Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83317/Gau-20371.inp" -scrdir="/home/scan-user-1/run/83317/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20375. 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 18-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5763567.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 -2.761 1.13177 2.11222 H -3.14955 2.17842 2.11222 H -3.14957 0.60756 1.20631 H -3.1529 0.6094 3.01801 C -0.71379 -0.28486 2.07767 C -0.71416 1.87216 3.32064 H 0.40236 -0.27953 2.05168 H -1.04345 -0.84977 2.98273 H -1.08848 -0.8192 1.17183 H -1.04447 1.37273 4.26321 H 0.40199 1.89164 3.30347 H -1.08868 2.9239 3.32819 C -0.77593 1.84293 0.87806 H -0.15666 1.16436 0.2426 H -1.64409 2.19494 0.26939 H -0.15508 2.7319 1.14704 N -1.24693 1.13177 2.11222 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(1,17) 1.5141 estimate D2E/DX2 ! ! R5 R(5,7) 1.1165 estimate D2E/DX2 ! ! R6 R(5,8) 1.1167 estimate D2E/DX2 ! ! R7 R(5,9) 1.1165 estimate D2E/DX2 ! ! R8 R(5,17) 1.514 estimate D2E/DX2 ! ! R9 R(6,10) 1.1167 estimate D2E/DX2 ! ! R10 R(6,11) 1.1164 estimate D2E/DX2 ! ! R11 R(6,12) 1.1165 estimate D2E/DX2 ! ! R12 R(6,17) 1.514 estimate D2E/DX2 ! ! R13 R(13,14) 1.117 estimate D2E/DX2 ! ! R14 R(13,15) 1.1172 estimate D2E/DX2 ! ! R15 R(13,16) 1.1172 estimate D2E/DX2 ! ! R16 R(13,17) 1.5002 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(2,1,17) 110.3664 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4462 estimate D2E/DX2 ! ! A5 A(3,1,17) 110.3674 estimate D2E/DX2 ! ! A6 A(4,1,17) 110.5459 estimate D2E/DX2 ! ! A7 A(7,5,8) 108.4467 estimate D2E/DX2 ! ! A8 A(7,5,9) 108.5976 estimate D2E/DX2 ! ! A9 A(7,5,17) 110.3714 estimate D2E/DX2 ! ! A10 A(8,5,9) 108.4451 estimate D2E/DX2 ! ! A11 A(8,5,17) 110.5421 estimate D2E/DX2 ! ! A12 A(9,5,17) 110.3742 estimate D2E/DX2 ! ! A13 A(10,6,11) 108.4512 estimate D2E/DX2 ! ! A14 A(10,6,12) 108.4449 estimate D2E/DX2 ! ! A15 A(10,6,17) 110.5421 estimate D2E/DX2 ! ! A16 A(11,6,12) 108.6049 estimate D2E/DX2 ! ! A17 A(11,6,17) 110.3677 estimate D2E/DX2 ! ! A18 A(12,6,17) 110.3667 estimate D2E/DX2 ! ! A19 A(14,13,15) 108.1971 estimate D2E/DX2 ! ! A20 A(14,13,16) 108.1957 estimate D2E/DX2 ! ! A21 A(14,13,17) 110.7359 estimate D2E/DX2 ! ! A22 A(15,13,16) 108.1987 estimate D2E/DX2 ! ! A23 A(15,13,17) 110.7071 estimate D2E/DX2 ! ! A24 A(16,13,17) 110.7081 estimate D2E/DX2 ! ! A25 A(1,17,5) 110.6182 estimate D2E/DX2 ! ! A26 A(1,17,6) 110.6028 estimate D2E/DX2 ! ! A27 A(1,17,13) 108.2972 estimate D2E/DX2 ! ! A28 A(5,17,6) 110.6013 estimate D2E/DX2 ! ! A29 A(5,17,13) 108.3134 estimate D2E/DX2 ! ! A30 A(6,17,13) 108.3183 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -178.603 estimate D2E/DX2 ! ! D2 D(2,1,17,6) 58.5042 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0478 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -58.5474 estimate D2E/DX2 ! ! D5 D(3,1,17,6) 178.5598 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0077 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 61.4253 estimate D2E/DX2 ! ! D8 D(4,1,17,6) -61.4675 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9804 estimate D2E/DX2 ! ! D10 D(7,5,17,1) 178.5705 estimate D2E/DX2 ! ! D11 D(7,5,17,6) -58.5358 estimate D2E/DX2 ! ! D12 D(7,5,17,13) 60.0252 estimate D2E/DX2 ! ! D13 D(8,5,17,1) -61.456 estimate D2E/DX2 ! ! D14 D(8,5,17,6) 61.4376 estimate D2E/DX2 ! ! D15 D(8,5,17,13) 179.9987 estimate D2E/DX2 ! ! D16 D(9,5,17,1) 58.5172 estimate D2E/DX2 ! ! D17 D(9,5,17,6) -178.5891 estimate D2E/DX2 ! ! D18 D(9,5,17,13) -60.0281 estimate D2E/DX2 ! ! D19 D(10,6,17,1) 61.4235 estimate D2E/DX2 ! ! D20 D(10,6,17,5) -61.4791 estimate D2E/DX2 ! ! D21 D(10,6,17,13) 179.9628 estimate D2E/DX2 ! ! D22 D(11,6,17,1) -178.5999 estimate D2E/DX2 ! ! D23 D(11,6,17,5) 58.4975 estimate D2E/DX2 ! ! D24 D(11,6,17,13) -60.0606 estimate D2E/DX2 ! ! D25 D(12,6,17,1) -58.5446 estimate D2E/DX2 ! ! D26 D(12,6,17,5) 178.5528 estimate D2E/DX2 ! ! D27 D(12,6,17,13) 59.9947 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -119.9453 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 0.0627 estimate D2E/DX2 ! ! D30 D(14,13,17,6) 120.0624 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 0.0605 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 120.0685 estimate D2E/DX2 ! ! D33 D(15,13,17,6) -119.9318 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 120.05 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -119.942 estimate D2E/DX2 ! ! D36 D(16,13,17,6) 0.0578 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761000 1.131766 2.112220 2 1 0 -3.149550 2.178421 2.112220 3 1 0 -3.149566 0.607565 1.206308 4 1 0 -3.152896 0.609404 3.018008 5 6 0 -0.713786 -0.284861 2.077672 6 6 0 -0.714160 1.872165 3.320642 7 1 0 0.402355 -0.279533 2.051684 8 1 0 -1.043453 -0.849774 2.982727 9 1 0 -1.088485 -0.819204 1.171833 10 1 0 -1.044466 1.372729 4.263206 11 1 0 0.401986 1.891636 3.303469 12 1 0 -1.088683 2.923903 3.328191 13 6 0 -0.775934 1.842935 0.878061 14 1 0 -0.156658 1.164357 0.242604 15 1 0 -1.644088 2.194945 0.269394 16 1 0 -0.155081 2.731903 1.147044 17 7 0 -1.246932 1.131766 2.112220 --------------------------------------------------------------------- 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 2.763015 3.789907 3.116924 2.565189 1.116661 9 H 2.736406 3.757402 2.506973 3.116260 1.116452 10 H 2.762479 3.115647 3.789663 2.564890 2.762881 11 H 3.464240 3.756957 4.319774 3.789828 2.735812 12 H 2.736235 2.506292 3.757000 3.116744 3.464176 13 C 2.443235 2.696248 2.695925 3.427962 2.443450 14 H 3.206107 3.671674 3.193155 4.121684 2.403768 15 H 2.402884 2.379642 2.379926 3.513591 3.206988 16 H 3.206683 3.194488 3.671956 4.122184 3.206101 17 N 1.514068 2.171507 2.171515 2.173939 1.514025 6 7 8 9 10 6 C 0.000000 7 H 2.736177 0.000000 8 H 2.762530 1.811733 0.000000 9 H 3.464241 1.813281 1.811712 0.000000 10 H 1.116676 3.116744 2.564985 3.789867 0.000000 11 H 1.116448 2.506180 3.115686 3.756864 1.811790 12 H 1.116457 3.756949 3.789727 4.319807 1.811725 13 C 2.443537 2.696410 3.428100 2.696474 3.428179 14 H 3.207198 2.381194 3.514456 2.380396 4.122725 15 H 3.206099 3.672537 4.122288 3.195025 4.121422 16 H 2.403383 3.193408 4.121571 3.671814 3.514090 17 N 1.514041 2.171538 2.173865 2.171570 2.173890 11 12 13 14 15 11 H 0.000000 12 H 1.813362 0.000000 13 C 2.696753 2.696191 0.000000 14 H 3.195295 3.672263 1.117038 0.000000 15 H 3.672060 3.193132 1.117174 1.809772 0.000000 16 H 2.380450 2.380311 1.117173 1.809755 1.809899 17 N 2.171499 2.171493 1.500250 2.164537 2.164276 16 17 16 H 0.000000 17 N 2.164288 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5905386 4.5899660 4.4817514 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1462056109 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.80D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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=43473329. 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) = -214.167410725 A.U. after 12 cycles NFock= 12 Conv=0.91D-09 -V/T= 2.0122 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.65299 -10.42091 -10.42090 -10.42089 -10.41615 Alpha occ. eigenvalues -- -1.19501 -0.91951 -0.91949 -0.91533 -0.80369 Alpha occ. eigenvalues -- -0.69394 -0.69393 -0.69260 -0.62013 -0.62010 Alpha occ. eigenvalues -- -0.57615 -0.57612 -0.57385 -0.57246 -0.56204 Alpha occ. eigenvalues -- -0.56201 Alpha virt. eigenvalues -- -0.12644 -0.07709 -0.06846 -0.06843 -0.06807 Alpha virt. eigenvalues -- -0.05201 -0.05198 -0.02913 -0.02912 -0.02435 Alpha virt. eigenvalues -- -0.01318 0.00181 0.00182 0.02794 0.04263 Alpha virt. eigenvalues -- 0.04263 0.28812 0.28820 0.28823 0.35559 Alpha virt. eigenvalues -- 0.35565 0.37055 0.42321 0.42327 0.49957 Alpha virt. eigenvalues -- 0.51421 0.51425 0.52963 0.61155 0.61158 Alpha virt. eigenvalues -- 0.62476 0.65891 0.66656 0.66666 0.67303 Alpha virt. eigenvalues -- 0.70445 0.70526 0.70530 0.75515 0.75517 Alpha virt. eigenvalues -- 0.75632 0.76518 0.76520 0.77965 1.01984 Alpha virt. eigenvalues -- 1.01991 1.14110 1.19083 1.19096 1.29763 Alpha virt. eigenvalues -- 1.37664 1.37673 1.54980 1.54986 1.59659 Alpha virt. eigenvalues -- 1.61054 1.62098 1.62101 1.69797 1.69802 Alpha virt. eigenvalues -- 1.71478 1.81602 1.81690 1.81693 1.83432 Alpha virt. eigenvalues -- 1.83829 1.86427 1.86430 1.88514 1.88532 Alpha virt. eigenvalues -- 1.89679 1.90791 1.93233 1.93242 2.10823 Alpha virt. eigenvalues -- 2.10827 2.13045 2.17968 2.22371 2.22373 Alpha virt. eigenvalues -- 2.31764 2.37547 2.37550 2.40794 2.40799 Alpha virt. eigenvalues -- 2.47125 2.48346 2.48353 2.52805 2.59953 Alpha virt. eigenvalues -- 2.59961 2.61832 2.65548 2.65554 2.69871 Alpha virt. eigenvalues -- 2.70589 2.70594 2.89186 2.96313 2.96539 Alpha virt. eigenvalues -- 2.96543 3.16635 3.16638 3.17228 3.18961 Alpha virt. eigenvalues -- 3.20231 3.20244 3.26866 3.26871 4.00133 Alpha virt. eigenvalues -- 4.27791 4.31345 4.31353 4.31650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945488 0.385931 0.385931 0.384384 -0.043172 -0.043198 2 H 0.385931 0.501582 -0.023837 -0.023348 0.003339 -0.002424 3 H 0.385931 -0.023837 0.501581 -0.023347 -0.002422 0.003340 4 H 0.384384 -0.023348 -0.023347 0.504153 -0.002417 -0.002420 5 C -0.043172 0.003339 -0.002422 -0.002417 4.945429 -0.043203 6 C -0.043198 -0.002424 0.003340 -0.002420 -0.043203 4.945457 7 H 0.003339 -0.000151 0.000011 -0.000004 0.385928 -0.002428 8 H -0.002422 -0.000004 -0.000267 0.002380 0.384391 -0.002418 9 H -0.002420 0.000011 0.002875 -0.000268 0.385923 0.003340 10 H -0.002420 -0.000268 -0.000004 0.002380 -0.002422 0.384389 11 H 0.003340 0.000011 -0.000151 -0.000004 -0.002423 0.385926 12 H -0.002425 0.002878 0.000011 -0.000267 0.003341 0.385927 13 C -0.042504 -0.003744 -0.003737 0.004099 -0.042473 -0.042472 14 H 0.001701 0.000037 0.000365 -0.000175 -0.002319 0.001711 15 H -0.002323 0.000345 0.000335 0.000456 0.001712 0.001702 16 H 0.001712 0.000363 0.000037 -0.000175 0.001703 -0.002320 17 N 0.242950 -0.026901 -0.026904 -0.028496 0.242942 0.242948 7 8 9 10 11 12 1 C 0.003339 -0.002422 -0.002420 -0.002420 0.003340 -0.002425 2 H -0.000151 -0.000004 0.000011 -0.000268 0.000011 0.002878 3 H 0.000011 -0.000267 0.002875 -0.000004 -0.000151 0.000011 4 H -0.000004 0.002380 -0.000268 0.002380 -0.000004 -0.000267 5 C 0.385928 0.384391 0.385923 -0.002422 -0.002423 0.003341 6 C -0.002428 -0.002418 0.003340 0.384389 0.385926 0.385927 7 H 0.501583 -0.023348 -0.023841 -0.000267 0.002879 0.000011 8 H -0.023348 0.504157 -0.023346 0.002380 -0.000268 -0.000004 9 H -0.023841 -0.023346 0.501591 -0.000004 0.000011 -0.000151 10 H -0.000267 0.002380 -0.000004 0.504145 -0.023342 -0.023350 11 H 0.002879 -0.000268 0.000011 -0.023342 0.501578 -0.023835 12 H 0.000011 -0.000004 -0.000151 -0.023350 -0.023835 0.501601 13 C -0.003728 0.004096 -0.003737 0.004096 -0.003736 -0.003733 14 H 0.000337 0.000454 0.000347 -0.000175 0.000362 0.000037 15 H 0.000036 -0.000175 0.000362 -0.000175 0.000036 0.000365 16 H 0.000364 -0.000175 0.000036 0.000454 0.000348 0.000338 17 N -0.026901 -0.028498 -0.026898 -0.028496 -0.026904 -0.026907 13 14 15 16 17 1 C -0.042504 0.001701 -0.002323 0.001712 0.242950 2 H -0.003744 0.000037 0.000345 0.000363 -0.026901 3 H -0.003737 0.000365 0.000335 0.000037 -0.026904 4 H 0.004099 -0.000175 0.000456 -0.000175 -0.028496 5 C -0.042473 -0.002319 0.001712 0.001703 0.242942 6 C -0.042472 0.001711 0.001702 -0.002320 0.242948 7 H -0.003728 0.000337 0.000036 0.000364 -0.026901 8 H 0.004096 0.000454 -0.000175 -0.000175 -0.028498 9 H -0.003737 0.000347 0.000362 0.000036 -0.026898 10 H 0.004096 -0.000175 -0.000175 0.000454 -0.028496 11 H -0.003736 0.000362 0.000036 0.000348 -0.026904 12 H -0.003733 0.000037 0.000365 0.000338 -0.026907 13 C 4.979137 0.387579 0.387584 0.387566 0.210660 14 H 0.387579 0.496188 -0.021459 -0.021455 -0.030365 15 H 0.387584 -0.021459 0.496260 -0.021449 -0.030405 16 H 0.387566 -0.021455 -0.021449 0.496264 -0.030400 17 N 0.210660 -0.030365 -0.030405 -0.030400 6.768687 Mulliken charges: 1 1 C -0.213893 2 H 0.186180 3 H 0.186182 4 H 0.183070 5 C -0.213858 6 C -0.213857 7 H 0.186179 8 H 0.183068 9 H 0.186167 10 H 0.183079 11 H 0.186171 12 H 0.186163 13 C -0.214954 14 H 0.186831 15 H 0.186793 16 H 0.186789 17 N -0.370113 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.341539 5 C 0.341557 6 C 0.341556 13 C 0.345461 17 N -0.370113 Electronic spatial extent (au): = 1541.0922 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9532 Y= 5.4912 Z= 10.0503 Tot= 12.9074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2245 YY= -19.3849 ZZ= -4.8418 XY= -6.8764 XZ= -12.3365 YZ= 11.6710 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0741 YY= -5.2345 ZZ= 9.3086 XY= -6.8764 XZ= -12.3365 YZ= 11.6710 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 83.2026 YYY= -82.1989 ZZZ= -118.5499 XYY= 25.9539 XXY= -20.3248 XXZ= -39.0115 XZZ= 7.5621 YZZ= -3.3061 YYZ= -40.1924 XYZ= -13.5854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.5679 YYYY= -375.8136 ZZZZ= -762.4868 XXXY= 93.2708 XXXZ= 177.3099 YYYX= 107.1272 YYYZ= -171.2761 ZZZX= 153.4928 ZZZY= -126.5623 XXYY= -126.9141 XXZZ= -185.4458 YYZZ= -171.0743 XXYZ= -45.5060 YYXZ= 55.4991 ZZXY= 12.2119 N-N= 2.111462056109D+02 E-N=-9.075310041143D+02 KE= 2.115955417237D+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 -0.022289294 -0.003565191 0.006148084 2 1 0.009685969 -0.013762425 0.000145051 3 1 0.009683606 0.006761445 0.011980767 4 1 0.009025941 0.006715220 -0.011643936 5 6 0.004672588 -0.022233445 0.005679998 6 6 0.004665811 0.006232997 0.022058232 7 1 -0.016283996 0.004220952 0.000596535 8 1 0.002842071 0.010996318 -0.011553983 9 1 0.003184551 0.011273144 0.012088835 10 1 0.002855653 0.004479866 -0.015314030 11 1 -0.016282674 -0.002619097 -0.003347437 12 1 0.003197782 -0.016111996 -0.003676496 13 6 0.012076222 0.018371893 -0.031664206 14 1 -0.009831905 0.009695249 0.010736316 15 1 0.012883844 -0.005968379 0.010343261 16 1 -0.009881799 -0.014185435 -0.003074647 17 7 -0.000204370 -0.000301118 0.000497654 ------------------------------------------------------------------- Cartesian Forces: Max 0.031664206 RMS 0.011323269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017527428 RMS 0.007064279 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00366 0.04327 Eigenvalues --- 0.04989 0.04991 0.05532 0.05532 0.05532 Eigenvalues --- 0.05544 0.05544 0.05544 0.05573 0.05576 Eigenvalues --- 0.14390 0.14394 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.30945 Eigenvalues --- 0.30948 0.30949 0.31852 0.31852 0.31866 Eigenvalues --- 0.31903 0.31905 0.31906 0.31926 0.31926 Eigenvalues --- 0.31926 0.31927 0.31927 0.31927 0.32351 RFO step: Lambda=-1.47866645D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04733126 RMS(Int)= 0.00085781 Iteration 2 RMS(Cart)= 0.00070187 RMS(Int)= 0.00039762 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00039762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10978 -0.01627 0.00000 -0.04871 -0.04871 2.06107 R2 2.10977 -0.01627 0.00000 -0.04869 -0.04869 2.06108 R3 2.11015 -0.01575 0.00000 -0.04719 -0.04719 2.06297 R4 2.86117 -0.00611 0.00000 -0.01883 -0.01883 2.84234 R5 2.10980 -0.01627 0.00000 -0.04872 -0.04872 2.06108 R6 2.11018 -0.01577 0.00000 -0.04723 -0.04723 2.06295 R7 2.10979 -0.01627 0.00000 -0.04871 -0.04871 2.06108 R8 2.86109 -0.00611 0.00000 -0.01883 -0.01883 2.84226 R9 2.11021 -0.01577 0.00000 -0.04726 -0.04726 2.06296 R10 2.10978 -0.01627 0.00000 -0.04871 -0.04871 2.06107 R11 2.10980 -0.01628 0.00000 -0.04872 -0.04872 2.06108 R12 2.86112 -0.00610 0.00000 -0.01882 -0.01882 2.84230 R13 2.11090 -0.01745 0.00000 -0.05233 -0.05233 2.05857 R14 2.11115 -0.01753 0.00000 -0.05259 -0.05259 2.05857 R15 2.11115 -0.01752 0.00000 -0.05256 -0.05256 2.05859 R16 2.83506 0.01663 0.00000 0.04917 0.04917 2.88423 A1 1.89552 0.00462 0.00000 0.02620 0.02583 1.92136 A2 1.89274 0.00419 0.00000 0.02405 0.02378 1.91652 A3 1.92626 -0.00450 0.00000 -0.02579 -0.02610 1.90016 A4 1.89274 0.00418 0.00000 0.02404 0.02377 1.91652 A5 1.92627 -0.00450 0.00000 -0.02578 -0.02609 1.90018 A6 1.92939 -0.00356 0.00000 -0.02023 -0.02050 1.90889 A7 1.89275 0.00419 0.00000 0.02406 0.02379 1.91654 A8 1.89538 0.00463 0.00000 0.02629 0.02592 1.92131 A9 1.92634 -0.00451 0.00000 -0.02587 -0.02618 1.90017 A10 1.89272 0.00419 0.00000 0.02408 0.02380 1.91653 A11 1.92932 -0.00354 0.00000 -0.02014 -0.02041 1.90892 A12 1.92639 -0.00452 0.00000 -0.02592 -0.02623 1.90016 A13 1.89283 0.00418 0.00000 0.02401 0.02373 1.91657 A14 1.89272 0.00418 0.00000 0.02406 0.02379 1.91651 A15 1.92932 -0.00355 0.00000 -0.02017 -0.02044 1.90888 A16 1.89551 0.00461 0.00000 0.02618 0.02582 1.92133 A17 1.92628 -0.00449 0.00000 -0.02578 -0.02609 1.90019 A18 1.92626 -0.00450 0.00000 -0.02581 -0.02612 1.90014 A19 1.88840 0.00127 0.00000 0.00721 0.00719 1.89558 A20 1.88837 0.00127 0.00000 0.00722 0.00720 1.89557 A21 1.93271 -0.00126 0.00000 -0.00725 -0.00727 1.92543 A22 1.88842 0.00123 0.00000 0.00713 0.00711 1.89553 A23 1.93220 -0.00117 0.00000 -0.00666 -0.00668 1.92552 A24 1.93222 -0.00118 0.00000 -0.00673 -0.00675 1.92547 A25 1.93065 -0.00175 0.00000 -0.02989 -0.03156 1.89909 A26 1.93038 -0.00172 0.00000 -0.02966 -0.03134 1.89905 A27 1.89014 0.00184 0.00000 0.03135 0.03196 1.92210 A28 1.93036 -0.00170 0.00000 -0.02958 -0.03125 1.89911 A29 1.89043 0.00180 0.00000 0.03099 0.03160 1.92202 A30 1.89051 0.00178 0.00000 0.03090 0.03151 1.92202 D1 -3.11721 -0.00226 0.00000 -0.03907 -0.03877 3.12721 D2 1.02109 0.00230 0.00000 0.03973 0.03938 1.06047 D3 -1.04803 0.00002 0.00000 0.00032 0.00030 -1.04773 D4 -1.02184 -0.00230 0.00000 -0.03963 -0.03928 -1.06112 D5 3.11646 0.00226 0.00000 0.03917 0.03887 -3.12786 D6 1.04733 -0.00002 0.00000 -0.00024 -0.00021 1.04712 D7 1.07207 -0.00228 0.00000 -0.03935 -0.03903 1.03305 D8 -1.07281 0.00228 0.00000 0.03945 0.03912 -1.03369 D9 3.14125 0.00000 0.00000 0.00004 0.00004 3.14129 D10 3.11664 0.00227 0.00000 0.03910 0.03880 -3.12774 D11 -1.02164 -0.00230 0.00000 -0.03974 -0.03940 -1.06104 D12 1.04764 -0.00004 0.00000 -0.00051 -0.00048 1.04716 D13 -1.07261 0.00230 0.00000 0.03940 0.03908 -1.03353 D14 1.07229 -0.00228 0.00000 -0.03944 -0.03912 1.03317 D15 3.14157 -0.00002 0.00000 -0.00021 -0.00021 3.14136 D16 1.02132 0.00232 0.00000 0.03969 0.03934 1.06066 D17 -3.11697 -0.00226 0.00000 -0.03916 -0.03886 3.12736 D18 -1.04769 0.00000 0.00000 0.00008 0.00006 -1.04763 D19 1.07204 -0.00230 0.00000 -0.03949 -0.03917 1.03287 D20 -1.07301 0.00229 0.00000 0.03948 0.03916 -1.03385 D21 3.14094 0.00001 0.00000 0.00019 0.00019 3.14113 D22 -3.11716 -0.00228 0.00000 -0.03922 -0.03892 3.12711 D23 1.02097 0.00231 0.00000 0.03975 0.03941 1.06038 D24 -1.04825 0.00003 0.00000 0.00046 0.00043 -1.04782 D25 -1.02180 -0.00232 0.00000 -0.03981 -0.03947 -1.06126 D26 3.11633 0.00227 0.00000 0.03915 0.03886 -3.12799 D27 1.04710 -0.00001 0.00000 -0.00013 -0.00011 1.04700 D28 -2.09344 0.00001 0.00000 0.00029 0.00028 -2.09316 D29 0.00109 -0.00001 0.00000 0.00017 0.00018 0.00127 D30 2.09548 0.00001 0.00000 0.00018 0.00018 2.09566 D31 0.00106 0.00001 0.00000 0.00022 0.00022 0.00127 D32 2.09559 -0.00001 0.00000 0.00010 0.00011 2.09570 D33 -2.09320 0.00000 0.00000 0.00011 0.00011 -2.09310 D34 2.09527 0.00002 0.00000 0.00039 0.00039 2.09566 D35 -2.09338 0.00000 0.00000 0.00028 0.00028 -2.09310 D36 0.00101 0.00001 0.00000 0.00029 0.00028 0.00129 Item Value Threshold Converged? Maximum Force 0.017527 0.000450 NO RMS Force 0.007064 0.000300 NO Maximum Displacement 0.154215 0.001800 NO RMS Displacement 0.047802 0.001200 NO Predicted change in Energy=-7.911118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742130 1.120203 2.132088 2 1 0 -3.111205 2.146484 2.141724 3 1 0 -3.111068 0.597753 1.248627 4 1 0 -3.071289 0.600209 3.033761 5 6 0 -0.730775 -0.271435 2.097939 6 6 0 -0.731075 1.847955 3.319228 7 1 0 0.359666 -0.255014 2.082247 8 1 0 -1.080221 -0.776969 3.000193 9 1 0 -1.110314 -0.786946 1.214893 10 1 0 -1.081119 1.321130 4.208985 11 1 0 0.359371 1.852955 3.297650 12 1 0 -1.110323 2.870566 3.322046 13 6 0 -0.759411 1.867745 0.835244 14 1 0 -0.156621 1.200099 0.220774 15 1 0 -1.610403 2.208345 0.246619 16 1 0 -0.154687 2.732822 1.104776 17 7 0 -1.238789 1.144217 2.090714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090670 0.000000 3 H 1.090676 1.787789 0.000000 4 H 1.091674 1.785578 1.785579 0.000000 5 C 2.446094 3.393332 2.672567 2.667121 0.000000 6 C 2.446071 2.672200 3.393341 2.667388 2.446091 7 H 3.393353 4.221099 3.669895 3.661726 1.090677 8 H 2.667360 3.661754 3.013666 2.421176 1.091669 9 H 2.672319 3.669822 2.433423 3.012956 1.090675 10 H 2.666989 3.012644 3.661651 2.421085 2.667493 11 H 3.393342 3.669771 4.221134 3.661753 2.672220 12 H 2.672558 2.433307 3.669841 3.013804 3.393327 13 C 2.484311 2.704722 2.704451 3.432915 2.484212 14 H 3.216265 3.649008 3.185602 4.094881 2.453327 15 H 2.453539 2.418193 2.418682 3.533900 3.217211 16 H 3.217262 3.187484 3.649576 4.095801 3.216180 17 N 1.504102 2.124402 2.124421 2.131511 1.504062 6 7 8 9 10 6 C 0.000000 7 H 2.672511 0.000000 8 H 2.667192 1.785592 0.000000 9 H 3.393339 1.787763 1.785582 0.000000 10 H 1.091669 3.013819 2.421404 3.661888 0.000000 11 H 1.090671 2.433256 3.012873 3.669731 1.785603 12 H 1.090675 3.669771 3.661831 4.221077 1.785572 13 C 2.484225 2.704340 3.432847 2.704561 3.432843 14 H 3.217162 2.418467 3.533696 2.417881 4.095750 15 H 3.216213 3.649499 4.095774 3.187383 4.094831 16 H 2.453367 3.185463 4.094857 3.648851 3.533732 17 N 1.504083 2.124377 2.131490 2.124373 2.131485 11 12 13 14 15 11 H 0.000000 12 H 1.787772 0.000000 13 C 2.704688 2.704252 0.000000 14 H 3.187418 3.649369 1.089348 0.000000 15 H 3.648987 3.185415 1.089347 1.769382 0.000000 16 H 2.418081 2.418367 1.089357 1.769380 1.769356 17 N 2.124410 2.124374 1.526271 2.161223 2.161286 16 17 16 H 0.000000 17 N 2.161254 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6790421 4.5719979 4.5719384 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9609630737 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.65D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002511 0.003885 -0.006582 Rot= 1.000000 -0.000004 0.000002 -0.000005 Ang= 0.00 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=43473329. 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) = -214.174878491 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 -0.004665003 0.000455532 -0.000803912 2 1 -0.000033829 -0.000294431 -0.000199832 3 1 -0.000033257 0.000317822 0.000153758 4 1 0.001030163 0.000320780 -0.000553345 5 6 0.002066721 -0.004210380 -0.000913631 6 6 0.002048544 0.002898423 0.003175324 7 1 -0.000267435 -0.000134427 -0.000190979 8 1 -0.000077774 0.001090672 -0.000535088 9 1 0.000307828 0.000080795 0.000151874 10 1 -0.000072603 -0.000083354 -0.001204307 11 1 -0.000267192 0.000232910 0.000017599 12 1 0.000311346 -0.000169106 0.000008072 13 6 0.001887586 0.002835956 -0.004917209 14 1 -0.000383698 -0.001793624 0.001730496 15 1 -0.001510989 -0.001005991 0.001759033 16 1 -0.000372608 -0.000612270 0.002424168 17 7 0.000032200 0.000070693 -0.000102021 ------------------------------------------------------------------- Cartesian Forces: Max 0.004917209 RMS 0.001585716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003665094 RMS 0.001066571 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.47D-03 DEPred=-7.91D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 5.0454D-01 8.3370D-01 Trust test= 9.44D-01 RLast= 2.78D-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 0.04658 Eigenvalues --- 0.04659 0.05337 0.05647 0.05648 0.05774 Eigenvalues --- 0.05774 0.05774 0.05817 0.05817 0.05818 Eigenvalues --- 0.14395 0.14396 0.15042 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16610 0.29373 Eigenvalues --- 0.30946 0.30949 0.31852 0.31853 0.31864 Eigenvalues --- 0.31899 0.31904 0.31906 0.31926 0.31926 Eigenvalues --- 0.31926 0.31927 0.31927 0.32234 0.34769 RFO step: Lambda=-4.72787801D-04 EMin= 2.29999988D-03 Quartic linear search produced a step of -0.01184. Iteration 1 RMS(Cart)= 0.00901246 RMS(Int)= 0.00006833 Iteration 2 RMS(Cart)= 0.00006539 RMS(Int)= 0.00003504 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06107 -0.00027 0.00058 -0.00313 -0.00256 2.05851 R2 2.06108 -0.00027 0.00058 -0.00313 -0.00255 2.05853 R3 2.06297 -0.00092 0.00056 -0.00508 -0.00452 2.05844 R4 2.84234 0.00365 0.00022 0.01075 0.01097 2.85331 R5 2.06108 -0.00027 0.00058 -0.00313 -0.00255 2.05853 R6 2.06295 -0.00092 0.00056 -0.00509 -0.00453 2.05842 R7 2.06108 -0.00027 0.00058 -0.00314 -0.00256 2.05852 R8 2.84226 0.00367 0.00022 0.01080 0.01102 2.85329 R9 2.06296 -0.00092 0.00056 -0.00508 -0.00452 2.05844 R10 2.06107 -0.00027 0.00058 -0.00313 -0.00255 2.05852 R11 2.06108 -0.00027 0.00058 -0.00313 -0.00255 2.05852 R12 2.84230 0.00366 0.00022 0.01078 0.01101 2.85331 R13 2.05857 -0.00009 0.00062 -0.00275 -0.00213 2.05644 R14 2.05857 -0.00008 0.00062 -0.00275 -0.00213 2.05644 R15 2.05859 -0.00009 0.00062 -0.00278 -0.00216 2.05643 R16 2.88423 -0.00121 -0.00058 -0.00137 -0.00195 2.88228 A1 1.92136 -0.00025 -0.00031 0.00039 0.00009 1.92144 A2 1.91652 0.00040 -0.00028 0.00326 0.00298 1.91950 A3 1.90016 0.00034 0.00031 0.00098 0.00129 1.90145 A4 1.91652 0.00040 -0.00028 0.00326 0.00298 1.91949 A5 1.90018 0.00033 0.00031 0.00096 0.00127 1.90145 A6 1.90889 -0.00124 0.00024 -0.00896 -0.00871 1.90018 A7 1.91654 0.00040 -0.00028 0.00325 0.00297 1.91951 A8 1.92131 -0.00025 -0.00031 0.00045 0.00014 1.92145 A9 1.90017 0.00034 0.00031 0.00101 0.00132 1.90149 A10 1.91653 0.00040 -0.00028 0.00325 0.00297 1.91950 A11 1.90892 -0.00124 0.00024 -0.00902 -0.00877 1.90014 A12 1.90016 0.00033 0.00031 0.00093 0.00125 1.90141 A13 1.91657 0.00040 -0.00028 0.00322 0.00294 1.91951 A14 1.91651 0.00040 -0.00028 0.00326 0.00298 1.91949 A15 1.90888 -0.00123 0.00024 -0.00894 -0.00869 1.90019 A16 1.92133 -0.00025 -0.00031 0.00040 0.00010 1.92143 A17 1.90019 0.00034 0.00031 0.00096 0.00127 1.90146 A18 1.90014 0.00034 0.00031 0.00097 0.00128 1.90142 A19 1.89558 0.00260 -0.00009 0.01633 0.01612 1.91170 A20 1.89557 0.00260 -0.00009 0.01636 0.01614 1.91171 A21 1.92543 -0.00251 0.00009 -0.01582 -0.01587 1.90957 A22 1.89553 0.00260 -0.00008 0.01635 0.01614 1.91167 A23 1.92552 -0.00252 0.00008 -0.01588 -0.01593 1.90959 A24 1.92547 -0.00252 0.00008 -0.01587 -0.01591 1.90955 A25 1.89909 0.00031 0.00037 0.00443 0.00478 1.90387 A26 1.89905 0.00031 0.00037 0.00449 0.00485 1.90390 A27 1.92210 -0.00031 -0.00038 -0.00440 -0.00477 1.91733 A28 1.89911 0.00031 0.00037 0.00449 0.00484 1.90395 A29 1.92202 -0.00030 -0.00037 -0.00434 -0.00470 1.91732 A30 1.92202 -0.00030 -0.00037 -0.00436 -0.00473 1.91729 D1 3.12721 0.00032 0.00046 0.00470 0.00516 3.13237 D2 1.06047 -0.00041 -0.00047 -0.00579 -0.00626 1.05421 D3 -1.04773 -0.00005 0.00000 -0.00055 -0.00056 -1.04829 D4 -1.06112 0.00041 0.00046 0.00631 0.00678 -1.05434 D5 -3.12786 -0.00031 -0.00046 -0.00417 -0.00464 -3.13250 D6 1.04712 0.00005 0.00000 0.00106 0.00107 1.04819 D7 1.03305 0.00036 0.00046 0.00550 0.00597 1.03901 D8 -1.03369 -0.00036 -0.00046 -0.00499 -0.00545 -1.03914 D9 3.14129 0.00000 0.00000 0.00025 0.00025 3.14154 D10 -3.12774 -0.00032 -0.00046 -0.00475 -0.00521 -3.13295 D11 -1.06104 0.00041 0.00047 0.00575 0.00622 -1.05483 D12 1.04716 0.00005 0.00001 0.00054 0.00055 1.04771 D13 -1.03353 -0.00037 -0.00046 -0.00557 -0.00604 -1.03957 D14 1.03317 0.00036 0.00046 0.00492 0.00539 1.03855 D15 3.14136 0.00000 0.00000 -0.00028 -0.00028 3.14108 D16 1.06066 -0.00042 -0.00047 -0.00644 -0.00691 1.05375 D17 3.12736 0.00031 0.00046 0.00405 0.00452 3.13187 D18 -1.04763 -0.00005 0.00000 -0.00115 -0.00115 -1.04878 D19 1.03287 0.00037 0.00046 0.00573 0.00620 1.03907 D20 -1.03385 -0.00036 -0.00046 -0.00472 -0.00518 -1.03904 D21 3.14113 0.00000 0.00000 0.00047 0.00047 -3.14159 D22 3.12711 0.00032 0.00046 0.00489 0.00536 3.13246 D23 1.06038 -0.00041 -0.00047 -0.00556 -0.00603 1.05435 D24 -1.04782 -0.00005 -0.00001 -0.00037 -0.00037 -1.04820 D25 -1.06126 0.00041 0.00047 0.00652 0.00699 -1.05427 D26 -3.12799 -0.00031 -0.00046 -0.00393 -0.00439 -3.13238 D27 1.04700 0.00005 0.00000 0.00126 0.00126 1.04826 D28 -2.09316 0.00001 0.00000 0.00113 0.00113 -2.09203 D29 0.00127 0.00000 0.00000 0.00107 0.00107 0.00234 D30 2.09566 0.00000 0.00000 0.00112 0.00112 2.09678 D31 0.00127 0.00001 0.00000 0.00112 0.00112 0.00239 D32 2.09570 0.00000 0.00000 0.00106 0.00106 2.09676 D33 -2.09310 0.00000 0.00000 0.00111 0.00111 -2.09199 D34 2.09566 0.00000 0.00000 0.00110 0.00110 2.09675 D35 -2.09310 0.00000 0.00000 0.00104 0.00104 -2.09206 D36 0.00129 0.00000 0.00000 0.00109 0.00109 0.00238 Item Value Threshold Converged? Maximum Force 0.003665 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 0.034030 0.001800 NO RMS Displacement 0.009048 0.001200 NO Predicted change in Energy=-2.386336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748372 1.123227 2.126564 2 1 0 -3.115964 2.148611 2.135235 3 1 0 -3.115619 0.601516 1.243626 4 1 0 -3.072734 0.603941 3.027489 5 6 0 -0.725742 -0.276128 2.092431 6 6 0 -0.726194 1.855175 3.320540 7 1 0 0.363318 -0.258585 2.075924 8 1 0 -1.076292 -0.776773 2.994085 9 1 0 -1.105127 -0.789933 1.209996 10 1 0 -1.077126 1.326344 4.205815 11 1 0 0.362870 1.860571 3.297503 12 1 0 -1.105483 2.876332 3.322232 13 6 0 -0.759926 1.866905 0.836777 14 1 0 -0.160942 1.187083 0.234049 15 1 0 -1.620736 2.201276 0.261082 16 1 0 -0.157309 2.726711 1.122784 17 7 0 -1.239014 1.143849 2.091373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089317 0.000000 3 H 1.089327 1.785629 0.000000 4 H 1.089281 1.784374 1.784380 0.000000 5 C 2.459754 3.405048 2.683699 2.675299 0.000000 6 C 2.459783 2.683664 3.405083 2.675391 2.459818 7 H 3.405082 4.231254 3.679062 3.668226 1.089327 8 H 2.675527 3.668209 3.020372 2.427605 1.089271 9 H 2.683380 3.678937 2.445269 3.019543 1.089321 10 H 2.675369 3.019980 3.668159 2.427502 2.675402 11 H 3.405084 3.679146 4.231255 3.668160 2.683796 12 H 2.683669 2.445521 3.679135 3.020051 3.405087 13 C 2.484054 2.704860 2.704816 3.426861 2.484034 14 H 3.206320 3.642966 3.176831 4.076996 2.431784 15 H 2.431826 2.398110 2.399855 3.508958 3.208176 16 H 3.208168 3.180079 3.644538 4.078451 3.206303 17 N 1.509909 2.129416 2.129424 2.128460 1.509895 6 7 8 9 10 6 C 0.000000 7 H 2.684043 0.000000 8 H 2.675124 1.784381 0.000000 9 H 3.405082 1.785635 1.784370 0.000000 10 H 1.089278 3.020482 2.427218 3.668016 0.000000 11 H 1.089321 2.446033 3.019741 3.679385 1.784382 12 H 1.089323 3.679451 3.667930 4.231198 1.784372 13 C 2.484020 2.704601 3.426820 2.705041 3.426841 14 H 3.208160 2.399439 3.508903 2.398448 4.078445 15 H 3.206288 3.644316 4.078542 3.180193 4.077001 16 H 2.431736 3.176715 4.076849 3.643179 3.508870 17 N 1.509908 2.129443 2.128416 2.129381 2.128468 11 12 13 14 15 11 H 0.000000 12 H 1.785620 0.000000 13 C 2.704788 2.704781 0.000000 14 H 3.180050 3.644530 1.088219 0.000000 15 H 3.642887 3.176764 1.088221 1.777729 0.000000 16 H 2.397954 2.399790 1.088216 1.777729 1.777705 17 N 2.129430 2.129400 1.525236 2.147967 2.147983 16 17 16 H 0.000000 17 N 2.147953 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6358765 4.5716594 4.5715345 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.7284753503 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.65D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000803 0.000963 -0.001539 Rot= 1.000000 0.000002 0.000017 -0.000009 Ang= 0.00 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=43473329. 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) = -214.175090000 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 -0.000131693 -0.000338856 0.000572054 2 1 0.000036377 0.000615905 -0.000006644 3 1 0.000037249 -0.000299116 -0.000539972 4 1 -0.000288226 -0.000336434 0.000581896 5 6 -0.000240806 -0.000252133 0.000581266 6 6 -0.000256540 -0.000370770 0.000505426 7 1 0.000563303 0.000253825 -0.000017822 8 1 -0.000200294 -0.000396261 0.000582327 9 1 -0.000307696 -0.000061072 -0.000531483 10 1 -0.000201954 -0.000303848 0.000634467 11 1 0.000563122 -0.000114570 -0.000225654 12 1 -0.000306786 0.000492402 -0.000215535 13 6 0.000556731 0.000838564 -0.001460874 14 1 0.000190435 -0.000113723 -0.000279315 15 1 -0.000180618 0.000164353 -0.000260608 16 1 0.000213024 0.000287711 -0.000041026 17 7 -0.000045629 -0.000065978 0.000121496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460874 RMS 0.000416043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002482313 RMS 0.000384799 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.12D-04 DEPred=-2.39D-04 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 5.53D-02 DXNew= 8.4853D-01 1.6599D-01 Trust test= 8.86D-01 RLast= 5.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00366 0.04706 Eigenvalues --- 0.04707 0.05462 0.05811 0.05811 0.05815 Eigenvalues --- 0.05815 0.05824 0.05824 0.05824 0.05851 Eigenvalues --- 0.13630 0.14397 0.14398 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16046 0.17713 0.28197 Eigenvalues --- 0.30946 0.30949 0.31852 0.31860 0.31885 Eigenvalues --- 0.31904 0.31905 0.31906 0.31926 0.31926 Eigenvalues --- 0.31926 0.31927 0.31927 0.33901 0.37882 RFO step: Lambda=-3.63034581D-05 EMin= 2.29999337D-03 Quartic linear search produced a step of -0.10031. Iteration 1 RMS(Cart)= 0.00244065 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05851 0.00057 0.00026 0.00124 0.00149 2.06001 R2 2.05853 0.00057 0.00026 0.00124 0.00150 2.06003 R3 2.05844 0.00073 0.00045 0.00134 0.00179 2.06024 R4 2.85331 0.00037 -0.00110 0.00304 0.00194 2.85525 R5 2.05853 0.00057 0.00026 0.00124 0.00150 2.06003 R6 2.05842 0.00073 0.00045 0.00134 0.00179 2.06022 R7 2.05852 0.00057 0.00026 0.00123 0.00149 2.06001 R8 2.85329 0.00037 -0.00111 0.00305 0.00194 2.85523 R9 2.05844 0.00073 0.00045 0.00134 0.00179 2.06023 R10 2.05852 0.00057 0.00026 0.00124 0.00149 2.06001 R11 2.05852 0.00057 0.00026 0.00124 0.00150 2.06002 R12 2.85331 0.00036 -0.00110 0.00303 0.00192 2.85524 R13 2.05644 0.00033 0.00021 0.00066 0.00087 2.05731 R14 2.05644 0.00033 0.00021 0.00066 0.00088 2.05731 R15 2.05643 0.00033 0.00022 0.00066 0.00088 2.05731 R16 2.88228 0.00248 0.00020 0.00643 0.00663 2.88891 A1 1.92144 0.00025 -0.00001 0.00071 0.00070 1.92215 A2 1.91950 0.00009 -0.00030 0.00129 0.00099 1.92048 A3 1.90145 -0.00033 -0.00013 -0.00175 -0.00188 1.89957 A4 1.91949 0.00009 -0.00030 0.00130 0.00100 1.92049 A5 1.90145 -0.00034 -0.00013 -0.00176 -0.00189 1.89956 A6 1.90018 0.00024 0.00087 0.00015 0.00102 1.90120 A7 1.91951 0.00009 -0.00030 0.00130 0.00100 1.92051 A8 1.92145 0.00025 -0.00001 0.00073 0.00072 1.92217 A9 1.90149 -0.00034 -0.00013 -0.00177 -0.00190 1.89959 A10 1.91950 0.00009 -0.00030 0.00130 0.00101 1.92051 A11 1.90014 0.00024 0.00088 0.00013 0.00101 1.90116 A12 1.90141 -0.00034 -0.00013 -0.00177 -0.00190 1.89951 A13 1.91951 0.00009 -0.00030 0.00129 0.00100 1.92050 A14 1.91949 0.00009 -0.00030 0.00131 0.00101 1.92050 A15 1.90019 0.00024 0.00087 0.00015 0.00102 1.90121 A16 1.92143 0.00025 -0.00001 0.00073 0.00072 1.92215 A17 1.90146 -0.00034 -0.00013 -0.00176 -0.00189 1.89957 A18 1.90142 -0.00034 -0.00013 -0.00178 -0.00191 1.89951 A19 1.91170 -0.00014 -0.00162 0.00205 0.00044 1.91215 A20 1.91171 -0.00014 -0.00162 0.00206 0.00046 1.91217 A21 1.90957 0.00014 0.00159 -0.00205 -0.00045 1.90912 A22 1.91167 -0.00014 -0.00162 0.00206 0.00045 1.91212 A23 1.90959 0.00014 0.00160 -0.00208 -0.00046 1.90912 A24 1.90955 0.00014 0.00160 -0.00205 -0.00044 1.90911 A25 1.90387 -0.00012 -0.00048 -0.00135 -0.00183 1.90204 A26 1.90390 -0.00012 -0.00049 -0.00135 -0.00184 1.90206 A27 1.91733 0.00012 0.00048 0.00132 0.00180 1.91913 A28 1.90395 -0.00013 -0.00049 -0.00136 -0.00185 1.90210 A29 1.91732 0.00012 0.00047 0.00134 0.00181 1.91913 A30 1.91729 0.00012 0.00047 0.00134 0.00182 1.91911 D1 3.13237 -0.00010 -0.00052 -0.00141 -0.00193 3.13044 D2 1.05421 0.00020 0.00063 0.00182 0.00244 1.05666 D3 -1.04829 0.00005 0.00006 0.00020 0.00025 -1.04804 D4 -1.05434 -0.00020 -0.00068 -0.00264 -0.00332 -1.05766 D5 -3.13250 0.00010 0.00047 0.00059 0.00105 -3.13144 D6 1.04819 -0.00005 -0.00011 -0.00103 -0.00113 1.04705 D7 1.03901 -0.00015 -0.00060 -0.00203 -0.00262 1.03639 D8 -1.03914 0.00015 0.00055 0.00121 0.00175 -1.03739 D9 3.14154 0.00000 -0.00003 -0.00041 -0.00044 3.14110 D10 -3.13295 0.00010 0.00052 0.00095 0.00147 -3.13147 D11 -1.05483 -0.00020 -0.00062 -0.00227 -0.00290 -1.05772 D12 1.04771 -0.00005 -0.00006 -0.00065 -0.00071 1.04700 D13 -1.03957 0.00015 0.00061 0.00156 0.00216 -1.03741 D14 1.03855 -0.00015 -0.00054 -0.00167 -0.00221 1.03635 D15 3.14108 0.00000 0.00003 -0.00004 -0.00002 3.14107 D16 1.05375 0.00020 0.00069 0.00217 0.00286 1.05661 D17 3.13187 -0.00010 -0.00045 -0.00106 -0.00151 3.13036 D18 -1.04878 0.00005 0.00012 0.00057 0.00068 -1.04810 D19 1.03907 -0.00015 -0.00062 -0.00214 -0.00276 1.03631 D20 -1.03904 0.00015 0.00052 0.00109 0.00161 -1.03743 D21 -3.14159 0.00000 -0.00005 -0.00054 -0.00058 3.14102 D22 3.13246 -0.00010 -0.00054 -0.00153 -0.00207 3.13039 D23 1.05435 0.00020 0.00060 0.00169 0.00230 1.05665 D24 -1.04820 0.00005 0.00004 0.00007 0.00011 -1.04809 D25 -1.05427 -0.00020 -0.00070 -0.00276 -0.00346 -1.05773 D26 -3.13238 0.00010 0.00044 0.00047 0.00091 -3.13147 D27 1.04826 -0.00005 -0.00013 -0.00115 -0.00128 1.04698 D28 -2.09203 0.00001 -0.00011 0.00208 0.00197 -2.09006 D29 0.00234 0.00001 -0.00011 0.00208 0.00197 0.00431 D30 2.09678 0.00001 -0.00011 0.00208 0.00197 2.09875 D31 0.00239 0.00001 -0.00011 0.00207 0.00195 0.00434 D32 2.09676 0.00001 -0.00011 0.00207 0.00196 2.09872 D33 -2.09199 0.00001 -0.00011 0.00207 0.00196 -2.09003 D34 2.09675 0.00001 -0.00011 0.00206 0.00195 2.09870 D35 -2.09206 0.00001 -0.00010 0.00206 0.00196 -2.09011 D36 0.00238 0.00001 -0.00011 0.00206 0.00195 0.00433 Item Value Threshold Converged? Maximum Force 0.002482 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.008831 0.001800 NO RMS Displacement 0.002442 0.001200 NO Predicted change in Energy=-2.083356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748959 1.122159 2.127944 2 1 0 -3.115963 2.148592 2.136802 3 1 0 -3.115347 0.600331 1.243740 4 1 0 -3.072758 0.601913 3.029664 5 6 0 -0.726056 -0.276923 2.094012 6 6 0 -0.726912 1.854499 3.322008 7 1 0 0.363772 -0.258110 2.077364 8 1 0 -1.077270 -0.777270 2.996721 9 1 0 -1.105988 -0.790274 1.210575 10 1 0 -1.079009 1.324975 4.207574 11 1 0 0.362932 1.859152 3.298292 12 1 0 -1.106543 2.876376 3.322292 13 6 0 -0.758519 1.869100 0.832937 14 1 0 -0.160878 1.188099 0.229375 15 1 0 -1.620025 2.204981 0.258286 16 1 0 -0.154215 2.728135 1.119476 17 7 0 -1.238655 1.144385 2.090443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090108 0.000000 3 H 1.090119 1.787364 0.000000 4 H 1.090230 1.786417 1.786432 0.000000 5 C 2.459820 3.405379 2.683514 2.674847 0.000000 6 C 2.459835 2.683053 3.405402 2.675338 2.459865 7 H 3.405407 4.231348 3.679147 3.668277 1.090118 8 H 2.675285 3.668296 3.020676 2.425944 1.090220 9 H 2.682968 3.678971 2.443851 3.019181 1.090110 10 H 2.674833 3.019209 3.668255 2.425969 2.675406 11 H 3.405399 3.679069 4.231340 3.668348 2.683096 12 H 2.683520 2.443937 3.679138 3.020731 3.405398 13 C 2.489339 2.708453 2.707983 3.433231 2.489333 14 H 3.210463 3.646005 3.178569 4.082190 2.437743 15 H 2.437748 2.402047 2.404581 3.515792 3.213864 16 H 3.213854 3.184772 3.648464 4.085037 3.210467 17 N 1.510933 2.129523 2.129525 2.130809 1.510923 6 7 8 9 10 6 C 0.000000 7 H 2.683626 0.000000 8 H 2.674841 1.786434 0.000000 9 H 3.405390 1.787378 1.786425 0.000000 10 H 1.090227 3.020856 2.426026 3.668380 0.000000 11 H 1.090111 2.444067 3.019246 3.679096 1.786430 12 H 1.090116 3.679222 3.668240 4.231273 1.786429 13 C 2.489315 2.707980 3.433196 2.708434 3.433214 14 H 3.213855 2.404546 3.515772 2.402071 4.085066 15 H 3.210434 3.648468 4.085025 3.184752 4.082154 16 H 2.437697 3.178603 4.082149 3.646007 3.515743 17 N 1.510926 2.129539 2.130761 2.129477 2.130809 11 12 13 14 15 11 H 0.000000 12 H 1.787366 0.000000 13 C 2.708455 2.707880 0.000000 14 H 3.184798 3.648382 1.088680 0.000000 15 H 3.646005 3.178454 1.088684 1.778763 0.000000 16 H 2.402043 2.404434 1.088682 1.778773 1.778746 17 N 2.129524 2.129483 1.528745 2.151066 2.151071 16 17 16 H 0.000000 17 N 2.151057 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6359331 4.5587337 4.5586491 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.5377778035 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.67D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000274 0.000114 -0.000008 Rot= 1.000000 0.000013 0.000011 -0.000033 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473329. 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) = -214.175111855 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 0.000055929 0.000011723 -0.000050757 2 1 0.000002061 0.000040140 0.000002652 3 1 0.000001092 -0.000020663 -0.000034986 4 1 0.000006821 -0.000014722 0.000022398 5 6 0.000013788 0.000064308 -0.000036159 6 6 -0.000009624 0.000014331 -0.000074838 7 1 0.000037194 0.000015742 -0.000001002 8 1 -0.000013252 0.000002166 0.000025345 9 1 -0.000022955 -0.000006025 -0.000031771 10 1 -0.000016387 -0.000021320 0.000010722 11 1 0.000036141 -0.000009628 -0.000012127 12 1 -0.000020969 0.000032109 -0.000011241 13 6 0.000118700 0.000178395 -0.000309572 14 1 -0.000010214 -0.000024310 -0.000009736 15 1 -0.000018270 0.000018490 0.000011120 16 1 0.000024582 -0.000002910 0.000015387 17 7 -0.000184638 -0.000277826 0.000484567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484567 RMS 0.000100946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357336 RMS 0.000045018 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.19D-05 DEPred=-2.08D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 8.4853D-01 4.9097D-02 Trust test= 1.05D+00 RLast= 1.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00360 0.04688 Eigenvalues --- 0.04688 0.05676 0.05820 0.05820 0.05824 Eigenvalues --- 0.05824 0.05824 0.05830 0.05830 0.06013 Eigenvalues --- 0.13153 0.14396 0.14397 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.17826 0.28197 Eigenvalues --- 0.30946 0.30949 0.31822 0.31852 0.31861 Eigenvalues --- 0.31894 0.31904 0.31906 0.31926 0.31926 Eigenvalues --- 0.31926 0.31927 0.31927 0.34131 0.35056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.55645923D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05368 -0.05368 Iteration 1 RMS(Cart)= 0.00146349 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06001 0.00004 0.00008 0.00005 0.00013 2.06014 R2 2.06003 0.00004 0.00008 0.00005 0.00013 2.06016 R3 2.06024 0.00002 0.00010 -0.00001 0.00008 2.06032 R4 2.85525 -0.00007 0.00010 -0.00021 -0.00011 2.85514 R5 2.06003 0.00004 0.00008 0.00005 0.00013 2.06016 R6 2.06022 0.00002 0.00010 -0.00001 0.00009 2.06030 R7 2.06001 0.00004 0.00008 0.00005 0.00013 2.06014 R8 2.85523 -0.00007 0.00010 -0.00021 -0.00010 2.85513 R9 2.06023 0.00002 0.00010 -0.00001 0.00008 2.06032 R10 2.06001 0.00004 0.00008 0.00005 0.00013 2.06014 R11 2.06002 0.00004 0.00008 0.00005 0.00013 2.06015 R12 2.85524 -0.00007 0.00010 -0.00021 -0.00011 2.85513 R13 2.05731 0.00001 0.00005 -0.00001 0.00004 2.05735 R14 2.05731 0.00001 0.00005 -0.00001 0.00004 2.05735 R15 2.05731 0.00002 0.00005 -0.00001 0.00004 2.05735 R16 2.88891 0.00036 0.00036 0.00103 0.00138 2.89029 A1 1.92215 0.00002 0.00004 0.00012 0.00015 1.92230 A2 1.92048 0.00002 0.00005 0.00010 0.00016 1.92064 A3 1.89957 -0.00002 -0.00010 -0.00006 -0.00016 1.89940 A4 1.92049 0.00001 0.00005 0.00010 0.00015 1.92064 A5 1.89956 -0.00002 -0.00010 -0.00006 -0.00016 1.89940 A6 1.90120 -0.00002 0.00006 -0.00020 -0.00015 1.90105 A7 1.92051 0.00002 0.00005 0.00010 0.00015 1.92066 A8 1.92217 0.00002 0.00004 0.00012 0.00015 1.92232 A9 1.89959 -0.00002 -0.00010 -0.00007 -0.00017 1.89942 A10 1.92051 0.00001 0.00005 0.00010 0.00016 1.92066 A11 1.90116 -0.00002 0.00005 -0.00021 -0.00015 1.90101 A12 1.89951 -0.00001 -0.00010 -0.00005 -0.00015 1.89936 A13 1.92050 0.00002 0.00005 0.00010 0.00016 1.92066 A14 1.92050 0.00001 0.00005 0.00009 0.00015 1.92064 A15 1.90121 -0.00002 0.00005 -0.00021 -0.00016 1.90105 A16 1.92215 0.00002 0.00004 0.00012 0.00015 1.92230 A17 1.89957 -0.00002 -0.00010 -0.00005 -0.00016 1.89942 A18 1.89951 -0.00001 -0.00010 -0.00005 -0.00015 1.89936 A19 1.91215 0.00001 0.00002 0.00019 0.00021 1.91236 A20 1.91217 0.00001 0.00002 0.00018 0.00020 1.91237 A21 1.90912 -0.00001 -0.00002 -0.00019 -0.00021 1.90891 A22 1.91212 0.00001 0.00002 0.00018 0.00021 1.91233 A23 1.90912 -0.00001 -0.00002 -0.00018 -0.00020 1.90892 A24 1.90911 -0.00001 -0.00002 -0.00018 -0.00021 1.90890 A25 1.90204 0.00001 -0.00010 0.00039 0.00029 1.90233 A26 1.90206 0.00001 -0.00010 0.00039 0.00029 1.90235 A27 1.91913 -0.00001 0.00010 -0.00038 -0.00028 1.91885 A28 1.90210 0.00002 -0.00010 0.00039 0.00029 1.90240 A29 1.91913 -0.00002 0.00010 -0.00039 -0.00029 1.91884 A30 1.91911 -0.00002 0.00010 -0.00038 -0.00029 1.91882 D1 3.13044 0.00002 -0.00010 0.00009 -0.00001 3.13042 D2 1.05666 -0.00002 0.00013 -0.00083 -0.00070 1.05595 D3 -1.04804 0.00000 0.00001 -0.00037 -0.00036 -1.04840 D4 -1.05766 0.00002 -0.00018 0.00016 -0.00002 -1.05768 D5 -3.13144 -0.00002 0.00006 -0.00076 -0.00071 -3.13215 D6 1.04705 0.00000 -0.00006 -0.00030 -0.00037 1.04669 D7 1.03639 0.00002 -0.00014 0.00012 -0.00002 1.03637 D8 -1.03739 -0.00002 0.00009 -0.00080 -0.00071 -1.03810 D9 3.14110 0.00000 -0.00002 -0.00034 -0.00037 3.14074 D10 -3.13147 -0.00002 0.00008 -0.00110 -0.00102 -3.13249 D11 -1.05772 0.00002 -0.00016 -0.00018 -0.00033 -1.05806 D12 1.04700 0.00000 -0.00004 -0.00064 -0.00068 1.04632 D13 -1.03741 -0.00002 0.00012 -0.00114 -0.00103 -1.03843 D14 1.03635 0.00002 -0.00012 -0.00022 -0.00034 1.03601 D15 3.14107 0.00000 0.00000 -0.00068 -0.00068 3.14038 D16 1.05661 -0.00002 0.00015 -0.00117 -0.00102 1.05559 D17 3.13036 0.00002 -0.00008 -0.00025 -0.00033 3.13003 D18 -1.04810 0.00000 0.00004 -0.00071 -0.00067 -1.04878 D19 1.03631 0.00002 -0.00015 0.00024 0.00010 1.03641 D20 -1.03743 -0.00002 0.00009 -0.00068 -0.00059 -1.03802 D21 3.14102 0.00000 -0.00003 -0.00021 -0.00024 3.14077 D22 3.13039 0.00002 -0.00011 0.00021 0.00010 3.13049 D23 1.05665 -0.00002 0.00012 -0.00071 -0.00059 1.05606 D24 -1.04809 0.00000 0.00001 -0.00024 -0.00024 -1.04833 D25 -1.05773 0.00002 -0.00019 0.00029 0.00010 -1.05762 D26 -3.13147 -0.00002 0.00005 -0.00063 -0.00058 -3.13205 D27 1.04698 0.00000 -0.00007 -0.00017 -0.00024 1.04674 D28 -2.09006 0.00001 0.00011 0.00390 0.00401 -2.08605 D29 0.00431 0.00001 0.00011 0.00390 0.00401 0.00832 D30 2.09875 0.00001 0.00011 0.00390 0.00401 2.10275 D31 0.00434 0.00001 0.00010 0.00391 0.00401 0.00835 D32 2.09872 0.00001 0.00011 0.00390 0.00401 2.10273 D33 -2.09003 0.00001 0.00010 0.00391 0.00401 -2.08602 D34 2.09870 0.00001 0.00010 0.00391 0.00401 2.10272 D35 -2.09011 0.00001 0.00010 0.00391 0.00401 -2.08609 D36 0.00433 0.00001 0.00010 0.00391 0.00401 0.00834 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.006247 0.001800 NO RMS Displacement 0.001464 0.001200 NO Predicted change in Energy=-6.261216D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749078 1.121735 2.127724 2 1 0 -3.116060 2.148249 2.136692 3 1 0 -3.114896 0.600041 1.243119 4 1 0 -3.073057 0.601168 3.029249 5 6 0 -0.725669 -0.276910 2.094289 6 6 0 -0.727307 1.854777 3.322159 7 1 0 0.364210 -0.257480 2.077045 8 1 0 -1.076281 -0.777195 2.997319 9 1 0 -1.105976 -0.790384 1.211000 10 1 0 -1.079582 1.325463 4.207835 11 1 0 0.362604 1.859413 3.298436 12 1 0 -1.107118 2.876663 3.321824 13 6 0 -0.758412 1.869203 0.832775 14 1 0 -0.163897 1.186914 0.227545 15 1 0 -1.620030 2.208287 0.260138 16 1 0 -0.151025 2.726030 1.119491 17 7 0 -1.238818 1.144142 2.090867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090177 0.000000 3 H 1.090190 1.787574 0.000000 4 H 1.090274 1.786607 1.786620 0.000000 5 C 2.459982 3.405461 2.683643 2.674958 0.000000 6 C 2.459997 2.682834 3.405489 2.675794 2.460033 7 H 3.405491 4.231237 3.678989 3.668620 1.090189 8 H 2.675889 3.668732 3.021581 2.426524 1.090265 9 H 2.682605 3.678710 2.443374 3.018585 1.090178 10 H 2.674992 3.018915 3.668553 2.426440 2.675805 11 H 3.405481 3.678883 4.231236 3.668707 2.682944 12 H 2.683594 2.443558 3.679021 3.021323 3.405491 13 C 2.489650 2.708611 2.707799 3.433656 2.489637 14 H 3.209064 3.644760 3.175564 4.081159 2.437848 15 H 2.437873 2.400660 2.405688 3.515977 3.215617 16 H 3.215614 3.187469 3.649609 4.086622 3.209065 17 N 1.510877 2.129406 2.129412 2.130684 1.510868 6 7 8 9 10 6 C 0.000000 7 H 2.683906 0.000000 8 H 2.674805 1.786624 0.000000 9 H 3.405475 1.787587 1.786615 0.000000 10 H 1.090272 3.021674 2.426217 3.668587 0.000000 11 H 1.090180 2.443979 3.018736 3.679068 1.786620 12 H 1.090186 3.679284 3.668368 4.231171 1.786615 13 C 2.489620 2.707632 3.433615 2.708738 3.433632 14 H 3.215604 2.405374 3.515938 2.400917 4.086611 15 H 3.209034 3.649434 4.086677 3.187541 4.081149 16 H 2.437812 3.175486 4.081044 3.644924 3.515917 17 N 1.510869 2.129421 2.130636 2.129367 2.130678 11 12 13 14 15 11 H 0.000000 12 H 1.787575 0.000000 13 C 2.708552 2.707754 0.000000 14 H 3.187449 3.649586 1.088701 0.000000 15 H 3.644696 3.175489 1.088704 1.778928 0.000000 16 H 2.400550 2.405633 1.088704 1.778936 1.778910 17 N 2.129410 2.129373 1.529476 2.151570 2.151580 16 17 16 H 0.000000 17 N 2.151565 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6354838 4.5580103 4.5579156 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.5240987701 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.67D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000489 0.000025 0.000388 Rot= 1.000000 0.000021 0.000038 -0.000055 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=43473329. 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) = -214.175113020 A.U. after 8 cycles NFock= 8 Conv=0.50D-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 0.000070243 -0.000001631 -0.000049652 2 1 -0.000006847 -0.000018040 0.000006549 3 1 -0.000008270 0.000006704 0.000013723 4 1 -0.000009356 -0.000000725 -0.000006666 5 6 0.000016526 0.000081335 -0.000021415 6 6 -0.000027548 0.000007639 -0.000080702 7 1 -0.000011341 -0.000013689 0.000003029 8 1 0.000007653 -0.000006872 -0.000003872 9 1 0.000006789 -0.000004864 0.000017717 10 1 0.000002005 0.000010549 0.000004204 11 1 -0.000014388 -0.000000158 0.000015229 12 1 0.000009541 -0.000008671 0.000011665 13 6 0.000034247 0.000052632 -0.000092292 14 1 -0.000038125 -0.000015380 -0.000008056 15 1 -0.000000597 0.000028339 0.000031002 16 1 0.000027498 -0.000030522 0.000008394 17 7 -0.000058029 -0.000086647 0.000151144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151144 RMS 0.000038626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073994 RMS 0.000017006 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.17D-06 DEPred=-6.26D-07 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 8.4853D-01 3.7467D-02 Trust test= 1.86D+00 RLast= 1.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00016 0.00230 0.00233 0.00234 0.04691 Eigenvalues --- 0.04691 0.05822 0.05822 0.05825 0.05826 Eigenvalues --- 0.05826 0.05832 0.05832 0.05851 0.06326 Eigenvalues --- 0.14395 0.14397 0.15101 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17292 0.17490 0.28635 Eigenvalues --- 0.30946 0.30949 0.31846 0.31852 0.31863 Eigenvalues --- 0.31904 0.31906 0.31925 0.31926 0.31926 Eigenvalues --- 0.31927 0.31927 0.32235 0.34029 0.89264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.10093512D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21915 0.27100 -0.49015 Iteration 1 RMS(Cart)= 0.01468947 RMS(Int)= 0.00024815 Iteration 2 RMS(Cart)= 0.00025589 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06014 -0.00001 0.00076 0.00040 0.00117 2.06130 R2 2.06016 -0.00001 0.00076 0.00044 0.00120 2.06136 R3 2.06032 0.00000 0.00090 -0.00010 0.00080 2.06112 R4 2.85514 -0.00005 0.00093 -0.00178 -0.00086 2.85429 R5 2.06016 -0.00001 0.00076 0.00044 0.00120 2.06136 R6 2.06030 0.00000 0.00090 -0.00009 0.00081 2.06111 R7 2.06014 -0.00001 0.00076 0.00039 0.00115 2.06129 R8 2.85513 -0.00005 0.00093 -0.00175 -0.00082 2.85430 R9 2.06032 0.00000 0.00090 -0.00009 0.00081 2.06112 R10 2.06014 -0.00001 0.00076 0.00039 0.00115 2.06129 R11 2.06015 -0.00001 0.00076 0.00043 0.00120 2.06135 R12 2.85513 -0.00005 0.00092 -0.00178 -0.00086 2.85427 R13 2.05735 -0.00001 0.00044 -0.00007 0.00036 2.05771 R14 2.05735 -0.00001 0.00044 -0.00009 0.00035 2.05770 R15 2.05735 -0.00001 0.00044 -0.00007 0.00037 2.05772 R16 2.89029 0.00007 0.00355 0.00904 0.01260 2.90289 A1 1.92230 -0.00001 0.00038 0.00097 0.00135 1.92365 A2 1.92064 -0.00001 0.00052 0.00085 0.00137 1.92200 A3 1.89940 0.00001 -0.00096 -0.00049 -0.00145 1.89796 A4 1.92064 -0.00001 0.00052 0.00078 0.00131 1.92195 A5 1.89940 0.00001 -0.00096 -0.00046 -0.00142 1.89798 A6 1.90105 0.00001 0.00047 -0.00172 -0.00125 1.89980 A7 1.92066 -0.00001 0.00052 0.00081 0.00133 1.92199 A8 1.92232 -0.00001 0.00038 0.00097 0.00135 1.92367 A9 1.89942 0.00002 -0.00097 -0.00053 -0.00150 1.89793 A10 1.92066 -0.00001 0.00053 0.00085 0.00138 1.92204 A11 1.90101 0.00001 0.00046 -0.00174 -0.00128 1.89973 A12 1.89936 0.00001 -0.00096 -0.00043 -0.00139 1.89797 A13 1.92066 -0.00001 0.00052 0.00085 0.00137 1.92203 A14 1.92064 -0.00001 0.00053 0.00076 0.00128 1.92193 A15 1.90105 0.00001 0.00047 -0.00178 -0.00132 1.89974 A16 1.92230 -0.00001 0.00038 0.00097 0.00135 1.92366 A17 1.89942 0.00001 -0.00096 -0.00044 -0.00140 1.89801 A18 1.89936 0.00001 -0.00097 -0.00042 -0.00139 1.89797 A19 1.91236 0.00001 0.00026 0.00173 0.00200 1.91436 A20 1.91237 0.00001 0.00027 0.00168 0.00195 1.91432 A21 1.90891 -0.00001 -0.00027 -0.00175 -0.00202 1.90689 A22 1.91233 0.00001 0.00027 0.00170 0.00197 1.91429 A23 1.90892 -0.00001 -0.00027 -0.00168 -0.00195 1.90697 A24 1.90890 -0.00001 -0.00026 -0.00171 -0.00197 1.90693 A25 1.90233 0.00001 -0.00083 0.00331 0.00247 1.90480 A26 1.90235 0.00001 -0.00084 0.00333 0.00248 1.90483 A27 1.91885 -0.00001 0.00082 -0.00324 -0.00241 1.91644 A28 1.90240 0.00000 -0.00084 0.00337 0.00252 1.90491 A29 1.91884 0.00000 0.00082 -0.00332 -0.00249 1.91635 A30 1.91882 0.00000 0.00083 -0.00329 -0.00245 1.91637 D1 3.13042 0.00000 -0.00095 0.00014 -0.00081 3.12961 D2 1.05595 -0.00001 0.00104 -0.00780 -0.00676 1.04919 D3 -1.04840 0.00000 0.00005 -0.00386 -0.00381 -1.05221 D4 -1.05768 0.00001 -0.00163 0.00076 -0.00087 -1.05855 D5 -3.13215 -0.00001 0.00036 -0.00718 -0.00682 -3.13897 D6 1.04669 0.00000 -0.00064 -0.00324 -0.00387 1.04281 D7 1.03637 0.00000 -0.00129 0.00041 -0.00087 1.03550 D8 -1.03810 -0.00001 0.00070 -0.00752 -0.00682 -1.04492 D9 3.14074 0.00000 -0.00029 -0.00358 -0.00387 3.13687 D10 -3.13249 -0.00001 0.00050 -0.00973 -0.00924 3.14145 D11 -1.05806 0.00001 -0.00149 -0.00182 -0.00331 -1.06137 D12 1.04632 0.00000 -0.00049 -0.00579 -0.00628 1.04004 D13 -1.03843 -0.00001 0.00084 -0.01010 -0.00926 -1.04770 D14 1.03601 0.00000 -0.00116 -0.00219 -0.00334 1.03267 D15 3.14038 0.00000 -0.00016 -0.00615 -0.00631 3.13407 D16 1.05559 -0.00001 0.00118 -0.01035 -0.00917 1.04642 D17 3.13003 0.00000 -0.00081 -0.00243 -0.00324 3.12679 D18 -1.04878 0.00000 0.00019 -0.00640 -0.00622 -1.05499 D19 1.03641 0.00000 -0.00133 0.00134 0.00001 1.03642 D20 -1.03802 -0.00001 0.00066 -0.00656 -0.00591 -1.04393 D21 3.14077 0.00000 -0.00034 -0.00257 -0.00291 3.13786 D22 3.13049 0.00000 -0.00099 0.00106 0.00007 3.13056 D23 1.05606 -0.00001 0.00100 -0.00685 -0.00585 1.05021 D24 -1.04833 0.00000 0.00000 -0.00286 -0.00286 -1.05118 D25 -1.05762 0.00001 -0.00167 0.00173 0.00006 -1.05756 D26 -3.13205 -0.00001 0.00032 -0.00618 -0.00586 -3.13791 D27 1.04674 0.00000 -0.00068 -0.00219 -0.00287 1.04388 D28 -2.08605 0.00003 0.00184 0.03852 0.04036 -2.04569 D29 0.00832 0.00003 0.00184 0.03850 0.04034 0.04866 D30 2.10275 0.00003 0.00184 0.03851 0.04035 2.14310 D31 0.00835 0.00003 0.00184 0.03855 0.04039 0.04874 D32 2.10273 0.00003 0.00184 0.03853 0.04037 2.14309 D33 -2.08602 0.00003 0.00184 0.03854 0.04038 -2.04565 D34 2.10272 0.00003 0.00184 0.03857 0.04041 2.14313 D35 -2.08609 0.00003 0.00184 0.03855 0.04039 -2.04571 D36 0.00834 0.00003 0.00184 0.03856 0.04040 0.04874 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.062684 0.001800 NO RMS Displacement 0.014695 0.001200 NO Predicted change in Energy=-7.216964D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.750142 1.117443 2.125565 2 1 0 -3.117303 2.144535 2.135970 3 1 0 -3.110600 0.597248 1.237100 4 1 0 -3.075667 0.593455 3.025059 5 6 0 -0.721754 -0.276626 2.097055 6 6 0 -0.731285 1.857561 3.323514 7 1 0 0.368542 -0.251377 2.074454 8 1 0 -1.066805 -0.776260 3.003100 9 1 0 -1.105266 -0.791561 1.215252 10 1 0 -1.085767 1.330537 4.210200 11 1 0 0.359251 1.861745 3.300333 12 1 0 -1.112398 2.879616 3.317111 13 6 0 -0.757418 1.870246 0.831105 14 1 0 -0.194783 1.175733 0.209187 15 1 0 -1.619392 2.241458 0.278941 16 1 0 -0.119371 2.704339 1.119002 17 7 0 -1.240236 1.142027 2.094559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090794 0.000000 3 H 1.090827 1.789443 0.000000 4 H 1.090697 1.788312 1.788304 0.000000 5 C 2.461422 3.406198 2.685100 2.675656 0.000000 6 C 2.461431 2.680616 3.406267 2.680143 2.461514 7 H 3.406240 4.230283 3.677738 3.671507 1.090823 8 H 2.681381 3.672533 3.030244 2.431487 1.090693 9 H 2.679288 3.676503 2.439392 3.012665 1.090787 10 H 2.676052 3.015321 3.671101 2.430545 2.679713 11 H 3.406228 3.677246 4.230337 3.671919 2.681247 12 H 2.684630 2.440304 3.678106 3.027582 3.406319 13 C 2.492647 2.710529 2.706072 3.437718 2.492581 14 H 3.194646 3.632105 3.145352 4.070341 2.439487 15 H 2.439677 2.387821 2.417684 3.518212 3.232961 16 H 3.233012 3.214841 3.660770 4.102264 3.194622 17 N 1.510424 2.128407 2.128445 2.129687 1.510433 6 7 8 9 10 6 C 0.000000 7 H 2.686520 0.000000 8 H 2.674370 1.788326 0.000000 9 H 3.406242 1.789452 1.788328 0.000000 10 H 1.090699 3.029667 2.428177 3.670613 0.000000 11 H 1.090790 2.442980 3.013479 3.678642 1.788328 12 H 1.090819 3.679742 3.669621 4.230297 1.788285 13 C 2.492579 2.704623 3.437627 2.711786 3.437642 14 H 3.232918 2.415202 3.518047 2.389852 4.101942 15 H 3.194611 3.659231 4.102806 3.215619 4.070544 16 H 2.439539 3.144392 4.069647 3.633534 3.518062 17 N 1.510415 2.128414 2.129636 2.128417 2.129633 11 12 13 14 15 11 H 0.000000 12 H 1.789439 0.000000 13 C 2.710001 2.706486 0.000000 14 H 3.214460 3.661206 1.088892 0.000000 15 H 3.631531 3.145595 1.088890 1.780489 0.000000 16 H 2.386891 2.418369 1.088899 1.780473 1.780456 17 N 2.128437 2.128426 1.536142 2.156093 2.156148 16 17 16 H 0.000000 17 N 2.156124 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6314689 4.5510254 4.5508458 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.3948189887 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.68D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.004942 0.000362 0.003684 Rot= 1.000000 0.000210 0.000370 -0.000560 Ang= 0.08 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=43473329. 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) = -214.175121306 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.000212479 -0.000118428 -0.000065820 2 1 -0.000085976 -0.000536614 0.000038988 3 1 -0.000093760 0.000250046 0.000445700 4 1 -0.000136308 0.000132002 -0.000280163 5 6 0.000053273 0.000254362 0.000093047 6 6 -0.000191579 -0.000036140 -0.000159392 7 1 -0.000441330 -0.000276617 0.000036510 8 1 0.000196384 -0.000067962 -0.000276453 9 1 0.000272600 0.000005565 0.000459251 10 1 0.000166714 0.000295816 -0.000077097 11 1 -0.000465803 0.000086534 0.000257190 12 1 0.000281481 -0.000369929 0.000217832 13 6 -0.000739605 -0.001101485 0.001904632 14 1 -0.000297262 0.000067504 0.000001941 15 1 0.000163589 0.000124908 0.000213567 16 1 0.000060407 -0.000286746 -0.000059949 17 7 0.001044696 0.001577185 -0.002749785 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749785 RMS 0.000610943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002516852 RMS 0.000341398 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.29D-06 DEPred=-7.22D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 8.4853D-01 3.7538D-01 Trust test= 1.15D+00 RLast= 1.25D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00230 0.00233 0.00234 0.04716 Eigenvalues --- 0.04716 0.05839 0.05840 0.05840 0.05843 Eigenvalues --- 0.05843 0.05847 0.05847 0.05861 0.06485 Eigenvalues --- 0.14396 0.14398 0.15124 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17407 0.17525 0.28418 Eigenvalues --- 0.30946 0.30949 0.31852 0.31852 0.31864 Eigenvalues --- 0.31904 0.31906 0.31925 0.31926 0.31926 Eigenvalues --- 0.31927 0.31927 0.32273 0.34206 2.22412 Eigenvalue 1 is 2.83D-05 Eigenvector: D34 D36 D31 D35 D33 1 0.32355 0.32346 0.32341 0.32338 0.32331 D32 D28 D30 D29 R16 1 0.32324 0.32321 0.32312 0.32304 0.09162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.17645746D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.36205 1.90886 0.00000 -0.54681 Iteration 1 RMS(Cart)= 0.00460586 RMS(Int)= 0.00002484 Iteration 2 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06130 -0.00048 -0.00070 0.00047 -0.00023 2.06107 R2 2.06136 -0.00045 -0.00075 0.00050 -0.00025 2.06112 R3 2.06112 -0.00025 -0.00006 -0.00013 -0.00019 2.06093 R4 2.85429 0.00011 0.00216 -0.00223 -0.00007 2.85422 R5 2.06136 -0.00045 -0.00074 0.00050 -0.00025 2.06111 R6 2.06111 -0.00026 -0.00007 -0.00011 -0.00019 2.06092 R7 2.06129 -0.00047 -0.00068 0.00045 -0.00023 2.06106 R8 2.85430 0.00011 0.00213 -0.00220 -0.00007 2.85423 R9 2.06112 -0.00026 -0.00007 -0.00012 -0.00019 2.06093 R10 2.06129 -0.00047 -0.00068 0.00045 -0.00023 2.06106 R11 2.06135 -0.00045 -0.00074 0.00049 -0.00024 2.06110 R12 2.85427 0.00011 0.00216 -0.00223 -0.00007 2.85421 R13 2.05771 -0.00020 0.00001 -0.00008 -0.00008 2.05763 R14 2.05770 -0.00020 0.00002 -0.00010 -0.00008 2.05763 R15 2.05772 -0.00020 0.00000 -0.00008 -0.00008 2.05764 R16 2.90289 -0.00252 -0.01277 0.01028 -0.00250 2.90039 A1 1.92365 -0.00026 -0.00137 0.00111 -0.00026 1.92339 A2 1.92200 -0.00025 -0.00124 0.00094 -0.00030 1.92171 A3 1.89796 0.00029 0.00085 -0.00053 0.00032 1.89828 A4 1.92195 -0.00026 -0.00115 0.00086 -0.00028 1.92166 A5 1.89798 0.00028 0.00082 -0.00048 0.00033 1.89831 A6 1.89980 0.00021 0.00218 -0.00198 0.00020 1.90001 A7 1.92199 -0.00026 -0.00118 0.00089 -0.00029 1.92171 A8 1.92367 -0.00026 -0.00137 0.00111 -0.00026 1.92341 A9 1.89793 0.00030 0.00091 -0.00056 0.00034 1.89827 A10 1.92204 -0.00025 -0.00124 0.00094 -0.00030 1.92174 A11 1.89973 0.00022 0.00221 -0.00200 0.00021 1.89994 A12 1.89797 0.00028 0.00077 -0.00045 0.00032 1.89829 A13 1.92203 -0.00026 -0.00124 0.00094 -0.00030 1.92173 A14 1.92193 -0.00026 -0.00112 0.00084 -0.00028 1.92165 A15 1.89974 0.00022 0.00227 -0.00205 0.00022 1.89995 A16 1.92366 -0.00025 -0.00137 0.00111 -0.00026 1.92340 A17 1.89801 0.00028 0.00079 -0.00047 0.00032 1.89833 A18 1.89797 0.00028 0.00077 -0.00044 0.00032 1.89829 A19 1.91436 0.00000 -0.00236 0.00180 -0.00056 1.91380 A20 1.91432 0.00000 -0.00229 0.00174 -0.00055 1.91377 A21 1.90689 0.00000 0.00239 -0.00183 0.00057 1.90746 A22 1.91429 0.00000 -0.00232 0.00176 -0.00056 1.91374 A23 1.90697 0.00000 0.00229 -0.00174 0.00056 1.90753 A24 1.90693 0.00000 0.00233 -0.00178 0.00056 1.90748 A25 1.90480 -0.00007 -0.00420 0.00387 -0.00032 1.90448 A26 1.90483 -0.00007 -0.00422 0.00388 -0.00032 1.90451 A27 1.91644 0.00006 0.00412 -0.00380 0.00031 1.91675 A28 1.90491 -0.00008 -0.00428 0.00393 -0.00032 1.90459 A29 1.91635 0.00008 0.00422 -0.00389 0.00033 1.91668 A30 1.91637 0.00008 0.00418 -0.00386 0.00031 1.91668 D1 3.12961 -0.00012 0.00004 0.00090 0.00094 3.13055 D2 1.04919 0.00007 0.01016 -0.00845 0.00171 1.05090 D3 -1.05221 -0.00003 0.00513 -0.00380 0.00133 -1.05088 D4 -1.05855 -0.00009 -0.00064 0.00165 0.00101 -1.05754 D5 -3.13897 0.00010 0.00948 -0.00770 0.00179 -3.13719 D6 1.04281 0.00000 0.00446 -0.00305 0.00141 1.04422 D7 1.03550 -0.00011 -0.00026 0.00125 0.00099 1.03649 D8 -1.04492 0.00008 0.00986 -0.00811 0.00176 -1.04316 D9 3.13687 -0.00002 0.00484 -0.00346 0.00138 3.13825 D10 3.14145 0.00010 0.01283 -0.01055 0.00228 -3.13945 D11 -1.06137 -0.00008 0.00274 -0.00123 0.00151 -1.05985 D12 1.04004 0.00002 0.00780 -0.00590 0.00190 1.04194 D13 -1.04770 0.00009 0.01324 -0.01098 0.00226 -1.04544 D14 1.03267 -0.00009 0.00316 -0.00166 0.00149 1.03416 D15 3.13407 0.00000 0.00822 -0.00634 0.00188 3.13595 D16 1.04642 0.00007 0.01350 -0.01130 0.00221 1.04863 D17 3.12679 -0.00010 0.00341 -0.00197 0.00144 3.12823 D18 -1.05499 -0.00001 0.00847 -0.00665 0.00182 -1.05317 D19 1.03642 -0.00011 -0.00147 0.00227 0.00079 1.03721 D20 -1.04393 0.00007 0.00860 -0.00705 0.00155 -1.04237 D21 3.13786 -0.00002 0.00352 -0.00235 0.00116 3.13903 D22 3.13056 -0.00012 -0.00117 0.00192 0.00074 3.13130 D23 1.05021 0.00006 0.00890 -0.00740 0.00151 1.05172 D24 -1.05118 -0.00003 0.00382 -0.00270 0.00112 -1.05006 D25 -1.05756 -0.00009 -0.00191 0.00272 0.00081 -1.05676 D26 -3.13791 0.00008 0.00816 -0.00659 0.00157 -3.13634 D27 1.04388 -0.00001 0.00308 -0.00189 0.00118 1.04506 D28 -2.04569 0.00015 -0.05171 0.03901 -0.01270 -2.05839 D29 0.04866 0.00015 -0.05168 0.03898 -0.01269 0.03596 D30 2.14310 0.00015 -0.05169 0.03900 -0.01269 2.13041 D31 0.04874 0.00015 -0.05175 0.03905 -0.01270 0.03605 D32 2.14309 0.00015 -0.05172 0.03902 -0.01269 2.13040 D33 -2.04565 0.00014 -0.05173 0.03904 -0.01269 -2.05834 D34 2.14313 0.00014 -0.05178 0.03907 -0.01271 2.13042 D35 -2.04571 0.00015 -0.05175 0.03904 -0.01270 -2.05841 D36 0.04874 0.00014 -0.05176 0.03906 -0.01270 0.03604 Item Value Threshold Converged? Maximum Force 0.002517 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.019655 0.001800 NO RMS Displacement 0.004606 0.001200 NO Predicted change in Energy=-1.069890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749893 1.118794 2.126256 2 1 0 -3.116647 2.145908 2.135928 3 1 0 -3.111704 0.597998 1.238853 4 1 0 -3.075239 0.596052 3.026419 5 6 0 -0.722996 -0.276811 2.096206 6 6 0 -0.730031 1.856689 3.323188 7 1 0 0.367233 -0.253021 2.075086 8 1 0 -1.069603 -0.776880 3.001296 9 1 0 -1.105698 -0.790987 1.213758 10 1 0 -1.083511 1.328970 4.209738 11 1 0 0.360368 1.861128 3.299342 12 1 0 -1.111044 2.878652 3.318451 13 6 0 -0.757694 1.869924 0.831637 14 1 0 -0.184956 1.179061 0.214971 15 1 0 -1.619737 2.231056 0.273012 16 1 0 -0.129206 2.711257 1.119338 17 7 0 -1.240032 1.142329 2.094027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090671 0.000000 3 H 1.090696 1.789075 0.000000 4 H 1.090598 1.787944 1.787939 0.000000 5 C 2.461083 3.405981 2.684450 2.675861 0.000000 6 C 2.461093 2.681263 3.406042 2.679044 2.461170 7 H 3.406020 4.230365 3.677843 3.671046 1.090693 8 H 2.680047 3.671776 3.027651 2.430668 1.090593 9 H 2.680166 3.676909 2.440076 3.014748 1.090666 10 H 2.676173 3.016905 3.670701 2.429896 2.678716 11 H 3.406011 3.677535 4.230413 3.671280 2.681790 12 H 2.684074 2.440844 3.678145 3.025493 3.406085 13 C 2.491805 2.709613 2.706471 3.436690 2.491748 14 H 3.199303 3.635888 3.154651 4.074049 2.438872 15 H 2.439035 2.391327 2.413647 3.517524 3.227627 16 H 3.227665 3.205913 3.657245 4.097580 3.199283 17 N 1.510389 2.128523 2.128562 2.129733 1.510394 6 7 8 9 10 6 C 0.000000 7 H 2.685633 0.000000 8 H 2.674810 1.787958 0.000000 9 H 3.406025 1.789083 1.787958 0.000000 10 H 1.090599 3.027226 2.427989 3.670232 0.000000 11 H 1.090668 2.443047 3.015416 3.678685 1.787959 12 H 1.090689 3.679490 3.669499 4.230368 1.787922 13 C 2.491740 2.705277 3.436609 2.710640 3.436620 14 H 3.227584 2.411597 3.517373 2.392996 4.097321 15 H 3.199265 3.655976 4.098032 3.206553 4.074200 16 H 2.438900 3.153863 4.073477 3.637055 3.517384 17 N 1.510380 2.128535 2.129683 2.128527 2.129687 11 12 13 14 15 11 H 0.000000 12 H 1.789071 0.000000 13 C 2.709190 2.706776 0.000000 14 H 3.205611 3.657573 1.088851 0.000000 15 H 3.635427 3.154813 1.088851 1.780073 0.000000 16 H 2.390569 2.414151 1.088858 1.780060 1.780040 17 N 2.128552 2.128537 1.534820 2.155315 2.155365 16 17 16 H 0.000000 17 N 2.155339 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6324345 4.5529840 4.5528135 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.4292514249 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.68D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001619 -0.000228 -0.000953 Rot= 1.000000 -0.000068 -0.000113 0.000179 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=43473329. 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) = -214.175114707 A.U. after 9 cycles NFock= 9 Conv=0.15D-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 0.000134470 -0.000100102 -0.000025893 2 1 -0.000070156 -0.000432663 0.000031253 3 1 -0.000074682 0.000202582 0.000359586 4 1 -0.000122848 0.000101224 -0.000214916 5 6 0.000037200 0.000163079 0.000093189 6 6 -0.000145886 -0.000034374 -0.000083087 7 1 -0.000356804 -0.000222867 0.000028911 8 1 0.000156752 -0.000069356 -0.000212957 9 1 0.000219744 0.000003950 0.000370115 10 1 0.000134370 0.000236108 -0.000044348 11 1 -0.000375237 0.000070124 0.000207772 12 1 0.000227227 -0.000299155 0.000174775 13 6 -0.000563233 -0.000838898 0.001450715 14 1 -0.000230245 0.000039533 0.000019916 15 1 0.000114871 0.000082548 0.000178737 16 1 0.000037946 -0.000225837 -0.000025757 17 7 0.000876509 0.001324104 -0.002308011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002308011 RMS 0.000495935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001983630 RMS 0.000272349 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 6.60D-06 DEPred=-1.07D-05 R=-6.17D-01 Trust test=-6.17D-01 RLast= 3.90D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- -0.00330 0.00219 0.00230 0.00232 0.00398 Eigenvalues --- 0.04713 0.04713 0.05833 0.05837 0.05837 Eigenvalues --- 0.05837 0.05837 0.05838 0.05843 0.05844 Eigenvalues --- 0.11684 0.14397 0.14398 0.15763 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.17385 0.22655 Eigenvalues --- 0.27407 0.30946 0.30949 0.31852 0.31860 Eigenvalues --- 0.31879 0.31904 0.31906 0.31925 0.31926 Eigenvalues --- 0.31926 0.31927 0.31927 0.32269 0.34709 Use linear search instead of GDIIS. RFO step: Lambda=-3.36676620D-03 EMin=-3.30305778D-03 I= 1 Eig= -3.30D-03 Dot1= 2.75D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.75D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.34D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07034064 RMS(Int)= 0.00572281 Iteration 2 RMS(Cart)= 0.00591110 RMS(Int)= 0.00013136 Iteration 3 RMS(Cart)= 0.00003014 RMS(Int)= 0.00012916 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06107 -0.00038 0.00000 0.00021 0.00021 2.06128 R2 2.06112 -0.00036 0.00000 0.00077 0.00077 2.06189 R3 2.06093 -0.00019 0.00000 0.00240 0.00240 2.06333 R4 2.85422 0.00014 0.00000 0.02606 0.02606 2.88028 R5 2.06111 -0.00036 0.00000 0.00078 0.00078 2.06189 R6 2.06092 -0.00019 0.00000 0.00236 0.00236 2.06328 R7 2.06106 -0.00038 0.00000 0.00026 0.00026 2.06132 R8 2.85423 0.00014 0.00000 0.02600 0.02600 2.88024 R9 2.06093 -0.00019 0.00000 0.00237 0.00237 2.06330 R10 2.06106 -0.00038 0.00000 0.00026 0.00026 2.06132 R11 2.06110 -0.00036 0.00000 0.00081 0.00081 2.06191 R12 2.85421 0.00014 0.00000 0.02603 0.02603 2.88023 R13 2.05763 -0.00016 0.00000 0.00092 0.00092 2.05855 R14 2.05763 -0.00016 0.00000 0.00094 0.00094 2.05857 R15 2.05764 -0.00016 0.00000 0.00084 0.00084 2.05849 R16 2.90039 -0.00198 0.00000 -0.01932 -0.01932 2.88107 A1 1.92339 -0.00021 0.00000 -0.00151 -0.00153 1.92185 A2 1.92171 -0.00021 0.00000 0.00302 0.00302 1.92473 A3 1.89828 0.00023 0.00000 -0.00378 -0.00379 1.89449 A4 1.92166 -0.00021 0.00000 0.00261 0.00262 1.92428 A5 1.89831 0.00022 0.00000 -0.00458 -0.00459 1.89372 A6 1.90001 0.00018 0.00000 0.00413 0.00414 1.90414 A7 1.92171 -0.00022 0.00000 0.00248 0.00248 1.92419 A8 1.92341 -0.00021 0.00000 -0.00138 -0.00140 1.92201 A9 1.89827 0.00024 0.00000 -0.00419 -0.00420 1.89407 A10 1.92174 -0.00021 0.00000 0.00308 0.00309 1.92483 A11 1.89994 0.00019 0.00000 0.00420 0.00420 1.90414 A12 1.89829 0.00022 0.00000 -0.00430 -0.00431 1.89398 A13 1.92173 -0.00021 0.00000 0.00299 0.00299 1.92473 A14 1.92165 -0.00021 0.00000 0.00274 0.00275 1.92439 A15 1.89995 0.00019 0.00000 0.00440 0.00440 1.90436 A16 1.92340 -0.00020 0.00000 -0.00139 -0.00142 1.92197 A17 1.89833 0.00023 0.00000 -0.00421 -0.00423 1.89411 A18 1.89829 0.00022 0.00000 -0.00463 -0.00464 1.89365 A19 1.91380 0.00002 0.00000 0.01006 0.01000 1.92380 A20 1.91377 0.00002 0.00000 0.01045 0.01039 1.92416 A21 1.90746 -0.00002 0.00000 -0.01024 -0.01029 1.89716 A22 1.91374 0.00002 0.00000 0.01048 0.01042 1.92415 A23 1.90753 -0.00002 0.00000 -0.01068 -0.01074 1.89679 A24 1.90748 -0.00002 0.00000 -0.01029 -0.01034 1.89714 A25 1.90448 -0.00006 0.00000 -0.01848 -0.01905 1.88544 A26 1.90451 -0.00007 0.00000 -0.01846 -0.01903 1.88548 A27 1.91675 0.00006 0.00000 0.01805 0.01826 1.93500 A28 1.90459 -0.00008 0.00000 -0.01882 -0.01939 1.88520 A29 1.91668 0.00007 0.00000 0.01845 0.01866 1.93534 A30 1.91668 0.00007 0.00000 0.01856 0.01877 1.93545 D1 3.13055 -0.00010 0.00000 -0.03773 -0.03762 3.09293 D2 1.05090 0.00007 0.00000 0.00689 0.00677 1.05767 D3 -1.05088 -0.00002 0.00000 -0.01549 -0.01550 -1.06638 D4 -1.05754 -0.00008 0.00000 -0.04448 -0.04436 -1.10190 D5 -3.13719 0.00009 0.00000 0.00014 0.00003 -3.13716 D6 1.04422 0.00000 0.00000 -0.02224 -0.02224 1.02198 D7 1.03649 -0.00010 0.00000 -0.04158 -0.04147 0.99502 D8 -1.04316 0.00007 0.00000 0.00303 0.00292 -1.04025 D9 3.13825 -0.00001 0.00000 -0.01935 -0.01935 3.11890 D10 -3.13945 0.00009 0.00000 0.00554 0.00543 -3.13402 D11 -1.05985 -0.00007 0.00000 -0.03885 -0.03872 -1.09857 D12 1.04194 0.00001 0.00000 -0.01645 -0.01644 1.02550 D13 -1.04544 0.00008 0.00000 0.00854 0.00842 -1.03701 D14 1.03416 -0.00008 0.00000 -0.03585 -0.03573 0.99843 D15 3.13595 0.00000 0.00000 -0.01345 -0.01345 3.12250 D16 1.04863 0.00007 0.00000 0.01221 0.01208 1.06071 D17 3.12823 -0.00009 0.00000 -0.03218 -0.03207 3.09615 D18 -1.05317 -0.00001 0.00000 -0.00978 -0.00979 -1.06296 D19 1.03721 -0.00010 0.00000 -0.04320 -0.04308 0.99413 D20 -1.04237 0.00007 0.00000 0.00120 0.00109 -1.04129 D21 3.13903 -0.00002 0.00000 -0.02113 -0.02113 3.11790 D22 3.13130 -0.00010 0.00000 -0.03948 -0.03937 3.09193 D23 1.05172 0.00006 0.00000 0.00493 0.00480 1.05652 D24 -1.05006 -0.00002 0.00000 -0.01741 -0.01742 -1.06748 D25 -1.05676 -0.00008 0.00000 -0.04637 -0.04625 -1.10300 D26 -3.13634 0.00008 0.00000 -0.00197 -0.00208 -3.13842 D27 1.04506 -0.00001 0.00000 -0.02430 -0.02429 1.02077 D28 -2.05839 0.00011 0.00000 0.19372 0.19371 -1.86468 D29 0.03596 0.00011 0.00000 0.19372 0.19371 0.22968 D30 2.13041 0.00011 0.00000 0.19362 0.19362 2.32403 D31 0.03605 0.00011 0.00000 0.19332 0.19332 0.22937 D32 2.13040 0.00011 0.00000 0.19332 0.19332 2.32372 D33 -2.05834 0.00011 0.00000 0.19322 0.19322 -1.86512 D34 2.13042 0.00011 0.00000 0.19340 0.19340 2.32382 D35 -2.05841 0.00011 0.00000 0.19340 0.19340 -1.86501 D36 0.03604 0.00010 0.00000 0.19330 0.19330 0.22934 Item Value Threshold Converged? Maximum Force 0.001984 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.297368 0.001800 NO RMS Displacement 0.070388 0.001200 NO Predicted change in Energy=-8.724531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.753574 1.097805 2.117166 2 1 0 -3.138965 2.117969 2.140544 3 1 0 -3.107770 0.583305 1.222547 4 1 0 -3.063559 0.555552 3.012736 5 6 0 -0.703508 -0.273763 2.109249 6 6 0 -0.747986 1.870153 3.327669 7 1 0 0.386838 -0.241500 2.084435 8 1 0 -1.046473 -0.756825 3.026387 9 1 0 -1.083143 -0.806610 1.236434 10 1 0 -1.126129 1.343472 4.206166 11 1 0 0.342817 1.871218 3.327961 12 1 0 -1.124331 2.894160 3.310007 13 6 0 -0.752889 1.878294 0.816746 14 1 0 -0.341735 1.143444 0.125657 15 1 0 -1.601721 2.388417 0.362946 16 1 0 0.012927 2.599407 1.099772 17 7 0 -1.231190 1.155623 2.071084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090783 0.000000 3 H 1.091104 1.788543 0.000000 4 H 1.091868 1.790965 1.790950 0.000000 5 C 2.466582 3.413622 2.702088 2.659679 0.000000 6 C 2.466621 2.680944 3.414102 2.681275 2.466354 7 H 3.414234 4.242822 3.692620 3.660912 1.091106 8 H 2.679651 3.664381 3.049382 2.406482 1.091840 9 H 2.681944 3.687409 2.455844 2.988776 1.090805 10 H 2.659483 2.986327 3.661521 2.408055 2.681625 11 H 3.413477 3.686957 4.242409 3.665208 2.679738 12 H 2.702627 2.455375 3.692095 3.052551 3.413890 13 C 2.510577 2.739206 2.717929 3.451263 2.510847 14 H 3.128123 3.582453 3.027850 4.011131 2.464547 15 H 2.463682 2.365611 2.503103 3.538044 3.308105 16 H 3.308085 3.354015 3.717323 4.159513 3.128487 17 N 1.524178 2.137883 2.137549 2.145780 1.524155 6 7 8 9 10 6 C 0.000000 7 H 2.700470 0.000000 8 H 2.660992 1.790869 0.000000 9 H 3.413306 1.788659 1.791021 0.000000 10 H 1.091852 3.050073 2.410284 3.666607 0.000000 11 H 1.090804 2.451912 2.987923 3.684917 1.790967 12 H 1.091118 3.690261 3.662812 4.242299 1.791016 13 C 2.510941 2.720210 3.451457 2.737502 3.451595 14 H 3.308478 2.507130 3.538631 2.363519 4.160028 15 H 3.128425 3.719456 4.158697 3.352626 4.011039 16 H 2.464615 3.029872 4.012289 3.580642 3.538997 17 N 1.524154 2.137790 2.145735 2.137503 2.145902 11 12 13 14 15 11 H 0.000000 12 H 1.788647 0.000000 13 C 2.739858 2.717775 0.000000 14 H 3.354552 3.717196 1.089338 0.000000 15 H 3.583300 3.028010 1.089347 1.787129 0.000000 16 H 2.367258 2.503073 1.089304 1.787321 1.787322 17 N 2.137595 2.137489 1.524595 2.139151 2.138881 16 17 16 H 0.000000 17 N 2.139109 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6153308 4.5076064 4.5070343 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.6886929459 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.79D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.027335 0.009099 0.004504 Rot= 0.999994 0.001095 0.001539 -0.002842 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=43473329. 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) = -214.175267594 A.U. after 12 cycles NFock= 12 Conv=0.17D-09 -V/T= 2.0106 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 0.004889745 0.001111598 -0.003425940 2 1 0.000003658 -0.000465625 0.000191869 3 1 -0.000088654 0.000168780 0.000507310 4 1 0.000988024 0.000621713 -0.001185180 5 6 0.000409380 0.005445001 -0.002696740 6 6 -0.000708084 0.000419620 -0.006077490 7 1 -0.000464690 -0.000243762 0.000073813 8 1 0.000293849 0.001196794 -0.001097311 9 1 0.000090581 -0.000026326 0.000538567 10 1 0.000194118 0.000409114 -0.001597376 11 1 -0.000447651 -0.000055324 0.000263851 12 1 0.000205569 -0.000430145 0.000299833 13 6 -0.001391630 -0.002065646 0.003577575 14 1 -0.000699669 0.001228522 -0.001080808 15 1 0.001401736 0.001116948 -0.000377426 16 1 0.000543817 -0.000517816 -0.001637864 17 7 -0.005220099 -0.007913446 0.013723315 ------------------------------------------------------------------- Cartesian Forces: Max 0.013723315 RMS 0.002898682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005958748 RMS 0.001413930 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00230 0.00232 0.00233 0.04526 Eigenvalues --- 0.04528 0.05819 0.05820 0.05820 0.05889 Eigenvalues --- 0.05890 0.05891 0.05946 0.05948 0.08047 Eigenvalues --- 0.13492 0.14382 0.14387 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.17207 0.17706 0.27396 Eigenvalues --- 0.30946 0.30949 0.31683 0.31852 0.31861 Eigenvalues --- 0.31904 0.31906 0.31925 0.31926 0.31926 Eigenvalues --- 0.31927 0.31927 0.32211 0.34300 0.52320 RFO step: Lambda=-7.17356916D-04 EMin= 1.36484569D-05 Quartic linear search produced a step of -0.16739. Iteration 1 RMS(Cart)= 0.07231982 RMS(Int)= 0.01081194 Iteration 2 RMS(Cart)= 0.01160399 RMS(Int)= 0.00017268 Iteration 3 RMS(Cart)= 0.00017643 RMS(Int)= 0.00001002 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06128 -0.00043 0.00000 -0.00074 -0.00073 2.06055 R2 2.06189 -0.00047 -0.00009 -0.00003 -0.00011 2.06177 R3 2.06333 -0.00156 -0.00037 0.00104 0.00067 2.06401 R4 2.88028 -0.00596 -0.00435 0.01680 0.01245 2.89273 R5 2.06189 -0.00047 -0.00009 -0.00001 -0.00010 2.06179 R6 2.06328 -0.00154 -0.00036 0.00100 0.00064 2.06392 R7 2.06132 -0.00045 -0.00001 -0.00069 -0.00069 2.06063 R8 2.88024 -0.00594 -0.00434 0.01676 0.01242 2.89266 R9 2.06330 -0.00155 -0.00036 0.00100 0.00063 2.06394 R10 2.06132 -0.00045 0.00000 -0.00070 -0.00070 2.06062 R11 2.06191 -0.00048 -0.00009 0.00002 -0.00008 2.06184 R12 2.88023 -0.00594 -0.00435 0.01680 0.01245 2.89268 R13 2.05855 -0.00041 -0.00014 0.00053 0.00039 2.05894 R14 2.05857 -0.00041 -0.00014 0.00053 0.00038 2.05895 R15 2.05849 -0.00039 -0.00013 0.00046 0.00033 2.05881 R16 2.88107 -0.00055 0.00365 -0.02255 -0.01890 2.86217 A1 1.92185 -0.00014 0.00030 -0.00199 -0.00168 1.92017 A2 1.92473 0.00018 -0.00046 0.00099 0.00053 1.92526 A3 1.89449 0.00036 0.00058 -0.00106 -0.00048 1.89401 A4 1.92428 0.00011 -0.00039 0.00028 -0.00012 1.92417 A5 1.89372 0.00052 0.00071 -0.00176 -0.00104 1.89267 A6 1.90414 -0.00103 -0.00073 0.00353 0.00280 1.90695 A7 1.92419 0.00013 -0.00037 0.00016 -0.00021 1.92398 A8 1.92201 -0.00016 0.00028 -0.00192 -0.00164 1.92037 A9 1.89407 0.00047 0.00065 -0.00144 -0.00080 1.89327 A10 1.92483 0.00015 -0.00047 0.00104 0.00057 1.92540 A11 1.90414 -0.00105 -0.00074 0.00364 0.00290 1.90703 A12 1.89398 0.00046 0.00067 -0.00149 -0.00082 1.89316 A13 1.92473 0.00018 -0.00045 0.00095 0.00050 1.92523 A14 1.92439 0.00011 -0.00041 0.00037 -0.00004 1.92435 A15 1.90436 -0.00108 -0.00077 0.00376 0.00299 1.90734 A16 1.92197 -0.00017 0.00028 -0.00192 -0.00164 1.92034 A17 1.89411 0.00042 0.00065 -0.00142 -0.00076 1.89334 A18 1.89365 0.00054 0.00072 -0.00177 -0.00104 1.89261 A19 1.92380 -0.00150 -0.00158 0.00483 0.00325 1.92705 A20 1.92416 -0.00152 -0.00165 0.00517 0.00353 1.92769 A21 1.89716 0.00154 0.00163 -0.00512 -0.00349 1.89368 A22 1.92415 -0.00153 -0.00165 0.00519 0.00354 1.92769 A23 1.89679 0.00160 0.00170 -0.00542 -0.00372 1.89307 A24 1.89714 0.00155 0.00164 -0.00511 -0.00347 1.89367 A25 1.88544 0.00092 0.00324 -0.01303 -0.00984 1.87560 A26 1.88548 0.00094 0.00324 -0.01300 -0.00981 1.87567 A27 1.93500 -0.00087 -0.00311 0.01222 0.00913 1.94414 A28 1.88520 0.00099 0.00330 -0.01332 -0.01007 1.87514 A29 1.93534 -0.00091 -0.00318 0.01256 0.00939 1.94473 A30 1.93545 -0.00094 -0.00319 0.01268 0.00950 1.94495 D1 3.09293 0.00085 0.00614 -0.03449 -0.02834 3.06459 D2 1.05767 -0.00129 -0.00142 -0.00510 -0.00652 1.05114 D3 -1.06638 -0.00021 0.00237 -0.01988 -0.01751 -1.08389 D4 -1.10190 0.00120 0.00725 -0.03850 -0.03124 -1.13314 D5 -3.13716 -0.00095 -0.00030 -0.00911 -0.00942 3.13661 D6 1.02198 0.00014 0.00349 -0.02389 -0.02041 1.00157 D7 0.99502 0.00103 0.00678 -0.03714 -0.03035 0.96466 D8 -1.04025 -0.00112 -0.00078 -0.00774 -0.00854 -1.04878 D9 3.11890 -0.00003 0.00301 -0.02253 -0.01952 3.09937 D10 -3.13402 -0.00093 -0.00129 -0.00486 -0.00617 -3.14018 D11 -1.09857 0.00118 0.00623 -0.03405 -0.02781 -1.12638 D12 1.02550 0.00010 0.00243 -0.01927 -0.01683 1.00866 D13 -1.03701 -0.00111 -0.00179 -0.00339 -0.00519 -1.04220 D14 0.99843 0.00100 0.00573 -0.03257 -0.02683 0.97160 D15 3.12250 -0.00008 0.00194 -0.01779 -0.01585 3.10665 D16 1.06071 -0.00128 -0.00239 -0.00088 -0.00328 1.05744 D17 3.09615 0.00084 0.00513 -0.03006 -0.02492 3.07124 D18 -1.06296 -0.00024 0.00133 -0.01528 -0.01394 -1.07690 D19 0.99413 0.00101 0.00708 -0.03853 -0.03144 0.96269 D20 -1.04129 -0.00110 -0.00044 -0.00933 -0.00978 -1.05106 D21 3.11790 -0.00003 0.00334 -0.02403 -0.02069 3.09721 D22 3.09193 0.00084 0.00647 -0.03600 -0.02953 3.06241 D23 1.05652 -0.00127 -0.00106 -0.00680 -0.00787 1.04865 D24 -1.06748 -0.00020 0.00273 -0.02150 -0.01877 -1.08626 D25 -1.10300 0.00119 0.00761 -0.04014 -0.03253 -1.13553 D26 -3.13842 -0.00091 0.00008 -0.01094 -0.01087 3.13390 D27 1.02077 0.00015 0.00387 -0.02564 -0.02177 0.99899 D28 -1.86468 0.00061 -0.03030 0.25526 0.22496 -1.63971 D29 0.22968 0.00060 -0.03030 0.25524 0.22494 0.45461 D30 2.32403 0.00062 -0.03028 0.25516 0.22488 2.54890 D31 0.22937 0.00063 -0.03023 0.25492 0.22469 0.45405 D32 2.32372 0.00062 -0.03023 0.25490 0.22466 2.54838 D33 -1.86512 0.00064 -0.03022 0.25482 0.22460 -1.64051 D34 2.32382 0.00063 -0.03025 0.25501 0.22477 2.54859 D35 -1.86501 0.00062 -0.03025 0.25499 0.22474 -1.64027 D36 0.22934 0.00064 -0.03023 0.25491 0.22468 0.45402 Item Value Threshold Converged? Maximum Force 0.005959 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.372925 0.001800 NO RMS Displacement 0.080992 0.001200 NO Predicted change in Energy=-5.603486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.753923 1.074578 2.104511 2 1 0 -3.158419 2.086569 2.139442 3 1 0 -3.097513 0.565971 1.202490 4 1 0 -3.055931 0.514749 2.992396 5 6 0 -0.681529 -0.266183 2.122526 6 6 0 -0.769520 1.885197 3.328523 7 1 0 0.408225 -0.222412 2.092302 8 1 0 -1.015095 -0.737905 3.049383 9 1 0 -1.057197 -0.818023 1.260319 10 1 0 -1.167713 1.364999 4.202428 11 1 0 0.320644 1.885775 3.352631 12 1 0 -1.143095 2.909815 3.296085 13 6 0 -0.751745 1.880717 0.812263 14 1 0 -0.539079 1.137114 0.044844 15 1 0 -1.541123 2.554355 0.480279 16 1 0 0.149015 2.441942 1.058467 17 7 0 -1.226393 1.162861 2.058615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090396 0.000000 3 H 1.091044 1.787123 0.000000 4 H 1.092225 1.791271 1.791121 0.000000 5 C 2.468356 3.416242 2.715865 2.646566 0.000000 6 C 2.468433 2.676061 3.417590 2.686780 2.467915 7 H 3.417822 4.249066 3.701825 3.654305 1.091051 8 H 2.683542 3.660530 3.073689 2.395287 1.092177 9 H 2.678335 3.691158 2.466105 2.961639 1.090438 10 H 2.646065 2.956262 3.655434 2.398430 2.687586 11 H 3.415964 3.689990 4.248387 3.662068 2.673655 12 H 2.717114 2.465175 3.700877 3.080180 3.417198 13 C 2.515647 2.756059 2.717252 3.453711 2.516127 14 H 3.025174 3.485649 2.865647 3.925550 2.511234 15 H 2.509732 2.363745 2.626330 3.572865 3.375101 16 H 3.375047 3.497702 3.752326 4.210206 3.025882 17 N 1.530767 2.143011 2.142502 2.153881 1.530727 6 7 8 9 10 6 C 0.000000 7 H 2.712442 0.000000 8 H 2.649319 1.790971 0.000000 9 H 3.415791 1.787291 1.791351 0.000000 10 H 1.092188 3.075075 2.403125 3.665215 0.000000 11 H 1.090431 2.457754 2.959706 3.686020 1.791249 12 H 1.091078 3.696827 3.658292 4.248352 1.791234 13 C 2.516327 2.721613 3.454162 2.752681 3.454303 14 H 3.375690 2.633966 3.573449 2.359743 4.211011 15 H 3.025828 3.756195 4.209034 3.495079 3.925353 16 H 2.511340 2.869631 3.928145 3.481819 3.574643 17 N 1.530742 2.142916 2.153875 2.142383 2.154121 11 12 13 14 15 11 H 0.000000 12 H 1.787285 0.000000 13 C 2.757447 2.716904 0.000000 14 H 3.498725 3.752049 1.089543 0.000000 15 H 3.487633 2.865927 1.089550 1.789488 0.000000 16 H 2.366847 2.625907 1.089477 1.789827 1.789834 17 N 2.142524 2.142456 1.514596 2.127989 2.127546 16 17 16 H 0.000000 17 N 2.127932 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6091993 4.4947479 4.4936609 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.4503330108 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.94D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.030258 0.007867 0.010160 Rot= 0.999992 0.001262 0.001838 -0.003294 Ang= 0.46 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=43473329. 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) = -214.176271629 A.U. after 11 cycles NFock= 11 Conv=0.78D-09 -V/T= 2.0107 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 0.006833414 0.001767761 -0.005432146 2 1 0.000079316 -0.000133889 0.000206657 3 1 -0.000046280 0.000068519 0.000345940 4 1 0.001657988 0.000839261 -0.001454324 5 6 0.000967454 0.007759796 -0.004317538 6 6 -0.000779857 0.001125359 -0.008917239 7 1 -0.000313153 -0.000121421 0.000049060 8 1 0.000168001 0.001879254 -0.001377098 9 1 -0.000101780 -0.000049273 0.000300631 10 1 0.000139929 0.000250465 -0.002336076 11 1 -0.000175566 -0.000135025 0.000128793 12 1 0.000090887 -0.000313358 0.000223731 13 6 -0.001551066 -0.002274325 0.003979876 14 1 -0.000936836 0.001424030 -0.001352951 15 1 0.001690766 0.001464999 -0.000395835 16 1 0.000778519 -0.000686310 -0.001962276 17 7 -0.008501734 -0.012865842 0.022310794 ------------------------------------------------------------------- Cartesian Forces: Max 0.022310794 RMS 0.004497350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008842819 RMS 0.002095492 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.00D-03 DEPred=-5.60D-04 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 6.84D-01 DXNew= 4.2426D-01 2.0513D+00 Trust test= 1.79D+00 RLast= 6.84D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.07994 0.00005 0.00230 0.00232 0.00234 Eigenvalues --- 0.04435 0.04438 0.05800 0.05801 0.05802 Eigenvalues --- 0.05883 0.05899 0.05901 0.05982 0.05987 Eigenvalues --- 0.09856 0.14367 0.14376 0.15500 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.17333 0.20664 Eigenvalues --- 0.28223 0.30946 0.30949 0.31838 0.31852 Eigenvalues --- 0.31862 0.31904 0.31906 0.31921 0.31926 Eigenvalues --- 0.31926 0.31927 0.31927 0.32196 0.33956 RFO step: Lambda=-8.34298439D-02 EMin=-7.99423359D-02 I= 1 Eig= -7.99D-02 Dot1= 1.02D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.02D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.08D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06181874 RMS(Int)= 0.00554935 Iteration 2 RMS(Cart)= 0.00905238 RMS(Int)= 0.00246144 Iteration 3 RMS(Cart)= 0.00002256 RMS(Int)= 0.00246133 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00246133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06055 -0.00015 0.00000 -0.00563 -0.00563 2.05492 R2 2.06177 -0.00030 0.00000 -0.00839 -0.00839 2.05338 R3 2.06401 -0.00207 0.00000 -0.02970 -0.02970 2.03431 R4 2.89273 -0.00884 0.00000 -0.18516 -0.18516 2.70757 R5 2.06179 -0.00032 0.00000 -0.00855 -0.00855 2.05324 R6 2.06392 -0.00203 0.00000 -0.02923 -0.02923 2.03468 R7 2.06063 -0.00018 0.00000 -0.00598 -0.00598 2.05465 R8 2.89266 -0.00881 0.00000 -0.18455 -0.18455 2.70810 R9 2.06394 -0.00204 0.00000 -0.02935 -0.02935 2.03459 R10 2.06062 -0.00017 0.00000 -0.00594 -0.00594 2.05467 R11 2.06184 -0.00033 0.00000 -0.00876 -0.00876 2.05308 R12 2.89268 -0.00882 0.00000 -0.18482 -0.18482 2.70786 R13 2.05894 -0.00020 0.00000 -0.00044 -0.00044 2.05850 R14 2.05895 -0.00020 0.00000 -0.00032 -0.00032 2.05863 R15 2.05881 -0.00015 0.00000 0.00037 0.00037 2.05918 R16 2.86217 -0.00026 0.00000 -0.02425 -0.02425 2.83792 A1 1.92017 0.00001 0.00000 -0.00512 -0.00599 1.91418 A2 1.92526 0.00056 0.00000 -0.00668 -0.00647 1.91879 A3 1.89401 0.00025 0.00000 0.02537 0.02502 1.91902 A4 1.92417 0.00044 0.00000 -0.00929 -0.00896 1.91520 A5 1.89267 0.00055 0.00000 0.03331 0.03301 1.92569 A6 1.90695 -0.00184 0.00000 -0.03664 -0.03638 1.87057 A7 1.92398 0.00049 0.00000 -0.00844 -0.00814 1.91584 A8 1.92037 -0.00002 0.00000 -0.00609 -0.00700 1.91337 A9 1.89327 0.00046 0.00000 0.03105 0.03071 1.92398 A10 1.92540 0.00051 0.00000 -0.00772 -0.00745 1.91795 A11 1.90703 -0.00188 0.00000 -0.03723 -0.03694 1.87009 A12 1.89316 0.00041 0.00000 0.02942 0.02908 1.92224 A13 1.92523 0.00056 0.00000 -0.00683 -0.00657 1.91866 A14 1.92435 0.00045 0.00000 -0.00950 -0.00916 1.91519 A15 1.90734 -0.00192 0.00000 -0.03863 -0.03833 1.86901 A16 1.92034 -0.00003 0.00000 -0.00615 -0.00712 1.91322 A17 1.89334 0.00036 0.00000 0.02853 0.02815 1.92149 A18 1.89261 0.00057 0.00000 0.03362 0.03327 1.92588 A19 1.92705 -0.00170 0.00000 -0.05438 -0.05604 1.87101 A20 1.92769 -0.00172 0.00000 -0.05543 -0.05695 1.87074 A21 1.89368 0.00174 0.00000 0.05621 0.05449 1.94817 A22 1.92769 -0.00174 0.00000 -0.05614 -0.05778 1.86991 A23 1.89307 0.00184 0.00000 0.05930 0.05752 1.95059 A24 1.89367 0.00177 0.00000 0.05684 0.05513 1.94880 A25 1.87560 0.00161 0.00000 0.08783 0.07686 1.95246 A26 1.87567 0.00164 0.00000 0.08827 0.07725 1.95292 A27 1.94414 -0.00148 0.00000 -0.08133 -0.07711 1.86702 A28 1.87514 0.00171 0.00000 0.09000 0.07902 1.95415 A29 1.94473 -0.00155 0.00000 -0.08315 -0.07888 1.86585 A30 1.94495 -0.00160 0.00000 -0.08443 -0.08017 1.86478 D1 3.06459 0.00150 0.00000 0.08193 0.08334 -3.13526 D2 1.05114 -0.00210 0.00000 -0.11009 -0.11209 0.93905 D3 -1.08389 -0.00027 0.00000 -0.01342 -0.01370 -1.09758 D4 -1.13314 0.00198 0.00000 0.10942 0.11144 -1.02170 D5 3.13661 -0.00162 0.00000 -0.08260 -0.08399 3.05261 D6 1.00157 0.00020 0.00000 0.01407 0.01440 1.01598 D7 0.96466 0.00176 0.00000 0.09650 0.09817 1.06283 D8 -1.04878 -0.00184 0.00000 -0.09552 -0.09727 -1.14605 D9 3.09937 -0.00002 0.00000 0.00115 0.00113 3.10050 D10 -3.14018 -0.00160 0.00000 -0.08281 -0.08427 3.05874 D11 -1.12638 0.00195 0.00000 0.10800 0.11014 -1.01624 D12 1.00866 0.00013 0.00000 0.01140 0.01170 1.02036 D13 -1.04220 -0.00184 0.00000 -0.09641 -0.09820 -1.14040 D14 0.97160 0.00171 0.00000 0.09439 0.09620 1.06780 D15 3.10665 -0.00010 0.00000 -0.00220 -0.00224 3.10440 D16 1.05744 -0.00207 0.00000 -0.11013 -0.11224 0.94520 D17 3.07124 0.00148 0.00000 0.08067 0.08217 -3.12978 D18 -1.07690 -0.00034 0.00000 -0.01592 -0.01627 -1.09318 D19 0.96269 0.00172 0.00000 0.09576 0.09757 1.06026 D20 -1.05106 -0.00181 0.00000 -0.09476 -0.09663 -1.14769 D21 3.09721 -0.00002 0.00000 0.00103 0.00104 3.09825 D22 3.06241 0.00148 0.00000 0.08175 0.08325 -3.13753 D23 1.04865 -0.00205 0.00000 -0.10877 -0.11095 0.93770 D24 -1.08626 -0.00027 0.00000 -0.01298 -0.01328 -1.09954 D25 -1.13553 0.00197 0.00000 0.10993 0.11210 -1.02343 D26 3.13390 -0.00156 0.00000 -0.08060 -0.08210 3.05180 D27 0.99899 0.00022 0.00000 0.01519 0.01557 1.01456 D28 -1.63971 0.00093 0.00000 0.03636 0.03636 -1.60335 D29 0.45461 0.00091 0.00000 0.03629 0.03617 0.49078 D30 2.54890 0.00094 0.00000 0.03680 0.03681 2.58572 D31 0.45405 0.00096 0.00000 0.03779 0.03783 0.49189 D32 2.54838 0.00094 0.00000 0.03772 0.03764 2.58602 D33 -1.64051 0.00097 0.00000 0.03823 0.03829 -1.60223 D34 2.54859 0.00096 0.00000 0.03751 0.03757 2.58616 D35 -1.64027 0.00094 0.00000 0.03744 0.03738 -1.60289 D36 0.45402 0.00097 0.00000 0.03794 0.03803 0.49205 Item Value Threshold Converged? Maximum Force 0.008843 0.000450 NO RMS Force 0.002095 0.000300 NO Maximum Displacement 0.198209 0.001800 NO RMS Displacement 0.065456 0.001200 NO Predicted change in Energy=-2.446555D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.693884 1.076549 2.095854 2 1 0 -3.088878 2.089427 2.119088 3 1 0 -3.024954 0.575458 1.190312 4 1 0 -3.033916 0.530031 2.958739 5 6 0 -0.697396 -0.207867 2.115650 6 6 0 -0.788790 1.864198 3.273812 7 1 0 0.386858 -0.150368 2.075358 8 1 0 -1.002198 -0.709448 3.018319 9 1 0 -1.066871 -0.749828 1.248512 10 1 0 -1.161987 1.381482 4.160885 11 1 0 0.298394 1.872787 3.286014 12 1 0 -1.161148 2.883753 3.226761 13 6 0 -0.790954 1.820794 0.917151 14 1 0 -0.594434 1.124631 0.102694 15 1 0 -1.528613 2.537274 0.557614 16 1 0 0.130948 2.372710 1.098457 17 7 0 -1.262568 1.108536 2.152286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087419 0.000000 3 H 1.086603 1.777305 0.000000 4 H 1.076510 1.771934 1.769032 0.000000 5 C 2.374043 3.316135 2.624381 2.591258 0.000000 6 C 2.374312 2.583509 3.316965 2.630563 2.375532 7 H 3.316130 4.135134 3.598693 3.597916 1.086525 8 H 2.627266 3.605072 3.013990 2.380701 1.076707 9 H 2.588593 3.592740 2.365134 2.903822 1.087272 10 H 2.589217 2.895346 3.597864 2.382067 2.631513 11 H 3.317258 3.589186 4.137593 3.607547 2.586595 12 H 2.625684 2.360940 3.598489 3.019785 3.317793 13 C 2.358894 2.607157 2.572204 3.296214 2.358096 14 H 2.895287 3.349466 2.718811 3.802842 2.416225 15 H 2.420280 2.252376 2.547169 3.472803 3.264077 16 H 3.264124 3.389574 3.632942 4.107612 2.894860 17 N 1.432785 2.073320 2.077395 2.030445 1.433066 6 7 8 9 10 6 C 0.000000 7 H 2.622388 0.000000 8 H 2.595087 1.769526 0.000000 9 H 3.318479 1.776613 1.771448 0.000000 10 H 1.076657 3.015777 2.388091 3.610186 0.000000 11 H 1.087287 2.359380 2.903642 3.590748 1.771862 12 H 1.086441 3.595544 3.602749 4.138268 1.769013 13 C 2.357062 2.571802 3.295702 2.606535 3.294309 14 H 3.262012 2.545577 3.468571 2.247152 4.105728 15 H 2.894495 3.632629 4.107723 3.390514 3.801820 16 H 2.415920 2.717673 3.803890 3.347764 3.468815 17 N 1.432939 2.076383 2.030485 2.075721 2.029554 11 12 13 14 15 11 H 0.000000 12 H 1.776464 0.000000 13 C 2.607852 2.569285 0.000000 14 H 3.389750 3.629802 1.089313 0.000000 15 H 3.350173 2.716510 1.089381 1.753625 0.000000 16 H 2.250192 2.541722 1.089672 1.753689 1.753206 17 N 2.075096 2.077541 1.501762 2.155803 2.157557 16 17 16 H 0.000000 17 N 2.156520 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9525199 4.9489790 4.9287120 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 219.5431065573 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.09D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.008069 -0.017840 0.034491 Rot= 1.000000 0.000194 0.000286 -0.000544 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=43473329. 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) = -214.163631575 A.U. after 12 cycles NFock= 12 Conv=0.66D-09 -V/T= 2.0076 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 -0.039450623 -0.003774521 0.003799526 2 1 -0.001578171 0.000987326 0.000644459 3 1 -0.000884535 -0.001261954 -0.002029600 4 1 -0.009505907 -0.005023412 0.007374915 5 6 0.012987019 -0.037301655 0.004930348 6 6 0.010017685 0.016255637 0.035091697 7 1 0.002624818 -0.000140649 0.000069156 8 1 0.000050752 -0.010331148 0.007807966 9 1 -0.000717897 -0.001570534 -0.000688680 10 1 -0.001083730 -0.000687544 0.013008598 11 1 0.001562349 -0.000141459 0.001065496 12 1 -0.001042699 0.002441416 0.000019731 13 6 0.010512032 0.015482477 -0.027001451 14 1 -0.003119025 -0.003979298 0.001807804 15 1 -0.002789434 0.000475414 0.004839275 16 1 0.001414099 -0.002995548 0.004342497 17 7 0.021003268 0.031565454 -0.055081737 ------------------------------------------------------------------- Cartesian Forces: Max 0.055081737 RMS 0.014650357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051183730 RMS 0.010657933 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 ITU= 0 1 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 -0.75610. Iteration 1 RMS(Cart)= 0.04958272 RMS(Int)= 0.00341367 Iteration 2 RMS(Cart)= 0.00436096 RMS(Int)= 0.00044514 Iteration 3 RMS(Cart)= 0.00002146 RMS(Int)= 0.00044501 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05492 0.00151 0.00425 0.00000 0.00425 2.05918 R2 2.05338 0.00254 0.00635 0.00000 0.00635 2.05973 R3 2.03431 0.01146 0.02245 0.00000 0.02245 2.05676 R4 2.70757 0.05118 0.14000 0.00000 0.14000 2.84757 R5 2.05324 0.00261 0.00647 0.00000 0.00647 2.05970 R6 2.03468 0.01135 0.02210 0.00000 0.02210 2.05679 R7 2.05465 0.00158 0.00452 0.00000 0.00452 2.05917 R8 2.70810 0.05091 0.13954 0.00000 0.13954 2.84764 R9 2.03459 0.01140 0.02219 0.00000 0.02219 2.05678 R10 2.05467 0.00157 0.00449 0.00000 0.00449 2.05917 R11 2.05308 0.00265 0.00663 0.00000 0.00663 2.05970 R12 2.70786 0.05104 0.13974 0.00000 0.13974 2.84761 R13 2.05850 0.00063 0.00033 0.00000 0.00033 2.05883 R14 2.05863 0.00060 0.00024 0.00000 0.00024 2.05887 R15 2.05918 0.00040 -0.00028 0.00000 -0.00028 2.05890 R16 2.83792 0.01932 0.01834 0.00000 0.01834 2.85626 A1 1.91418 -0.00037 0.00453 0.00000 0.00469 1.91887 A2 1.91879 -0.00392 0.00489 0.00000 0.00485 1.92365 A3 1.91902 0.00020 -0.01891 0.00000 -0.01885 1.90017 A4 1.91520 -0.00333 0.00678 0.00000 0.00672 1.92192 A5 1.92569 -0.00151 -0.02496 0.00000 -0.02491 1.90078 A6 1.87057 0.00905 0.02750 0.00000 0.02746 1.89803 A7 1.91584 -0.00348 0.00616 0.00000 0.00610 1.92194 A8 1.91337 -0.00021 0.00530 0.00000 0.00547 1.91883 A9 1.92398 -0.00116 -0.02322 0.00000 -0.02316 1.90082 A10 1.91795 -0.00373 0.00563 0.00000 0.00558 1.92353 A11 1.87009 0.00913 0.02793 0.00000 0.02788 1.89798 A12 1.92224 -0.00046 -0.02198 0.00000 -0.02192 1.90031 A13 1.91866 -0.00389 0.00497 0.00000 0.00492 1.92358 A14 1.91519 -0.00341 0.00693 0.00000 0.00687 1.92206 A15 1.86901 0.00939 0.02898 0.00000 0.02893 1.89794 A16 1.91322 -0.00013 0.00538 0.00000 0.00556 1.91878 A17 1.92149 -0.00027 -0.02128 0.00000 -0.02122 1.90027 A18 1.92588 -0.00157 -0.02516 0.00000 -0.02510 1.90078 A19 1.87101 0.00519 0.04237 0.00000 0.04269 1.91369 A20 1.87074 0.00511 0.04306 0.00000 0.04335 1.91409 A21 1.94817 -0.00460 -0.04120 0.00000 -0.04091 1.90727 A22 1.86991 0.00532 0.04369 0.00000 0.04400 1.91391 A23 1.95059 -0.00509 -0.04349 0.00000 -0.04318 1.90741 A24 1.94880 -0.00479 -0.04169 0.00000 -0.04139 1.90741 A25 1.95246 -0.00189 -0.05811 0.00000 -0.05617 1.89629 A26 1.95292 -0.00203 -0.05841 0.00000 -0.05646 1.89646 A27 1.86702 0.00208 0.05830 0.00000 0.05759 1.92462 A28 1.95415 -0.00224 -0.05974 0.00000 -0.05780 1.89635 A29 1.86585 0.00230 0.05964 0.00000 0.05892 1.92478 A30 1.86478 0.00246 0.06061 0.00000 0.05990 1.92468 D1 -3.13526 -0.00248 -0.06301 0.00000 -0.06332 3.08460 D2 0.93905 0.00364 0.08475 0.00000 0.08517 1.02423 D3 -1.09758 0.00052 0.01036 0.00000 0.01041 -1.08718 D4 -1.02170 -0.00379 -0.08426 0.00000 -0.08469 -1.10638 D5 3.05261 0.00233 0.06350 0.00000 0.06381 3.11643 D6 1.01598 -0.00079 -0.01089 0.00000 -0.01095 1.00502 D7 1.06283 -0.00323 -0.07422 0.00000 -0.07458 0.98825 D8 -1.14605 0.00289 0.07354 0.00000 0.07392 -1.07213 D9 3.10050 -0.00023 -0.00085 0.00000 -0.00085 3.09965 D10 3.05874 0.00216 0.06371 0.00000 0.06403 3.12277 D11 -1.01624 -0.00385 -0.08328 0.00000 -0.08373 -1.09997 D12 1.02036 -0.00071 -0.00884 0.00000 -0.00890 1.01146 D13 -1.14040 0.00278 0.07425 0.00000 0.07463 -1.06577 D14 1.06780 -0.00323 -0.07274 0.00000 -0.07312 0.99468 D15 3.10440 -0.00009 0.00170 0.00000 0.00170 3.10611 D16 0.94520 0.00347 0.08486 0.00000 0.08530 1.03050 D17 -3.12978 -0.00254 -0.06213 0.00000 -0.06246 3.09095 D18 -1.09318 0.00060 0.01231 0.00000 0.01237 -1.08081 D19 1.06026 -0.00310 -0.07377 0.00000 -0.07416 0.98610 D20 -1.14769 0.00284 0.07306 0.00000 0.07346 -1.07424 D21 3.09825 -0.00021 -0.00078 0.00000 -0.00078 3.09746 D22 -3.13753 -0.00236 -0.06295 0.00000 -0.06327 3.08239 D23 0.93770 0.00358 0.08389 0.00000 0.08434 1.02205 D24 -1.09954 0.00053 0.01004 0.00000 0.01010 -1.08944 D25 -1.02343 -0.00373 -0.08476 0.00000 -0.08522 -1.10864 D26 3.05180 0.00221 0.06207 0.00000 0.06240 3.11420 D27 1.01456 -0.00084 -0.01177 0.00000 -0.01184 1.00272 D28 -1.60335 0.00129 -0.02749 0.00000 -0.02749 -1.63084 D29 0.49078 0.00138 -0.02735 0.00000 -0.02732 0.46346 D30 2.58572 0.00127 -0.02783 0.00000 -0.02784 2.55788 D31 0.49189 0.00124 -0.02861 0.00000 -0.02861 0.46327 D32 2.58602 0.00133 -0.02846 0.00000 -0.02844 2.55758 D33 -1.60223 0.00122 -0.02895 0.00000 -0.02896 -1.63119 D34 2.58616 0.00122 -0.02841 0.00000 -0.02842 2.55774 D35 -1.60289 0.00132 -0.02826 0.00000 -0.02825 -1.63114 D36 0.49205 0.00120 -0.02875 0.00000 -0.02877 0.46328 Item Value Threshold Converged? Maximum Force 0.051184 0.000450 NO RMS Force 0.010658 0.000300 NO Maximum Displacement 0.147380 0.001800 NO RMS Displacement 0.049491 0.001200 NO Predicted change in Energy=-2.604593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740686 1.075461 2.101533 2 1 0 -3.142558 2.087815 2.133448 3 1 0 -3.080853 0.568729 1.198470 4 1 0 -3.052832 0.518909 2.983243 5 6 0 -0.684408 -0.253087 2.120008 6 6 0 -0.773353 1.881468 3.315738 7 1 0 0.404010 -0.205600 2.087195 8 1 0 -1.010620 -0.732885 3.040878 9 1 0 -1.058643 -0.802194 1.256410 10 1 0 -1.165128 1.370892 4.193484 11 1 0 0.316109 1.883937 3.336602 12 1 0 -1.146721 2.904823 3.279325 13 6 0 -0.761805 1.865344 0.839161 14 1 0 -0.553064 1.133267 0.059755 15 1 0 -1.538649 2.549902 0.500160 16 1 0 0.144533 2.424487 1.069324 17 7 0 -1.235722 1.148853 2.082773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089670 0.000000 3 H 1.089961 1.784829 0.000000 4 H 1.088392 1.786525 1.785689 0.000000 5 C 2.448196 3.394482 2.695843 2.636396 0.000000 6 C 2.448334 2.655847 3.395683 2.676405 2.448266 7 H 3.395650 4.223747 3.678817 3.643840 1.089947 8 H 2.673128 3.650334 3.061786 2.396026 1.088404 9 H 2.658776 3.669339 2.443793 2.950263 1.089666 10 H 2.635511 2.944139 3.644664 2.398746 2.677257 11 H 3.394558 3.667632 4.223829 3.652113 2.654808 12 H 2.697125 2.442111 3.678065 3.068144 3.395606 13 C 2.476585 2.718945 2.681100 3.414496 2.476754 14 H 2.992973 3.452078 2.829327 3.895260 2.486739 15 H 2.486617 2.335311 2.605969 3.547306 3.348191 16 H 3.348106 3.471409 3.723390 4.185386 2.993406 17 N 1.506869 2.126086 2.126745 2.123573 1.506908 6 7 8 9 10 6 C 0.000000 7 H 2.692834 0.000000 8 H 2.639448 1.785699 0.000000 9 H 3.394740 1.784792 1.786459 0.000000 10 H 1.088400 3.063328 2.403800 3.655139 0.000000 11 H 1.089664 2.436167 2.948800 3.665029 1.786484 12 H 1.089947 3.674325 3.648054 4.223969 1.785768 13 C 2.476656 2.684310 3.414713 2.716241 3.414474 14 H 3.348097 2.611334 3.546685 2.331008 4.185546 15 H 2.993319 3.726311 4.184585 3.469707 3.894897 16 H 2.486717 2.832092 3.897487 3.448783 3.547626 17 N 1.506888 2.126802 2.123576 2.126221 2.123531 11 12 13 14 15 11 H 0.000000 12 H 1.784757 0.000000 13 C 2.720194 2.680126 0.000000 14 H 3.472275 3.722427 1.089487 0.000000 15 H 3.453844 2.829016 1.089509 1.781064 0.000000 16 H 2.337132 2.604259 1.089524 1.781325 1.781230 17 N 2.126174 2.126755 1.511466 2.135150 2.135267 16 17 16 H 0.000000 17 N 2.135281 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6746950 4.6004306 4.6001430 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3067815452 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.74D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.002124 -0.004576 0.008789 Rot= 1.000000 0.000047 0.000069 -0.000131 Ang= 0.02 deg. B after Tr= 0.005943 0.013267 -0.025701 Rot= 1.000000 -0.000147 -0.000217 0.000413 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=43473329. 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) = -214.177528679 A.U. after 9 cycles NFock= 9 Conv=0.76D-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 -0.001399389 0.000273909 -0.002692265 2 1 -0.000248053 0.000193588 0.000289931 3 1 -0.000191937 -0.000250461 -0.000276830 4 1 -0.000800310 -0.000543493 0.000662806 5 6 0.002495656 -0.000514166 -0.001621038 6 6 0.000652607 0.002919808 -0.000337972 7 1 0.000414668 -0.000055349 0.000029992 8 1 0.000048177 -0.000849197 0.000810718 9 1 -0.000281050 -0.000353146 -0.000001324 10 1 -0.000206061 -0.000087707 0.001158606 11 1 0.000274033 -0.000157110 0.000264237 12 1 -0.000201620 0.000366755 0.000099559 13 6 0.001148932 0.001693806 -0.002928717 14 1 -0.001453761 0.000147441 -0.000501124 15 1 0.000643060 0.001138846 0.000898282 16 1 0.000847578 -0.001267871 -0.000422984 17 7 -0.001742529 -0.002655651 0.004568122 ------------------------------------------------------------------- Cartesian Forces: Max 0.004568122 RMS 0.001282162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003614420 RMS 0.000838291 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 9 11 ITU= 0 0 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00230 0.00232 0.00234 0.04632 Eigenvalues --- 0.04632 0.05706 0.05828 0.05829 0.05834 Eigenvalues --- 0.05834 0.05835 0.05838 0.05839 0.06130 Eigenvalues --- 0.11779 0.14392 0.14395 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16630 0.17524 0.28081 Eigenvalues --- 0.30473 0.30946 0.30949 0.31852 0.31861 Eigenvalues --- 0.31904 0.31906 0.31920 0.31926 0.31926 Eigenvalues --- 0.31927 0.31927 0.32071 0.32947 0.34768 RFO step: Lambda=-2.89402847D-03 EMin= 3.69317156D-05 Quartic linear search produced a step of -0.00435. Iteration 1 RMS(Cart)= 0.07265689 RMS(Int)= 0.03853087 Iteration 2 RMS(Cart)= 0.04197716 RMS(Int)= 0.00211127 Iteration 3 RMS(Cart)= 0.00217035 RMS(Int)= 0.00000549 Iteration 4 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000457 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00028 0.00001 0.00060 0.00060 2.05978 R2 2.05973 0.00041 0.00001 0.00101 0.00102 2.06075 R3 2.05676 0.00104 0.00003 -0.00049 -0.00046 2.05630 R4 2.84757 0.00263 0.00020 -0.00312 -0.00292 2.84465 R5 2.05970 0.00041 0.00001 0.00100 0.00101 2.06071 R6 2.05679 0.00105 0.00003 -0.00042 -0.00039 2.05639 R7 2.05917 0.00028 0.00001 0.00055 0.00056 2.05973 R8 2.84764 0.00261 0.00020 -0.00304 -0.00284 2.84480 R9 2.05678 0.00105 0.00003 -0.00042 -0.00039 2.05639 R10 2.05917 0.00028 0.00001 0.00057 0.00057 2.05974 R11 2.05970 0.00041 0.00001 0.00098 0.00099 2.06069 R12 2.84761 0.00261 0.00020 -0.00314 -0.00295 2.84466 R13 2.05883 -0.00002 0.00000 0.00103 0.00103 2.05986 R14 2.05887 -0.00002 0.00000 0.00108 0.00108 2.05995 R15 2.05890 -0.00004 0.00000 0.00110 0.00110 2.06000 R16 2.85626 0.00361 0.00003 -0.00386 -0.00384 2.85242 A1 1.91887 -0.00002 0.00001 -0.00208 -0.00208 1.91679 A2 1.92365 -0.00041 0.00001 0.00245 0.00246 1.92611 A3 1.90017 0.00012 -0.00003 -0.00050 -0.00052 1.89965 A4 1.92192 -0.00036 0.00001 0.00142 0.00143 1.92335 A5 1.90078 -0.00003 -0.00004 -0.00056 -0.00060 1.90018 A6 1.89803 0.00071 0.00004 -0.00078 -0.00074 1.89729 A7 1.92194 -0.00035 0.00001 0.00149 0.00150 1.92344 A8 1.91883 -0.00001 0.00001 -0.00207 -0.00207 1.91677 A9 1.90082 -0.00002 -0.00003 -0.00059 -0.00062 1.90020 A10 1.92353 -0.00040 0.00001 0.00236 0.00237 1.92590 A11 1.89798 0.00070 0.00004 -0.00091 -0.00087 1.89711 A12 1.90031 0.00010 -0.00003 -0.00032 -0.00035 1.89996 A13 1.92358 -0.00040 0.00001 0.00245 0.00246 1.92604 A14 1.92206 -0.00036 0.00001 0.00148 0.00149 1.92355 A15 1.89794 0.00072 0.00004 -0.00086 -0.00082 1.89712 A16 1.91878 0.00000 0.00001 -0.00209 -0.00209 1.91670 A17 1.90027 0.00010 -0.00003 -0.00043 -0.00046 1.89981 A18 1.90078 -0.00004 -0.00004 -0.00059 -0.00063 1.90016 A19 1.91369 -0.00001 0.00006 0.00555 0.00559 1.91928 A20 1.91409 -0.00004 0.00006 0.00554 0.00559 1.91967 A21 1.90727 0.00005 -0.00006 -0.00553 -0.00560 1.90166 A22 1.91391 -0.00002 0.00006 0.00548 0.00553 1.91943 A23 1.90741 0.00000 -0.00006 -0.00558 -0.00566 1.90175 A24 1.90741 0.00002 -0.00006 -0.00559 -0.00567 1.90174 A25 1.89629 0.00052 -0.00009 0.00191 0.00182 1.89810 A26 1.89646 0.00051 -0.00009 0.00193 0.00184 1.89830 A27 1.92462 -0.00049 0.00008 -0.00179 -0.00171 1.92291 A28 1.89635 0.00053 -0.00009 0.00198 0.00188 1.89824 A29 1.92478 -0.00051 0.00009 -0.00180 -0.00171 1.92306 A30 1.92468 -0.00052 0.00009 -0.00206 -0.00197 1.92271 D1 3.08460 0.00053 -0.00009 -0.02085 -0.02094 3.06366 D2 1.02423 -0.00068 0.00012 -0.02538 -0.02526 0.99897 D3 -1.08718 -0.00007 0.00001 -0.02297 -0.02295 -1.11013 D4 -1.10638 0.00056 -0.00012 -0.02400 -0.02411 -1.13049 D5 3.11643 -0.00065 0.00009 -0.02852 -0.02843 3.08799 D6 1.00502 -0.00004 -0.00002 -0.02611 -0.02612 0.97890 D7 0.98825 0.00053 -0.00010 -0.02307 -0.02317 0.96508 D8 -1.07213 -0.00068 0.00010 -0.02759 -0.02749 -1.09962 D9 3.09965 -0.00007 0.00000 -0.02518 -0.02518 3.07447 D10 3.12277 -0.00067 0.00009 -0.03037 -0.03028 3.09249 D11 -1.09997 0.00054 -0.00011 -0.02587 -0.02598 -1.12595 D12 1.01146 -0.00008 -0.00001 -0.02826 -0.02827 0.98319 D13 -1.06577 -0.00070 0.00010 -0.02944 -0.02934 -1.09511 D14 0.99468 0.00051 -0.00010 -0.02495 -0.02505 0.96963 D15 3.10611 -0.00010 0.00000 -0.02733 -0.02733 3.07878 D16 1.03050 -0.00070 0.00012 -0.02732 -0.02720 1.00330 D17 3.09095 0.00050 -0.00009 -0.02282 -0.02291 3.06804 D18 -1.08081 -0.00011 0.00002 -0.02521 -0.02519 -1.10600 D19 0.98610 0.00054 -0.00010 -0.02198 -0.02208 0.96402 D20 -1.07424 -0.00067 0.00010 -0.02646 -0.02636 -1.10060 D21 3.09746 -0.00006 0.00000 -0.02423 -0.02423 3.07323 D22 3.08239 0.00054 -0.00009 -0.01978 -0.01987 3.06252 D23 1.02205 -0.00067 0.00012 -0.02426 -0.02414 0.99790 D24 -1.08944 -0.00006 0.00001 -0.02203 -0.02202 -1.11145 D25 -1.10864 0.00057 -0.00012 -0.02291 -0.02303 -1.13167 D26 3.11420 -0.00063 0.00009 -0.02739 -0.02731 3.08689 D27 1.00272 -0.00003 -0.00002 -0.02516 -0.02518 0.97754 D28 -1.63084 0.00101 -0.00004 0.31245 0.31241 -1.31844 D29 0.46346 0.00101 -0.00004 0.31252 0.31248 0.77594 D30 2.55788 0.00101 -0.00004 0.31251 0.31247 2.87035 D31 0.46327 0.00102 -0.00004 0.31249 0.31245 0.77573 D32 2.55758 0.00103 -0.00004 0.31256 0.31252 2.87010 D33 -1.63119 0.00103 -0.00004 0.31255 0.31251 -1.31867 D34 2.55774 0.00101 -0.00004 0.31242 0.31238 2.87012 D35 -1.63114 0.00102 -0.00004 0.31249 0.31245 -1.31870 D36 0.46328 0.00102 -0.00004 0.31248 0.31244 0.77572 Item Value Threshold Converged? Maximum Force 0.003614 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.531880 0.001800 NO RMS Displacement 0.111935 0.001200 NO Predicted change in Energy=-2.743641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737996 1.044067 2.082535 2 1 0 -3.160389 2.048015 2.124365 3 1 0 -3.056194 0.546873 1.165616 4 1 0 -3.048741 0.466170 2.950601 5 6 0 -0.655134 -0.239680 2.137370 6 6 0 -0.804306 1.901302 3.313742 7 1 0 0.431933 -0.169003 2.088005 8 1 0 -0.959228 -0.709629 3.070561 9 1 0 -1.027431 -0.810452 1.286706 10 1 0 -1.216215 1.404437 4.189882 11 1 0 0.284725 1.907612 3.358455 12 1 0 -1.177657 2.923895 3.250217 13 6 0 -0.762669 1.863659 0.842366 14 1 0 -0.834523 1.184288 -0.007022 15 1 0 -1.392981 2.737096 0.674775 16 1 0 0.272681 2.173458 0.985212 17 7 0 -1.236266 1.148011 2.084118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089989 0.000000 3 H 1.090501 1.784232 0.000000 4 H 1.088148 1.788118 1.786824 0.000000 5 C 2.447310 3.392642 2.707039 2.624676 0.000000 6 C 2.447423 2.643345 3.394101 2.688673 2.447429 7 H 3.394115 4.221525 3.678357 3.641786 1.090480 8 H 2.686199 3.653081 3.099174 2.400616 1.088196 9 H 2.645490 3.663607 2.443946 2.912731 1.089961 10 H 2.624233 2.908672 3.642407 2.402980 2.689004 11 H 3.392716 3.662172 4.221598 3.654599 2.642962 12 H 2.707746 2.442527 3.677594 3.103407 3.394063 13 C 2.472178 2.725173 2.664333 3.409363 2.472374 14 H 2.830039 3.270854 2.591756 3.763773 2.580365 15 H 2.580154 2.387441 2.793614 3.616355 3.397763 16 H 3.397619 3.619306 3.709411 4.220122 2.830467 17 N 1.505323 2.124589 2.125359 2.121500 1.505403 6 7 8 9 10 6 C 0.000000 7 H 2.704974 0.000000 8 H 2.626804 1.786902 0.000000 9 H 3.392974 1.784175 1.788003 0.000000 10 H 1.088193 3.099999 2.405868 3.656475 0.000000 11 H 1.089967 2.438861 2.912088 3.660843 1.788093 12 H 1.090468 3.675259 3.644514 4.221764 1.786955 13 C 2.472014 2.666535 3.409590 2.723676 3.409172 14 H 3.397425 2.797222 3.615797 2.385358 4.219972 15 H 2.830059 3.711192 4.219934 3.618450 3.763403 16 H 2.579927 2.593963 3.765431 3.268778 3.616368 17 N 1.505328 2.125425 2.121473 2.124866 2.121415 11 12 13 14 15 11 H 0.000000 12 H 1.784126 0.000000 13 C 2.725742 2.663468 0.000000 14 H 3.619717 3.708582 1.090031 0.000000 15 H 3.271831 2.591169 1.090078 1.785479 0.000000 16 H 2.388117 2.792289 1.090106 1.785745 1.785634 17 N 2.124698 2.125320 1.509435 2.129690 2.129788 16 17 16 H 0.000000 17 N 2.129802 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6771195 4.6148687 4.6146036 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.4685375972 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.88D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.040954 0.007726 0.020536 Rot= 0.999984 0.001752 0.002692 -0.004598 Ang= 0.64 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=43473329. 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) = -214.180174025 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.001646100 0.001065588 -0.003765773 2 1 -0.000400780 -0.000032165 0.000343619 3 1 -0.000227304 -0.000305245 0.000200159 4 1 -0.000981602 -0.000417405 0.000780069 5 6 0.003050298 -0.000512876 -0.002805908 6 6 0.001436074 0.003789982 -0.000901685 7 1 0.000081057 -0.000227921 0.000340157 8 1 -0.000031441 -0.001079633 0.000733044 9 1 -0.000160860 -0.000460402 0.000181331 10 1 -0.000014671 -0.000092038 0.001311062 11 1 0.000128150 -0.000104549 0.000488216 12 1 -0.000230507 0.000001071 0.000391439 13 6 0.000135754 0.000181283 -0.000304045 14 1 -0.000995239 0.000303670 -0.000168219 15 1 0.000653150 0.000575739 0.000655020 16 1 0.000302509 -0.000977261 -0.000382108 17 7 -0.001098490 -0.001707839 0.002903622 ------------------------------------------------------------------- Cartesian Forces: Max 0.003789982 RMS 0.001216345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003230172 RMS 0.000844138 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -2.65D-03 DEPred=-2.74D-03 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 9.47D-01 DXNew= 7.1352D-01 2.8401D+00 Trust test= 9.64D-01 RLast= 9.47D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00222 0.00230 0.00247 0.01089 Eigenvalues --- 0.04649 0.04651 0.05836 0.05836 0.05837 Eigenvalues --- 0.05840 0.05841 0.05879 0.05897 0.05898 Eigenvalues --- 0.11723 0.14393 0.14396 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16604 0.17227 0.21084 Eigenvalues --- 0.30090 0.30946 0.30949 0.31852 0.31861 Eigenvalues --- 0.31904 0.31905 0.31912 0.31926 0.31926 Eigenvalues --- 0.31927 0.31927 0.31979 0.32126 0.33801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-4.20293657D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.05698 -2.05698 Iteration 1 RMS(Cart)= 0.11281101 RMS(Int)= 0.18765354 Iteration 2 RMS(Cart)= 0.07344330 RMS(Int)= 0.12140547 Iteration 3 RMS(Cart)= 0.07337269 RMS(Int)= 0.05537165 Iteration 4 RMS(Cart)= 0.06095337 RMS(Int)= 0.00483904 Iteration 5 RMS(Cart)= 0.00453577 RMS(Int)= 0.00196616 Iteration 6 RMS(Cart)= 0.00001637 RMS(Int)= 0.00196612 Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.00196612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05978 0.00014 0.00124 0.00332 0.00457 2.06435 R2 2.06075 0.00004 0.00210 0.00380 0.00590 2.06665 R3 2.05630 0.00112 -0.00095 0.02392 0.02297 2.07927 R4 2.84465 0.00323 -0.00601 0.04740 0.04139 2.88604 R5 2.06071 0.00005 0.00207 0.00401 0.00608 2.06679 R6 2.05639 0.00110 -0.00081 0.02378 0.02298 2.07937 R7 2.05973 0.00015 0.00115 0.00335 0.00450 2.06423 R8 2.84480 0.00318 -0.00585 0.04690 0.04105 2.88585 R9 2.05639 0.00110 -0.00080 0.02386 0.02306 2.07944 R10 2.05974 0.00015 0.00118 0.00336 0.00453 2.06427 R11 2.06069 0.00006 0.00203 0.00400 0.00603 2.06672 R12 2.84466 0.00323 -0.00606 0.04704 0.04098 2.88564 R13 2.05986 0.00001 0.00212 -0.00476 -0.00264 2.05722 R14 2.05995 -0.00002 0.00222 -0.00496 -0.00275 2.05720 R15 2.06000 -0.00004 0.00226 -0.00527 -0.00301 2.05699 R16 2.85242 0.00023 -0.00789 0.12404 0.11614 2.96856 A1 1.91679 -0.00013 -0.00427 0.00514 0.00087 1.91767 A2 1.92611 -0.00068 0.00506 -0.02111 -0.01616 1.90994 A3 1.89965 0.00038 -0.00108 0.00420 0.00306 1.90271 A4 1.92335 -0.00054 0.00294 -0.01675 -0.01381 1.90955 A5 1.90018 0.00019 -0.00123 -0.00347 -0.00470 1.89548 A6 1.89729 0.00081 -0.00152 0.03274 0.03116 1.92845 A7 1.92344 -0.00055 0.00309 -0.01663 -0.01354 1.90990 A8 1.91677 -0.00011 -0.00425 0.00567 0.00141 1.91818 A9 1.90020 0.00019 -0.00128 -0.00327 -0.00456 1.89564 A10 1.92590 -0.00066 0.00486 -0.02039 -0.01562 1.91028 A11 1.89711 0.00083 -0.00178 0.03300 0.03117 1.92827 A12 1.89996 0.00032 -0.00073 0.00232 0.00155 1.90151 A13 1.92604 -0.00068 0.00506 -0.02072 -0.01578 1.91026 A14 1.92355 -0.00056 0.00306 -0.01746 -0.01439 1.90916 A15 1.89712 0.00084 -0.00169 0.03381 0.03207 1.92919 A16 1.91670 -0.00011 -0.00429 0.00597 0.00168 1.91838 A17 1.89981 0.00035 -0.00095 0.00299 0.00199 1.90180 A18 1.90016 0.00019 -0.00129 -0.00387 -0.00516 1.89500 A19 1.91928 0.00006 0.01150 0.01593 0.02700 1.94628 A20 1.91967 0.00003 0.01149 0.01347 0.02451 1.94418 A21 1.90166 -0.00003 -0.01152 -0.01382 -0.02575 1.87591 A22 1.91943 0.00005 0.01137 0.01435 0.02522 1.94466 A23 1.90175 -0.00007 -0.01163 -0.01551 -0.02756 1.87419 A24 1.90174 -0.00005 -0.01166 -0.01527 -0.02737 1.87438 A25 1.89810 0.00070 0.00373 0.07334 0.06808 1.96619 A26 1.89830 0.00067 0.00378 0.07215 0.06685 1.96515 A27 1.92291 -0.00067 -0.00351 -0.07042 -0.07050 1.85241 A28 1.89824 0.00068 0.00388 0.07272 0.06751 1.96575 A29 1.92306 -0.00068 -0.00353 -0.07132 -0.07140 1.85166 A30 1.92271 -0.00064 -0.00405 -0.07101 -0.07166 1.85106 D1 3.06366 0.00073 -0.04307 0.19637 0.15471 -3.06481 D2 0.99897 -0.00086 -0.05196 0.02643 -0.02687 0.97209 D3 -1.11013 -0.00008 -0.04721 0.11159 0.06440 -1.04573 D4 -1.13049 0.00091 -0.04960 0.20301 0.15479 -0.97570 D5 3.08799 -0.00068 -0.05849 0.03307 -0.02679 3.06120 D6 0.97890 0.00010 -0.05374 0.11823 0.06448 1.04338 D7 0.96508 0.00085 -0.04766 0.20005 0.15374 1.11882 D8 -1.09962 -0.00075 -0.05655 0.03011 -0.02784 -1.12747 D9 3.07447 0.00004 -0.05180 0.11527 0.06343 3.13790 D10 3.09249 -0.00070 -0.06228 -0.01226 -0.07596 3.01654 D11 -1.12595 0.00088 -0.05345 0.15731 0.10528 -1.02067 D12 0.98319 0.00010 -0.05815 0.07196 0.01381 0.99700 D13 -1.09511 -0.00077 -0.06035 -0.01480 -0.07659 -1.17170 D14 0.96963 0.00082 -0.05152 0.15477 0.10464 1.07427 D15 3.07878 0.00003 -0.05622 0.06942 0.01317 3.09195 D16 1.00330 -0.00088 -0.05595 -0.01856 -0.07589 0.92741 D17 3.06804 0.00071 -0.04712 0.15102 0.10534 -3.10980 D18 -1.10600 -0.00008 -0.05182 0.06566 0.01387 -1.09213 D19 0.96402 0.00085 -0.04543 0.21437 0.17028 1.13430 D20 -1.10060 -0.00076 -0.05423 0.04403 -0.01161 -1.11221 D21 3.07323 0.00005 -0.04985 0.12958 0.07971 -3.13025 D22 3.06252 0.00074 -0.04086 0.21109 0.17162 -3.04905 D23 0.99790 -0.00087 -0.04967 0.04074 -0.01028 0.98763 D24 -1.11145 -0.00006 -0.04529 0.12629 0.08104 -1.03041 D25 -1.13167 0.00092 -0.04737 0.21779 0.17179 -0.95989 D26 3.08689 -0.00069 -0.05617 0.04744 -0.01011 3.07678 D27 0.97754 0.00012 -0.05180 0.13299 0.08121 1.05875 D28 -1.31844 0.00069 0.64261 0.11619 0.75881 -0.55963 D29 0.77594 0.00070 0.64276 0.11698 0.75972 1.53566 D30 2.87035 0.00069 0.64274 0.11664 0.75942 -2.65342 D31 0.77573 0.00070 0.64271 0.11807 0.76075 1.53648 D32 2.87010 0.00071 0.64285 0.11886 0.76167 -2.65142 D33 -1.31867 0.00071 0.64283 0.11852 0.76136 -0.55731 D34 2.87012 0.00070 0.64255 0.11716 0.75972 -2.65335 D35 -1.31870 0.00071 0.64270 0.11795 0.76063 -0.55806 D36 0.77572 0.00070 0.64268 0.11761 0.76033 1.53604 Item Value Threshold Converged? Maximum Force 0.003230 0.000450 NO RMS Force 0.000844 0.000300 NO Maximum Displacement 1.224117 0.001800 NO RMS Displacement 0.282560 0.001200 NO Predicted change in Energy=-3.674148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780884 0.988314 2.018376 2 1 0 -3.210389 1.990146 1.946215 3 1 0 -3.005630 0.421188 1.110701 4 1 0 -3.207928 0.468817 2.889250 5 6 0 -0.566867 -0.252735 2.156528 6 6 0 -0.848885 1.979619 3.337812 7 1 0 0.514289 -0.089950 2.128679 8 1 0 -0.828409 -0.819869 3.062473 9 1 0 -0.881455 -0.813011 1.273161 10 1 0 -1.155227 1.515934 4.287559 11 1 0 0.236717 2.100367 3.325492 12 1 0 -1.333356 2.954932 3.237100 13 6 0 -0.765096 1.851663 0.867363 14 1 0 -1.428912 1.573295 0.050674 15 1 0 -0.809910 2.919976 1.071819 16 1 0 0.256009 1.525684 0.677771 17 7 0 -1.264460 1.105749 2.156533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092405 0.000000 3 H 1.093625 1.789313 0.000000 4 H 1.100303 1.789906 1.790650 0.000000 5 C 2.541881 3.473177 2.737789 2.834205 0.000000 6 C 2.540909 2.741050 3.469910 2.837043 2.541333 7 H 3.468859 4.270049 3.699644 3.839998 1.093697 8 H 2.858640 3.849162 3.176464 2.711609 1.100355 9 H 2.721755 3.706026 2.462064 3.109229 1.092342 10 H 2.840834 3.151264 3.835999 2.695423 2.831193 11 H 3.471474 3.714445 4.270569 3.836384 2.747602 12 H 2.729141 2.473954 3.706472 3.133016 3.470486 13 C 2.476611 2.676296 2.669357 3.459439 2.475829 14 H 2.458024 2.634484 2.221947 3.527362 2.917555 15 H 2.917537 2.718722 3.326656 3.880944 3.361809 16 H 3.362842 3.720294 3.470681 4.243402 2.454918 17 N 1.527226 2.147797 2.143376 2.172469 1.527126 6 7 8 9 10 6 C 0.000000 7 H 2.757420 0.000000 8 H 2.813070 1.790975 0.000000 9 H 3.473130 1.789645 1.790111 0.000000 10 H 1.100395 3.166530 2.657747 3.819101 0.000000 11 H 1.092367 2.511354 3.119528 3.734990 1.790152 12 H 1.093659 3.730107 3.812426 4.273016 1.790506 13 C 2.475179 2.645298 3.458265 2.697906 3.458707 14 H 3.362560 3.295530 3.893426 2.736538 4.246103 15 H 2.453673 3.453999 4.236683 3.739097 3.525842 16 H 2.915933 2.186804 3.516302 2.667921 3.875855 17 N 1.527014 2.143459 2.172296 2.146783 2.172891 11 12 13 14 15 11 H 0.000000 12 H 1.789755 0.000000 13 C 2.666061 2.675028 0.000000 14 H 3.711679 3.474387 1.088633 0.000000 15 H 2.616530 2.227927 1.088624 1.799848 0.000000 16 H 2.709439 3.334516 1.088514 1.798465 1.798751 17 N 2.146920 2.142861 1.570895 2.163397 2.162092 16 17 16 H 0.000000 17 N 2.162153 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5300622 4.5282957 4.3615774 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.1913583619 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.22D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.086686 0.006556 0.067437 Rot= 0.999923 0.003654 0.006639 -0.009828 Ang= 1.42 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=43473329. 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) = -214.173168385 A.U. after 13 cycles NFock= 13 Conv=0.78D-09 -V/T= 2.0112 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 0.003169127 -0.005904889 0.010927417 2 1 0.002361896 -0.000652595 0.000076316 3 1 0.001575760 0.000861721 0.002426591 4 1 0.005053687 0.002821451 -0.003263416 5 6 -0.006874898 0.000599196 0.010793102 6 6 -0.006189021 -0.009980392 0.004825196 7 1 -0.003003954 0.000448857 0.000937738 8 1 -0.000828228 0.005112436 -0.004243027 9 1 -0.000259739 0.002243834 0.000493424 10 1 0.000716167 -0.000078535 -0.006710717 11 1 -0.001385819 -0.001089878 -0.001501895 12 1 0.000466214 -0.002909954 -0.000360676 13 6 -0.006145543 -0.008892247 0.015339988 14 1 0.002783335 0.000612078 -0.001784803 15 1 -0.000649047 0.000134269 -0.003517724 16 1 0.000221537 0.003268429 -0.001391777 17 7 0.008988527 0.013406219 -0.023045736 ------------------------------------------------------------------- Cartesian Forces: Max 0.023045736 RMS 0.006021990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012773158 RMS 0.003739470 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 DE= 7.01D-03 DEPred=-3.67D-03 R=-1.91D+00 Trust test=-1.91D+00 RLast= 2.35D+00 DXMaxT set to 3.57D-01 ITU= -1 1 0 0 1 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 -0.78052. Iteration 1 RMS(Cart)= 0.09656179 RMS(Int)= 0.13080078 Iteration 2 RMS(Cart)= 0.07306809 RMS(Int)= 0.06464442 Iteration 3 RMS(Cart)= 0.07073993 RMS(Int)= 0.00595285 Iteration 4 RMS(Cart)= 0.00611625 RMS(Int)= 0.00033164 Iteration 5 RMS(Cart)= 0.00003006 RMS(Int)= 0.00033086 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06435 -0.00153 -0.00356 0.00000 -0.00356 2.06078 R2 2.06665 -0.00278 -0.00461 0.00000 -0.00461 2.06204 R3 2.07927 -0.00588 -0.01793 0.00000 -0.01793 2.06134 R4 2.88604 -0.01277 -0.03231 0.00000 -0.03231 2.85373 R5 2.06679 -0.00293 -0.00475 0.00000 -0.00475 2.06204 R6 2.07937 -0.00593 -0.01793 0.00000 -0.01793 2.06144 R7 2.06423 -0.00148 -0.00351 0.00000 -0.00351 2.06072 R8 2.88585 -0.01249 -0.03204 0.00000 -0.03204 2.85381 R9 2.07944 -0.00596 -0.01800 0.00000 -0.01800 2.06145 R10 2.06427 -0.00148 -0.00354 0.00000 -0.00354 2.06073 R11 2.06672 -0.00277 -0.00471 0.00000 -0.00471 2.06201 R12 2.88564 -0.01268 -0.03199 0.00000 -0.03199 2.85365 R13 2.05722 -0.00051 0.00206 0.00000 0.00206 2.05928 R14 2.05720 -0.00050 0.00214 0.00000 0.00214 2.05935 R15 2.05699 -0.00053 0.00235 0.00000 0.00235 2.05934 R16 2.96856 -0.01062 -0.09065 0.00000 -0.09065 2.87791 A1 1.91767 0.00157 -0.00068 0.00000 -0.00068 1.91698 A2 1.90994 0.00257 0.01262 0.00000 0.01264 1.92258 A3 1.90271 -0.00185 -0.00239 0.00000 -0.00238 1.90033 A4 1.90955 0.00206 0.01078 0.00000 0.01078 1.92032 A5 1.89548 -0.00028 0.00367 0.00000 0.00367 1.89915 A6 1.92845 -0.00409 -0.02432 0.00000 -0.02431 1.90414 A7 1.90990 0.00196 0.01057 0.00000 0.01057 1.92047 A8 1.91818 0.00143 -0.00110 0.00000 -0.00110 1.91708 A9 1.89564 -0.00013 0.00356 0.00000 0.00356 1.89920 A10 1.91028 0.00246 0.01219 0.00000 0.01221 1.92248 A11 1.92827 -0.00413 -0.02433 0.00000 -0.02432 1.90396 A12 1.90151 -0.00161 -0.00121 0.00000 -0.00120 1.90031 A13 1.91026 0.00253 0.01231 0.00000 0.01233 1.92259 A14 1.90916 0.00212 0.01123 0.00000 0.01123 1.92039 A15 1.92919 -0.00424 -0.02503 0.00000 -0.02502 1.90417 A16 1.91838 0.00147 -0.00131 0.00000 -0.00131 1.91706 A17 1.90180 -0.00166 -0.00155 0.00000 -0.00154 1.90026 A18 1.89500 -0.00024 0.00402 0.00000 0.00402 1.89902 A19 1.94628 -0.00314 -0.02108 0.00000 -0.02101 1.92528 A20 1.94418 -0.00302 -0.01913 0.00000 -0.01906 1.92512 A21 1.87591 0.00319 0.02010 0.00000 0.02017 1.89608 A22 1.94466 -0.00309 -0.01969 0.00000 -0.01961 1.92505 A23 1.87419 0.00337 0.02151 0.00000 0.02158 1.89577 A24 1.87438 0.00349 0.02136 0.00000 0.02143 1.89581 A25 1.96619 -0.00220 -0.05314 0.00000 -0.05165 1.91453 A26 1.96515 -0.00197 -0.05217 0.00000 -0.05067 1.91448 A27 1.85241 0.00224 0.05502 0.00000 0.05448 1.90689 A28 1.96575 -0.00234 -0.05269 0.00000 -0.05119 1.91455 A29 1.85166 0.00280 0.05573 0.00000 0.05519 1.90684 A30 1.85106 0.00248 0.05593 0.00000 0.05539 1.90645 D1 -3.06481 -0.00363 -0.12076 0.00000 -0.12103 3.09734 D2 0.97209 0.00323 0.02098 0.00000 0.02124 0.99333 D3 -1.04573 -0.00006 -0.05027 0.00000 -0.05027 -1.09600 D4 -0.97570 -0.00297 -0.12082 0.00000 -0.12109 -1.09679 D5 3.06120 0.00389 0.02091 0.00000 0.02118 3.08238 D6 1.04338 0.00059 -0.05033 0.00000 -0.05033 0.99305 D7 1.11882 -0.00309 -0.12000 0.00000 -0.12027 0.99855 D8 -1.12747 0.00377 0.02173 0.00000 0.02201 -1.10546 D9 3.13790 0.00047 -0.04951 0.00000 -0.04950 3.08840 D10 3.01654 0.00401 0.05928 0.00000 0.05956 3.07610 D11 -1.02067 -0.00266 -0.08217 0.00000 -0.08245 -1.10312 D12 0.99700 0.00078 -0.01078 0.00000 -0.01078 0.98622 D13 -1.17170 0.00383 0.05978 0.00000 0.06006 -1.11164 D14 1.07427 -0.00284 -0.08167 0.00000 -0.08195 0.99233 D15 3.09195 0.00061 -0.01028 0.00000 -0.01028 3.08167 D16 0.92741 0.00330 0.05924 0.00000 0.05951 0.98692 D17 -3.10980 -0.00337 -0.08222 0.00000 -0.08250 3.09088 D18 -1.09213 0.00008 -0.01083 0.00000 -0.01083 -1.10296 D19 1.13430 -0.00298 -0.13291 0.00000 -0.13318 1.00113 D20 -1.11221 0.00381 0.00906 0.00000 0.00934 -1.10287 D21 -3.13025 0.00017 -0.06221 0.00000 -0.06221 3.09073 D22 -3.04905 -0.00353 -0.13395 0.00000 -0.13423 3.09991 D23 0.98763 0.00326 0.00802 0.00000 0.00829 0.99591 D24 -1.03041 -0.00038 -0.06325 0.00000 -0.06326 -1.09367 D25 -0.95989 -0.00287 -0.13408 0.00000 -0.13435 -1.09424 D26 3.07678 0.00392 0.00789 0.00000 0.00816 3.08495 D27 1.05875 0.00028 -0.06338 0.00000 -0.06339 0.99536 D28 -0.55963 -0.00102 -0.59226 0.00000 -0.59226 -1.15189 D29 1.53566 -0.00104 -0.59298 0.00000 -0.59298 0.94269 D30 -2.65342 -0.00111 -0.59274 0.00000 -0.59274 3.03702 D31 1.53648 -0.00115 -0.59378 0.00000 -0.59378 0.94270 D32 -2.65142 -0.00117 -0.59450 0.00000 -0.59449 3.03728 D33 -0.55731 -0.00124 -0.59426 0.00000 -0.59426 -1.15157 D34 -2.65335 -0.00108 -0.59297 0.00000 -0.59297 3.03686 D35 -0.55806 -0.00110 -0.59369 0.00000 -0.59368 -1.15175 D36 1.53604 -0.00117 -0.59345 0.00000 -0.59345 0.94259 Item Value Threshold Converged? Maximum Force 0.012773 0.000450 NO RMS Force 0.003739 0.000300 NO Maximum Displacement 0.944615 0.001800 NO RMS Displacement 0.222133 0.001200 NO Predicted change in Energy=-4.809551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748641 1.033892 2.069001 2 1 0 -3.172670 2.038455 2.085896 3 1 0 -3.046839 0.521492 1.152916 4 1 0 -3.085261 0.469141 2.939417 5 6 0 -0.636859 -0.244206 2.140299 6 6 0 -0.811799 1.918397 3.319581 7 1 0 0.449647 -0.154036 2.094906 8 1 0 -0.932592 -0.736432 3.067791 9 1 0 -0.997277 -0.812279 1.282077 10 1 0 -1.200407 1.427448 4.212863 11 1 0 0.277775 1.949499 3.351793 12 1 0 -1.209243 2.932040 3.247368 13 6 0 -0.763143 1.860694 0.847946 14 1 0 -0.984311 1.238550 -0.018957 15 1 0 -1.287175 2.813281 0.773484 16 1 0 0.310871 2.025552 0.930912 17 7 0 -1.242470 1.138633 2.100214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090520 0.000000 3 H 1.091187 1.785346 0.000000 4 H 1.090816 1.788543 1.787680 0.000000 5 C 2.469461 3.412306 2.714631 2.672475 0.000000 6 C 2.469343 2.666478 3.411918 2.722774 2.469445 7 H 3.411875 4.234179 3.683626 3.687427 1.091186 8 H 2.725741 3.698928 3.117557 2.470601 1.090865 9 H 2.663621 3.674935 2.448741 2.957785 1.090484 10 H 2.673585 2.964311 3.686915 2.468337 2.721678 11 H 3.412197 3.676409 4.234067 3.697503 2.667698 12 H 2.713164 2.450012 3.684323 3.111294 3.412002 13 C 2.473212 2.714762 2.664908 3.420950 2.473201 14 H 2.741225 3.139931 2.478202 3.709172 2.642286 15 H 2.642059 2.424432 2.914221 3.663246 3.411644 16 H 3.411635 3.670042 3.685879 4.241488 2.740914 17 N 1.510131 2.129684 2.129315 2.132688 1.510171 6 7 8 9 10 6 C 0.000000 7 H 2.717729 0.000000 8 H 2.669476 1.787813 0.000000 9 H 3.412098 1.785375 1.788495 0.000000 10 H 1.090871 3.116009 2.462781 3.694205 0.000000 11 H 1.090494 2.456454 2.959708 3.679253 1.788576 12 H 1.091169 3.688353 3.683269 4.234056 1.787751 13 C 2.472787 2.661749 3.420744 2.718101 3.420755 14 H 3.411420 2.909286 3.664866 2.428736 4.241542 15 H 2.740330 3.683432 4.241466 3.672518 3.709096 16 H 2.641517 2.474823 3.706887 3.144496 3.662362 17 N 1.510088 2.129386 2.132628 2.129678 2.132714 11 12 13 14 15 11 H 0.000000 12 H 1.785361 0.000000 13 C 2.713051 2.665336 0.000000 14 H 3.668823 3.686107 1.089724 0.000000 15 H 3.137334 2.477959 1.089759 1.788705 0.000000 16 H 2.422302 2.915208 1.089756 1.788608 1.788589 17 N 2.129578 2.129172 1.522925 2.137174 2.136973 16 17 16 H 0.000000 17 N 2.136998 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6007045 4.5951982 4.5949332 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.6834022933 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.04D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.012594 -0.000678 0.011879 Rot= 0.999998 0.000579 0.001055 -0.001383 Ang= 0.21 deg. B after Tr= -0.069826 -0.004509 -0.052181 Rot= 0.999951 -0.002855 -0.005256 0.007871 Ang= -1.13 deg. Keep R1 ints in memory in canonical form, NReq=43473329. 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) = -214.181018113 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.000204127 -0.000371768 -0.000689630 2 1 0.000149408 -0.000216917 0.000255106 3 1 0.000212406 -0.000005148 0.000646395 4 1 0.000414155 0.000343267 -0.000130735 5 6 0.000635087 0.000476926 -0.000000838 6 6 -0.000441342 0.000530763 -0.000369365 7 1 -0.000580459 -0.000003104 0.000387404 8 1 -0.000208612 0.000357511 -0.000401429 9 1 -0.000116584 0.000101246 0.000274689 10 1 0.000179566 -0.000112229 -0.000540866 11 1 -0.000229656 -0.000265136 0.000093902 12 1 -0.000050068 -0.000634413 0.000172813 13 6 -0.001875853 -0.002786009 0.004864376 14 1 -0.000316784 0.000199361 -0.000216652 15 1 0.000294586 0.000273883 0.000044877 16 1 0.000155300 -0.000256437 -0.000299645 17 7 0.001574723 0.002368203 -0.004090403 ------------------------------------------------------------------- Cartesian Forces: Max 0.004864376 RMS 0.001128237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005378876 RMS 0.000666134 Search for a local minimum. Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 14 ITU= 0 -1 1 0 0 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00075 0.00230 0.00232 0.00247 0.04141 Eigenvalues --- 0.04814 0.04818 0.05795 0.05796 0.05798 Eigenvalues --- 0.05836 0.05836 0.05871 0.05958 0.05960 Eigenvalues --- 0.11887 0.14398 0.14401 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16634 0.17651 0.25027 Eigenvalues --- 0.30132 0.30946 0.30949 0.31852 0.31861 Eigenvalues --- 0.31904 0.31906 0.31926 0.31926 0.31927 Eigenvalues --- 0.31927 0.31932 0.32088 0.32147 0.33852 RFO step: Lambda=-1.08034829D-03 EMin= 7.48447209D-04 Quartic linear search produced a step of 0.08549. Iteration 1 RMS(Cart)= 0.07511577 RMS(Int)= 0.01034138 Iteration 2 RMS(Cart)= 0.01108456 RMS(Int)= 0.00019445 Iteration 3 RMS(Cart)= 0.00016134 RMS(Int)= 0.00011395 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06078 -0.00025 0.00009 -0.00110 -0.00101 2.05977 R2 2.06204 -0.00060 0.00011 -0.00283 -0.00272 2.05932 R3 2.06134 -0.00041 0.00043 -0.00664 -0.00621 2.05514 R4 2.85373 -0.00096 0.00078 -0.01337 -0.01259 2.84114 R5 2.06204 -0.00059 0.00011 -0.00285 -0.00274 2.05930 R6 2.06144 -0.00045 0.00043 -0.00674 -0.00631 2.05513 R7 2.06072 -0.00023 0.00008 -0.00099 -0.00091 2.05981 R8 2.85381 -0.00096 0.00077 -0.01336 -0.01259 2.84121 R9 2.06145 -0.00046 0.00043 -0.00681 -0.00638 2.05507 R10 2.06073 -0.00023 0.00009 -0.00104 -0.00096 2.05978 R11 2.06201 -0.00058 0.00011 -0.00279 -0.00268 2.05933 R12 2.85365 -0.00092 0.00077 -0.01309 -0.01232 2.84133 R13 2.05928 0.00012 -0.00005 0.00309 0.00304 2.06232 R14 2.05935 0.00009 -0.00005 0.00298 0.00293 2.06227 R15 2.05934 0.00009 -0.00006 0.00301 0.00295 2.06229 R16 2.87791 -0.00538 0.00218 -0.07603 -0.07385 2.80406 A1 1.91698 0.00021 0.00002 0.00038 0.00039 1.91737 A2 1.92258 0.00007 -0.00030 0.00225 0.00194 1.92452 A3 1.90033 0.00001 0.00006 0.00109 0.00114 1.90147 A4 1.92032 0.00015 -0.00026 0.00324 0.00298 1.92331 A5 1.89915 0.00010 -0.00009 0.00378 0.00369 1.90284 A6 1.90414 -0.00055 0.00059 -0.01083 -0.01024 1.89390 A7 1.92047 0.00013 -0.00025 0.00304 0.00280 1.92327 A8 1.91708 0.00020 0.00003 0.00018 0.00020 1.91728 A9 1.89920 0.00010 -0.00009 0.00360 0.00352 1.90271 A10 1.92248 0.00006 -0.00029 0.00219 0.00189 1.92437 A11 1.90396 -0.00051 0.00059 -0.01043 -0.00984 1.89411 A12 1.90031 0.00001 0.00003 0.00134 0.00136 1.90167 A13 1.92259 0.00006 -0.00029 0.00206 0.00176 1.92435 A14 1.92039 0.00013 -0.00027 0.00329 0.00303 1.92342 A15 1.90417 -0.00055 0.00060 -0.01098 -0.01038 1.89379 A16 1.91706 0.00020 0.00003 0.00013 0.00015 1.91722 A17 1.90026 0.00002 0.00004 0.00134 0.00137 1.90163 A18 1.89902 0.00013 -0.00010 0.00408 0.00399 1.90301 A19 1.92528 -0.00017 0.00051 -0.00657 -0.00608 1.91920 A20 1.92512 -0.00015 0.00047 -0.00582 -0.00537 1.91975 A21 1.89608 0.00014 -0.00048 0.00585 0.00536 1.90143 A22 1.92505 -0.00016 0.00048 -0.00586 -0.00540 1.91964 A23 1.89577 0.00018 -0.00051 0.00654 0.00601 1.90178 A24 1.89581 0.00017 -0.00051 0.00646 0.00593 1.90174 A25 1.91453 -0.00011 0.00140 -0.01799 -0.01709 1.89744 A26 1.91448 -0.00013 0.00138 -0.01768 -0.01681 1.89766 A27 1.90689 0.00011 -0.00137 0.01771 0.01653 1.92342 A28 1.91455 -0.00014 0.00140 -0.01797 -0.01708 1.89747 A29 1.90684 0.00012 -0.00139 0.01781 0.01661 1.92345 A30 1.90645 0.00016 -0.00139 0.01858 0.01737 1.92382 D1 3.09734 -0.00028 0.00288 -0.01500 -0.01203 3.08532 D2 0.99333 0.00004 -0.00048 0.02952 0.02894 1.02227 D3 -1.09600 -0.00014 0.00121 0.00669 0.00790 -1.08809 D4 -1.09679 0.00004 0.00288 -0.01168 -0.00870 -1.10549 D5 3.08238 0.00036 -0.00048 0.03284 0.03227 3.11465 D6 0.99305 0.00018 0.00121 0.01002 0.01123 1.00429 D7 0.99855 -0.00005 0.00286 -0.01192 -0.00897 0.98958 D8 -1.10546 0.00027 -0.00050 0.03260 0.03200 -1.07346 D9 3.08840 0.00009 0.00119 0.00977 0.01096 3.09936 D10 3.07610 0.00037 -0.00140 0.04750 0.04600 3.12210 D11 -1.10312 0.00005 0.00195 0.00315 0.00520 -1.09792 D12 0.98622 0.00023 0.00026 0.02586 0.02612 1.01235 D13 -1.11164 0.00028 -0.00141 0.04715 0.04563 -1.06601 D14 0.99233 -0.00004 0.00194 0.00280 0.00483 0.99716 D15 3.08167 0.00014 0.00025 0.02551 0.02575 3.10742 D16 0.98692 0.00006 -0.00140 0.04438 0.04288 1.02979 D17 3.09088 -0.00026 0.00195 0.00002 0.00208 3.09296 D18 -1.10296 -0.00008 0.00026 0.02274 0.02300 -1.07996 D19 1.00113 -0.00006 0.00317 -0.01811 -0.01484 0.98628 D20 -1.10287 0.00025 -0.00019 0.02643 0.02613 -1.07674 D21 3.09073 0.00010 0.00150 0.00418 0.00567 3.09640 D22 3.09991 -0.00029 0.00320 -0.02137 -0.01807 3.08184 D23 0.99591 0.00001 -0.00017 0.02317 0.02290 1.01882 D24 -1.09367 -0.00014 0.00152 0.00093 0.00245 -1.09122 D25 -1.09424 0.00003 0.00320 -0.01802 -0.01472 -1.10896 D26 3.08495 0.00034 -0.00017 0.02651 0.02625 3.11120 D27 0.99536 0.00018 0.00152 0.00427 0.00580 1.00116 D28 -1.15189 0.00025 0.01424 0.20942 0.22366 -0.92823 D29 0.94269 0.00025 0.01425 0.20896 0.22321 1.16590 D30 3.03702 0.00025 0.01425 0.20904 0.22329 -3.02287 D31 0.94270 0.00024 0.01427 0.20873 0.22300 1.16570 D32 3.03728 0.00024 0.01429 0.20827 0.22255 -3.02335 D33 -1.15157 0.00023 0.01429 0.20835 0.22264 -0.92893 D34 3.03686 0.00026 0.01425 0.20924 0.22350 -3.02282 D35 -1.15175 0.00025 0.01427 0.20879 0.22305 -0.92869 D36 0.94259 0.00025 0.01427 0.20887 0.22314 1.16573 Item Value Threshold Converged? Maximum Force 0.005379 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.357362 0.001800 NO RMS Displacement 0.082985 0.001200 NO Predicted change in Energy=-7.739324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.731071 1.013918 2.059782 2 1 0 -3.177930 2.008080 2.064638 3 1 0 -3.027500 0.479242 1.157674 4 1 0 -3.037767 0.458725 2.943196 5 6 0 -0.624289 -0.220828 2.151655 6 6 0 -0.835318 1.922856 3.305855 7 1 0 0.461451 -0.127804 2.145321 8 1 0 -0.954930 -0.697119 3.071731 9 1 0 -0.951207 -0.800157 1.288168 10 1 0 -1.228802 1.408642 4.179583 11 1 0 0.252430 1.972348 3.355130 12 1 0 -1.249033 2.929076 3.243295 13 6 0 -0.768845 1.854460 0.857155 14 1 0 -1.171227 1.344825 -0.019979 15 1 0 -1.124346 2.885879 0.884509 16 1 0 0.322023 1.836445 0.831453 17 7 0 -1.234031 1.151531 2.078338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089983 0.000000 3 H 1.089747 1.783973 0.000000 4 H 1.087531 1.786620 1.785670 0.000000 5 C 2.443679 3.390676 2.693236 2.629297 0.000000 6 C 2.443920 2.652492 3.391809 2.669453 2.443786 7 H 3.391614 4.220617 3.676511 3.636640 1.089737 8 H 2.665778 3.643360 3.056630 2.385521 1.087527 9 H 2.655969 3.667069 2.442311 2.945782 1.090004 10 H 2.627960 2.937927 3.637449 2.388169 2.670786 11 H 3.390840 3.665245 4.220915 3.645016 2.650851 12 H 2.695361 2.440924 3.676201 3.064680 3.391737 13 C 2.450133 2.699131 2.661401 3.383438 2.450194 14 H 2.620690 2.968568 2.362594 3.612416 2.732473 15 H 2.732594 2.525955 3.080344 3.713550 3.392248 16 H 3.392156 3.714818 3.628735 4.200685 2.621223 17 N 1.503467 2.124290 2.125118 2.116938 1.503506 6 7 8 9 10 6 C 0.000000 7 H 2.689545 0.000000 8 H 2.633133 1.785634 0.000000 9 H 3.391060 1.783921 1.786541 0.000000 10 H 1.087495 3.058732 2.395114 3.649128 0.000000 11 H 1.089988 2.432686 2.943482 3.661674 1.786487 12 H 1.089750 3.670943 3.642146 4.221185 1.785711 13 C 2.450557 2.665027 3.383716 2.695556 3.383614 14 H 3.392363 3.085903 3.711468 2.522025 4.200441 15 H 2.621807 3.631348 4.201252 3.712113 3.612569 16 H 2.733052 2.367269 3.615024 2.963338 3.714572 17 N 1.503566 2.125051 2.117129 2.124487 2.116923 11 12 13 14 15 11 H 0.000000 12 H 1.783881 0.000000 13 C 2.701255 2.660648 0.000000 14 H 3.716443 3.628342 1.091331 0.000000 15 H 2.972208 2.362475 1.091309 1.787497 0.000000 16 H 2.528292 3.078806 1.091319 1.787854 1.787767 17 N 2.124501 2.125328 1.483844 2.108137 2.108369 16 17 16 H 0.000000 17 N 2.108348 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6888145 4.6718233 4.6713592 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 214.2701703290 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.85D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.026925 0.008536 0.005707 Rot= 0.999994 0.001190 0.001458 -0.003010 Ang= 0.41 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=43473329. 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) = -214.180404044 A.U. after 12 cycles NFock= 12 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 -0.003008610 0.001667202 -0.002149637 2 1 -0.000354145 0.000177551 0.000038686 3 1 -0.000148723 -0.000515175 0.000015062 4 1 -0.001508599 -0.000396984 0.001086519 5 6 0.001992637 -0.002391404 -0.002591044 6 6 0.002542533 0.003021128 0.000742538 7 1 0.000300975 -0.000066737 0.000402616 8 1 -0.000125605 -0.001654137 0.000904910 9 1 -0.000037623 -0.000356892 -0.000120591 10 1 0.000169944 -0.000152118 0.001918365 11 1 0.000283277 0.000114339 0.000214346 12 1 -0.000465410 0.000127146 0.000287196 13 6 0.003470747 0.005242048 -0.009108534 14 1 0.001289006 0.000488551 -0.000101586 15 1 0.000027812 -0.000599386 -0.001174692 16 1 -0.000604209 0.001119418 -0.000445914 17 7 -0.003824006 -0.005824550 0.010081761 ------------------------------------------------------------------- Cartesian Forces: Max 0.010081761 RMS 0.002579575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013186075 RMS 0.001855979 Search for a local minimum. Step number 15 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 15 14 DE= 6.14D-04 DEPred=-7.74D-04 R=-7.93D-01 Trust test=-7.93D-01 RLast= 6.86D-01 DXMaxT set to 1.78D-01 ITU= -1 0 -1 1 0 0 1 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 -0.67102. Iteration 1 RMS(Cart)= 0.05577629 RMS(Int)= 0.00349247 Iteration 2 RMS(Cart)= 0.00360063 RMS(Int)= 0.00002491 Iteration 3 RMS(Cart)= 0.00001101 RMS(Int)= 0.00002342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 0.00031 0.00068 0.00000 0.00068 2.06045 R2 2.05932 0.00028 0.00183 0.00000 0.00183 2.06115 R3 2.05514 0.00151 0.00417 0.00000 0.00417 2.05930 R4 2.84114 0.00493 0.00845 0.00000 0.00845 2.84959 R5 2.05930 0.00029 0.00184 0.00000 0.00184 2.06114 R6 2.05513 0.00153 0.00423 0.00000 0.00423 2.05936 R7 2.05981 0.00030 0.00061 0.00000 0.00061 2.06042 R8 2.84121 0.00487 0.00845 0.00000 0.00845 2.84967 R9 2.05507 0.00155 0.00428 0.00000 0.00428 2.05935 R10 2.05978 0.00030 0.00064 0.00000 0.00064 2.06042 R11 2.05933 0.00028 0.00180 0.00000 0.00180 2.06113 R12 2.84133 0.00485 0.00827 0.00000 0.00827 2.84960 R13 2.06232 -0.00062 -0.00204 0.00000 -0.00204 2.06028 R14 2.06227 -0.00061 -0.00196 0.00000 -0.00196 2.06031 R15 2.06229 -0.00061 -0.00198 0.00000 -0.00198 2.06031 R16 2.80406 0.01319 0.04956 0.00000 0.04956 2.85362 A1 1.91737 -0.00005 -0.00026 0.00000 -0.00026 1.91711 A2 1.92452 -0.00081 -0.00130 0.00000 -0.00130 1.92322 A3 1.90147 0.00010 -0.00076 0.00000 -0.00076 1.90070 A4 1.92331 -0.00065 -0.00200 0.00000 -0.00200 1.92130 A5 1.90284 -0.00011 -0.00248 0.00000 -0.00248 1.90036 A6 1.89390 0.00155 0.00687 0.00000 0.00687 1.90077 A7 1.92327 -0.00064 -0.00188 0.00000 -0.00188 1.92139 A8 1.91728 -0.00003 -0.00013 0.00000 -0.00013 1.91714 A9 1.90271 -0.00009 -0.00236 0.00000 -0.00236 1.90036 A10 1.92437 -0.00077 -0.00127 0.00000 -0.00126 1.92311 A11 1.89411 0.00151 0.00661 0.00000 0.00661 1.90072 A12 1.90167 0.00006 -0.00091 0.00000 -0.00091 1.90076 A13 1.92435 -0.00079 -0.00118 0.00000 -0.00118 1.92317 A14 1.92342 -0.00065 -0.00203 0.00000 -0.00203 1.92138 A15 1.89379 0.00155 0.00696 0.00000 0.00696 1.90076 A16 1.91722 -0.00002 -0.00010 0.00000 -0.00010 1.91712 A17 1.90163 0.00007 -0.00092 0.00000 -0.00092 1.90071 A18 1.90301 -0.00014 -0.00267 0.00000 -0.00267 1.90033 A19 1.91920 -0.00097 0.00408 0.00000 0.00408 1.92328 A20 1.91975 -0.00101 0.00360 0.00000 0.00361 1.92336 A21 1.90143 0.00104 -0.00359 0.00000 -0.00359 1.89784 A22 1.91964 -0.00098 0.00363 0.00000 0.00363 1.92327 A23 1.90178 0.00098 -0.00403 0.00000 -0.00403 1.89775 A24 1.90174 0.00100 -0.00398 0.00000 -0.00397 1.89776 A25 1.89744 0.00057 0.01147 0.00000 0.01157 1.90901 A26 1.89766 0.00054 0.01128 0.00000 0.01139 1.90905 A27 1.92342 -0.00053 -0.01109 0.00000 -0.01113 1.91229 A28 1.89747 0.00056 0.01146 0.00000 0.01157 1.90904 A29 1.92345 -0.00055 -0.01115 0.00000 -0.01119 1.91227 A30 1.92382 -0.00055 -0.01166 0.00000 -0.01170 1.91213 D1 3.08532 0.00083 0.00807 0.00000 0.00805 3.09337 D2 1.02227 -0.00047 -0.01942 0.00000 -0.01940 1.00287 D3 -1.08809 0.00019 -0.00530 0.00000 -0.00530 -1.09340 D4 -1.10549 0.00077 0.00584 0.00000 0.00582 -1.09967 D5 3.11465 -0.00053 -0.02165 0.00000 -0.02163 3.09302 D6 1.00429 0.00012 -0.00754 0.00000 -0.00754 0.99675 D7 0.98958 0.00083 0.00602 0.00000 0.00600 0.99558 D8 -1.07346 -0.00047 -0.02147 0.00000 -0.02145 -1.09491 D9 3.09936 0.00018 -0.00735 0.00000 -0.00735 3.09201 D10 3.12210 -0.00055 -0.03087 0.00000 -0.03085 3.09125 D11 -1.09792 0.00074 -0.00349 0.00000 -0.00351 -1.10143 D12 1.01235 0.00008 -0.01753 0.00000 -0.01753 0.99482 D13 -1.06601 -0.00049 -0.03062 0.00000 -0.03060 -1.09661 D14 0.99716 0.00080 -0.00324 0.00000 -0.00326 0.99390 D15 3.10742 0.00014 -0.01728 0.00000 -0.01728 3.09014 D16 1.02979 -0.00049 -0.02877 0.00000 -0.02875 1.00104 D17 3.09296 0.00080 -0.00139 0.00000 -0.00141 3.09155 D18 -1.07996 0.00014 -0.01543 0.00000 -0.01543 -1.09539 D19 0.98628 0.00084 0.00996 0.00000 0.00994 0.99622 D20 -1.07674 -0.00047 -0.01753 0.00000 -0.01751 -1.09425 D21 3.09640 0.00019 -0.00381 0.00000 -0.00381 3.09259 D22 3.08184 0.00085 0.01212 0.00000 0.01210 3.09395 D23 1.01882 -0.00046 -0.01537 0.00000 -0.01535 1.00347 D24 -1.09122 0.00020 -0.00164 0.00000 -0.00164 -1.09287 D25 -1.10896 0.00079 0.00988 0.00000 0.00986 -1.09910 D26 3.11120 -0.00052 -0.01762 0.00000 -0.01760 3.09360 D27 1.00116 0.00014 -0.00389 0.00000 -0.00389 0.99727 D28 -0.92823 -0.00050 -0.15008 0.00000 -0.15008 -1.07832 D29 1.16590 -0.00048 -0.14978 0.00000 -0.14978 1.01612 D30 -3.02287 -0.00048 -0.14984 0.00000 -0.14984 3.11048 D31 1.16570 -0.00047 -0.14964 0.00000 -0.14964 1.01606 D32 -3.02335 -0.00045 -0.14934 0.00000 -0.14934 3.11050 D33 -0.92893 -0.00046 -0.14939 0.00000 -0.14939 -1.07833 D34 -3.02282 -0.00049 -0.14998 0.00000 -0.14998 3.11039 D35 -0.92869 -0.00047 -0.14967 0.00000 -0.14967 -1.07837 D36 1.16573 -0.00047 -0.14973 0.00000 -0.14973 1.01600 Item Value Threshold Converged? Maximum Force 0.013186 0.000450 NO RMS Force 0.001856 0.000300 NO Maximum Displacement 0.239125 0.001800 NO RMS Displacement 0.055734 0.001200 NO Predicted change in Energy=-2.218805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742944 1.027230 2.065876 2 1 0 -3.174524 2.028439 2.078774 3 1 0 -3.040588 0.507484 1.154324 4 1 0 -3.069720 0.465467 2.940611 5 6 0 -0.632577 -0.236547 2.144062 6 6 0 -0.819593 1.919999 3.315110 7 1 0 0.453835 -0.145475 2.111513 8 1 0 -0.939804 -0.723487 3.069315 9 1 0 -0.982003 -0.808354 1.283976 10 1 0 -1.209929 1.421404 4.202026 11 1 0 0.269443 1.957196 3.352945 12 1 0 -1.222399 2.931240 3.246047 13 6 0 -0.765029 1.858644 0.850983 14 1 0 -1.047724 1.270019 -0.022089 15 1 0 -1.236289 2.841001 0.811290 16 1 0 0.319143 1.962984 0.899716 17 7 0 -1.239691 1.142875 2.093027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090343 0.000000 3 H 1.090713 1.784896 0.000000 4 H 1.089735 1.787912 1.787019 0.000000 5 C 2.461075 3.405278 2.707707 2.658379 0.000000 6 C 2.461077 2.661952 3.405439 2.705362 2.461101 7 H 3.405395 4.229890 3.681516 3.670980 1.090709 8 H 2.706143 3.680794 3.097704 2.442686 1.089767 9 H 2.661136 3.672363 2.446632 2.953916 1.090326 10 H 2.658692 2.955728 3.670838 2.442090 2.705060 11 H 3.405269 3.672805 4.229882 3.680391 2.662245 12 H 2.707418 2.447114 3.681808 3.096114 3.405456 13 C 2.465636 2.709607 2.663798 3.408679 2.465649 14 H 2.700429 3.084171 2.436578 3.676053 2.671011 15 H 2.670910 2.454288 2.969591 3.679489 3.407646 16 H 3.407629 3.687841 3.670299 4.229918 2.700390 17 N 1.507938 2.127911 2.127937 2.127507 1.507978 6 7 8 9 10 6 C 0.000000 7 H 2.708588 0.000000 8 H 2.657608 1.787096 0.000000 9 H 3.405259 1.784898 1.787854 0.000000 10 H 1.089761 3.097332 2.440606 3.679509 0.000000 11 H 1.090327 2.448751 2.954452 3.673557 1.787890 12 H 1.090702 3.682811 3.669894 4.229902 1.787080 13 C 2.465495 2.662905 3.408658 2.710616 3.408608 14 H 3.407553 2.968259 3.680013 2.455557 4.229938 15 H 2.700185 3.669624 4.229912 3.688616 3.676009 16 H 2.670711 2.435610 3.675491 3.085604 3.679215 17 N 1.507942 2.127962 2.127529 2.127972 2.127519 11 12 13 14 15 11 H 0.000000 12 H 1.784875 0.000000 13 C 2.709181 2.663828 0.000000 14 H 3.687546 3.670270 1.090253 0.000000 15 H 3.083561 2.436468 1.090269 1.788313 0.000000 16 H 2.453740 2.969703 1.090270 1.788365 1.788324 17 N 2.127909 2.127910 1.510068 2.127613 2.127556 16 17 16 H 0.000000 17 N 2.127566 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6290863 4.6200026 4.6199516 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1965039216 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.99D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.009010 0.002822 0.001940 Rot= 0.999999 0.000397 0.000489 -0.001007 Ang= 0.14 deg. B after Tr= -0.017788 -0.005565 -0.003645 Rot= 0.999997 -0.000785 -0.000957 0.001984 Ang= -0.27 deg. Keep R1 ints in memory in canonical form, NReq=43473329. 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) = -214.181196784 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 -0.000773800 0.000321652 -0.001210450 2 1 -0.000014930 -0.000086612 0.000182680 3 1 0.000082019 -0.000164397 0.000437599 4 1 -0.000203447 0.000098629 0.000264264 5 6 0.001071006 -0.000388583 -0.000889599 6 6 0.000535253 0.001344008 -0.000092743 7 1 -0.000291017 -0.000034597 0.000383680 8 1 -0.000180059 -0.000288253 0.000027478 9 1 -0.000089727 -0.000048310 0.000145758 10 1 0.000172164 -0.000126585 0.000253429 11 1 -0.000061539 -0.000140028 0.000131475 12 1 -0.000176427 -0.000379656 0.000214362 13 6 -0.000303194 -0.000435208 0.000773524 14 1 0.000150528 0.000309731 -0.000128648 15 1 0.000239891 -0.000023361 -0.000283371 16 1 -0.000115625 0.000120521 -0.000335739 17 7 -0.000041097 -0.000078952 0.000126299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001344008 RMS 0.000415770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000900867 RMS 0.000237934 Search for a local minimum. Step number 16 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 14 16 ITU= 0 -1 0 -1 1 0 0 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.00230 0.00233 0.00351 0.04758 Eigenvalues --- 0.04759 0.05050 0.05782 0.05814 0.05814 Eigenvalues --- 0.05819 0.05830 0.05830 0.05939 0.05939 Eigenvalues --- 0.11685 0.14398 0.14399 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16595 0.17543 0.29829 Eigenvalues --- 0.30628 0.30948 0.30949 0.31852 0.31861 Eigenvalues --- 0.31903 0.31904 0.31906 0.31926 0.31926 Eigenvalues --- 0.31927 0.31927 0.32067 0.32818 0.34086 RFO step: Lambda=-1.20799379D-04 EMin= 2.00323074D-03 Quartic linear search produced a step of 0.00305. Iteration 1 RMS(Cart)= 0.02563170 RMS(Int)= 0.00045127 Iteration 2 RMS(Cart)= 0.00046428 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06045 -0.00007 0.00000 -0.00021 -0.00021 2.06024 R2 2.06115 -0.00031 0.00000 -0.00101 -0.00102 2.06013 R3 2.05930 0.00022 -0.00001 0.00069 0.00068 2.05998 R4 2.84959 0.00090 -0.00001 0.00266 0.00265 2.85224 R5 2.06114 -0.00030 0.00000 -0.00100 -0.00100 2.06014 R6 2.05936 0.00020 -0.00001 0.00062 0.00062 2.05998 R7 2.06042 -0.00006 0.00000 -0.00017 -0.00017 2.06024 R8 2.84967 0.00089 -0.00001 0.00263 0.00262 2.85228 R9 2.05935 0.00020 -0.00001 0.00062 0.00061 2.05996 R10 2.06042 -0.00006 0.00000 -0.00017 -0.00017 2.06025 R11 2.06113 -0.00030 0.00000 -0.00098 -0.00098 2.06014 R12 2.84960 0.00090 -0.00001 0.00267 0.00266 2.85225 R13 2.06028 -0.00010 0.00000 -0.00023 -0.00023 2.06005 R14 2.06031 -0.00011 0.00000 -0.00028 -0.00027 2.06004 R15 2.06031 -0.00012 0.00000 -0.00029 -0.00029 2.06003 R16 2.85362 -0.00004 -0.00007 -0.00176 -0.00183 2.85178 A1 1.91711 0.00012 0.00000 0.00258 0.00258 1.91969 A2 1.92322 -0.00020 0.00000 -0.00246 -0.00246 1.92076 A3 1.90070 0.00005 0.00000 0.00030 0.00030 1.90101 A4 1.92130 -0.00011 0.00000 -0.00089 -0.00088 1.92042 A5 1.90036 0.00005 0.00000 0.00083 0.00083 1.90120 A6 1.90077 0.00010 -0.00001 -0.00034 -0.00035 1.90042 A7 1.92139 -0.00012 0.00000 -0.00096 -0.00096 1.92043 A8 1.91714 0.00012 0.00000 0.00255 0.00255 1.91969 A9 1.90036 0.00006 0.00000 0.00082 0.00082 1.90118 A10 1.92311 -0.00020 0.00000 -0.00238 -0.00238 1.92072 A11 1.90072 0.00012 -0.00001 -0.00022 -0.00023 1.90048 A12 1.90076 0.00003 0.00000 0.00023 0.00023 1.90099 A13 1.92317 -0.00020 0.00000 -0.00244 -0.00244 1.92073 A14 1.92138 -0.00012 0.00000 -0.00095 -0.00095 1.92043 A15 1.90076 0.00011 -0.00001 -0.00031 -0.00032 1.90043 A16 1.91712 0.00012 0.00000 0.00260 0.00260 1.91971 A17 1.90071 0.00004 0.00000 0.00026 0.00026 1.90097 A18 1.90033 0.00006 0.00000 0.00087 0.00088 1.90121 A19 1.92328 -0.00036 -0.00001 -0.00259 -0.00260 1.92068 A20 1.92336 -0.00037 -0.00001 -0.00266 -0.00267 1.92069 A21 1.89784 0.00037 0.00001 0.00261 0.00261 1.90045 A22 1.92327 -0.00036 -0.00001 -0.00252 -0.00253 1.92074 A23 1.89775 0.00038 0.00001 0.00271 0.00271 1.90046 A24 1.89776 0.00037 0.00001 0.00267 0.00268 1.90044 A25 1.90901 0.00010 -0.00002 0.00108 0.00106 1.91008 A26 1.90905 0.00009 -0.00002 0.00105 0.00103 1.91008 A27 1.91229 -0.00010 0.00002 -0.00109 -0.00108 1.91121 A28 1.90904 0.00009 -0.00002 0.00103 0.00102 1.91006 A29 1.91227 -0.00010 0.00002 -0.00112 -0.00110 1.91117 A30 1.91213 -0.00008 0.00002 -0.00094 -0.00093 1.91120 D1 3.09337 0.00008 -0.00001 0.03581 0.03580 3.12917 D2 1.00287 -0.00014 0.00003 0.03326 0.03328 1.03616 D3 -1.09340 -0.00004 0.00001 0.03444 0.03445 -1.05895 D4 -1.09967 0.00028 -0.00001 0.03960 0.03960 -1.06008 D5 3.09302 0.00006 0.00003 0.03705 0.03708 3.13010 D6 0.99675 0.00017 0.00001 0.03823 0.03824 1.03499 D7 0.99558 0.00024 -0.00001 0.03882 0.03881 1.03439 D8 -1.09491 0.00002 0.00003 0.03626 0.03629 -1.05862 D9 3.09201 0.00012 0.00001 0.03744 0.03746 3.12946 D10 3.09125 0.00007 0.00005 0.04041 0.04046 3.13171 D11 -1.10143 0.00028 0.00001 0.04298 0.04298 -1.05845 D12 0.99482 0.00018 0.00003 0.04177 0.04180 1.03662 D13 -1.09661 0.00002 0.00005 0.03960 0.03964 -1.05696 D14 0.99390 0.00024 0.00000 0.04216 0.04217 1.03606 D15 3.09014 0.00014 0.00003 0.04096 0.04098 3.13113 D16 1.00104 -0.00013 0.00004 0.03671 0.03675 1.03780 D17 3.09155 0.00009 0.00000 0.03928 0.03928 3.13082 D18 -1.09539 -0.00001 0.00002 0.03807 0.03809 -1.05730 D19 0.99622 0.00024 -0.00001 0.03792 0.03791 1.03413 D20 -1.09425 0.00001 0.00003 0.03534 0.03536 -1.05889 D21 3.09259 0.00013 0.00001 0.03665 0.03665 3.12925 D22 3.09395 0.00008 -0.00002 0.03493 0.03491 3.12886 D23 1.00347 -0.00015 0.00002 0.03234 0.03237 1.03583 D24 -1.09287 -0.00003 0.00000 0.03365 0.03366 -1.05921 D25 -1.09910 0.00028 -0.00001 0.03874 0.03873 -1.06037 D26 3.09360 0.00006 0.00003 0.03616 0.03618 3.12979 D27 0.99727 0.00017 0.00001 0.03747 0.03747 1.03474 D28 -1.07832 0.00002 0.00022 0.02123 0.02146 -1.05686 D29 1.01612 0.00002 0.00022 0.02120 0.02142 1.03754 D30 3.11048 0.00002 0.00022 0.02120 0.02142 3.13190 D31 1.01606 0.00002 0.00022 0.02123 0.02145 1.03752 D32 3.11050 0.00002 0.00022 0.02120 0.02142 3.13192 D33 -1.07833 0.00002 0.00022 0.02120 0.02142 -1.05691 D34 3.11039 0.00002 0.00022 0.02134 0.02156 3.13195 D35 -1.07837 0.00003 0.00022 0.02131 0.02153 -1.05683 D36 1.01600 0.00002 0.00022 0.02131 0.02153 1.03753 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.076026 0.001800 NO RMS Displacement 0.025632 0.001200 NO Predicted change in Energy=-6.299596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744594 1.028873 2.065837 2 1 0 -3.174539 2.030497 2.043351 3 1 0 -3.041195 0.475885 1.174370 4 1 0 -3.074871 0.500358 2.960207 5 6 0 -0.632366 -0.238132 2.142326 6 6 0 -0.817198 1.921021 3.315566 7 1 0 0.453917 -0.146511 2.151745 8 1 0 -0.972518 -0.741419 3.047479 9 1 0 -0.951705 -0.796209 1.261882 10 1 0 -1.175219 1.402681 4.205186 11 1 0 0.270890 1.986934 3.333865 12 1 0 -1.250337 2.920227 3.265841 13 6 0 -0.765835 1.857880 0.851865 14 1 0 -1.067529 1.282660 -0.023629 15 1 0 -1.217863 2.849403 0.821477 16 1 0 0.320376 1.943237 0.886786 17 7 0 -1.239807 1.142735 2.093353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090234 0.000000 3 H 1.090175 1.785981 0.000000 4 H 1.090096 1.786584 1.786322 0.000000 5 C 2.464277 3.408683 2.692437 2.679576 0.000000 6 C 2.464266 2.680965 3.408710 2.691032 2.464264 7 H 3.408721 4.232825 3.682179 3.677553 1.090180 8 H 2.690317 3.679767 3.044632 2.443259 1.090093 9 H 2.681738 3.679940 2.447826 3.012180 1.090234 10 H 2.679456 3.010808 3.677861 2.443939 2.691161 11 H 3.408654 3.679444 4.232800 3.680170 2.680775 12 H 2.692588 2.447173 3.681879 3.045998 3.408725 13 C 2.465049 2.692822 2.681638 3.408756 2.465029 14 H 2.691249 3.044857 2.445699 3.680311 2.682077 15 H 2.682101 2.447889 3.013745 3.679763 3.408859 16 H 3.408851 3.682348 3.679129 4.231865 2.691184 17 N 1.509339 2.129274 2.129370 2.128742 1.509363 6 7 8 9 10 6 C 0.000000 7 H 2.691635 0.000000 8 H 2.680407 1.786329 0.000000 9 H 3.408673 1.785983 1.786558 0.000000 10 H 1.090083 3.044783 2.445105 3.680777 0.000000 11 H 1.090236 2.445914 3.011975 3.678823 1.786557 12 H 1.090181 3.681110 3.678657 4.232840 1.786325 13 C 2.465045 2.682362 3.408781 2.691998 3.408748 14 H 3.408870 3.014892 3.679351 2.446967 4.231888 15 H 2.691265 3.679668 4.231935 3.681750 3.680260 16 H 2.682077 2.446426 3.680699 3.043592 3.679781 17 N 1.509348 2.129382 2.128810 2.129284 2.128751 11 12 13 14 15 11 H 0.000000 12 H 1.786000 0.000000 13 C 2.692912 2.681530 0.000000 14 H 3.682408 3.679084 1.090132 0.000000 15 H 3.045050 2.445605 1.090124 1.786474 0.000000 16 H 2.447969 3.013561 1.090119 1.786477 1.786500 17 N 2.129260 2.129393 1.509097 2.128585 2.128583 16 17 16 H 0.000000 17 N 2.128563 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6189866 4.6173722 4.6173406 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0993071015 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001868 -0.000345 -0.000911 Rot= 1.000000 -0.000045 -0.000151 0.000157 Ang= -0.03 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=43473329. 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) = -214.181269107 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 -0.000169664 0.000086693 -0.000129506 2 1 0.000073731 -0.000002729 0.000023235 3 1 0.000091136 -0.000070076 0.000007115 4 1 -0.000019119 0.000027152 0.000053152 5 6 0.000118987 -0.000128865 -0.000149025 6 6 0.000142796 0.000178224 0.000038901 7 1 -0.000004846 0.000094059 0.000057617 8 1 -0.000047200 -0.000033423 0.000011654 9 1 -0.000048069 0.000062307 0.000019197 10 1 0.000030734 -0.000047471 0.000039536 11 1 -0.000033517 -0.000051689 -0.000047140 12 1 -0.000097027 -0.000042746 -0.000048638 13 6 0.000014101 0.000023459 -0.000047192 14 1 -0.000016540 0.000006564 -0.000028127 15 1 0.000010297 0.000035940 0.000002455 16 1 0.000034254 -0.000007046 -0.000019534 17 7 -0.000080055 -0.000130352 0.000216303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216303 RMS 0.000077560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121125 RMS 0.000045018 Search for a local minimum. Step number 17 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 14 16 17 DE= -7.23D-05 DEPred=-6.30D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 3.0000D-01 6.2010D-01 Trust test= 1.15D+00 RLast= 2.07D-01 DXMaxT set to 3.00D-01 ITU= 1 0 -1 0 -1 1 0 0 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.00230 0.00234 0.00348 0.04769 Eigenvalues --- 0.04770 0.05055 0.05790 0.05818 0.05818 Eigenvalues --- 0.05820 0.05820 0.05821 0.05911 0.05911 Eigenvalues --- 0.12094 0.14399 0.14399 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16454 0.17485 0.30117 Eigenvalues --- 0.30936 0.30948 0.30996 0.31852 0.31861 Eigenvalues --- 0.31904 0.31906 0.31926 0.31926 0.31927 Eigenvalues --- 0.31927 0.31964 0.32057 0.32831 0.34343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-7.45791451D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25211 -0.25211 Iteration 1 RMS(Cart)= 0.00875060 RMS(Int)= 0.00005061 Iteration 2 RMS(Cart)= 0.00005216 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06024 -0.00003 -0.00005 -0.00009 -0.00014 2.06010 R2 2.06013 0.00000 -0.00026 0.00022 -0.00004 2.06009 R3 2.05998 0.00004 0.00017 0.00001 0.00018 2.06016 R4 2.85224 0.00002 0.00067 -0.00060 0.00007 2.85231 R5 2.06014 0.00000 -0.00025 0.00021 -0.00005 2.06010 R6 2.05998 0.00004 0.00016 0.00004 0.00019 2.06017 R7 2.06024 -0.00003 -0.00004 -0.00010 -0.00015 2.06010 R8 2.85228 0.00001 0.00066 -0.00063 0.00003 2.85232 R9 2.05996 0.00004 0.00015 0.00006 0.00021 2.06017 R10 2.06025 -0.00004 -0.00004 -0.00012 -0.00016 2.06009 R11 2.06014 0.00000 -0.00025 0.00020 -0.00005 2.06009 R12 2.85225 0.00002 0.00067 -0.00062 0.00005 2.85231 R13 2.06005 0.00002 -0.00006 0.00016 0.00010 2.06015 R14 2.06004 0.00003 -0.00007 0.00018 0.00011 2.06015 R15 2.06003 0.00003 -0.00007 0.00021 0.00013 2.06016 R16 2.85178 0.00012 -0.00046 0.00110 0.00063 2.85241 A1 1.91969 0.00011 0.00065 0.00046 0.00111 1.92080 A2 1.92076 0.00001 -0.00062 0.00050 -0.00012 1.92065 A3 1.90101 -0.00008 0.00008 -0.00070 -0.00062 1.90038 A4 1.92042 0.00004 -0.00022 0.00052 0.00030 1.92072 A5 1.90120 -0.00012 0.00021 -0.00104 -0.00083 1.90036 A6 1.90042 0.00003 -0.00009 0.00023 0.00014 1.90056 A7 1.92043 0.00004 -0.00024 0.00056 0.00031 1.92074 A8 1.91969 0.00011 0.00064 0.00047 0.00111 1.92080 A9 1.90118 -0.00012 0.00021 -0.00102 -0.00082 1.90036 A10 1.92072 0.00002 -0.00060 0.00051 -0.00009 1.92064 A11 1.90048 0.00003 -0.00006 0.00013 0.00007 1.90056 A12 1.90099 -0.00008 0.00006 -0.00069 -0.00063 1.90036 A13 1.92073 0.00001 -0.00061 0.00052 -0.00009 1.92064 A14 1.92043 0.00004 -0.00024 0.00055 0.00031 1.92075 A15 1.90043 0.00003 -0.00008 0.00020 0.00012 1.90055 A16 1.91971 0.00011 0.00065 0.00044 0.00109 1.92080 A17 1.90097 -0.00008 0.00007 -0.00066 -0.00060 1.90037 A18 1.90121 -0.00012 0.00022 -0.00109 -0.00087 1.90034 A19 1.92068 -0.00001 -0.00065 0.00086 0.00021 1.92089 A20 1.92069 -0.00001 -0.00067 0.00085 0.00017 1.92087 A21 1.90045 0.00002 0.00066 -0.00081 -0.00015 1.90030 A22 1.92074 -0.00001 -0.00064 0.00080 0.00016 1.92090 A23 1.90046 0.00001 0.00068 -0.00090 -0.00022 1.90024 A24 1.90044 0.00001 0.00067 -0.00085 -0.00018 1.90026 A25 1.91008 0.00002 0.00027 0.00038 0.00065 1.91073 A26 1.91008 0.00003 0.00026 0.00038 0.00064 1.91072 A27 1.91121 -0.00002 -0.00027 -0.00037 -0.00064 1.91058 A28 1.91006 0.00003 0.00026 0.00039 0.00065 1.91070 A29 1.91117 -0.00002 -0.00028 -0.00035 -0.00062 1.91054 A30 1.91120 -0.00003 -0.00023 -0.00044 -0.00067 1.91053 D1 3.12917 0.00004 0.00903 0.00401 0.01304 -3.14098 D2 1.03616 -0.00002 0.00839 0.00307 0.01146 1.04762 D3 -1.05895 0.00001 0.00868 0.00359 0.01228 -1.04667 D4 -1.06008 0.00006 0.00998 0.00353 0.01351 -1.04656 D5 3.13010 -0.00001 0.00935 0.00259 0.01193 -3.14115 D6 1.03499 0.00003 0.00964 0.00311 0.01275 1.04774 D7 1.03439 0.00006 0.00978 0.00368 0.01347 1.04786 D8 -1.05862 -0.00001 0.00915 0.00274 0.01189 -1.04673 D9 3.12946 0.00003 0.00944 0.00326 0.01271 -3.14102 D10 3.13171 -0.00001 0.01020 -0.00044 0.00976 3.14147 D11 -1.05845 0.00005 0.01084 0.00050 0.01134 -1.04711 D12 1.03662 0.00002 0.01054 -0.00001 0.01053 1.04715 D13 -1.05696 -0.00001 0.00999 -0.00029 0.00970 -1.04726 D14 1.03606 0.00005 0.01063 0.00065 0.01128 1.04734 D15 3.13113 0.00002 0.01033 0.00014 0.01047 -3.14159 D16 1.03780 -0.00002 0.00927 0.00000 0.00927 1.04707 D17 3.13082 0.00004 0.00990 0.00094 0.01084 -3.14152 D18 -1.05730 0.00001 0.00960 0.00043 0.01004 -1.04726 D19 1.03413 0.00006 0.00956 0.00431 0.01387 1.04800 D20 -1.05889 -0.00001 0.00892 0.00337 0.01229 -1.04661 D21 3.12925 0.00003 0.00924 0.00382 0.01306 -3.14087 D22 3.12886 0.00005 0.00880 0.00467 0.01347 -3.14085 D23 1.03583 -0.00002 0.00816 0.00374 0.01189 1.04773 D24 -1.05921 0.00001 0.00849 0.00419 0.01267 -1.04654 D25 -1.06037 0.00006 0.00976 0.00416 0.01393 -1.04645 D26 3.12979 0.00000 0.00912 0.00323 0.01235 -3.14105 D27 1.03474 0.00003 0.00945 0.00368 0.01313 1.04787 D28 -1.05686 0.00001 0.00541 0.00528 0.01069 -1.04617 D29 1.03754 0.00001 0.00540 0.00531 0.01071 1.04825 D30 3.13190 0.00001 0.00540 0.00531 0.01071 -3.14057 D31 1.03752 0.00001 0.00541 0.00531 0.01072 1.04824 D32 3.13192 0.00001 0.00540 0.00534 0.01074 -3.14053 D33 -1.05691 0.00001 0.00540 0.00534 0.01074 -1.04617 D34 3.13195 0.00001 0.00544 0.00524 0.01068 -3.14055 D35 -1.05683 0.00001 0.00543 0.00527 0.01070 -1.04613 D36 1.03753 0.00001 0.00543 0.00527 0.01070 1.04823 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.024715 0.001800 NO RMS Displacement 0.008751 0.001200 NO Predicted change in Energy=-4.672557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744921 1.029129 2.065516 2 1 0 -3.173490 2.030893 2.030272 3 1 0 -3.039591 0.465122 1.180360 4 1 0 -3.077174 0.512023 2.965919 5 6 0 -0.632346 -0.238479 2.142097 6 6 0 -0.817037 1.921115 3.315812 7 1 0 0.453648 -0.145471 2.162266 8 1 0 -0.980754 -0.746409 3.041621 9 1 0 -0.943735 -0.792032 1.256064 10 1 0 -1.163386 1.396292 4.206388 11 1 0 0.270373 1.997637 3.326402 12 1 0 -1.261352 2.915630 3.271552 13 6 0 -0.765769 1.857707 0.852403 14 1 0 -1.077023 1.288134 -0.023502 15 1 0 -1.209167 2.853348 0.827920 16 1 0 0.321394 1.933161 0.882381 17 7 0 -1.240064 1.142318 2.094035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090154 1.786594 0.000000 4 H 1.090191 1.786527 1.786570 0.000000 5 C 2.464887 3.408807 2.686042 2.686842 0.000000 6 C 2.464876 2.686548 3.408785 2.686296 2.464866 7 H 3.408795 4.232034 3.679630 3.680334 1.090156 8 H 2.686559 3.680261 3.028351 2.446295 1.090195 9 H 2.686282 3.679689 2.445154 3.029146 1.090156 10 H 2.686893 3.029640 3.680226 2.446074 2.686220 11 H 3.408788 3.679844 4.232016 3.680091 2.686577 12 H 2.685961 2.445365 3.679702 3.027863 3.408771 13 C 2.464797 2.685980 2.686469 3.408872 2.464773 14 H 2.685696 3.027351 2.445058 3.679619 2.686653 15 H 2.686626 2.445536 3.029569 3.679986 3.408692 16 H 3.408720 3.679867 3.679694 4.232143 2.685614 17 N 1.509377 2.128795 2.128777 2.128950 1.509381 6 7 8 9 10 6 C 0.000000 7 H 2.686277 0.000000 8 H 2.686571 1.786589 0.000000 9 H 3.408780 1.786595 1.786524 0.000000 10 H 1.090194 3.028245 2.445650 3.679867 0.000000 11 H 1.090150 2.445755 3.029226 3.680029 1.786521 12 H 1.090154 3.679957 3.679964 4.232001 1.786590 13 C 2.464758 2.686157 3.408858 2.686212 3.408844 14 H 3.408707 3.029151 3.680165 2.445843 4.232154 15 H 2.685597 3.679450 4.232127 3.680022 3.679559 16 H 2.686589 2.444649 3.679403 3.027684 3.679922 17 N 1.509376 2.128783 2.128955 2.128782 2.128948 11 12 13 14 15 11 H 0.000000 12 H 1.786589 0.000000 13 C 2.685859 2.686463 0.000000 14 H 3.679773 3.679688 1.090185 0.000000 15 H 3.027159 2.444982 1.090185 1.786695 0.000000 16 H 2.445404 3.029599 1.090191 1.786688 1.786709 17 N 2.128784 2.128764 1.509433 2.128804 2.128762 16 17 16 H 0.000000 17 N 2.128777 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178582 4.6178138 4.6175094 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0955068282 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000050 -0.000109 0.000231 Rot= 1.000000 -0.000021 0.000020 0.000028 Ang= 0.00 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=43473329. 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) = -214.181273494 A.U. after 10 cycles NFock= 10 Conv=0.13D-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 0.000005270 -0.000008731 0.000025945 2 1 -0.000018650 -0.000002299 -0.000004992 3 1 -0.000021613 0.000003775 0.000001262 4 1 0.000006011 0.000002099 -0.000016167 5 6 -0.000020159 -0.000002784 0.000021835 6 6 -0.000012162 -0.000022392 0.000014124 7 1 0.000005816 -0.000021068 0.000002203 8 1 0.000007293 0.000007535 -0.000017156 9 1 0.000017164 -0.000013522 -0.000005226 10 1 0.000001757 0.000014088 -0.000017529 11 1 0.000007141 0.000013660 0.000012100 12 1 0.000012737 0.000011299 0.000017480 13 6 -0.000015933 -0.000019096 0.000037563 14 1 0.000023505 0.000031913 -0.000007826 15 1 0.000022568 -0.000010767 -0.000033278 16 1 -0.000022803 0.000019901 -0.000031413 17 7 0.000002058 -0.000003611 0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037563 RMS 0.000016494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041462 RMS 0.000016710 Search for a local minimum. Step number 18 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 14 16 17 18 DE= -4.39D-06 DEPred=-4.67D-06 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 7.04D-02 DXNew= 5.0454D-01 2.1113D-01 Trust test= 9.39D-01 RLast= 7.04D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 -1 0 -1 1 0 0 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00230 0.00236 0.00348 0.04776 Eigenvalues --- 0.04776 0.05037 0.05779 0.05823 0.05823 Eigenvalues --- 0.05824 0.05824 0.05825 0.05913 0.05913 Eigenvalues --- 0.12075 0.14399 0.14399 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16717 0.17429 0.30276 Eigenvalues --- 0.30945 0.30949 0.31048 0.31852 0.31862 Eigenvalues --- 0.31904 0.31906 0.31926 0.31926 0.31927 Eigenvalues --- 0.31927 0.31963 0.32118 0.32926 0.34198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-5.30093662D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82210 0.22708 -0.04918 Iteration 1 RMS(Cart)= 0.00054622 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00001 0.00002 0.00000 0.00001 2.06011 R2 2.06009 0.00000 -0.00004 0.00005 0.00001 2.06010 R3 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R4 2.85231 0.00003 0.00012 -0.00005 0.00007 2.85238 R5 2.06010 0.00000 -0.00004 0.00005 0.00001 2.06011 R6 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R7 2.06010 0.00001 0.00002 0.00000 0.00001 2.06011 R8 2.85232 0.00003 0.00012 -0.00005 0.00007 2.85239 R9 2.06017 -0.00002 -0.00001 -0.00006 -0.00007 2.06010 R10 2.06009 0.00001 0.00002 0.00000 0.00002 2.06011 R11 2.06009 0.00000 -0.00004 0.00005 0.00002 2.06011 R12 2.85231 0.00003 0.00012 -0.00005 0.00008 2.85238 R13 2.06015 -0.00002 -0.00003 -0.00001 -0.00004 2.06011 R14 2.06015 -0.00002 -0.00003 -0.00001 -0.00004 2.06011 R15 2.06016 -0.00002 -0.00004 -0.00001 -0.00005 2.06011 R16 2.85241 0.00004 -0.00020 0.00019 -0.00001 2.85240 A1 1.92080 -0.00002 -0.00007 -0.00005 -0.00012 1.92068 A2 1.92065 -0.00001 -0.00010 0.00008 -0.00002 1.92062 A3 1.90038 0.00002 0.00013 0.00001 0.00014 1.90052 A4 1.92072 -0.00001 -0.00010 0.00002 -0.00008 1.92064 A5 1.90036 0.00003 0.00019 -0.00004 0.00015 1.90051 A6 1.90056 -0.00001 -0.00004 -0.00002 -0.00006 1.90050 A7 1.92074 -0.00001 -0.00010 0.00002 -0.00008 1.92066 A8 1.92080 -0.00002 -0.00007 -0.00005 -0.00012 1.92068 A9 1.90036 0.00003 0.00019 -0.00004 0.00014 1.90051 A10 1.92064 -0.00001 -0.00010 0.00007 -0.00003 1.92061 A11 1.90056 -0.00001 -0.00002 -0.00002 -0.00004 1.90052 A12 1.90036 0.00002 0.00012 0.00001 0.00014 1.90050 A13 1.92064 -0.00001 -0.00010 0.00008 -0.00002 1.92062 A14 1.92075 -0.00001 -0.00010 0.00002 -0.00008 1.92067 A15 1.90055 -0.00001 -0.00004 -0.00001 -0.00005 1.90051 A16 1.92080 -0.00002 -0.00007 -0.00006 -0.00013 1.92067 A17 1.90037 0.00002 0.00012 0.00000 0.00012 1.90049 A18 1.90034 0.00003 0.00020 -0.00004 0.00016 1.90050 A19 1.92089 -0.00004 -0.00016 -0.00006 -0.00022 1.92066 A20 1.92087 -0.00004 -0.00016 -0.00006 -0.00023 1.92064 A21 1.90030 0.00004 0.00016 0.00007 0.00022 1.90052 A22 1.92090 -0.00004 -0.00015 -0.00007 -0.00023 1.92068 A23 1.90024 0.00004 0.00017 0.00007 0.00024 1.90048 A24 1.90026 0.00004 0.00016 0.00007 0.00023 1.90049 A25 1.91073 -0.00001 -0.00006 -0.00002 -0.00008 1.91065 A26 1.91072 0.00000 -0.00006 -0.00001 -0.00007 1.91065 A27 1.91058 0.00000 0.00006 0.00000 0.00006 1.91064 A28 1.91070 0.00000 -0.00007 0.00001 -0.00006 1.91064 A29 1.91054 0.00000 0.00006 0.00002 0.00008 1.91062 A30 1.91053 0.00000 0.00007 -0.00001 0.00007 1.91060 D1 -3.14098 -0.00001 -0.00056 -0.00008 -0.00064 3.14157 D2 1.04762 0.00000 -0.00040 -0.00007 -0.00047 1.04714 D3 -1.04667 0.00000 -0.00049 -0.00006 -0.00055 -1.04722 D4 -1.04656 0.00000 -0.00046 -0.00015 -0.00061 -1.04717 D5 -3.14115 0.00000 -0.00030 -0.00015 -0.00044 3.14159 D6 1.04774 0.00000 -0.00039 -0.00013 -0.00052 1.04722 D7 1.04786 -0.00001 -0.00049 -0.00017 -0.00065 1.04721 D8 -1.04673 0.00000 -0.00033 -0.00016 -0.00049 -1.04722 D9 -3.14102 0.00000 -0.00042 -0.00015 -0.00057 -3.14158 D10 3.14147 0.00001 0.00025 0.00063 0.00088 -3.14083 D11 -1.04711 0.00000 0.00010 0.00061 0.00071 -1.04640 D12 1.04715 0.00000 0.00018 0.00062 0.00080 1.04795 D13 -1.04726 0.00001 0.00022 0.00062 0.00084 -1.04642 D14 1.04734 0.00000 0.00007 0.00060 0.00067 1.04801 D15 -3.14159 0.00000 0.00015 0.00061 0.00076 -3.14082 D16 1.04707 0.00001 0.00016 0.00070 0.00086 1.04793 D17 -3.14152 0.00000 0.00000 0.00069 0.00069 -3.14083 D18 -1.04726 0.00000 0.00009 0.00070 0.00079 -1.04648 D19 1.04800 -0.00001 -0.00060 -0.00024 -0.00085 1.04715 D20 -1.04661 0.00000 -0.00045 -0.00022 -0.00067 -1.04728 D21 -3.14087 0.00000 -0.00052 -0.00025 -0.00077 3.14154 D22 -3.14085 -0.00001 -0.00068 -0.00015 -0.00083 3.14150 D23 1.04773 0.00000 -0.00052 -0.00013 -0.00065 1.04708 D24 -1.04654 0.00000 -0.00060 -0.00015 -0.00075 -1.04729 D25 -1.04645 -0.00001 -0.00057 -0.00025 -0.00082 -1.04727 D26 -3.14105 0.00000 -0.00042 -0.00023 -0.00064 3.14149 D27 1.04787 0.00000 -0.00049 -0.00025 -0.00074 1.04712 D28 -1.04617 0.00000 -0.00085 0.00004 -0.00080 -1.04697 D29 1.04825 0.00000 -0.00085 0.00004 -0.00081 1.04744 D30 -3.14057 0.00000 -0.00085 0.00005 -0.00080 -3.14137 D31 1.04824 0.00000 -0.00085 0.00005 -0.00080 1.04744 D32 -3.14053 0.00000 -0.00086 0.00005 -0.00081 -3.14134 D33 -1.04617 0.00000 -0.00086 0.00006 -0.00079 -1.04696 D34 -3.14055 0.00000 -0.00084 0.00004 -0.00080 -3.14135 D35 -1.04613 0.00000 -0.00084 0.00004 -0.00081 -1.04694 D36 1.04823 0.00000 -0.00084 0.00005 -0.00079 1.04744 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001572 0.001800 YES RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-8.920427D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(6,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0538 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0449 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8838 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0491 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8826 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.894 -DE/DX = 0.0 ! ! A7 A(7,5,8) 110.0504 -DE/DX = 0.0 ! ! A8 A(7,5,9) 110.054 -DE/DX = 0.0 ! ! A9 A(7,5,17) 108.8827 -DE/DX = 0.0 ! ! A10 A(8,5,9) 110.0445 -DE/DX = 0.0 ! ! A11 A(8,5,17) 108.8939 -DE/DX = 0.0 ! ! A12 A(9,5,17) 108.8827 -DE/DX = 0.0 ! ! A13 A(10,6,11) 110.0447 -DE/DX = 0.0 ! ! A14 A(10,6,12) 110.0508 -DE/DX = 0.0 ! ! A15 A(10,6,17) 108.8937 -DE/DX = 0.0 ! ! A16 A(11,6,12) 110.0539 -DE/DX = 0.0 ! ! A17 A(11,6,17) 108.8834 -DE/DX = 0.0 ! ! A18 A(12,6,17) 108.8816 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0587 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0576 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8791 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0596 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8758 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8767 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4766 -DE/DX = 0.0 ! ! A26 A(1,17,6) 109.4761 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4679 -DE/DX = 0.0 ! ! A28 A(5,17,6) 109.4752 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4661 -DE/DX = 0.0 ! ! A30 A(6,17,13) 109.4654 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 180.0351 -DE/DX = 0.0 ! ! D2 D(2,1,17,6) 60.024 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9699 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -59.9637 -DE/DX = 0.0 ! ! D5 D(3,1,17,6) 180.0252 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0314 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.038 -DE/DX = 0.0 ! ! D8 D(4,1,17,6) -59.9732 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.967 -DE/DX = 0.0 ! ! D10 D(7,5,17,1) -180.0068 -DE/DX = 0.0 ! ! D11 D(7,5,17,6) -59.995 -DE/DX = 0.0 ! ! D12 D(7,5,17,13) 59.9971 -DE/DX = 0.0 ! ! D13 D(8,5,17,1) -60.0036 -DE/DX = 0.0 ! ! D14 D(8,5,17,6) 60.0082 -DE/DX = 0.0 ! ! D15 D(8,5,17,13) -179.9997 -DE/DX = 0.0 ! ! D16 D(9,5,17,1) 59.9924 -DE/DX = 0.0 ! ! D17 D(9,5,17,6) -179.9959 -DE/DX = 0.0 ! ! D18 D(9,5,17,13) -60.0037 -DE/DX = 0.0 ! ! D19 D(10,6,17,1) 60.0458 -DE/DX = 0.0 ! ! D20 D(10,6,17,5) -59.9661 -DE/DX = 0.0 ! ! D21 D(10,6,17,13) 180.0412 -DE/DX = 0.0 ! ! D22 D(11,6,17,1) 180.0424 -DE/DX = 0.0 ! ! D23 D(11,6,17,5) 60.0304 -DE/DX = 0.0 ! ! D24 D(11,6,17,13) -59.9622 -DE/DX = 0.0 ! ! D25 D(12,6,17,1) -59.957 -DE/DX = 0.0 ! ! D26 D(12,6,17,5) 180.031 -DE/DX = 0.0 ! ! D27 D(12,6,17,13) 60.0383 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -59.9409 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0605 -DE/DX = 0.0 ! ! D30 D(14,13,17,6) -179.9413 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0595 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -179.9391 -DE/DX = 0.0 ! ! D33 D(15,13,17,6) -59.9409 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -179.9405 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -59.9391 -DE/DX = 0.0 ! ! D36 D(16,13,17,6) 60.0591 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744921 1.029129 2.065516 2 1 0 -3.173490 2.030893 2.030272 3 1 0 -3.039591 0.465122 1.180360 4 1 0 -3.077174 0.512023 2.965919 5 6 0 -0.632346 -0.238479 2.142097 6 6 0 -0.817037 1.921115 3.315812 7 1 0 0.453648 -0.145471 2.162266 8 1 0 -0.980754 -0.746409 3.041621 9 1 0 -0.943735 -0.792032 1.256064 10 1 0 -1.163386 1.396292 4.206388 11 1 0 0.270373 1.997637 3.326402 12 1 0 -1.261352 2.915630 3.271552 13 6 0 -0.765769 1.857707 0.852403 14 1 0 -1.077023 1.288134 -0.023502 15 1 0 -1.209167 2.853348 0.827920 16 1 0 0.321394 1.933161 0.882381 17 7 0 -1.240064 1.142318 2.094035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090154 1.786594 0.000000 4 H 1.090191 1.786527 1.786570 0.000000 5 C 2.464887 3.408807 2.686042 2.686842 0.000000 6 C 2.464876 2.686548 3.408785 2.686296 2.464866 7 H 3.408795 4.232034 3.679630 3.680334 1.090156 8 H 2.686559 3.680261 3.028351 2.446295 1.090195 9 H 2.686282 3.679689 2.445154 3.029146 1.090156 10 H 2.686893 3.029640 3.680226 2.446074 2.686220 11 H 3.408788 3.679844 4.232016 3.680091 2.686577 12 H 2.685961 2.445365 3.679702 3.027863 3.408771 13 C 2.464797 2.685980 2.686469 3.408872 2.464773 14 H 2.685696 3.027351 2.445058 3.679619 2.686653 15 H 2.686626 2.445536 3.029569 3.679986 3.408692 16 H 3.408720 3.679867 3.679694 4.232143 2.685614 17 N 1.509377 2.128795 2.128777 2.128950 1.509381 6 7 8 9 10 6 C 0.000000 7 H 2.686277 0.000000 8 H 2.686571 1.786589 0.000000 9 H 3.408780 1.786595 1.786524 0.000000 10 H 1.090194 3.028245 2.445650 3.679867 0.000000 11 H 1.090150 2.445755 3.029226 3.680029 1.786521 12 H 1.090154 3.679957 3.679964 4.232001 1.786590 13 C 2.464758 2.686157 3.408858 2.686212 3.408844 14 H 3.408707 3.029151 3.680165 2.445843 4.232154 15 H 2.685597 3.679450 4.232127 3.680022 3.679559 16 H 2.686589 2.444649 3.679403 3.027684 3.679922 17 N 1.509376 2.128783 2.128955 2.128782 2.128948 11 12 13 14 15 11 H 0.000000 12 H 1.786589 0.000000 13 C 2.685859 2.686463 0.000000 14 H 3.679773 3.679688 1.090185 0.000000 15 H 3.027159 2.444982 1.090185 1.786695 0.000000 16 H 2.445404 3.029599 1.090191 1.786688 1.786709 17 N 2.128784 2.128764 1.509433 2.128804 2.128762 16 17 16 H 0.000000 17 N 2.128777 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178582 4.6178138 4.6175094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64878 -10.41436 -10.41434 -10.41434 -10.41433 Alpha occ. eigenvalues -- -1.19648 -0.92558 -0.92558 -0.92556 -0.80745 Alpha occ. eigenvalues -- -0.69898 -0.69897 -0.69894 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58036 -0.58035 -0.58035 -0.57936 -0.57936 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13303 -0.06860 -0.06664 -0.06664 -0.06662 Alpha virt. eigenvalues -- -0.02630 -0.02630 -0.02630 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00426 -0.00426 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29165 0.29167 0.29168 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37133 0.44839 0.44839 0.44840 Alpha virt. eigenvalues -- 0.54823 0.54828 0.54828 0.62473 0.62477 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67853 0.67853 0.67967 Alpha virt. eigenvalues -- 0.73001 0.73115 0.73115 0.73116 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77915 0.77915 0.77917 1.03587 Alpha virt. eigenvalues -- 1.03587 1.27497 1.27498 1.27510 1.30288 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58824 1.61884 1.61886 Alpha virt. eigenvalues -- 1.61887 1.63910 1.63911 1.69275 1.69290 Alpha virt. eigenvalues -- 1.69290 1.82217 1.82223 1.82223 1.83656 Alpha virt. eigenvalues -- 1.86849 1.86855 1.86856 1.90602 1.91309 Alpha virt. eigenvalues -- 1.91310 1.91320 1.92357 1.92358 2.10495 Alpha virt. eigenvalues -- 2.10496 2.10498 2.21827 2.21827 2.21828 Alpha virt. eigenvalues -- 2.40730 2.40731 2.44139 2.44140 2.44140 Alpha virt. eigenvalues -- 2.47225 2.47821 2.47836 2.47837 2.66402 Alpha virt. eigenvalues -- 2.66403 2.66408 2.71268 2.71269 2.75271 Alpha virt. eigenvalues -- 2.75277 2.75278 2.95985 3.03761 3.03762 Alpha virt. eigenvalues -- 3.03764 3.20517 3.20517 3.20523 3.23323 Alpha virt. eigenvalues -- 3.23329 3.23329 3.32446 3.32446 3.96329 Alpha virt. eigenvalues -- 4.31134 4.33175 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928694 0.390126 0.390127 0.390119 -0.045922 -0.045924 2 H 0.390126 0.499912 -0.023030 -0.023039 0.003863 -0.002994 3 H 0.390127 -0.023030 0.499908 -0.023033 -0.002992 0.003863 4 H 0.390119 -0.023039 -0.023033 0.499889 -0.002989 -0.002985 5 C -0.045922 0.003863 -0.002992 -0.002989 4.928708 -0.045925 6 C -0.045924 -0.002994 0.003863 -0.002985 -0.045925 4.928707 7 H 0.003863 -0.000193 0.000011 0.000010 0.390127 -0.002988 8 H -0.002985 0.000010 -0.000390 0.003153 0.390118 -0.002993 9 H -0.002995 0.000010 0.003160 -0.000388 0.390126 0.003864 10 H -0.002991 -0.000388 0.000010 0.003154 -0.002988 0.390118 11 H 0.003864 0.000010 -0.000193 0.000011 -0.002992 0.390127 12 H -0.002990 0.003158 0.000011 -0.000390 0.003864 0.390127 13 C -0.045934 -0.002989 -0.002997 0.003863 -0.045938 -0.045938 14 H -0.002990 -0.000391 0.003160 0.000011 -0.002991 0.003864 15 H -0.002993 0.003157 -0.000388 0.000010 0.003864 -0.002990 16 H 0.003864 0.000011 0.000010 -0.000192 -0.002993 -0.002994 17 N 0.240678 -0.028848 -0.028848 -0.028837 0.240678 0.240676 7 8 9 10 11 12 1 C 0.003863 -0.002985 -0.002995 -0.002991 0.003864 -0.002990 2 H -0.000193 0.000010 0.000010 -0.000388 0.000010 0.003158 3 H 0.000011 -0.000390 0.003160 0.000010 -0.000193 0.000011 4 H 0.000010 0.003153 -0.000388 0.003154 0.000011 -0.000390 5 C 0.390127 0.390118 0.390126 -0.002988 -0.002992 0.003864 6 C -0.002988 -0.002993 0.003864 0.390118 0.390127 0.390127 7 H 0.499904 -0.023031 -0.023031 -0.000390 0.003156 0.000010 8 H -0.023031 0.499889 -0.023039 0.003157 -0.000388 0.000010 9 H -0.023031 -0.023039 0.499914 0.000011 0.000010 -0.000193 10 H -0.000390 0.003157 0.000011 0.499889 -0.023039 -0.023031 11 H 0.003156 -0.000388 0.000010 -0.023039 0.499911 -0.023031 12 H 0.000010 0.000010 -0.000193 -0.023031 -0.023031 0.499907 13 C -0.002999 0.003863 -0.002988 0.003863 -0.002989 -0.002998 14 H -0.000388 0.000010 0.003155 -0.000192 0.000011 0.000010 15 H 0.000011 -0.000192 0.000010 0.000011 -0.000391 0.003160 16 H 0.003162 0.000011 -0.000390 0.000010 0.003157 -0.000388 17 N -0.028848 -0.028837 -0.028850 -0.028837 -0.028850 -0.028850 13 14 15 16 17 1 C -0.045934 -0.002990 -0.002993 0.003864 0.240678 2 H -0.002989 -0.000391 0.003157 0.000011 -0.028848 3 H -0.002997 0.003160 -0.000388 0.000010 -0.028848 4 H 0.003863 0.000011 0.000010 -0.000192 -0.028837 5 C -0.045938 -0.002991 0.003864 -0.002993 0.240678 6 C -0.045938 0.003864 -0.002990 -0.002994 0.240676 7 H -0.002999 -0.000388 0.000011 0.003162 -0.028848 8 H 0.003863 0.000010 -0.000192 0.000011 -0.028837 9 H -0.002988 0.003155 0.000010 -0.000390 -0.028850 10 H 0.003863 -0.000192 0.000011 0.000010 -0.028837 11 H -0.002989 0.000011 -0.000391 0.003157 -0.028850 12 H -0.002998 0.000010 0.003160 -0.000388 -0.028850 13 C 4.928729 0.390122 0.390122 0.390121 0.240661 14 H 0.390122 0.499899 -0.023028 -0.023029 -0.028851 15 H 0.390122 -0.023028 0.499906 -0.023027 -0.028854 16 H 0.390121 -0.023029 -0.023027 0.499907 -0.028851 17 N 0.240661 -0.028851 -0.028854 -0.028851 6.780471 Mulliken charges: 1 1 C -0.195611 2 H 0.181614 3 H 0.181611 4 H 0.181635 5 C -0.195618 6 C -0.195615 7 H 0.181613 8 H 0.181634 9 H 0.181614 10 H 0.181632 11 H 0.181615 12 H 0.181612 13 C -0.195574 14 H 0.181618 15 H 0.181612 16 H 0.181611 17 N -0.397004 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349249 5 C 0.349243 6 C 0.349245 13 C 0.349267 17 N -0.397004 Electronic spatial extent (au): = 1531.0906 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9561 Y= 5.4869 Z= 10.0579 Tot= 12.9129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.4526 YY= -19.5710 ZZ= -4.7781 XY= -6.8041 XZ= -12.4719 YZ= 11.4899 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1854 YY= -5.3037 ZZ= 9.4891 XY= -6.8041 XZ= -12.4719 YZ= 11.4899 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 85.8470 YYY= -82.0595 ZZZ= -118.2476 XYY= 24.8758 XXY= -21.2534 XXZ= -38.6801 XZZ= 6.4311 YZZ= -4.6182 YYZ= -40.9054 XYZ= -14.2724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.9744 YYYY= -370.1487 ZZZZ= -759.2247 XXXY= 99.5938 XXXZ= 180.1839 YYYX= 98.7608 YYYZ= -171.5958 ZZZX= 149.2460 ZZZY= -129.5990 XXYY= -125.3043 XXZZ= -183.0603 YYZZ= -173.8076 XXYZ= -44.6832 YYXZ= 52.2248 ZZXY= 10.4034 N-N= 2.130955068282D+02 E-N=-9.116516351363D+02 KE= 2.120123316073D+02 1\1\GINC-CX1-29-5-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\18- Nov-2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultraf ine scf=conver=9\\[N(CH3)3]+ optimization\\1,1\C,-2.7449205485,1.02912 91596,2.0655160717\H,-3.1734899386,2.0308928709,2.0302719142\H,-3.0395 908659,0.4651223044,1.180360119\H,-3.0771741127,0.5120227647,2.9659191 345\C,-0.6323459425,-0.2384788326,2.142096976\C,-0.8170366211,1.921114 7407,3.3158123474\H,0.453647879,-0.1454712287,2.1622656758\H,-0.980753 977,-0.7464087591,3.0416212172\H,-0.943735414,-0.792031966,1.256063899 9\H,-1.1633860844,1.3962917426,4.2063881489\H,0.2703730862,1.997637317 1,3.3264019216\H,-1.2613515641,2.9156302288,3.271552049\C,-0.765768689 6,1.8577073806,0.8524032341\H,-1.0770228146,1.2881338743,-0.0235024707 \H,-1.2091669795,2.8533484789,0.8279204332\H,0.3213944766,1.9331608337 ,0.8823805072\N,-1.2400638095,1.14231782,2.0940347108\\Version=ES64L-G 09RevD.01\HF=-214.1812735\RMSD=1.313e-10\RMSF=1.649e-05\Dipole=-0.0000 161,-0.0000414,0.0000428\Quadrupole=-3.1117086,-3.9432007,7.0549094,-5 .0586787,-9.2725528,8.5424546\PG=C01 [X(C4H12N1)]\\@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 31 minutes 13.5 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 17:26:20 2013.