 0.00022 0.00009 2.75893 R9 2.05915 0.00003 -0.00015 0.00020 0.00005 2.05920 R10 2.06071 -0.00002 -0.00010 0.00006 -0.00004 2.06067 R11 2.05932 -0.00002 -0.00012 0.00008 -0.00004 2.05927 R12 2.86119 -0.00008 0.00026 -0.00042 -0.00016 2.86103 R13 2.06054 -0.00002 -0.00011 0.00011 0.00000 2.06054 R14 2.05930 -0.00002 -0.00006 -0.00002 -0.00008 2.05922 R15 2.06059 -0.00002 -0.00014 0.00009 -0.00005 2.06054 R16 2.85680 -0.00008 -0.00004 -0.00012 -0.00016 2.85664 R17 2.19135 0.00000 -0.00005 0.00007 0.00002 2.19137 A1 1.92181 -0.00003 0.00004 -0.00017 -0.00013 1.92169 A2 1.92414 -0.00002 -0.00008 0.00009 0.00000 1.92414 A3 1.88981 0.00001 -0.00009 0.00018 0.00009 1.88990 A4 1.92513 -0.00004 0.00023 -0.00046 -0.00023 1.92490 A5 1.89965 0.00003 -0.00002 0.00010 0.00008 1.89973 A6 1.90266 0.00005 -0.00009 0.00029 0.00020 1.90286 A7 1.89771 -0.00001 0.00008 -0.00011 -0.00004 1.89768 A8 1.88111 -0.00001 -0.00001 -0.00001 -0.00001 1.88109 A9 1.92631 -0.00002 0.00021 -0.00055 -0.00034 1.92597 A10 1.88090 0.00003 0.00001 0.00029 0.00030 1.88120 A11 1.92591 0.00004 0.00030 -0.00005 0.00025 1.92616 A12 1.95022 -0.00002 -0.00058 0.00044 -0.00015 1.95008 A13 1.92492 -0.00001 0.00001 -0.00008 -0.00006 1.92486 A14 1.92437 -0.00002 0.00020 -0.00040 -0.00020 1.92418 A15 1.90284 -0.00002 -0.00021 0.00021 0.00001 1.90285 A16 1.92178 -0.00003 0.00011 -0.00022 -0.00011 1.92168 A17 1.89958 0.00004 0.00007 0.00006 0.00013 1.89971 A18 1.88970 0.00005 -0.00020 0.00045 0.00025 1.88995 A19 1.91884 0.00001 0.00006 -0.00002 0.00005 1.91889 A20 1.92550 0.00000 0.00022 -0.00023 -0.00001 1.92549 A21 1.90361 -0.00001 -0.00011 0.00007 -0.00003 1.90358 A22 1.91897 0.00000 0.00011 -0.00019 -0.00007 1.91889 A23 1.89289 -0.00001 -0.00008 0.00004 -0.00004 1.89285 A24 1.90358 0.00000 -0.00021 0.00033 0.00011 1.90369 A25 1.92139 0.00009 0.00012 0.00028 0.00040 1.92179 A26 1.91348 0.00001 0.00006 0.00015 0.00020 1.91369 A27 1.91111 -0.00005 -0.00024 0.00024 0.00000 1.91110 A28 1.92200 -0.00008 -0.00010 -0.00021 -0.00031 1.92168 A29 1.88462 -0.00002 0.00031 -0.00070 -0.00039 1.88422 A30 1.91099 0.00005 -0.00014 0.00024 0.00010 1.91109 A31 3.12401 0.00001 -0.00010 -0.00001 -0.00010 3.12391 A32 3.15126 0.00001 0.00069 -0.00084 -0.00015 3.15111 D1 -3.12761 0.00001 0.00324 0.00037 0.00361 -3.12400 D2 1.03864 0.00005 0.00325 0.00036 0.00362 1.04225 D3 -1.05824 0.00001 0.00354 -0.00017 0.00337 -1.05487 D4 -1.03859 0.00000 0.00323 0.00033 0.00356 -1.03503 D5 3.12766 0.00004 0.00324 0.00032 0.00356 3.13122 D6 1.03079 0.00000 0.00353 -0.00022 0.00331 1.03410 D7 1.06201 0.00000 0.00345 0.00000 0.00344 1.06546 D8 -1.05493 0.00004 0.00346 -0.00001 0.00344 -1.05148 D9 3.13139 0.00000 0.00375 -0.00055 0.00320 3.13459 D10 3.11472 -0.00003 -0.00507 -0.00115 -0.00621 3.10851 D11 -1.05662 -0.00002 -0.00499 -0.00092 -0.00591 -1.06252 D12 1.02915 -0.00001 -0.00503 -0.00117 -0.00620 1.02295 D13 1.06944 -0.00003 -0.00516 -0.00116 -0.00632 1.06312 D14 -3.10190 -0.00002 -0.00508 -0.00094 -0.00601 -3.10791 D15 -1.01612 -0.00001 -0.00512 -0.00119 -0.00631 -1.02244 D16 -1.04920 -0.00008 -0.00518 -0.00156 -0.00674 -1.05594 D17 1.06265 -0.00007 -0.00509 -0.00134 -0.00643 1.05622 D18 -3.13476 -0.00006 -0.00514 -0.00159 -0.00673 -3.14149 D19 1.05368 0.00002 -0.00014 -0.00122 -0.00136 1.05233 D20 -1.06289 -0.00004 -0.00026 -0.00153 -0.00179 -1.06468 D21 -3.13256 0.00000 -0.00049 -0.00069 -0.00118 -3.13373 D22 -3.12908 0.00002 -0.00020 -0.00116 -0.00136 -3.13044 D23 1.03753 -0.00004 -0.00032 -0.00146 -0.00179 1.03574 D24 -1.03214 0.00000 -0.00055 -0.00063 -0.00118 -1.03331 D25 -1.04020 0.00003 -0.00015 -0.00112 -0.00127 -1.04147 D26 3.12641 -0.00003 -0.00027 -0.00143 -0.00170 3.12471 D27 1.05675 0.00001 -0.00050 -0.00059 -0.00109 1.05566 D28 -1.03917 -0.00002 -0.00020 -0.00115 -0.00136 -1.04052 D29 1.05290 0.00005 -0.00002 -0.00109 -0.00111 1.05179 D30 -3.13756 -0.00003 -0.00004 -0.00163 -0.00167 -3.13923 D31 1.05037 -0.00001 -0.00024 -0.00111 -0.00134 1.04903 D32 -3.14075 0.00005 -0.00005 -0.00105 -0.00110 3.14134 D33 -1.04803 -0.00003 -0.00007 -0.00158 -0.00165 -1.04968 D34 3.14003 -0.00002 -0.00027 -0.00112 -0.00139 3.13864 D35 -1.05109 0.00005 -0.00008 -0.00106 -0.00114 -1.05223 D36 1.04164 -0.00003 -0.00011 -0.00159 -0.00170 1.03994 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.013699 0.001800 NO RMS Displacement 0.003796 0.001200 NO Predicted change in Energy=-1.495894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.029955 0.025234 1.342527 2 1 0 -3.763910 0.756941 1.005739 3 1 0 -2.819195 -0.688462 0.545456 4 1 0 -3.394516 -0.494327 2.228265 5 6 0 -0.685035 -0.231640 2.146281 6 6 0 -2.028380 1.766804 2.788018 7 1 0 0.227632 0.333297 2.355326 8 1 0 -0.491240 -0.917479 1.316892 9 1 0 -2.395508 1.241262 3.669167 10 1 0 -1.103592 2.295517 3.021118 11 1 0 -2.780042 2.468265 2.426844 12 6 0 -1.232145 1.476626 0.467058 13 1 0 -1.038476 0.745467 -0.318342 14 1 0 -1.989089 2.186835 0.135289 15 1 0 -0.314571 2.005291 0.726914 16 7 0 -1.752878 0.759602 1.691742 17 6 0 -1.105532 -0.973556 3.331285 18 7 0 -1.459773 -1.551511 4.272140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089730 0.000000 3 H 1.090460 1.787047 0.000000 4 H 1.089670 1.787930 1.789002 0.000000 5 C 2.492118 3.428935 2.706652 2.723419 0.000000 6 C 2.475007 2.684847 3.418011 2.700437 2.492023 7 H 3.425279 4.234768 3.688194 3.717669 1.093533 8 H 2.708216 3.689290 2.463115 3.072242 1.093534 9 H 2.700834 3.033305 3.696068 2.467080 2.722929 10 H 3.418001 3.675086 4.239850 3.695968 2.706852 11 H 2.684511 2.432317 3.675062 3.032155 3.428885 12 C 2.470851 2.686625 2.685606 3.415019 2.457090 13 H 2.691321 3.030068 2.444025 3.684185 2.674701 14 H 2.685767 2.439727 3.020703 3.680272 3.404947 15 H 3.416565 3.678866 3.682713 4.241250 2.675014 16 N 1.513992 2.124819 2.132579 2.134284 1.526255 17 C 2.942132 3.933161 3.283103 2.585684 1.459963 18 N 3.678890 4.615991 4.059687 3.006376 2.619457 6 7 8 9 10 6 C 0.000000 7 H 2.707721 0.000000 8 H 3.425256 1.777516 0.000000 9 H 1.089680 3.071065 3.717472 0.000000 10 H 1.090462 2.462873 3.688184 1.788985 0.000000 11 H 1.089720 3.689079 4.234840 1.787951 1.787034 12 C 2.470840 2.646452 2.646299 3.415013 2.685206 13 H 3.416506 2.986875 2.395589 4.241177 3.682240 14 H 2.686063 3.643902 3.643693 3.680703 3.020584 15 H 2.691127 2.396095 2.986949 3.683869 2.443390 16 N 1.513994 2.131783 2.131863 2.134286 2.132569 17 C 2.942170 2.106582 2.106722 2.585270 3.283755 18 N 3.679286 3.173958 3.173884 3.006453 4.060978 11 12 13 14 15 11 H 0.000000 12 C 2.687023 0.000000 13 H 3.679284 1.090392 0.000000 14 H 2.440498 1.089693 1.785214 0.000000 15 H 3.030289 1.090392 1.789904 1.785214 0.000000 16 N 2.124846 1.511668 2.133310 2.124932 2.133392 17 C 3.932955 3.771369 4.034763 4.580735 4.035083 18 N 4.615932 4.868273 5.150352 5.600798 5.150820 16 17 18 16 N 0.000000 17 C 2.472042 0.000000 18 N 3.476435 1.159623 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4762246 1.7562628 1.7395278 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 315.8971016308 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= 0.000141 -0.000526 0.000826 Rot= 1.000000 0.000490 -0.000161 -0.000292 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393760058 A.U. after 10 cycles NFock= 10 Conv=0.30D-09 -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 0.000055770 0.000014055 0.000014393 2 1 -0.000003505 -0.000003808 -0.000003317 3 1 -0.000011402 -0.000005186 0.000001079 4 1 0.000003254 -0.000001683 -0.000006336 5 6 0.000019767 -0.000034570 0.000088697 6 6 0.000021577 -0.000042167 -0.000022874 7 1 -0.000003750 0.000014779 -0.000016917 8 1 -0.000013184 0.000002384 -0.000005204 9 1 0.000001035 0.000008383 -0.000006193 10 1 -0.000011280 0.000007258 0.000009629 11 1 -0.000001277 0.000004783 -0.000001511 12 6 -0.000015836 -0.000013097 0.000010347 13 1 -0.000005952 0.000007260 0.000006155 14 1 -0.000000211 0.000008730 -0.000006096 15 1 -0.000007573 -0.000006646 0.000003861 16 7 -0.000015690 0.000038870 -0.000027835 17 6 -0.000026668 -0.000026728 -0.000018504 18 7 0.000014927 0.000027385 -0.000019372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088697 RMS 0.000020928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040254 RMS 0.000011741 Search for a local minimum. Step number 30 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 25 26 27 28 29 30 DE= -1.45D-06 DEPred=-1.50D-06 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 7.1352D-01 6.7428D-02 Trust test= 9.69D-01 RLast= 2.25D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 -1 1 1 1 0 -1 1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00365 0.00392 0.00524 0.04606 Eigenvalues --- 0.05066 0.05087 0.05462 0.05635 0.05771 Eigenvalues --- 0.05824 0.05857 0.05870 0.05934 0.05950 Eigenvalues --- 0.05996 0.06218 0.13596 0.14506 0.14676 Eigenvalues --- 0.15369 0.15941 0.15968 0.15992 0.16019 Eigenvalues --- 0.16026 0.16068 0.16170 0.16490 0.17506 Eigenvalues --- 0.22450 0.27487 0.28470 0.31107 0.31773 Eigenvalues --- 0.31808 0.31873 0.31894 0.31926 0.31930 Eigenvalues --- 0.31936 0.31970 0.31987 0.32224 0.34770 Eigenvalues --- 0.36328 0.36816 1.36133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.73935912D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86672 0.07003 0.06634 0.00086 -0.00394 Iteration 1 RMS(Cart)= 0.00023197 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 0.00000 0.00001 -0.00001 0.00000 2.05929 R2 2.06067 0.00000 -0.00001 0.00001 0.00000 2.06067 R3 2.05918 -0.00001 -0.00001 0.00000 -0.00002 2.05916 R4 2.86103 -0.00004 0.00005 -0.00018 -0.00013 2.86090 R5 2.06648 0.00000 0.00000 0.00001 0.00000 2.06648 R6 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R7 2.88420 0.00001 0.00000 0.00010 0.00010 2.88430 R8 2.75893 -0.00003 -0.00002 -0.00007 -0.00009 2.75884 R9 2.05920 -0.00001 -0.00001 -0.00001 -0.00002 2.05917 R10 2.06067 0.00000 0.00000 -0.00001 -0.00001 2.06067 R11 2.05927 0.00000 0.00000 0.00001 0.00001 2.05928 R12 2.86103 -0.00003 0.00005 -0.00015 -0.00011 2.86093 R13 2.06054 -0.00001 -0.00001 -0.00002 -0.00003 2.06051 R14 2.05922 0.00001 0.00001 0.00001 0.00002 2.05924 R15 2.06054 -0.00001 0.00000 -0.00002 -0.00002 2.06052 R16 2.85664 -0.00002 0.00002 -0.00010 -0.00008 2.85656 R17 2.19137 -0.00003 -0.00002 -0.00001 -0.00003 2.19134 A1 1.92169 -0.00001 0.00002 -0.00007 -0.00005 1.92163 A2 1.92414 0.00000 -0.00002 0.00001 -0.00001 1.92413 A3 1.88990 0.00001 -0.00001 0.00005 0.00004 1.88994 A4 1.92490 -0.00001 0.00005 -0.00014 -0.00009 1.92481 A5 1.89973 0.00002 -0.00001 0.00012 0.00011 1.89984 A6 1.90286 0.00000 -0.00003 0.00003 0.00000 1.90286 A7 1.89768 0.00001 0.00001 0.00002 0.00003 1.89771 A8 1.88109 -0.00002 -0.00001 -0.00007 -0.00008 1.88101 A9 1.92597 0.00003 0.00008 0.00017 0.00024 1.92621 A10 1.88120 -0.00002 -0.00005 -0.00012 -0.00017 1.88103 A11 1.92616 0.00001 0.00002 -0.00002 0.00001 1.92617 A12 1.95008 -0.00001 -0.00006 0.00001 -0.00004 1.95003 A13 1.92486 -0.00001 0.00001 -0.00005 -0.00004 1.92482 A14 1.92418 0.00000 0.00004 -0.00009 -0.00005 1.92412 A15 1.90285 0.00000 -0.00003 0.00006 0.00003 1.90288 A16 1.92168 -0.00001 0.00002 -0.00010 -0.00007 1.92160 A17 1.89971 0.00002 0.00000 0.00015 0.00015 1.89986 A18 1.88995 0.00000 -0.00004 0.00004 0.00000 1.88994 A19 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A20 1.92549 0.00000 0.00003 -0.00001 0.00002 1.92551 A21 1.90358 0.00000 -0.00001 0.00001 0.00000 1.90357 A22 1.91889 0.00000 0.00002 -0.00003 -0.00001 1.91888 A23 1.89285 0.00001 0.00000 0.00005 0.00005 1.89290 A24 1.90369 -0.00001 -0.00004 -0.00002 -0.00006 1.90363 A25 1.92179 -0.00001 -0.00001 -0.00009 -0.00010 1.92170 A26 1.91369 0.00001 -0.00003 0.00003 0.00000 1.91369 A27 1.91110 0.00000 -0.00006 0.00004 -0.00002 1.91108 A28 1.92168 0.00000 0.00003 -0.00006 -0.00003 1.92165 A29 1.88422 0.00002 0.00011 0.00003 0.00014 1.88436 A30 1.91109 -0.00001 -0.00004 0.00005 0.00001 1.91109 A31 3.12391 0.00001 -0.00001 0.00021 0.00021 3.12411 A32 3.15111 0.00003 0.00016 0.00027 0.00044 3.15155 D1 -3.12400 -0.00001 -0.00005 -0.00001 -0.00006 -3.12405 D2 1.04225 0.00000 -0.00006 0.00010 0.00004 1.04229 D3 -1.05487 0.00000 0.00004 0.00000 0.00004 -1.05482 D4 -1.03503 -0.00001 -0.00004 0.00001 -0.00003 -1.03506 D5 3.13122 0.00000 -0.00006 0.00012 0.00006 3.13128 D6 1.03410 0.00001 0.00005 0.00002 0.00007 1.03417 D7 1.06546 -0.00001 0.00000 -0.00007 -0.00007 1.06539 D8 -1.05148 0.00000 -0.00001 0.00004 0.00003 -1.05145 D9 3.13459 0.00000 0.00009 -0.00006 0.00003 3.13462 D10 3.10851 -0.00001 0.00007 -0.00012 -0.00005 3.10846 D11 -1.06252 -0.00001 0.00005 -0.00017 -0.00012 -1.06265 D12 1.02295 -0.00001 0.00008 -0.00013 -0.00005 1.02290 D13 1.06312 0.00000 0.00009 -0.00004 0.00005 1.06317 D14 -3.10791 0.00000 0.00006 -0.00009 -0.00003 -3.10794 D15 -1.02244 0.00000 0.00010 -0.00005 0.00004 -1.02239 D16 -1.05594 0.00001 0.00012 0.00005 0.00018 -1.05576 D17 1.05622 0.00001 0.00010 0.00000 0.00010 1.05632 D18 -3.14149 0.00001 0.00013 0.00004 0.00017 -3.14132 D19 1.05233 -0.00001 0.00041 -0.00054 -0.00013 1.05220 D20 -1.06468 0.00001 0.00042 -0.00041 0.00001 -1.06467 D21 -3.13373 -0.00001 0.00029 -0.00044 -0.00015 -3.13388 D22 -3.13044 0.00000 0.00040 -0.00047 -0.00007 -3.13051 D23 1.03574 0.00001 0.00041 -0.00035 0.00006 1.03580 D24 -1.03331 -0.00001 0.00028 -0.00037 -0.00009 -1.03341 D25 -1.04147 0.00000 0.00040 -0.00048 -0.00008 -1.04155 D26 3.12471 0.00001 0.00041 -0.00035 0.00006 3.12477 D27 1.05566 -0.00001 0.00028 -0.00038 -0.00010 1.05556 D28 -1.04052 0.00001 0.00041 0.00016 0.00057 -1.03995 D29 1.05179 0.00000 0.00043 0.00010 0.00052 1.05231 D30 -3.13923 0.00000 0.00050 0.00007 0.00057 -3.13866 D31 1.04903 0.00001 0.00040 0.00020 0.00060 1.04963 D32 3.14134 0.00000 0.00042 0.00014 0.00056 -3.14129 D33 -1.04968 0.00000 0.00050 0.00011 0.00061 -1.04907 D34 3.13864 0.00001 0.00040 0.00018 0.00058 3.13922 D35 -1.05223 0.00000 0.00042 0.00011 0.00053 -1.05170 D36 1.03994 0.00000 0.00050 0.00009 0.00058 1.04052 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001084 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-4.130923D-08 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(1,16) 1.514 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0935 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0935 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5263 -DE/DX = 0.0 ! ! R8 R(5,17) 1.46 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(6,16) 1.514 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0904 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5117 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.1045 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2451 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.2835 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2886 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.8464 -DE/DX = 0.0 ! ! A6 A(4,1,16) 109.0258 -DE/DX = 0.0 ! ! A7 A(7,5,8) 108.7289 -DE/DX = 0.0 ! ! A8 A(7,5,16) 107.7786 -DE/DX = 0.0 ! ! A9 A(7,5,17) 110.3498 -DE/DX = 0.0 ! ! A10 A(8,5,16) 107.7847 -DE/DX = 0.0 ! ! A11 A(8,5,17) 110.361 -DE/DX = 0.0 ! ! A12 A(16,5,17) 111.7312 -DE/DX = 0.0 ! ! A13 A(9,6,10) 110.2862 -DE/DX = 0.0 ! ! A14 A(9,6,11) 110.2471 -DE/DX = 0.0 ! ! A15 A(9,6,16) 109.0253 -DE/DX = 0.0 ! ! A16 A(10,6,11) 110.1039 -DE/DX = 0.0 ! ! A17 A(10,6,16) 108.8453 -DE/DX = 0.0 ! ! A18 A(11,6,16) 108.286 -DE/DX = 0.0 ! ! A19 A(13,12,14) 109.9444 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.3223 -DE/DX = 0.0 ! ! A21 A(13,12,16) 109.0669 -DE/DX = 0.0 ! ! A22 A(14,12,15) 109.9444 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.4524 -DE/DX = 0.0 ! ! A24 A(15,12,16) 109.0734 -DE/DX = 0.0 ! ! A25 A(1,16,5) 110.1107 -DE/DX = 0.0 ! ! A26 A(1,16,6) 109.6462 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.4981 -DE/DX = 0.0 ! ! A28 A(5,16,6) 110.1044 -DE/DX = 0.0 ! ! A29 A(5,16,12) 107.9579 -DE/DX = 0.0 ! ! A30 A(6,16,12) 109.4973 -DE/DX = 0.0 ! ! A31 L(5,17,18,4,-1) 178.9868 -DE/DX = 0.0 ! ! A32 L(5,17,18,4,-2) 180.5455 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -178.9918 -DE/DX = 0.0 ! ! D2 D(2,1,16,6) 59.7166 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -60.4394 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -59.3029 -DE/DX = 0.0 ! ! D5 D(3,1,16,6) 179.4056 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 59.2495 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 61.0461 -DE/DX = 0.0 ! ! D8 D(4,1,16,6) -60.2454 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) 179.5986 -DE/DX = 0.0 ! ! D10 D(7,5,16,1) 178.1042 -DE/DX = 0.0 ! ! D11 D(7,5,16,6) -60.8782 -DE/DX = 0.0 ! ! D12 D(7,5,16,12) 58.6107 -DE/DX = 0.0 ! ! D13 D(8,5,16,1) 60.9123 -DE/DX = 0.0 ! ! D14 D(8,5,16,6) -178.0702 -DE/DX = 0.0 ! ! D15 D(8,5,16,12) -58.5813 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) -60.5007 -DE/DX = 0.0 ! ! D17 D(17,5,16,6) 60.5168 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) -179.9943 -DE/DX = 0.0 ! ! D19 D(9,6,16,1) 60.2938 -DE/DX = 0.0 ! ! D20 D(9,6,16,5) -61.0015 -DE/DX = 0.0 ! ! D21 D(9,6,16,12) -179.5496 -DE/DX = 0.0 ! ! D22 D(10,6,16,1) -179.361 -DE/DX = 0.0 ! ! D23 D(10,6,16,5) 59.3436 -DE/DX = 0.0 ! ! D24 D(10,6,16,12) -59.2044 -DE/DX = 0.0 ! ! D25 D(11,6,16,1) -59.6718 -DE/DX = 0.0 ! ! D26 D(11,6,16,5) 179.0328 -DE/DX = 0.0 ! ! D27 D(11,6,16,12) 60.4847 -DE/DX = 0.0 ! ! D28 D(13,12,16,1) -59.6176 -DE/DX = 0.0 ! ! D29 D(13,12,16,5) 60.263 -DE/DX = 0.0 ! ! D30 D(13,12,16,6) -179.8646 -DE/DX = 0.0 ! ! D31 D(14,12,16,1) 60.1048 -DE/DX = 0.0 ! ! D32 D(14,12,16,5) -180.0147 -DE/DX = 0.0 ! ! D33 D(14,12,16,6) -60.1423 -DE/DX = 0.0 ! ! D34 D(15,12,16,1) 179.831 -DE/DX = 0.0 ! ! D35 D(15,12,16,5) -60.2885 -DE/DX = 0.0 ! ! D36 D(15,12,16,6) 59.5839 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.029955 0.025234 1.342527 2 1 0 -3.763910 0.756941 1.005739 3 1 0 -2.819195 -0.688462 0.545456 4 1 0 -3.394516 -0.494327 2.228265 5 6 0 -0.685035 -0.231640 2.146281 6 6 0 -2.028380 1.766804 2.788018 7 1 0 0.227632 0.333297 2.355326 8 1 0 -0.491240 -0.917479 1.316892 9 1 0 -2.395508 1.241262 3.669167 10 1 0 -1.103592 2.295517 3.021118 11 1 0 -2.780042 2.468265 2.426844 12 6 0 -1.232145 1.476626 0.467058 13 1 0 -1.038476 0.745467 -0.318342 14 1 0 -1.989089 2.186835 0.135289 15 1 0 -0.314571 2.005291 0.726914 16 7 0 -1.752878 0.759602 1.691742 17 6 0 -1.105532 -0.973556 3.331285 18 7 0 -1.459773 -1.551511 4.272140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089730 0.000000 3 H 1.090460 1.787047 0.000000 4 H 1.089670 1.787930 1.789002 0.000000 5 C 2.492118 3.428935 2.706652 2.723419 0.000000 6 C 2.475007 2.684847 3.418011 2.700437 2.492023 7 H 3.425279 4.234768 3.688194 3.717669 1.093533 8 H 2.708216 3.689290 2.463115 3.072242 1.093534 9 H 2.700834 3.033305 3.696068 2.467080 2.722929 10 H 3.418001 3.675086 4.239850 3.695968 2.706852 11 H 2.684511 2.432317 3.675062 3.032155 3.428885 12 C 2.470851 2.686625 2.685606 3.415019 2.457090 13 H 2.691321 3.030068 2.444025 3.684185 2.674701 14 H 2.685767 2.439727 3.020703 3.680272 3.404947 15 H 3.416565 3.678866 3.682713 4.241250 2.675014 16 N 1.513992 2.124819 2.132579 2.134284 1.526255 17 C 2.942132 3.933161 3.283103 2.585684 1.459963 18 N 3.678890 4.615991 4.059687 3.006376 2.619457 6 7 8 9 10 6 C 0.000000 7 H 2.707721 0.000000 8 H 3.425256 1.777516 0.000000 9 H 1.089680 3.071065 3.717472 0.000000 10 H 1.090462 2.462873 3.688184 1.788985 0.000000 11 H 1.089720 3.689079 4.234840 1.787951 1.787034 12 C 2.470840 2.646452 2.646299 3.415013 2.685206 13 H 3.416506 2.986875 2.395589 4.241177 3.682240 14 H 2.686063 3.643902 3.643693 3.680703 3.020584 15 H 2.691127 2.396095 2.986949 3.683869 2.443390 16 N 1.513994 2.131783 2.131863 2.134286 2.132569 17 C 2.942170 2.106582 2.106722 2.585270 3.283755 18 N 3.679286 3.173958 3.173884 3.006453 4.060978 11 12 13 14 15 11 H 0.000000 12 C 2.687023 0.000000 13 H 3.679284 1.090392 0.000000 14 H 2.440498 1.089693 1.785214 0.000000 15 H 3.030289 1.090392 1.789904 1.785214 0.000000 16 N 2.124846 1.511668 2.133310 2.124932 2.133392 17 C 3.932955 3.771369 4.034763 4.580735 4.035083 18 N 4.615932 4.868273 5.150352 5.600798 5.150820 16 17 18 16 N 0.000000 17 C 2.472042 0.000000 18 N 3.476435 1.159623 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4762246 1.7562628 1.7395278 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51514 -10.47139 -10.42987 -10.42458 Alpha occ. eigenvalues -- -10.42457 -10.40306 -1.21468 -1.07873 -0.97238 Alpha occ. eigenvalues -- -0.94004 -0.93738 -0.83534 -0.74400 -0.72366 Alpha occ. eigenvalues -- -0.71781 -0.66915 -0.65222 -0.61721 -0.60855 Alpha occ. eigenvalues -- -0.60039 -0.59333 -0.59177 -0.59113 -0.52552 Alpha occ. eigenvalues -- -0.50890 -0.50045 Alpha virt. eigenvalues -- -0.18180 -0.14115 -0.12380 -0.08301 -0.07812 Alpha virt. eigenvalues -- -0.07110 -0.06117 -0.04149 -0.03694 -0.03559 Alpha virt. eigenvalues -- -0.02098 -0.02025 -0.01673 0.00410 0.01296 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03895 0.17192 0.27894 Alpha virt. eigenvalues -- 0.27957 0.28842 0.29387 0.34989 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41893 0.44267 0.47138 0.49041 Alpha virt. eigenvalues -- 0.51999 0.52641 0.54752 0.57854 0.58821 Alpha virt. eigenvalues -- 0.60942 0.61919 0.63649 0.64208 0.66895 Alpha virt. eigenvalues -- 0.68199 0.68245 0.69543 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74515 0.77620 0.77823 0.80147 Alpha virt. eigenvalues -- 0.81854 0.82391 0.99770 1.02750 1.09789 Alpha virt. eigenvalues -- 1.24652 1.25281 1.26101 1.26312 1.29060 Alpha virt. eigenvalues -- 1.30692 1.34491 1.37101 1.45175 1.52361 Alpha virt. eigenvalues -- 1.55030 1.60007 1.60932 1.61373 1.63366 Alpha virt. eigenvalues -- 1.65752 1.66699 1.68690 1.68957 1.76404 Alpha virt. eigenvalues -- 1.77188 1.81552 1.82002 1.82648 1.83822 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89071 1.89085 1.90514 Alpha virt. eigenvalues -- 1.90875 1.92024 1.94661 1.97169 2.07531 Alpha virt. eigenvalues -- 2.10271 2.11242 2.16829 2.20413 2.21349 Alpha virt. eigenvalues -- 2.31456 2.38766 2.40794 2.43288 2.43649 Alpha virt. eigenvalues -- 2.45530 2.46553 2.47904 2.49428 2.53358 Alpha virt. eigenvalues -- 2.61615 2.65554 2.67038 2.67449 2.71148 Alpha virt. eigenvalues -- 2.71232 2.73172 2.76835 2.80017 2.94400 Alpha virt. eigenvalues -- 2.99810 3.03127 3.03353 3.15010 3.19418 Alpha virt. eigenvalues -- 3.20222 3.21972 3.22344 3.23268 3.29892 Alpha virt. eigenvalues -- 3.31091 3.90473 3.97319 4.09728 4.30689 Alpha virt. eigenvalues -- 4.32285 4.33550 4.54453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953184 0.389951 0.388590 0.387882 -0.042339 -0.044230 2 H 0.389951 0.490776 -0.022771 -0.020529 0.003876 -0.003286 3 H 0.388590 -0.022771 0.497740 -0.021639 -0.001301 0.003662 4 H 0.387882 -0.020529 -0.021639 0.469172 -0.006119 -0.002679 5 C -0.042339 0.003876 -0.001301 -0.006119 5.056386 -0.042347 6 C -0.044230 -0.003286 0.003662 -0.002679 -0.042347 4.953225 7 H 0.003578 -0.000144 0.000016 0.000103 0.386241 -0.002919 8 H -0.002919 -0.000047 0.003119 -0.000256 0.386262 0.003577 9 H -0.002683 -0.000363 0.000029 0.002660 -0.006125 0.387878 10 H 0.003662 0.000030 -0.000188 0.000029 -0.001305 0.388586 11 H -0.003283 0.003274 0.000031 -0.000364 0.003876 0.389957 12 C -0.043503 -0.002944 -0.002725 0.003515 -0.045893 -0.043502 13 H -0.002929 -0.000404 0.003105 0.000025 -0.003099 0.003737 14 H -0.003012 0.002969 -0.000379 -0.000007 0.003616 -0.003007 15 H 0.003736 0.000032 0.000011 -0.000174 -0.003096 -0.002934 16 N 0.229791 -0.028142 -0.029747 -0.027982 0.221236 0.229806 17 C -0.005716 0.000176 -0.001205 0.009673 0.258809 -0.005726 18 N -0.001579 0.000025 -0.000019 0.002224 -0.080156 -0.001581 7 8 9 10 11 12 1 C 0.003578 -0.002919 -0.002683 0.003662 -0.003283 -0.043503 2 H -0.000144 -0.000047 -0.000363 0.000030 0.003274 -0.002944 3 H 0.000016 0.003119 0.000029 -0.000188 0.000031 -0.002725 4 H 0.000103 -0.000256 0.002660 0.000029 -0.000364 0.003515 5 C 0.386241 0.386262 -0.006125 -0.001305 0.003876 -0.045893 6 C -0.002919 0.003577 0.387878 0.388586 0.389957 -0.043502 7 H 0.471689 -0.020934 -0.000257 0.003121 -0.000047 -0.002249 8 H -0.020934 0.471643 0.000103 0.000015 -0.000144 -0.002248 9 H -0.000257 0.000103 0.469173 -0.021642 -0.020523 0.003515 10 H 0.003121 0.000015 -0.021642 0.497754 -0.022770 -0.002728 11 H -0.000047 -0.000144 -0.020523 -0.022770 0.490749 -0.002940 12 C -0.002249 -0.002248 0.003515 -0.002728 -0.002940 4.926331 13 H -0.000470 0.003456 -0.000174 0.000012 0.000032 0.389356 14 H -0.000018 -0.000017 -0.000007 -0.000379 0.002964 0.391928 15 H 0.003452 -0.000470 0.000025 0.003108 -0.000404 0.389358 16 N -0.031023 -0.031020 -0.027985 -0.029747 -0.028141 0.234951 17 C -0.029266 -0.029265 0.009685 -0.001202 0.000176 0.004182 18 N -0.000372 -0.000377 0.002224 -0.000019 0.000025 -0.000043 13 14 15 16 17 18 1 C -0.002929 -0.003012 0.003736 0.229791 -0.005716 -0.001579 2 H -0.000404 0.002969 0.000032 -0.028142 0.000176 0.000025 3 H 0.003105 -0.000379 0.000011 -0.029747 -0.001205 -0.000019 4 H 0.000025 -0.000007 -0.000174 -0.027982 0.009673 0.002224 5 C -0.003099 0.003616 -0.003096 0.221236 0.258809 -0.080156 6 C 0.003737 -0.003007 -0.002934 0.229806 -0.005726 -0.001581 7 H -0.000470 -0.000018 0.003452 -0.031023 -0.029266 -0.000372 8 H 0.003456 -0.000017 -0.000470 -0.031020 -0.029265 -0.000377 9 H -0.000174 -0.000007 0.000025 -0.027985 0.009685 0.002224 10 H 0.000012 -0.000379 0.003108 -0.029747 -0.001202 -0.000019 11 H 0.000032 0.002964 -0.000404 -0.028141 0.000176 0.000025 12 C 0.389356 0.391928 0.389358 0.234951 0.004182 -0.000043 13 H 0.495959 -0.022244 -0.023096 -0.028729 0.000126 0.000001 14 H -0.022244 0.488286 -0.022244 -0.028049 -0.000216 0.000000 15 H -0.023096 -0.022244 0.495938 -0.028721 0.000126 0.000001 16 N -0.028729 -0.028049 -0.028721 6.853295 -0.037538 -0.001095 17 C 0.000126 -0.000216 0.000126 -0.037538 4.680746 0.792354 18 N 0.000001 0.000000 0.000001 -0.001095 0.792354 6.682861 Mulliken charges: 1 1 C -0.208185 2 H 0.187520 3 H 0.183671 4 H 0.204463 5 C -0.088524 6 C -0.208217 7 H 0.219500 8 H 0.219522 9 H 0.204466 10 H 0.183663 11 H 0.187533 12 C -0.194360 13 H 0.185338 14 H 0.189816 15 H 0.185350 16 N -0.411164 17 C 0.354079 18 N -0.394474 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367471 5 C 0.350499 6 C 0.367445 12 C 0.366144 16 N -0.411164 17 C 0.354079 18 N -0.394474 Electronic spatial extent (au): = 2266.9777 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7370 Y= 5.0782 Z= 5.9319 Tot= 10.9926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0600 YY= -34.2422 ZZ= -35.6500 XY= -9.1636 XZ= -9.1275 YZ= 12.9673 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2574 YY= -3.9248 ZZ= -5.3326 XY= -9.1636 XZ= -9.1275 YZ= 12.9673 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 144.5389 YYY= -13.0095 ZZZ= -293.2357 XYY= 55.7259 XXY= 8.7581 XXZ= -63.0549 XZZ= 60.1738 YZZ= 36.6240 YYZ= -86.1534 XYZ= -23.5174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -695.0055 YYYY= -385.0861 ZZZZ= -1831.9272 XXXY= 27.8268 XXXZ= 344.1437 YYYX= 35.4892 YYYZ= 80.3320 ZZZX= 461.8447 ZZZY= 223.6198 XXYY= -182.0239 XXZZ= -377.5607 YYZZ= -350.5180 XXYZ= 57.3703 YYXZ= 133.8978 ZZXY= -59.5135 N-N= 3.158971016308D+02 E-N=-1.330053116459D+03 KE= 3.033939264516D+02 1\1\GINC-CX1-28-18-2\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\19 -Nov-2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultra fine scf=conver=9\\[N(CH3)3]+ optimization\\1,1\C,-3.0299548847,0.0252 339998,1.3425266871\H,-3.7639095641,0.7569411423,1.0057389005\H,-2.819 195251,-0.6884618078,0.5454555817\H,-3.3945162583,-0.4943269393,2.2282 648464\C,-0.6850352478,-0.231639661,2.1462805897\C,-2.0283803536,1.766 8037191,2.7880175029\H,0.2276317782,0.3332968803,2.3553264225\H,-0.491 2403511,-0.9174787046,1.3168919384\H,-2.3955080156,1.2412620443,3.6691 671162\H,-1.1035915551,2.2955168348,3.0211180868\H,-2.780042004,2.4682 650953,2.426843766\C,-1.2321451741,1.476626404,0.4670575124\H,-1.03847 6383,0.7454670133,-0.3183424767\H,-1.9890889851,2.1868348382,0.1352892 976\H,-0.3145709825,2.0052907995,0.7269143061\N,-1.7528782309,0.759601 5997,1.6917424179\C,-1.1055322494,-0.9735564869,3.3312845518\N,-1.4597 729076,-1.5515111011,4.2721396227\\Version=ES64L-G09RevD.01\HF=-306.39 37601\RMSD=2.961e-10\RMSF=2.093e-05\Dipole=0.0770597,1.4217255,-1.7655 577\Quadrupole=6.882663,-2.9180175,-3.9646455,-6.812943,-6.7861013,9.6 408887\PG=C01 [X(C5H11N2)]\\@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 1 hours 22 minutes 21.9 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 15:36:01 2013.