Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86683/Gau-13525.inp" -scrdir="/home/scan-user-1/run/86683/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13526. 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 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6367687.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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(CH2OH) Optimization --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.63853 -1.38702 0. C -0.13568 -0.67539 1.23239 H -0.50527 -1.19606 2.11612 H 0.95454 -0.68138 1.22374 C -0.13562 -2.81014 0.00008 H -0.50405 -3.31491 0.8935 H -0.50456 -3.31519 -0.89297 H 0.95458 -2.79905 -0.00024 C -0.13559 -0.67548 -1.23241 H -0.50428 -1.19681 -2.11613 H -0.50452 0.35047 -1.22263 H 0.95464 -0.6806 -1.22316 C -2.14789 -1.38657 -0.00006 H -2.50002 -0.35475 0.0002 H -2.50077 -1.90207 -0.8936 H -2.50084 -1.90255 0.89317 O -0.61848 0.67058 1.21876 H -0.30353 1.13192 1.99952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 estimate D2E/DX2 ! ! R2 R(1,5) 1.5094 estimate D2E/DX2 ! ! R3 R(1,9) 1.5093 estimate D2E/DX2 ! ! R4 R(1,13) 1.5094 estimate D2E/DX2 ! ! R5 R(2,3) 1.0903 estimate D2E/DX2 ! ! R6 R(2,4) 1.0903 estimate D2E/DX2 ! ! R7 R(2,17) 1.43 estimate D2E/DX2 ! ! R8 R(5,6) 1.0903 estimate D2E/DX2 ! ! R9 R(5,7) 1.0903 estimate D2E/DX2 ! ! R10 R(5,8) 1.0903 estimate D2E/DX2 ! ! R11 R(9,10) 1.0903 estimate D2E/DX2 ! ! R12 R(9,11) 1.0903 estimate D2E/DX2 ! ! R13 R(9,12) 1.0903 estimate D2E/DX2 ! ! R14 R(13,14) 1.0903 estimate D2E/DX2 ! ! R15 R(13,15) 1.0903 estimate D2E/DX2 ! ! R16 R(13,16) 1.0903 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4812 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4764 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4543 estimate D2E/DX2 ! ! A4 A(5,1,9) 109.4813 estimate D2E/DX2 ! ! A5 A(5,1,13) 109.4797 estimate D2E/DX2 ! ! A6 A(9,1,13) 109.4544 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.8889 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.9095 estimate D2E/DX2 ! ! A9 A(1,2,17) 108.876 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.0463 estimate D2E/DX2 ! ! A11 A(3,2,17) 110.0462 estimate D2E/DX2 ! ! A12 A(4,2,17) 110.0415 estimate D2E/DX2 ! ! A13 A(1,5,6) 108.9025 estimate D2E/DX2 ! ! A14 A(1,5,7) 108.9026 estimate D2E/DX2 ! ! A15 A(1,5,8) 108.8803 estimate D2E/DX2 ! ! A16 A(6,5,7) 110.0223 estimate D2E/DX2 ! ! A17 A(6,5,8) 110.0505 estimate D2E/DX2 ! ! A18 A(7,5,8) 110.0505 estimate D2E/DX2 ! ! A19 A(1,9,10) 108.889 estimate D2E/DX2 ! ! A20 A(1,9,11) 108.8759 estimate D2E/DX2 ! ! A21 A(1,9,12) 108.9095 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.0462 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.0464 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.0415 estimate D2E/DX2 ! ! A25 A(1,13,14) 108.8597 estimate D2E/DX2 ! ! A26 A(1,13,15) 108.8782 estimate D2E/DX2 ! ! A27 A(1,13,16) 108.8783 estimate D2E/DX2 ! ! A28 A(14,13,15) 110.0686 estimate D2E/DX2 ! ! A29 A(14,13,16) 110.0686 estimate D2E/DX2 ! ! A30 A(15,13,16) 110.0538 estimate D2E/DX2 ! ! A31 A(2,17,18) 109.5 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -60.0487 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 59.9625 estimate D2E/DX2 ! ! D3 D(5,1,2,17) 179.9602 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 179.9296 estimate D2E/DX2 ! ! D5 D(9,1,2,4) -60.0592 estimate D2E/DX2 ! ! D6 D(9,1,2,17) 59.9385 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 59.9574 estimate D2E/DX2 ! ! D8 D(13,1,2,4) 179.9686 estimate D2E/DX2 ! ! D9 D(13,1,2,17) -60.0337 estimate D2E/DX2 ! ! D10 D(2,1,5,6) 59.9776 estimate D2E/DX2 ! ! D11 D(2,1,5,7) 179.9636 estimate D2E/DX2 ! ! D12 D(2,1,5,8) -60.0294 estimate D2E/DX2 ! ! D13 D(9,1,5,6) 179.9962 estimate D2E/DX2 ! ! D14 D(9,1,5,7) -60.0178 estimate D2E/DX2 ! ! D15 D(9,1,5,8) 59.9893 estimate D2E/DX2 ! ! D16 D(13,1,5,6) -60.013 estimate D2E/DX2 ! ! D17 D(13,1,5,7) 59.973 estimate D2E/DX2 ! ! D18 D(13,1,5,8) 179.98 estimate D2E/DX2 ! ! D19 D(2,1,9,10) -179.9855 estimate D2E/DX2 ! ! D20 D(2,1,9,11) -59.9944 estimate D2E/DX2 ! ! D21 D(2,1,9,12) 60.0032 estimate D2E/DX2 ! ! D22 D(5,1,9,10) 59.9929 estimate D2E/DX2 ! ! D23 D(5,1,9,11) 179.984 estimate D2E/DX2 ! ! D24 D(5,1,9,12) -60.0184 estimate D2E/DX2 ! ! D25 D(13,1,9,10) -60.0133 estimate D2E/DX2 ! ! D26 D(13,1,9,11) 59.9778 estimate D2E/DX2 ! ! D27 D(13,1,9,12) 179.9754 estimate D2E/DX2 ! ! D28 D(2,1,13,14) 59.9753 estimate D2E/DX2 ! ! D29 D(2,1,13,15) 179.9776 estimate D2E/DX2 ! ! D30 D(2,1,13,16) -60.0271 estimate D2E/DX2 ! ! D31 D(5,1,13,14) 179.9823 estimate D2E/DX2 ! ! D32 D(5,1,13,15) -60.0154 estimate D2E/DX2 ! ! D33 D(5,1,13,16) 59.98 estimate D2E/DX2 ! ! D34 D(9,1,13,14) -60.0105 estimate D2E/DX2 ! ! D35 D(9,1,13,15) 59.9918 estimate D2E/DX2 ! ! D36 D(9,1,13,16) 179.9872 estimate D2E/DX2 ! ! D37 D(1,2,17,18) -179.9957 estimate D2E/DX2 ! ! D38 D(3,2,17,18) 60.7323 estimate D2E/DX2 ! ! D39 D(4,2,17,18) -60.7014 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.638533 -1.387016 -0.000001 2 6 0 -0.135684 -0.675386 1.232389 3 1 0 -0.505271 -1.196060 2.116118 4 1 0 0.954539 -0.681380 1.223737 5 6 0 -0.135615 -2.810140 0.000076 6 1 0 -0.504046 -3.314907 0.893499 7 1 0 -0.504564 -3.315188 -0.892973 8 1 0 0.954584 -2.799054 -0.000242 9 6 0 -0.135587 -0.675482 -1.232406 10 1 0 -0.504282 -1.196805 -2.116125 11 1 0 -0.504520 0.350468 -1.222628 12 1 0 0.954636 -0.680602 -1.223164 13 6 0 -2.147893 -1.386574 -0.000060 14 1 0 -2.500019 -0.354745 0.000203 15 1 0 -2.500771 -1.902074 -0.893597 16 1 0 -2.500844 -1.902554 0.893171 17 8 0 -0.618478 0.670580 1.218765 18 1 0 -0.303527 1.131917 1.999517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509324 0.000000 3 H 2.128892 1.090263 0.000000 4 H 2.129163 1.090274 1.786697 0.000000 5 C 1.509374 2.464908 2.686919 2.686522 0.000000 6 H 2.129130 2.686561 2.446285 3.028530 1.090292 7 H 2.129130 3.409075 3.680398 3.680542 1.090290 8 H 2.128820 2.686639 3.029810 2.445949 1.090255 9 C 1.509323 2.464795 3.408853 2.687201 2.464909 10 H 2.128893 3.408854 4.232243 3.680829 2.686461 11 H 2.128762 2.686173 3.679535 3.029565 3.408891 12 H 2.129163 2.686739 3.680738 2.446901 2.686986 13 C 1.509360 2.464489 2.685649 3.408821 2.464914 14 H 2.128547 2.685363 3.027198 3.679361 3.408720 15 H 2.128786 3.408550 3.679519 4.232300 2.686484 16 H 2.128788 2.686074 2.444800 3.679703 2.686194 17 O 2.391546 1.430000 2.074224 2.074175 3.719378 18 H 3.233469 1.970533 2.339609 2.339361 4.423321 6 7 8 9 10 6 H 0.000000 7 H 1.786472 0.000000 8 H 1.786751 1.786750 0.000000 9 C 3.409076 2.686895 2.686310 0.000000 10 H 3.680244 2.446150 3.028606 1.090263 0.000000 11 H 4.232371 3.680449 3.680041 1.090312 1.786726 12 H 3.680704 3.029742 2.446094 1.090274 1.786697 13 C 2.686847 2.686517 3.408880 2.464489 2.686113 14 H 3.680278 3.680194 4.231894 2.685654 3.028345 15 H 3.029310 2.445758 3.679964 2.685780 2.444984 16 H 2.445801 3.028362 3.679930 3.408552 3.679702 17 O 4.000375 4.512068 3.999858 2.837834 3.823827 18 H 4.586690 5.308828 4.586329 3.706781 4.733050 11 12 13 14 15 11 H 0.000000 12 H 1.786685 0.000000 13 C 2.685640 3.408822 0.000000 14 H 2.444311 3.679327 1.090259 0.000000 15 H 3.027743 3.679734 1.090262 1.786926 0.000000 16 H 3.679405 4.232302 1.090262 1.786926 1.786768 17 O 2.464925 3.203653 2.838402 2.465032 3.824088 18 H 3.321638 3.905621 3.707127 3.321445 4.733190 16 17 18 16 H 0.000000 17 O 3.204736 0.000000 18 H 3.906432 0.960000 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6084992 2.6671337 2.6636916 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.5751872943 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.75D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.390543822 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.33460 -14.64683 -10.46882 -10.41595 -10.40578 Alpha occ. eigenvalues -- -10.40576 -1.22602 -1.17432 -0.92372 -0.91934 Alpha occ. eigenvalues -- -0.91002 -0.79937 -0.72408 -0.70125 -0.70076 Alpha occ. eigenvalues -- -0.65998 -0.63813 -0.60535 -0.59094 -0.58492 Alpha occ. eigenvalues -- -0.57576 -0.57295 -0.57253 -0.53526 -0.46045 Alpha virt. eigenvalues -- -0.12044 -0.09380 -0.06471 -0.06385 -0.06120 Alpha virt. eigenvalues -- -0.04689 -0.02618 -0.02170 -0.01090 -0.00829 Alpha virt. eigenvalues -- -0.00553 -0.00145 0.01296 0.02121 0.03969 Alpha virt. eigenvalues -- 0.05007 0.05078 0.29199 0.29678 0.30179 Alpha virt. eigenvalues -- 0.32038 0.32216 0.37691 0.42646 0.43152 Alpha virt. eigenvalues -- 0.47082 0.51905 0.55012 0.55524 0.58127 Alpha virt. eigenvalues -- 0.62578 0.62772 0.63595 0.66965 0.68080 Alpha virt. eigenvalues -- 0.69809 0.69874 0.71025 0.72447 0.73088 Alpha virt. eigenvalues -- 0.73703 0.74355 0.75175 0.77894 0.78431 Alpha virt. eigenvalues -- 0.84947 0.89276 1.00325 1.04757 1.12261 Alpha virt. eigenvalues -- 1.14306 1.26273 1.27615 1.28597 1.30743 Alpha virt. eigenvalues -- 1.30965 1.42413 1.44875 1.54989 1.61555 Alpha virt. eigenvalues -- 1.62174 1.63030 1.63452 1.64814 1.67876 Alpha virt. eigenvalues -- 1.67963 1.70473 1.77634 1.77654 1.82598 Alpha virt. eigenvalues -- 1.82944 1.84403 1.86912 1.87219 1.87525 Alpha virt. eigenvalues -- 1.91194 1.91616 1.91876 1.93319 1.94107 Alpha virt. eigenvalues -- 1.95917 2.10040 2.11936 2.15983 2.20857 Alpha virt. eigenvalues -- 2.22856 2.23869 2.35721 2.35905 2.39933 Alpha virt. eigenvalues -- 2.43191 2.44906 2.47324 2.47352 2.48196 Alpha virt. eigenvalues -- 2.50012 2.51020 2.54957 2.62807 2.67123 Alpha virt. eigenvalues -- 2.68574 2.69566 2.71267 2.74141 2.74354 Alpha virt. eigenvalues -- 2.76017 2.82540 2.98120 3.04265 3.04981 Alpha virt. eigenvalues -- 3.09266 3.21190 3.21918 3.22784 3.23904 Alpha virt. eigenvalues -- 3.24352 3.28814 3.30993 3.33291 3.80451 Alpha virt. eigenvalues -- 3.98959 4.32473 4.33548 4.34526 4.34588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.855690 0.224989 -0.035114 -0.035097 0.240140 -0.028957 2 C 0.224989 4.717644 0.387315 0.387313 -0.040828 -0.002869 3 H -0.035114 0.387315 0.563104 -0.042675 -0.001291 0.004071 4 H -0.035097 0.387313 -0.042675 0.563047 -0.001282 -0.000693 5 C 0.240140 -0.040828 -0.001291 -0.001282 4.922093 0.388595 6 H -0.028957 -0.002869 0.004071 -0.000693 0.388595 0.501412 7 H -0.027255 0.003449 -0.000081 -0.000080 0.391980 -0.022584 8 H -0.028981 -0.002875 -0.000691 0.004073 0.388613 -0.023782 9 C 0.228782 -0.039919 0.004948 -0.007550 -0.043134 0.004072 10 H -0.028957 0.003932 -0.000134 -0.000056 -0.003375 0.000045 11 H -0.027003 -0.005428 0.000264 -0.000170 0.003498 -0.000178 12 H -0.029148 -0.002386 -0.000071 0.003933 -0.003012 -0.000004 13 C 0.228756 -0.039941 -0.007569 0.004945 -0.043125 -0.003384 14 H -0.027030 -0.005430 -0.000174 0.000265 0.003499 0.000008 15 H -0.028967 0.003933 -0.000055 -0.000135 -0.003380 -0.000420 16 H -0.029182 -0.002400 0.003949 -0.000071 -0.003010 0.003255 17 O -0.048597 0.238059 -0.035722 -0.035728 0.001765 -0.000007 18 H 0.004048 -0.017514 -0.002064 -0.002068 -0.000109 -0.000003 7 8 9 10 11 12 1 N -0.027255 -0.028981 0.228782 -0.028957 -0.027003 -0.029148 2 C 0.003449 -0.002875 -0.039919 0.003932 -0.005428 -0.002386 3 H -0.000081 -0.000691 0.004948 -0.000134 0.000264 -0.000071 4 H -0.000080 0.004073 -0.007550 -0.000056 -0.000170 0.003933 5 C 0.391980 0.388613 -0.043134 -0.003375 0.003498 -0.003012 6 H -0.022584 -0.023782 0.004072 0.000045 -0.000178 -0.000004 7 H 0.490187 -0.022553 -0.003081 0.003130 0.000029 -0.000388 8 H -0.022553 0.501404 -0.003378 -0.000421 0.000008 0.003255 9 C -0.003081 -0.003378 4.944340 0.389992 0.390150 0.387712 10 H 0.003130 -0.000421 0.389992 0.505607 -0.022291 -0.024372 11 H 0.000029 0.000008 0.390150 -0.022291 0.467056 -0.021218 12 H -0.000388 0.003255 0.387712 -0.024372 -0.021218 0.508239 13 C -0.003075 0.004073 -0.047068 -0.003368 -0.002593 0.003858 14 H 0.000030 -0.000178 -0.002595 -0.000408 0.002816 0.000043 15 H 0.003133 0.000045 -0.003361 0.003023 -0.000409 0.000036 16 H -0.000390 -0.000004 0.003861 0.000036 0.000043 -0.000202 17 O -0.000061 -0.000008 -0.001293 0.000171 0.009338 -0.000709 18 H 0.000003 -0.000003 0.000161 -0.000001 -0.000218 -0.000020 13 14 15 16 17 18 1 N 0.228756 -0.027030 -0.028967 -0.029182 -0.048597 0.004048 2 C -0.039941 -0.005430 0.003933 -0.002400 0.238059 -0.017514 3 H -0.007569 -0.000174 -0.000055 0.003949 -0.035722 -0.002064 4 H 0.004945 0.000265 -0.000135 -0.000071 -0.035728 -0.002068 5 C -0.043125 0.003499 -0.003380 -0.003010 0.001765 -0.000109 6 H -0.003384 0.000008 -0.000420 0.003255 -0.000007 -0.000003 7 H -0.003075 0.000030 0.003133 -0.000390 -0.000061 0.000003 8 H 0.004073 -0.000178 0.000045 -0.000004 -0.000008 -0.000003 9 C -0.047068 -0.002595 -0.003361 0.003861 -0.001293 0.000161 10 H -0.003368 -0.000408 0.003023 0.000036 0.000171 -0.000001 11 H -0.002593 0.002816 -0.000409 0.000043 0.009338 -0.000218 12 H 0.003858 0.000043 0.000036 -0.000202 -0.000709 -0.000020 13 C 4.944316 0.390151 0.390006 0.387721 -0.001329 0.000161 14 H 0.390151 0.467056 -0.022275 -0.021210 0.009360 -0.000219 15 H 0.390006 -0.022275 0.505571 -0.024370 0.000170 -0.000001 16 H 0.387721 -0.021210 -0.024370 0.508300 -0.000708 -0.000019 17 O -0.001329 0.009360 0.000170 -0.000708 8.097897 0.298895 18 H 0.000161 -0.000219 -0.000001 -0.000019 0.298895 0.360313 Mulliken charges: 1 1 N -0.408116 2 C 0.192957 3 H 0.161989 4 H 0.162027 5 C -0.197636 6 H 0.181422 7 H 0.187608 8 H 0.181402 9 C -0.202638 10 H 0.177448 11 H 0.206305 12 H 0.174453 13 C -0.202537 14 H 0.206293 15 H 0.177455 16 H 0.174399 17 O -0.531492 18 H 0.358661 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.408116 2 C 0.516973 5 C 0.352796 9 C 0.355568 13 C 0.355610 17 O -0.172831 Electronic spatial extent (au): = 882.8188 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2310 Y= -6.6552 Z= 1.3714 Tot= 7.1519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8598 YY= -20.3284 ZZ= -25.9967 XY= 4.9170 XZ= 0.9207 YZ= 2.0358 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4648 YY= 5.0666 ZZ= -0.6017 XY= 4.9170 XZ= 0.9207 YZ= 2.0358 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.7642 YYY= 84.1800 ZZZ= -6.9591 XYY= 14.4818 XXY= 28.9110 XXZ= -7.8318 XZZ= 20.3827 YZZ= 39.4456 YYZ= -2.9931 XYZ= 0.2119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.8797 YYYY= -462.0616 ZZZZ= -197.6823 XXXY= -58.4614 XXXZ= 13.0462 YYYX= -61.0853 YYYZ= -7.9366 ZZZX= 10.5246 ZZZY= 0.9377 XXYY= -124.7701 XXZZ= -84.7326 YYZZ= -112.4998 XXYZ= -5.7680 YYXZ= 3.6738 ZZXY= -18.4495 N-N= 2.845751872943D+02 E-N=-1.231333505490D+03 KE= 2.865941957785D+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 7 -0.002516168 0.004116740 -0.001746582 2 6 -0.002324944 0.029146355 0.013008408 3 1 -0.001439186 -0.007492874 -0.000604139 4 1 0.003518695 -0.005749398 -0.003630741 5 6 0.001886679 0.001284581 0.003811152 6 1 -0.000178424 -0.000383738 -0.000053140 7 1 -0.000270896 0.001173896 0.000231002 8 1 0.000198880 -0.000246914 -0.000284645 9 6 -0.000060434 0.003945061 -0.003095112 10 1 -0.000075404 -0.000978825 0.000887396 11 1 0.000773923 -0.001151308 0.001293807 12 1 0.000083044 -0.000333107 0.000232966 13 6 -0.004361025 0.002408316 -0.000462805 14 1 0.001375546 -0.000950087 0.000989894 15 1 0.001211768 -0.000527482 0.000100976 16 1 0.000326119 -0.000254027 0.000095002 17 8 -0.001357504 -0.026276574 -0.017309924 18 1 0.003209331 0.002269386 0.006536485 ------------------------------------------------------------------- Cartesian Forces: Max 0.029146355 RMS 0.006527417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023125627 RMS 0.003844689 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00245 0.00246 0.00246 0.01295 Eigenvalues --- 0.04743 0.04746 0.04750 0.05247 0.05831 Eigenvalues --- 0.05831 0.05832 0.05834 0.05835 0.05837 Eigenvalues --- 0.05922 0.11088 0.13642 0.14390 0.14392 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22092 0.31414 0.31415 0.31418 0.31419 Eigenvalues --- 0.34777 0.34779 0.34779 0.34781 0.34781 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34783 Eigenvalues --- 0.34783 0.40989 0.55473 RFO step: Lambda=-5.38866780D-03 EMin= 2.44978238D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03833732 RMS(Int)= 0.00113805 Iteration 2 RMS(Cart)= 0.00096698 RMS(Int)= 0.00073861 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00073861 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85221 -0.00492 0.00000 -0.01538 -0.01538 2.83683 R2 2.85230 -0.00118 0.00000 -0.00369 -0.00369 2.84861 R3 2.85221 0.00150 0.00000 0.00468 0.00468 2.85689 R4 2.85228 0.00145 0.00000 0.00453 0.00453 2.85681 R5 2.06030 0.00358 0.00000 0.01013 0.01013 2.07043 R6 2.06032 0.00358 0.00000 0.01013 0.01013 2.07045 R7 2.70231 -0.02313 0.00000 -0.05569 -0.05569 2.64662 R8 2.06035 0.00020 0.00000 0.00055 0.00055 2.06091 R9 2.06035 -0.00064 0.00000 -0.00181 -0.00181 2.05854 R10 2.06028 0.00019 0.00000 0.00054 0.00054 2.06083 R11 2.06030 -0.00023 0.00000 -0.00064 -0.00064 2.05965 R12 2.06039 -0.00133 0.00000 -0.00378 -0.00378 2.05661 R13 2.06032 0.00009 0.00000 0.00025 0.00025 2.06057 R14 2.06029 -0.00134 0.00000 -0.00379 -0.00379 2.05650 R15 2.06030 -0.00023 0.00000 -0.00064 -0.00064 2.05966 R16 2.06030 0.00009 0.00000 0.00025 0.00025 2.06055 R17 1.81414 0.00746 0.00000 0.01332 0.01332 1.82746 A1 1.91081 -0.00190 0.00000 -0.02037 -0.02033 1.89048 A2 1.91072 0.00036 0.00000 -0.00113 -0.00109 1.90963 A3 1.91034 0.00032 0.00000 -0.00150 -0.00146 1.90888 A4 1.91081 0.00092 0.00000 0.00981 0.00971 1.92052 A5 1.91078 0.00094 0.00000 0.00984 0.00974 1.92052 A6 1.91034 -0.00064 0.00000 0.00335 0.00326 1.91360 A7 1.90047 -0.00130 0.00000 -0.03126 -0.03055 1.86993 A8 1.90083 -0.00130 0.00000 -0.03123 -0.03051 1.87032 A9 1.90024 -0.01770 0.00000 -0.08112 -0.08107 1.81918 A10 1.92067 0.00036 0.00000 0.01557 0.01260 1.93327 A11 1.92067 0.00974 0.00000 0.06237 0.05958 1.98025 A12 1.92059 0.00975 0.00000 0.06255 0.05976 1.98035 A13 1.90071 0.00063 0.00000 0.00476 0.00475 1.90545 A14 1.90071 -0.00183 0.00000 -0.01303 -0.01303 1.88768 A15 1.90032 0.00063 0.00000 0.00480 0.00478 1.90510 A16 1.92025 0.00033 0.00000 0.00003 0.00003 1.92028 A17 1.92074 -0.00011 0.00000 0.00331 0.00327 1.92401 A18 1.92074 0.00033 0.00000 0.00005 0.00006 1.92080 A19 1.90047 -0.00143 0.00000 -0.00808 -0.00810 1.89238 A20 1.90024 -0.00101 0.00000 -0.00535 -0.00536 1.89488 A21 1.90083 -0.00023 0.00000 -0.00269 -0.00271 1.89812 A22 1.92067 0.00152 0.00000 0.01182 0.01181 1.93248 A23 1.92067 0.00062 0.00000 0.00224 0.00222 1.92289 A24 1.92059 0.00046 0.00000 0.00171 0.00169 1.92228 A25 1.89996 -0.00107 0.00000 -0.00576 -0.00577 1.89419 A26 1.90028 -0.00141 0.00000 -0.00794 -0.00795 1.89233 A27 1.90029 -0.00023 0.00000 -0.00270 -0.00272 1.89757 A28 1.92106 0.00155 0.00000 0.01206 0.01205 1.93311 A29 1.92106 0.00047 0.00000 0.00162 0.00160 1.92266 A30 1.92080 0.00062 0.00000 0.00235 0.00233 1.92313 A31 1.91114 -0.00290 0.00000 -0.01751 -0.01751 1.89363 D1 -1.04805 0.00055 0.00000 0.00939 0.00982 -1.03823 D2 1.04654 -0.00055 0.00000 -0.00880 -0.00922 1.03732 D3 3.14090 0.00001 0.00000 0.00040 0.00039 3.14129 D4 3.14036 0.00036 0.00000 0.01055 0.01095 -3.13187 D5 -1.04823 -0.00073 0.00000 -0.00763 -0.00809 -1.05632 D6 1.04612 -0.00018 0.00000 0.00156 0.00152 1.04765 D7 1.04645 0.00074 0.00000 0.00806 0.00852 1.05497 D8 3.14104 -0.00036 0.00000 -0.01013 -0.01052 3.13052 D9 -1.04779 0.00019 0.00000 -0.00094 -0.00091 -1.04869 D10 1.04681 0.00030 0.00000 0.00482 0.00483 1.05164 D11 3.14096 -0.00001 0.00000 -0.00005 -0.00005 3.14091 D12 -1.04771 -0.00032 0.00000 -0.00486 -0.00487 -1.05258 D13 3.14153 0.00014 0.00000 -0.00304 -0.00308 3.13845 D14 -1.04751 -0.00017 0.00000 -0.00791 -0.00795 -1.05546 D15 1.04701 -0.00048 0.00000 -0.01272 -0.01278 1.03423 D16 -1.04743 0.00049 0.00000 0.01310 0.01316 -1.03426 D17 1.04673 0.00018 0.00000 0.00824 0.00828 1.05501 D18 3.14124 -0.00013 0.00000 0.00343 0.00346 -3.13848 D19 -3.14134 -0.00067 0.00000 0.00742 0.00742 -3.13392 D20 -1.04710 -0.00026 0.00000 0.01379 0.01378 -1.03332 D21 1.04725 -0.00043 0.00000 0.01109 0.01108 1.05833 D22 1.04707 0.00087 0.00000 0.02706 0.02707 1.07414 D23 3.14131 0.00128 0.00000 0.03342 0.03343 -3.10844 D24 -1.04752 0.00111 0.00000 0.03073 0.03073 -1.01679 D25 -1.04743 -0.00045 0.00000 0.00695 0.00695 -1.04048 D26 1.04681 -0.00004 0.00000 0.01331 0.01332 1.06012 D27 3.14116 -0.00021 0.00000 0.01062 0.01062 -3.13141 D28 1.04677 0.00025 0.00000 -0.01485 -0.01484 1.03193 D29 3.14120 0.00067 0.00000 -0.00835 -0.00835 3.13285 D30 -1.04767 0.00045 0.00000 -0.01181 -0.01179 -1.05946 D31 3.14128 -0.00130 0.00000 -0.03469 -0.03470 3.10659 D32 -1.04747 -0.00088 0.00000 -0.02819 -0.02820 -1.07567 D33 1.04685 -0.00110 0.00000 -0.03164 -0.03165 1.01520 D34 -1.04738 0.00001 0.00000 -0.01460 -0.01460 -1.06198 D35 1.04705 0.00042 0.00000 -0.00810 -0.00810 1.03895 D36 3.14137 0.00020 0.00000 -0.01155 -0.01155 3.12982 D37 -3.14152 0.00000 0.00000 0.00028 0.00028 -3.14123 D38 1.05998 0.00657 0.00000 0.05070 0.05393 1.11391 D39 -1.05944 -0.00656 0.00000 -0.05000 -0.05323 -1.11267 Item Value Threshold Converged? Maximum Force 0.023126 0.000450 NO RMS Force 0.003845 0.000300 NO Maximum Displacement 0.168669 0.001800 NO RMS Displacement 0.038192 0.001200 NO Predicted change in Energy=-2.841352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.636898 -1.380135 0.006481 2 6 0 -0.128700 -0.686914 1.237226 3 1 0 -0.507625 -1.243936 2.101249 4 1 0 0.965693 -0.724077 1.200587 5 6 0 -0.128521 -2.799197 0.018025 6 1 0 -0.498840 -3.305105 0.910379 7 1 0 -0.499294 -3.299878 -0.875560 8 1 0 0.961969 -2.788649 0.015509 9 6 0 -0.130812 -0.658571 -1.221835 10 1 0 -0.515079 -1.169739 -2.104431 11 1 0 -0.483115 0.370615 -1.188954 12 1 0 0.959328 -0.682501 -1.218229 13 6 0 -2.148613 -1.371402 0.014182 14 1 0 -2.488342 -0.337904 0.041731 15 1 0 -2.500541 -1.869791 -0.888972 16 1 0 -2.497203 -1.905283 0.898727 17 8 0 -0.646213 0.610852 1.139900 18 1 0 -0.353070 1.116614 1.910262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.501184 0.000000 3 H 2.103167 1.095624 0.000000 4 H 2.103473 1.095637 1.803362 0.000000 5 C 1.507421 2.438891 2.627237 2.627143 0.000000 6 H 2.131103 2.664348 2.380476 2.981741 1.090584 7 H 2.117155 3.380648 3.617783 3.618193 1.089334 8 H 2.130814 2.664478 2.982642 2.380521 1.090543 9 C 1.511799 2.459225 3.395220 2.659838 2.473770 10 H 2.124866 3.398394 4.206340 3.648896 2.703586 11 H 2.125521 2.670268 3.665079 3.001217 3.410314 12 H 2.129447 2.685719 3.672342 2.419182 2.681817 13 C 1.511760 2.458538 2.657994 3.394921 2.473739 14 H 2.124932 2.668132 2.997623 3.663664 3.409880 15 H 2.124798 3.397874 3.647578 4.206388 2.704241 16 H 2.128995 2.684923 2.416994 3.671242 2.680555 17 O 2.291016 1.400532 2.093713 2.093791 3.626988 18 H 3.152569 1.938049 2.373301 2.372955 4.354831 6 7 8 9 10 6 H 0.000000 7 H 1.785947 0.000000 8 H 1.789268 1.786238 0.000000 9 C 3.418467 2.689272 2.694888 0.000000 10 H 3.694473 2.459240 3.049047 1.089922 0.000000 11 H 4.233009 3.683883 3.676949 1.088312 1.792152 12 H 3.679032 3.015901 2.440897 1.090408 1.787912 13 C 2.695204 2.689036 3.418232 2.471313 2.682838 14 H 3.676540 3.683887 4.232197 2.693952 3.031786 15 H 3.050344 2.459740 3.694775 2.682065 2.430941 16 H 2.439896 3.014072 3.677809 3.413339 3.672709 17 O 3.925444 4.401985 3.925190 2.730360 3.703159 18 H 4.535704 5.223752 4.535471 3.607036 4.622922 11 12 13 14 15 11 H 0.000000 12 H 1.786212 0.000000 13 C 2.693704 3.413608 0.000000 14 H 2.457137 3.686825 1.088252 0.000000 15 H 3.029756 3.672705 1.089923 1.792494 0.000000 16 H 3.687095 4.233711 1.090396 1.786392 1.788054 17 O 2.346887 3.132299 2.730161 2.345113 3.702492 18 H 3.190386 3.840138 3.606843 3.188482 4.622333 16 17 18 16 H 0.000000 17 O 3.132932 0.000000 18 H 3.840882 0.967050 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5846236 2.7782858 2.7731534 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.0792192121 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.55D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.008019 -0.006679 -0.016672 Rot= 0.999997 0.002082 0.000747 -0.001295 Ang= 0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392527377 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0095 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 7 0.000144467 -0.006065710 -0.003290545 2 6 -0.004889043 0.011441793 -0.001380012 3 1 0.000693994 -0.000387286 0.000942605 4 1 0.000719042 -0.000389555 0.000928326 5 6 -0.001041323 0.000307434 -0.001546511 6 1 -0.000165240 0.000001417 -0.000205926 7 1 0.000398866 -0.001051569 0.000042964 8 1 -0.000105794 0.000035613 -0.000246044 9 6 -0.000550537 0.000144799 -0.001960935 10 1 0.000170394 -0.000311827 0.000178150 11 1 0.000278132 -0.000785533 0.000011157 12 1 0.000076121 -0.000320777 -0.000001752 13 6 -0.001524086 -0.000170762 -0.001406938 14 1 0.000256086 -0.000785583 -0.000006351 15 1 0.000236999 -0.000300783 0.000151450 16 1 0.000118380 -0.000300794 -0.000026610 17 8 0.006295391 -0.004218186 0.007818254 18 1 -0.001111849 0.003157307 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.011441793 RMS 0.002555200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012497538 RMS 0.002198528 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.98D-03 DEPred=-2.84D-03 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 5.0454D-01 5.6409D-01 Trust test= 6.98D-01 RLast= 1.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00245 0.00246 0.00247 0.01295 Eigenvalues --- 0.04699 0.04725 0.04879 0.05779 0.05852 Eigenvalues --- 0.05872 0.05885 0.05891 0.05898 0.05904 Eigenvalues --- 0.06186 0.10357 0.13205 0.14296 0.14414 Eigenvalues --- 0.15843 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16382 Eigenvalues --- 0.26867 0.31236 0.31414 0.31417 0.33606 Eigenvalues --- 0.34761 0.34778 0.34779 0.34781 0.34781 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34783 Eigenvalues --- 0.36123 0.42415 0.55104 RFO step: Lambda=-9.70126658D-04 EMin= 2.44978201D-03 Quartic linear search produced a step of -0.21650. Iteration 1 RMS(Cart)= 0.02317170 RMS(Int)= 0.00027385 Iteration 2 RMS(Cart)= 0.00026636 RMS(Int)= 0.00018679 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83683 0.01182 0.00333 0.02328 0.02661 2.86344 R2 2.84861 0.00034 0.00080 -0.00060 0.00020 2.84881 R3 2.85689 0.00082 -0.00101 0.00388 0.00287 2.85976 R4 2.85681 0.00090 -0.00098 0.00401 0.00302 2.85984 R5 2.07043 0.00070 -0.00219 0.00554 0.00334 2.07377 R6 2.07045 0.00070 -0.00219 0.00554 0.00334 2.07380 R7 2.64662 -0.00344 0.01206 -0.02825 -0.01620 2.63043 R8 2.06091 -0.00011 -0.00012 -0.00004 -0.00016 2.06075 R9 2.05854 0.00031 0.00039 -0.00001 0.00038 2.05893 R10 2.06083 -0.00011 -0.00012 -0.00002 -0.00014 2.06069 R11 2.05965 -0.00006 0.00014 -0.00038 -0.00024 2.05941 R12 2.05661 -0.00083 0.00082 -0.00335 -0.00253 2.05408 R13 2.06057 0.00008 -0.00005 0.00029 0.00023 2.06080 R14 2.05650 -0.00083 0.00082 -0.00333 -0.00251 2.05398 R15 2.05966 -0.00006 0.00014 -0.00039 -0.00026 2.05940 R16 2.06055 0.00009 -0.00005 0.00029 0.00024 2.06079 R17 1.82746 0.00131 -0.00288 0.00700 0.00412 1.83158 A1 1.89048 0.00011 0.00440 -0.00702 -0.00256 1.88792 A2 1.90963 0.00065 0.00024 0.01002 0.01022 1.91985 A3 1.90888 0.00067 0.00032 0.01010 0.01038 1.91926 A4 1.92052 -0.00066 -0.00210 -0.00664 -0.00874 1.91178 A5 1.92052 -0.00065 -0.00211 -0.00642 -0.00852 1.91200 A6 1.91360 -0.00010 -0.00071 0.00010 -0.00074 1.91286 A7 1.86993 -0.00264 0.00661 -0.02017 -0.01392 1.85601 A8 1.87032 -0.00265 0.00660 -0.02028 -0.01403 1.85629 A9 1.81918 0.01250 0.01755 0.01591 0.03341 1.85258 A10 1.93327 0.00033 -0.00273 -0.01102 -0.01336 1.91991 A11 1.98025 -0.00338 -0.01290 0.01621 0.00398 1.98423 A12 1.98035 -0.00339 -0.01294 0.01611 0.00385 1.98419 A13 1.90545 -0.00026 -0.00103 0.00060 -0.00043 1.90503 A14 1.88768 0.00163 0.00282 0.00281 0.00562 1.89331 A15 1.90510 -0.00029 -0.00103 0.00045 -0.00058 1.90452 A16 1.92028 -0.00062 -0.00001 -0.00277 -0.00278 1.91750 A17 1.92401 0.00017 -0.00071 0.00178 0.00108 1.92509 A18 1.92080 -0.00061 -0.00001 -0.00279 -0.00280 1.91800 A19 1.89238 -0.00035 0.00175 -0.00531 -0.00356 1.88882 A20 1.89488 0.00014 0.00116 -0.00068 0.00049 1.89537 A21 1.89812 -0.00024 0.00059 -0.00274 -0.00216 1.89596 A22 1.93248 0.00023 -0.00256 0.00692 0.00437 1.93685 A23 1.92289 0.00003 -0.00048 -0.00068 -0.00117 1.92172 A24 1.92228 0.00017 -0.00037 0.00220 0.00183 1.92411 A25 1.89419 0.00018 0.00125 -0.00060 0.00065 1.89484 A26 1.89233 -0.00035 0.00172 -0.00531 -0.00359 1.88874 A27 1.89757 -0.00024 0.00059 -0.00275 -0.00216 1.89540 A28 1.93311 0.00022 -0.00261 0.00697 0.00437 1.93748 A29 1.92266 0.00015 -0.00035 0.00212 0.00177 1.92444 A30 1.92313 0.00003 -0.00050 -0.00072 -0.00123 1.92190 A31 1.89363 0.00563 0.00379 0.02023 0.02402 1.91765 D1 -1.03823 0.00118 -0.00213 0.01534 0.01300 -1.02523 D2 1.03732 -0.00121 0.00200 -0.01871 -0.01650 1.02082 D3 3.14129 -0.00002 -0.00008 -0.00176 -0.00185 3.13944 D4 -3.13187 0.00153 -0.00237 0.02171 0.01916 -3.11271 D5 -1.05632 -0.00085 0.00175 -0.01234 -0.01034 -1.06666 D6 1.04765 0.00033 -0.00033 0.00460 0.00431 1.05196 D7 1.05497 0.00085 -0.00184 0.00929 0.00719 1.06216 D8 3.13052 -0.00154 0.00228 -0.02476 -0.02231 3.10822 D9 -1.04869 -0.00035 0.00020 -0.00782 -0.00766 -1.05635 D10 1.05164 -0.00005 -0.00105 0.00131 0.00026 1.05190 D11 3.14091 0.00001 0.00001 -0.00004 -0.00003 3.14088 D12 -1.05258 0.00007 0.00105 -0.00150 -0.00044 -1.05302 D13 3.13845 0.00042 0.00067 0.00533 0.00600 -3.13874 D14 -1.05546 0.00048 0.00172 0.00398 0.00570 -1.04976 D15 1.03423 0.00054 0.00277 0.00253 0.00529 1.03953 D16 -1.03426 -0.00055 -0.00285 -0.00295 -0.00580 -1.04007 D17 1.05501 -0.00049 -0.00179 -0.00430 -0.00610 1.04891 D18 -3.13848 -0.00043 -0.00075 -0.00576 -0.00650 3.13820 D19 -3.13392 -0.00050 -0.00161 0.01426 0.01266 -3.12127 D20 -1.03332 -0.00034 -0.00298 0.01911 0.01612 -1.01720 D21 1.05833 -0.00020 -0.00240 0.01976 0.01736 1.07569 D22 1.07414 -0.00063 -0.00586 0.02074 0.01489 1.08903 D23 -3.10844 -0.00048 -0.00724 0.02558 0.01835 -3.09009 D24 -1.01679 -0.00033 -0.00665 0.02624 0.01959 -0.99720 D25 -1.04048 0.00066 -0.00151 0.03287 0.03136 -1.00911 D26 1.06012 0.00082 -0.00288 0.03771 0.03483 1.09495 D27 -3.13141 0.00096 -0.00230 0.03837 0.03607 -3.09534 D28 1.03193 0.00034 0.00321 -0.01925 -0.01603 1.01589 D29 3.13285 0.00050 0.00181 -0.01430 -0.01249 3.12036 D30 -1.05946 0.00019 0.00255 -0.01985 -0.01729 -1.07675 D31 3.10659 0.00049 0.00751 -0.02553 -0.01803 3.08856 D32 -1.07567 0.00065 0.00611 -0.02058 -0.01449 -1.09016 D33 1.01520 0.00034 0.00685 -0.02613 -0.01929 0.99591 D34 -1.06198 -0.00081 0.00316 -0.03780 -0.03464 -1.09662 D35 1.03895 -0.00065 0.00175 -0.03285 -0.03110 1.00785 D36 3.12982 -0.00096 0.00250 -0.03840 -0.03589 3.09393 D37 -3.14123 0.00001 -0.00006 0.00037 0.00030 -3.14093 D38 1.11391 -0.00276 -0.01168 0.00680 -0.00571 1.10820 D39 -1.11267 0.00275 0.01152 -0.00624 0.00612 -1.10654 Item Value Threshold Converged? Maximum Force 0.012498 0.000450 NO RMS Force 0.002199 0.000300 NO Maximum Displacement 0.090107 0.001800 NO RMS Displacement 0.023062 0.001200 NO Predicted change in Energy=-6.408323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.642029 -1.371307 0.003621 2 6 0 -0.131181 -0.668033 1.244780 3 1 0 -0.506151 -1.242292 2.101457 4 1 0 0.963936 -0.726150 1.204294 5 6 0 -0.129407 -2.788882 0.021954 6 1 0 -0.499957 -3.291749 0.915829 7 1 0 -0.494572 -3.299687 -0.868451 8 1 0 0.960966 -2.774459 0.020542 9 6 0 -0.136004 -0.666161 -1.236072 10 1 0 -0.536367 -1.181736 -2.108734 11 1 0 -0.470366 0.367719 -1.207630 12 1 0 0.953618 -0.710330 -1.241714 13 6 0 -2.155361 -1.380065 0.000594 14 1 0 -2.507472 -0.352590 0.041970 15 1 0 -2.491375 -1.871781 -0.912066 16 1 0 -2.501717 -1.933451 0.874117 17 8 0 -0.624793 0.632040 1.183842 18 1 0 -0.327643 1.133910 1.957944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.515267 0.000000 3 H 2.106187 1.097393 0.000000 4 H 2.106410 1.097406 1.797905 0.000000 5 C 1.507527 2.448123 2.618818 2.616904 0.000000 6 H 2.130823 2.669849 2.367706 2.967911 1.090502 7 H 2.121534 3.394614 3.612944 3.612010 1.089537 8 H 2.130426 2.669939 2.971561 2.365766 1.090469 9 C 1.513318 2.480857 3.407057 2.677471 2.467513 10 H 2.123476 3.416742 4.210736 3.665327 2.699698 11 H 2.126219 2.683681 3.680146 3.011835 3.404740 12 H 2.129281 2.713159 3.686557 2.446080 2.662738 13 C 1.513360 2.480381 2.674415 3.406833 2.467734 14 H 2.125825 2.681980 3.006383 3.679840 3.404572 15 H 2.123450 3.416359 3.663153 4.210775 2.700438 16 H 2.128899 2.712585 2.442611 3.684745 2.661917 17 O 2.325213 1.391962 2.090267 2.090254 3.646656 18 H 3.192856 1.947871 2.387216 2.386627 4.379001 6 7 8 9 10 6 H 0.000000 7 H 1.784306 0.000000 8 H 1.789811 1.784591 0.000000 9 C 3.414214 2.683129 2.688372 0.000000 10 H 3.688017 2.454744 3.051654 1.089793 0.000000 11 H 4.231035 3.683137 3.664751 1.086974 1.793643 12 H 3.664914 2.990209 2.419498 1.090531 1.787177 13 C 2.689340 2.682985 3.414121 2.473217 2.666410 14 H 3.665024 3.683207 4.230363 2.712117 3.032865 15 H 3.053401 2.455207 3.688258 2.665759 2.393791 16 H 2.419454 2.988608 3.664159 3.414018 3.650353 17 O 3.934913 4.437042 3.933464 2.789305 3.760141 18 H 4.549963 5.260529 4.548559 3.671338 4.684406 11 12 13 14 15 11 H 0.000000 12 H 1.786359 0.000000 13 C 2.711782 3.414326 0.000000 14 H 2.496026 3.708768 1.086922 0.000000 15 H 3.031038 3.650426 1.089788 1.793985 0.000000 16 H 3.708832 4.232269 1.090523 1.786511 1.787276 17 O 2.410985 3.190087 2.791287 2.412021 3.761127 18 H 3.260105 3.909049 3.673125 3.260720 4.685389 16 17 18 16 H 0.000000 17 O 3.193825 0.000000 18 H 3.912798 0.969230 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5664191 2.7346083 2.7245999 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9472880816 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.60D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.003836 0.009030 0.010532 Rot= 0.999999 -0.000933 -0.000382 0.000640 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393158400 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0096 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 7 -0.000305197 -0.002471951 -0.001927598 2 6 -0.001185976 0.003598944 0.000086856 3 1 0.000236630 0.000298240 0.000276381 4 1 0.000006189 0.000213729 0.000418783 5 6 -0.000198399 0.000261492 -0.000188055 6 1 0.000061205 -0.000077217 -0.000082837 7 1 0.000058364 -0.000311654 -0.000072477 8 1 -0.000049318 -0.000102609 -0.000024692 9 6 -0.000030212 -0.000304143 0.000735498 10 1 0.000111061 0.000202727 -0.000052859 11 1 -0.000320497 0.000484808 -0.000025190 12 1 0.000007107 0.000087358 0.000007840 13 6 0.000799166 -0.000046569 0.000247690 14 1 -0.000141351 0.000563267 -0.000121464 15 1 -0.000193422 0.000099499 0.000134653 16 1 -0.000057127 0.000100837 0.000044225 17 8 0.002002621 -0.002377318 0.001981478 18 1 -0.000800844 -0.000219440 -0.001438232 ------------------------------------------------------------------- Cartesian Forces: Max 0.003598944 RMS 0.000897790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002874802 RMS 0.000491661 Search for a local minimum. Step number 3 out of a maximum of 97 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= -6.31D-04 DEPred=-6.41D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.4853D-01 3.7821D-01 Trust test= 9.85D-01 RLast= 1.26D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00245 0.00246 0.00250 0.01295 Eigenvalues --- 0.04774 0.04891 0.05106 0.05640 0.05776 Eigenvalues --- 0.05873 0.05881 0.05890 0.05930 0.05957 Eigenvalues --- 0.06325 0.10248 0.13354 0.14277 0.14573 Eigenvalues --- 0.15405 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16057 0.16206 Eigenvalues --- 0.26144 0.30134 0.31417 0.31430 0.31521 Eigenvalues --- 0.34766 0.34779 0.34780 0.34781 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34783 0.34882 Eigenvalues --- 0.35001 0.43608 0.56197 RFO step: Lambda=-1.24724456D-04 EMin= 2.44967109D-03 Quartic linear search produced a step of 0.00489. Iteration 1 RMS(Cart)= 0.00937357 RMS(Int)= 0.00006028 Iteration 2 RMS(Cart)= 0.00006703 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86344 0.00188 0.00013 0.00839 0.00852 2.87196 R2 2.84881 0.00017 0.00000 0.00044 0.00044 2.84925 R3 2.85976 -0.00040 0.00001 -0.00082 -0.00081 2.85895 R4 2.85984 -0.00041 0.00001 -0.00084 -0.00083 2.85901 R5 2.07377 -0.00002 0.00002 0.00064 0.00065 2.07442 R6 2.07380 -0.00002 0.00002 0.00063 0.00065 2.07444 R7 2.63043 -0.00287 -0.00008 -0.01062 -0.01070 2.61973 R8 2.06075 -0.00005 0.00000 -0.00015 -0.00015 2.06060 R9 2.05893 0.00019 0.00000 0.00052 0.00052 2.05945 R10 2.06069 -0.00005 0.00000 -0.00015 -0.00015 2.06054 R11 2.05941 -0.00010 0.00000 -0.00032 -0.00032 2.05909 R12 2.05408 0.00056 -0.00001 0.00121 0.00120 2.05529 R13 2.06080 0.00001 0.00000 0.00005 0.00005 2.06086 R14 2.05398 0.00057 -0.00001 0.00126 0.00125 2.05523 R15 2.05940 -0.00010 0.00000 -0.00033 -0.00033 2.05907 R16 2.06079 0.00000 0.00000 0.00004 0.00004 2.06083 R17 1.83158 -0.00151 0.00002 -0.00185 -0.00183 1.82975 A1 1.88792 0.00055 -0.00001 0.00602 0.00602 1.89394 A2 1.91985 -0.00040 0.00005 -0.00552 -0.00550 1.91435 A3 1.91926 -0.00045 0.00005 -0.00587 -0.00585 1.91341 A4 1.91178 0.00006 -0.00004 0.00364 0.00361 1.91539 A5 1.91200 0.00011 -0.00004 0.00398 0.00395 1.91594 A6 1.91286 0.00014 0.00000 -0.00209 -0.00213 1.91073 A7 1.85601 0.00050 -0.00007 0.00145 0.00138 1.85739 A8 1.85629 0.00051 -0.00007 0.00167 0.00160 1.85789 A9 1.85258 -0.00040 0.00016 -0.00049 -0.00033 1.85226 A10 1.91991 -0.00028 -0.00007 -0.00319 -0.00326 1.91665 A11 1.98423 -0.00013 0.00002 0.00022 0.00024 1.98447 A12 1.98419 -0.00010 0.00002 0.00068 0.00070 1.98490 A13 1.90503 0.00009 0.00000 0.00063 0.00062 1.90565 A14 1.89331 0.00036 0.00003 0.00252 0.00254 1.89585 A15 1.90452 0.00007 0.00000 0.00045 0.00045 1.90496 A16 1.91750 -0.00020 -0.00001 -0.00146 -0.00147 1.91603 A17 1.92509 -0.00010 0.00001 -0.00061 -0.00061 1.92448 A18 1.91800 -0.00020 -0.00001 -0.00144 -0.00145 1.91655 A19 1.88882 0.00033 -0.00002 0.00153 0.00151 1.89033 A20 1.89537 -0.00014 0.00000 -0.00132 -0.00132 1.89405 A21 1.89596 0.00004 -0.00001 0.00012 0.00011 1.89607 A22 1.93685 -0.00014 0.00002 -0.00047 -0.00045 1.93640 A23 1.92172 -0.00010 -0.00001 0.00000 -0.00001 1.92171 A24 1.92411 0.00002 0.00001 0.00017 0.00018 1.92429 A25 1.89484 -0.00017 0.00000 -0.00154 -0.00154 1.89330 A26 1.88874 0.00036 -0.00002 0.00175 0.00173 1.89047 A27 1.89540 0.00007 -0.00001 0.00035 0.00034 1.89574 A28 1.93748 -0.00015 0.00002 -0.00049 -0.00046 1.93701 A29 1.92444 0.00000 0.00001 -0.00008 -0.00007 1.92436 A30 1.92190 -0.00011 -0.00001 0.00004 0.00003 1.92193 A31 1.91765 0.00128 0.00012 0.01004 0.01016 1.92780 D1 -1.02523 -0.00009 0.00006 0.00409 0.00415 -1.02108 D2 1.02082 0.00007 -0.00008 0.00192 0.00184 1.02266 D3 3.13944 0.00001 -0.00001 0.00333 0.00332 -3.14042 D4 -3.11271 -0.00026 0.00009 -0.00075 -0.00064 -3.11336 D5 -1.06666 -0.00010 -0.00005 -0.00291 -0.00295 -1.06961 D6 1.05196 -0.00016 0.00002 -0.00151 -0.00148 1.05049 D7 1.06216 0.00011 0.00004 0.00913 0.00915 1.07131 D8 3.10822 0.00028 -0.00011 0.00696 0.00684 3.11506 D9 -1.05635 0.00021 -0.00004 0.00837 0.00832 -1.04803 D10 1.05190 -0.00003 0.00000 -0.00125 -0.00124 1.05065 D11 3.14088 -0.00001 0.00000 -0.00116 -0.00116 3.13972 D12 -1.05302 0.00000 0.00000 -0.00115 -0.00116 -1.05418 D13 -3.13874 -0.00015 0.00003 -0.00220 -0.00217 -3.14091 D14 -1.04976 -0.00013 0.00003 -0.00212 -0.00208 -1.05184 D15 1.03953 -0.00012 0.00003 -0.00211 -0.00208 1.03745 D16 -1.04007 0.00013 -0.00003 -0.00006 -0.00009 -1.04016 D17 1.04891 0.00014 -0.00003 0.00003 -0.00001 1.04891 D18 3.13820 0.00015 -0.00003 0.00003 0.00000 3.13820 D19 -3.12127 0.00041 0.00006 -0.00736 -0.00730 -3.12857 D20 -1.01720 0.00035 0.00008 -0.00780 -0.00773 -1.02493 D21 1.07569 0.00031 0.00008 -0.00830 -0.00822 1.06747 D22 1.08903 -0.00006 0.00007 -0.01362 -0.01354 1.07549 D23 -3.09009 -0.00012 0.00009 -0.01406 -0.01397 -3.10406 D24 -0.99720 -0.00016 0.00010 -0.01456 -0.01446 -1.01166 D25 -1.00911 -0.00032 0.00015 -0.01947 -0.01931 -1.02843 D26 1.09495 -0.00038 0.00017 -0.01991 -0.01974 1.07522 D27 -3.09534 -0.00042 0.00018 -0.02041 -0.02023 -3.11557 D28 1.01589 -0.00034 -0.00008 0.00985 0.00977 1.02567 D29 3.12036 -0.00040 -0.00006 0.00939 0.00933 3.12970 D30 -1.07675 -0.00029 -0.00008 0.01064 0.01056 -1.06619 D31 3.08856 0.00013 -0.00009 0.01609 0.01600 3.10456 D32 -1.09016 0.00007 -0.00007 0.01563 0.01556 -1.07460 D33 0.99591 0.00018 -0.00009 0.01688 0.01679 1.01270 D34 -1.09662 0.00036 -0.00017 0.02173 0.02156 -1.07505 D35 1.00785 0.00030 -0.00015 0.02128 0.02112 1.02898 D36 3.09393 0.00041 -0.00018 0.02253 0.02235 3.11627 D37 -3.14093 -0.00001 0.00000 -0.00015 -0.00015 -3.14108 D38 1.10820 -0.00030 -0.00003 -0.00173 -0.00176 1.10644 D39 -1.10654 0.00031 0.00003 0.00194 0.00197 -1.10457 Item Value Threshold Converged? Maximum Force 0.002875 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.034685 0.001800 NO RMS Displacement 0.009381 0.001200 NO Predicted change in Energy=-6.268797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.640496 -1.376716 0.002397 2 6 0 -0.130238 -0.667437 1.245889 3 1 0 -0.501155 -1.241582 2.104845 4 1 0 0.965481 -0.721745 1.207155 5 6 0 -0.130272 -2.795446 0.017098 6 1 0 -0.499640 -3.299860 0.910493 7 1 0 -0.496775 -3.306359 -0.873034 8 1 0 0.960048 -2.783434 0.013706 9 6 0 -0.135854 -0.664891 -1.233514 10 1 0 -0.524920 -1.182834 -2.109663 11 1 0 -0.483091 0.365399 -1.204808 12 1 0 0.954259 -0.696037 -1.232954 13 6 0 -2.153419 -1.376820 0.002082 14 1 0 -2.498196 -0.345701 0.029598 15 1 0 -2.495616 -1.878643 -0.902535 16 1 0 -2.501726 -1.915096 0.884252 17 8 0 -0.627222 0.625197 1.183129 18 1 0 -0.337044 1.137003 1.952145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.519775 0.000000 3 H 2.111390 1.097738 0.000000 4 H 2.111775 1.097748 1.796413 0.000000 5 C 1.507760 2.457306 2.628828 2.630048 0.000000 6 H 2.131422 2.679291 2.379703 2.980145 1.090422 7 H 2.123806 3.404129 3.623684 3.625687 1.089812 8 H 2.130897 2.680381 2.980819 2.382207 1.090392 9 C 1.512890 2.479411 3.407442 2.678252 2.470491 10 H 2.124087 3.417768 4.214985 3.665403 2.698032 11 H 2.125344 2.682755 3.679201 3.016257 3.407122 12 H 2.129004 2.705849 3.681950 2.440270 2.673268 13 C 1.512923 2.478617 2.677662 3.407178 2.471002 14 H 2.124802 2.681437 3.016194 3.677650 3.407121 15 H 2.124218 3.417274 3.664431 4.215258 2.698352 16 H 2.128779 2.703958 2.438391 3.681016 2.674091 17 O 2.324212 1.386302 2.085742 2.086033 3.647930 18 H 3.195682 1.948734 2.389125 2.388833 4.387632 6 7 8 9 10 6 H 0.000000 7 H 1.783542 0.000000 8 H 1.789305 1.783842 0.000000 9 C 3.416456 2.690272 2.691614 0.000000 10 H 3.688331 2.457520 3.045612 1.089621 0.000000 11 H 4.231891 3.686742 3.671863 1.087610 1.793750 12 H 3.672613 3.008127 2.431342 1.090558 1.787054 13 C 2.694120 2.689501 3.416486 2.470650 2.673782 14 H 3.673862 3.685909 4.231105 2.697777 3.028375 15 H 3.048090 2.456543 3.687785 2.674176 2.413493 16 H 2.434463 3.007240 3.673655 3.412521 3.661625 17 O 3.936582 4.438688 3.937733 2.783152 3.757915 18 H 4.560397 5.267885 4.561778 3.665477 4.681370 11 12 13 14 15 11 H 0.000000 12 H 1.787012 0.000000 13 C 2.698501 3.412689 0.000000 14 H 2.467808 3.692726 1.087582 0.000000 15 H 3.029414 3.661881 1.089614 1.794099 0.000000 16 H 3.693199 4.232316 1.090542 1.787022 1.787170 17 O 2.406348 3.175563 2.780687 2.402878 3.756342 18 H 3.253160 3.895170 3.663504 3.250411 4.680037 16 17 18 16 H 0.000000 17 O 3.171148 0.000000 18 H 3.891214 0.968263 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5728348 2.7354846 2.7247397 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9954308045 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000353 -0.003097 0.001110 Rot= 1.000000 -0.000371 0.000018 0.000057 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393218087 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0096 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 7 -0.000180572 -0.000763694 -0.000716466 2 6 0.000318871 -0.000230917 0.000443065 3 1 0.000042762 -0.000059486 -0.000095342 4 1 -0.000065469 -0.000088607 -0.000034519 5 6 -0.000138871 0.000589739 0.000101300 6 1 -0.000019519 0.000047841 0.000069761 7 1 -0.000066613 0.000113782 -0.000055949 8 1 0.000043515 0.000063077 0.000044461 9 6 0.000089963 -0.000231949 0.000504463 10 1 -0.000038661 0.000074402 -0.000118964 11 1 -0.000004920 0.000063459 -0.000120881 12 1 -0.000008670 0.000041138 -0.000071175 13 6 0.000455186 -0.000074259 0.000249544 14 1 -0.000129142 -0.000016013 -0.000031053 15 1 -0.000096328 0.000032498 -0.000069723 16 1 -0.000057920 0.000009683 -0.000017710 17 8 0.000103912 0.000800092 0.000557030 18 1 -0.000247527 -0.000370785 -0.000637842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800092 RMS 0.000277662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000826052 RMS 0.000149842 Search for a local minimum. Step number 4 out of a maximum of 97 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= -5.97D-05 DEPred=-6.27D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 7.19D-02 DXNew= 8.4853D-01 2.1555D-01 Trust test= 9.52D-01 RLast= 7.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00245 0.00258 0.01295 Eigenvalues --- 0.04768 0.04845 0.05123 0.05639 0.05770 Eigenvalues --- 0.05855 0.05894 0.05898 0.05921 0.05928 Eigenvalues --- 0.06332 0.10132 0.13356 0.14300 0.14556 Eigenvalues --- 0.15203 0.15968 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16055 0.16498 Eigenvalues --- 0.25297 0.29742 0.31417 0.31482 0.34091 Eigenvalues --- 0.34700 0.34776 0.34779 0.34780 0.34781 Eigenvalues --- 0.34782 0.34782 0.34782 0.34783 0.34899 Eigenvalues --- 0.35404 0.43528 0.55544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.45354164D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95575 0.04425 Iteration 1 RMS(Cart)= 0.00255195 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87196 0.00026 -0.00038 0.00172 0.00134 2.87330 R2 2.84925 -0.00083 -0.00002 -0.00245 -0.00247 2.84678 R3 2.85895 -0.00017 0.00004 -0.00059 -0.00056 2.85839 R4 2.85901 -0.00017 0.00004 -0.00060 -0.00056 2.85845 R5 2.07442 -0.00006 -0.00003 -0.00010 -0.00013 2.07430 R6 2.07444 -0.00006 -0.00003 -0.00011 -0.00014 2.07430 R7 2.61973 0.00046 0.00047 0.00008 0.00055 2.62028 R8 2.06060 0.00004 0.00001 0.00010 0.00011 2.06071 R9 2.05945 0.00001 -0.00002 0.00009 0.00007 2.05952 R10 2.06054 0.00004 0.00001 0.00010 0.00011 2.06065 R11 2.05909 0.00007 0.00001 0.00017 0.00018 2.05927 R12 2.05529 0.00006 -0.00005 0.00027 0.00022 2.05550 R13 2.06086 -0.00001 0.00000 -0.00002 -0.00002 2.06084 R14 2.05523 0.00003 -0.00006 0.00019 0.00013 2.05537 R15 2.05907 0.00007 0.00001 0.00017 0.00019 2.05926 R16 2.06083 0.00000 0.00000 0.00000 -0.00001 2.06082 R17 1.82975 -0.00078 0.00008 -0.00152 -0.00144 1.82832 A1 1.89394 -0.00007 -0.00027 -0.00077 -0.00104 1.89290 A2 1.91435 -0.00003 0.00024 -0.00080 -0.00056 1.91379 A3 1.91341 0.00002 0.00026 -0.00050 -0.00024 1.91317 A4 1.91539 0.00003 -0.00016 0.00058 0.00042 1.91581 A5 1.91594 -0.00001 -0.00017 0.00040 0.00022 1.91617 A6 1.91073 0.00006 0.00009 0.00107 0.00116 1.91189 A7 1.85739 -0.00005 -0.00006 -0.00036 -0.00042 1.85697 A8 1.85789 -0.00006 -0.00007 -0.00061 -0.00068 1.85721 A9 1.85226 -0.00007 0.00001 -0.00011 -0.00009 1.85217 A10 1.91665 0.00000 0.00014 -0.00052 -0.00037 1.91628 A11 1.98447 0.00010 -0.00001 0.00099 0.00098 1.98545 A12 1.98490 0.00006 -0.00003 0.00045 0.00042 1.98532 A13 1.90565 -0.00006 -0.00003 -0.00035 -0.00038 1.90527 A14 1.89585 -0.00018 -0.00011 -0.00073 -0.00084 1.89501 A15 1.90496 -0.00005 -0.00002 -0.00026 -0.00028 1.90468 A16 1.91603 0.00012 0.00007 0.00059 0.00065 1.91668 A17 1.92448 0.00005 0.00003 0.00013 0.00016 1.92464 A18 1.91655 0.00012 0.00006 0.00060 0.00066 1.91721 A19 1.89033 0.00011 -0.00007 0.00071 0.00065 1.89097 A20 1.89405 0.00013 0.00006 0.00056 0.00061 1.89466 A21 1.89607 0.00009 0.00000 0.00066 0.00065 1.89672 A22 1.93640 -0.00014 0.00002 -0.00118 -0.00116 1.93524 A23 1.92171 -0.00007 0.00000 -0.00029 -0.00029 1.92142 A24 1.92429 -0.00009 -0.00001 -0.00038 -0.00039 1.92390 A25 1.89330 0.00015 0.00007 0.00075 0.00082 1.89412 A26 1.89047 0.00007 -0.00008 0.00050 0.00042 1.89089 A27 1.89574 0.00006 -0.00001 0.00050 0.00049 1.89623 A28 1.93701 -0.00013 0.00002 -0.00104 -0.00102 1.93600 A29 1.92436 -0.00009 0.00000 -0.00039 -0.00039 1.92397 A30 1.92193 -0.00005 0.00000 -0.00026 -0.00026 1.92167 A31 1.92780 0.00009 -0.00045 0.00159 0.00114 1.92894 D1 -1.02108 0.00003 -0.00018 -0.00363 -0.00382 -1.02490 D2 1.02266 -0.00003 -0.00008 -0.00469 -0.00477 1.01789 D3 -3.14042 -0.00002 -0.00015 -0.00454 -0.00469 3.13807 D4 -3.11336 0.00006 0.00003 -0.00340 -0.00337 -3.11672 D5 -1.06961 0.00000 0.00013 -0.00446 -0.00433 -1.07394 D6 1.05049 0.00000 0.00007 -0.00431 -0.00424 1.04625 D7 1.07131 -0.00001 -0.00040 -0.00390 -0.00431 1.06701 D8 3.11506 -0.00007 -0.00030 -0.00496 -0.00526 3.10979 D9 -1.04803 -0.00007 -0.00037 -0.00481 -0.00518 -1.05321 D10 1.05065 0.00001 0.00006 0.00174 0.00179 1.05244 D11 3.13972 0.00001 0.00005 0.00181 0.00186 3.14158 D12 -1.05418 0.00002 0.00005 0.00195 0.00200 -1.05218 D13 -3.14091 -0.00005 0.00010 0.00064 0.00073 -3.14018 D14 -1.05184 -0.00005 0.00009 0.00071 0.00080 -1.05104 D15 1.03745 -0.00004 0.00009 0.00085 0.00094 1.03839 D16 -1.04016 0.00004 0.00000 0.00257 0.00257 -1.03759 D17 1.04891 0.00004 0.00000 0.00264 0.00264 1.05155 D18 3.13820 0.00005 0.00000 0.00278 0.00278 3.14098 D19 -3.12857 -0.00002 0.00032 0.00113 0.00146 -3.12711 D20 -1.02493 -0.00006 0.00034 0.00045 0.00079 -1.02414 D21 1.06747 -0.00004 0.00036 0.00070 0.00106 1.06853 D22 1.07549 0.00007 0.00060 0.00221 0.00281 1.07830 D23 -3.10406 0.00003 0.00062 0.00153 0.00214 -3.10191 D24 -1.01166 0.00005 0.00064 0.00177 0.00241 -1.00924 D25 -1.02843 0.00003 0.00085 0.00069 0.00154 -1.02688 D26 1.07522 -0.00001 0.00087 0.00000 0.00088 1.07609 D27 -3.11557 0.00000 0.00090 0.00025 0.00115 -3.11442 D28 1.02567 0.00004 -0.00043 -0.00078 -0.00121 1.02446 D29 3.12970 0.00001 -0.00041 -0.00130 -0.00171 3.12798 D30 -1.06619 0.00002 -0.00047 -0.00103 -0.00150 -1.06769 D31 3.10456 -0.00004 -0.00071 -0.00178 -0.00248 3.10207 D32 -1.07460 -0.00007 -0.00069 -0.00230 -0.00299 -1.07759 D33 1.01270 -0.00006 -0.00074 -0.00203 -0.00278 1.00992 D34 -1.07505 0.00003 -0.00095 -0.00014 -0.00110 -1.07615 D35 1.02898 0.00000 -0.00093 -0.00067 -0.00160 1.02737 D36 3.11627 0.00001 -0.00099 -0.00040 -0.00139 3.11488 D37 -3.14108 0.00002 0.00001 0.00058 0.00059 -3.14049 D38 1.10644 0.00007 0.00008 0.00055 0.00063 1.10707 D39 -1.10457 -0.00007 -0.00009 0.00002 -0.00007 -1.10464 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.008928 0.001800 NO RMS Displacement 0.002552 0.001200 NO Predicted change in Energy=-3.661692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.641091 -1.377290 0.001954 2 6 0 -0.130722 -0.667966 1.246245 3 1 0 -0.504745 -1.240641 2.104749 4 1 0 0.964766 -0.726469 1.209201 5 6 0 -0.129932 -2.794285 0.017318 6 1 0 -0.500646 -3.298906 0.910109 7 1 0 -0.494690 -3.304632 -0.873899 8 1 0 0.960435 -2.780883 0.016133 9 6 0 -0.136149 -0.664663 -1.233012 10 1 0 -0.525762 -1.180704 -2.110162 11 1 0 -0.482545 0.366019 -1.203868 12 1 0 0.953940 -0.696293 -1.233236 13 6 0 -2.153717 -1.378515 0.002535 14 1 0 -2.500109 -0.347920 0.032098 15 1 0 -2.496545 -1.878489 -0.902986 16 1 0 -2.501604 -1.918797 0.883640 17 8 0 -0.623366 0.626509 1.180865 18 1 0 -0.333394 1.138922 1.948596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520486 0.000000 3 H 2.111637 1.097670 0.000000 4 H 2.111821 1.097674 1.796063 0.000000 5 C 1.506451 2.455910 2.629004 2.625796 0.000000 6 H 2.130043 2.677999 2.379840 2.975621 1.090480 7 H 2.122075 3.402865 3.623880 3.621635 1.089849 8 H 2.129592 2.677353 2.980171 2.375720 1.090450 9 C 1.512595 2.479265 3.407090 2.679597 2.469545 10 H 2.124377 3.418248 4.215389 3.666902 2.699351 11 H 2.125622 2.682528 3.678151 3.018466 3.406340 12 H 2.129219 2.706496 3.683235 2.442647 2.672122 13 C 1.512626 2.478750 2.675335 3.406778 2.469884 14 H 2.125196 2.681525 3.012359 3.678889 3.406268 15 H 2.124341 3.417847 3.663412 4.215347 2.699352 16 H 2.128875 2.705022 2.436893 3.680130 2.672419 17 O 2.324942 1.386592 2.086595 2.086508 3.646800 18 H 3.196156 1.949158 2.390829 2.389897 4.386496 6 7 8 9 10 6 H 0.000000 7 H 1.784027 0.000000 8 H 1.789496 1.784337 0.000000 9 C 3.415415 2.688299 2.690957 0.000000 10 H 3.689098 2.457719 3.048029 1.089719 0.000000 11 H 4.230946 3.685473 3.670638 1.087725 1.793207 12 H 3.671967 3.005177 2.430326 1.090548 1.786944 13 C 2.691512 2.688947 3.415371 2.471182 2.674482 14 H 3.671114 3.685741 4.230240 2.699840 3.029993 15 H 3.047706 2.458079 3.689147 2.674651 2.414159 16 H 2.430893 3.006192 3.671713 3.412982 3.662183 17 O 3.936655 4.437621 3.933872 2.780523 3.755849 18 H 4.560784 5.266656 4.557771 3.662575 4.678802 11 12 13 14 15 11 H 0.000000 12 H 1.786857 0.000000 13 C 2.700300 3.413222 0.000000 14 H 2.471414 3.694982 1.087653 0.000000 15 H 3.030601 3.662308 1.089713 1.793610 0.000000 16 H 3.695223 4.232785 1.090539 1.786835 1.787088 17 O 2.403047 3.172630 2.783981 2.406520 3.758490 18 H 3.249254 3.892210 3.665817 3.252432 4.681400 16 17 18 16 H 0.000000 17 O 3.177216 0.000000 18 H 3.896782 0.967503 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5724815 2.7358731 2.7258280 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0174144690 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001057 -0.000314 -0.001302 Rot= 1.000000 0.000143 -0.000139 0.000109 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393221553 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0096 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 7 -0.000116442 -0.000056101 -0.000223129 2 6 0.000194550 -0.000036355 0.000192772 3 1 -0.000023799 0.000018344 -0.000041481 4 1 -0.000028228 0.000020899 -0.000031128 5 6 -0.000067534 0.000172147 0.000003741 6 1 0.000030804 -0.000035518 -0.000001215 7 1 0.000013154 -0.000032449 0.000017327 8 1 -0.000002323 -0.000042490 -0.000003650 9 6 -0.000038043 -0.000037638 0.000168429 10 1 -0.000023840 -0.000006539 -0.000028880 11 1 0.000008521 -0.000024066 -0.000036058 12 1 -0.000003865 0.000002725 0.000001863 13 6 0.000210663 0.000017928 0.000060515 14 1 -0.000015474 0.000009778 -0.000017688 15 1 -0.000035497 0.000012404 -0.000028475 16 1 0.000002956 -0.000004783 -0.000005702 17 8 -0.000119920 0.000083515 -0.000021593 18 1 0.000014317 -0.000061800 -0.000005649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223129 RMS 0.000074443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162913 RMS 0.000036141 Search for a local minimum. Step number 5 out of a maximum of 97 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= -3.47D-06 DEPred=-3.66D-06 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 8.4853D-01 5.2077D-02 Trust test= 9.47D-01 RLast= 1.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00244 0.00245 0.00252 0.00311 0.01296 Eigenvalues --- 0.04621 0.04879 0.05132 0.05710 0.05770 Eigenvalues --- 0.05851 0.05862 0.05890 0.05917 0.05936 Eigenvalues --- 0.06445 0.09928 0.13355 0.14298 0.14552 Eigenvalues --- 0.15053 0.15759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16053 0.16175 0.17143 Eigenvalues --- 0.23462 0.28925 0.30965 0.31419 0.33488 Eigenvalues --- 0.34669 0.34773 0.34779 0.34781 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34831 0.34890 Eigenvalues --- 0.35337 0.43148 0.54940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.10674753D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95019 0.05178 -0.00197 Iteration 1 RMS(Cart)= 0.00291048 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87330 0.00010 -0.00005 0.00081 0.00076 2.87407 R2 2.84678 -0.00007 0.00012 -0.00092 -0.00079 2.84599 R3 2.85839 -0.00014 0.00003 -0.00057 -0.00054 2.85785 R4 2.85845 -0.00016 0.00003 -0.00065 -0.00062 2.85782 R5 2.07430 -0.00003 0.00001 -0.00012 -0.00011 2.07418 R6 2.07430 -0.00003 0.00001 -0.00012 -0.00011 2.07420 R7 2.62028 0.00006 -0.00005 0.00025 0.00020 2.62048 R8 2.06071 0.00001 -0.00001 0.00005 0.00004 2.06075 R9 2.05952 0.00000 0.00000 0.00001 0.00001 2.05953 R10 2.06065 0.00000 -0.00001 0.00002 0.00001 2.06067 R11 2.05927 0.00003 -0.00001 0.00014 0.00013 2.05940 R12 2.05550 -0.00003 -0.00001 -0.00001 -0.00002 2.05548 R13 2.06084 0.00000 0.00000 -0.00001 -0.00001 2.06083 R14 2.05537 0.00001 0.00000 0.00008 0.00007 2.05544 R15 2.05926 0.00003 -0.00001 0.00014 0.00013 2.05938 R16 2.06082 -0.00001 0.00000 -0.00002 -0.00002 2.06081 R17 1.82832 -0.00003 0.00007 -0.00048 -0.00041 1.82790 A1 1.89290 -0.00001 0.00006 -0.00031 -0.00025 1.89266 A2 1.91379 0.00003 0.00002 0.00004 0.00006 1.91385 A3 1.91317 -0.00003 0.00000 -0.00034 -0.00034 1.91283 A4 1.91581 -0.00001 -0.00001 0.00015 0.00013 1.91594 A5 1.91617 0.00002 0.00000 0.00017 0.00016 1.91633 A6 1.91189 -0.00001 -0.00006 0.00029 0.00023 1.91212 A7 1.85697 -0.00002 0.00002 -0.00042 -0.00040 1.85657 A8 1.85721 0.00001 0.00004 -0.00004 -0.00001 1.85720 A9 1.85217 -0.00005 0.00000 -0.00016 -0.00015 1.85202 A10 1.91628 0.00002 0.00001 0.00022 0.00023 1.91652 A11 1.98545 -0.00001 -0.00005 -0.00014 -0.00019 1.98526 A12 1.98532 0.00003 -0.00002 0.00046 0.00044 1.98576 A13 1.90527 0.00005 0.00002 0.00015 0.00017 1.90544 A14 1.89501 0.00004 0.00005 0.00004 0.00008 1.89509 A15 1.90468 0.00005 0.00001 0.00018 0.00020 1.90488 A16 1.91668 -0.00004 -0.00004 -0.00005 -0.00009 1.91659 A17 1.92464 -0.00005 -0.00001 -0.00026 -0.00027 1.92437 A18 1.91721 -0.00004 -0.00004 -0.00004 -0.00008 1.91713 A19 1.89097 0.00000 -0.00003 0.00014 0.00011 1.89108 A20 1.89466 0.00005 -0.00003 0.00047 0.00044 1.89510 A21 1.89672 -0.00001 -0.00003 0.00015 0.00012 1.89684 A22 1.93524 -0.00003 0.00006 -0.00053 -0.00047 1.93477 A23 1.92142 0.00000 0.00001 -0.00008 -0.00007 1.92135 A24 1.92390 -0.00001 0.00002 -0.00012 -0.00010 1.92380 A25 1.89412 0.00001 -0.00004 0.00025 0.00021 1.89433 A26 1.89089 0.00003 -0.00002 0.00031 0.00029 1.89118 A27 1.89623 0.00000 -0.00002 0.00018 0.00015 1.89638 A28 1.93600 -0.00003 0.00005 -0.00059 -0.00054 1.93546 A29 1.92397 0.00000 0.00002 -0.00006 -0.00004 1.92394 A30 1.92167 -0.00001 0.00001 -0.00007 -0.00005 1.92162 A31 1.92894 -0.00010 -0.00004 -0.00012 -0.00016 1.92878 D1 -1.02490 -0.00001 0.00020 0.00581 0.00601 -1.01889 D2 1.01789 0.00002 0.00024 0.00584 0.00608 1.02397 D3 3.13807 0.00004 0.00024 0.00627 0.00651 -3.13860 D4 -3.11672 -0.00001 0.00017 0.00579 0.00596 -3.11076 D5 -1.07394 0.00002 0.00021 0.00582 0.00603 -1.06791 D6 1.04625 0.00004 0.00021 0.00626 0.00646 1.05271 D7 1.06701 0.00000 0.00023 0.00562 0.00585 1.07286 D8 3.10979 0.00003 0.00028 0.00565 0.00592 3.11572 D9 -1.05321 0.00005 0.00027 0.00608 0.00636 -1.04685 D10 1.05244 -0.00002 -0.00009 -0.00145 -0.00154 1.05090 D11 3.14158 -0.00002 -0.00009 -0.00141 -0.00151 3.14007 D12 -1.05218 -0.00002 -0.00010 -0.00134 -0.00144 -1.05361 D13 -3.14018 0.00000 -0.00004 -0.00150 -0.00154 3.14147 D14 -1.05104 0.00000 -0.00004 -0.00146 -0.00150 -1.05255 D15 1.03839 0.00000 -0.00005 -0.00138 -0.00144 1.03696 D16 -1.03759 0.00000 -0.00013 -0.00095 -0.00107 -1.03866 D17 1.05155 0.00000 -0.00013 -0.00090 -0.00103 1.05051 D18 3.14098 0.00000 -0.00014 -0.00083 -0.00097 3.14002 D19 -3.12711 0.00001 -0.00009 0.00000 -0.00009 -3.12720 D20 -1.02414 0.00000 -0.00005 -0.00028 -0.00034 -1.02448 D21 1.06853 0.00001 -0.00007 -0.00007 -0.00014 1.06839 D22 1.07830 0.00000 -0.00017 0.00027 0.00010 1.07840 D23 -3.10191 0.00000 -0.00013 -0.00001 -0.00015 -3.10206 D24 -1.00924 0.00001 -0.00015 0.00020 0.00005 -1.00919 D25 -1.02688 -0.00001 -0.00011 -0.00021 -0.00033 -1.02721 D26 1.07609 -0.00002 -0.00008 -0.00049 -0.00058 1.07552 D27 -3.11442 -0.00001 -0.00010 -0.00028 -0.00038 -3.11480 D28 1.02446 0.00001 0.00008 -0.00120 -0.00112 1.02334 D29 3.12798 0.00000 0.00010 -0.00158 -0.00147 3.12651 D30 -1.06769 0.00001 0.00010 -0.00138 -0.00128 -1.06898 D31 3.10207 0.00000 0.00016 -0.00169 -0.00153 3.10054 D32 -1.07759 -0.00001 0.00018 -0.00207 -0.00189 -1.07948 D33 1.00992 0.00000 0.00017 -0.00187 -0.00170 1.00822 D34 -1.07615 0.00000 0.00010 -0.00122 -0.00112 -1.07727 D35 1.02737 -0.00002 0.00012 -0.00160 -0.00148 1.02589 D36 3.11488 -0.00001 0.00011 -0.00140 -0.00129 3.11359 D37 -3.14049 -0.00002 -0.00003 -0.00032 -0.00035 -3.14084 D38 1.10707 0.00003 -0.00003 0.00037 0.00034 1.10741 D39 -1.10464 -0.00002 0.00001 -0.00022 -0.00021 -1.10486 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.010400 0.001800 NO RMS Displacement 0.002911 0.001200 NO Predicted change in Energy=-8.698299D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.640699 -1.377265 0.001445 2 6 0 -0.129736 -0.667604 1.245794 3 1 0 -0.499294 -1.243372 2.104086 4 1 0 0.965821 -0.721526 1.205675 5 6 0 -0.130708 -2.794223 0.017852 6 1 0 -0.500583 -3.297668 0.911681 7 1 0 -0.496897 -3.305432 -0.872292 8 1 0 0.959677 -2.781842 0.015383 9 6 0 -0.135207 -0.665801 -1.233614 10 1 0 -0.525082 -1.181977 -2.110655 11 1 0 -0.480836 0.365159 -1.205593 12 1 0 0.954858 -0.698123 -1.233799 13 6 0 -2.152994 -1.377145 0.002412 14 1 0 -2.498691 -0.346298 0.032786 15 1 0 -2.496818 -1.875837 -0.903519 16 1 0 -2.501293 -1.917851 0.883084 17 8 0 -0.628497 0.624811 1.183900 18 1 0 -0.338897 1.136991 1.951652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520890 0.000000 3 H 2.111639 1.097609 0.000000 4 H 2.112124 1.097617 1.796115 0.000000 5 C 1.506032 2.455677 2.625522 2.628569 0.000000 6 H 2.129814 2.677012 2.375281 2.978805 1.090502 7 H 2.121774 3.402827 3.620901 3.624095 1.089856 8 H 2.129374 2.677823 2.976267 2.379440 1.090458 9 C 1.512308 2.479415 3.406816 2.676845 2.469083 10 H 2.124258 3.418571 4.215267 3.665085 2.699150 11 H 2.125685 2.683127 3.679903 3.014616 3.406039 12 H 2.129052 2.706595 3.681485 2.439611 2.671838 13 C 1.512295 2.478512 2.677621 3.406565 2.469411 14 H 2.125091 2.680779 3.015396 3.676862 3.405863 15 H 2.124315 3.417960 3.665488 4.215567 2.700155 16 H 2.128692 2.705357 2.440034 3.681866 2.671391 17 O 2.325222 1.386698 2.086515 2.086851 3.646541 18 H 3.196228 1.948986 2.390625 2.390158 4.386043 6 7 8 9 10 6 H 0.000000 7 H 1.783993 0.000000 8 H 1.789353 1.784298 0.000000 9 C 3.415043 2.688685 2.690055 0.000000 10 H 3.689344 2.458332 3.046984 1.089789 0.000000 11 H 4.230785 3.685728 3.670079 1.087715 1.792966 12 H 3.671379 3.006050 2.429478 1.090544 1.786956 13 C 2.691773 2.688132 3.414976 2.470877 2.674554 14 H 3.670896 3.685488 4.229951 2.700354 3.031144 15 H 3.049837 2.458536 3.689524 2.674016 2.413786 16 H 2.430546 3.004052 3.671199 3.412683 3.661884 17 O 3.933994 4.437573 3.936117 2.784491 3.758892 18 H 4.557837 5.266379 4.559900 3.665715 4.681305 11 12 13 14 15 11 H 0.000000 12 H 1.786780 0.000000 13 C 2.700187 3.412921 0.000000 14 H 2.472144 3.695270 1.087692 0.000000 15 H 3.029439 3.661989 1.089779 1.793366 0.000000 16 H 3.695531 4.232482 1.090531 1.786838 1.787102 17 O 2.408090 3.178433 2.779898 2.401196 3.755154 18 H 3.253316 3.897249 3.662153 3.247600 4.678222 16 17 18 16 H 0.000000 17 O 3.172221 0.000000 18 H 3.892281 0.967285 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5731743 2.7361299 2.7260409 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0307183453 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001391 0.000183 0.001573 Rot= 1.000000 -0.000146 0.000184 -0.000161 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393221562 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0096 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 7 -0.000031836 0.000142034 0.000015080 2 6 -0.000012192 -0.000027511 0.000070908 3 1 -0.000027882 0.000023918 0.000001549 4 1 -0.000006854 0.000028008 -0.000024148 5 6 0.000009610 -0.000024838 -0.000017376 6 1 0.000014648 -0.000026587 -0.000027239 7 1 0.000028062 -0.000035349 0.000009382 8 1 0.000004714 -0.000032504 -0.000003572 9 6 -0.000027459 -0.000005326 0.000027380 10 1 -0.000002146 0.000008359 0.000001209 11 1 -0.000021392 0.000009869 0.000022151 12 1 -0.000003820 -0.000009658 -0.000001284 13 6 -0.000029180 0.000027312 -0.000026291 14 1 0.000010888 -0.000034846 0.000000557 15 1 0.000019435 -0.000019566 0.000007508 16 1 0.000005320 0.000001293 0.000007389 17 8 -0.000019039 -0.000099599 -0.000222581 18 1 0.000089121 0.000074990 0.000159378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222581 RMS 0.000051295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192481 RMS 0.000034150 Search for a local minimum. Step number 6 out of a maximum of 97 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= -8.64D-09 DEPred=-8.70D-07 R= 9.93D-03 Trust test= 9.93D-03 RLast= 1.95D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00245 0.00246 0.00257 0.00561 0.01300 Eigenvalues --- 0.04505 0.04910 0.05121 0.05723 0.05793 Eigenvalues --- 0.05860 0.05885 0.05892 0.05928 0.06157 Eigenvalues --- 0.06445 0.09489 0.13353 0.13683 0.14570 Eigenvalues --- 0.14681 0.15702 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16053 0.16136 0.16256 0.17414 Eigenvalues --- 0.21425 0.28505 0.30514 0.31483 0.34209 Eigenvalues --- 0.34656 0.34772 0.34781 0.34781 0.34782 Eigenvalues --- 0.34782 0.34782 0.34791 0.34879 0.34902 Eigenvalues --- 0.35808 0.43263 0.57221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.37247017D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.50304 0.50313 -0.00535 -0.00082 Iteration 1 RMS(Cart)= 0.00167630 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87407 0.00000 -0.00036 0.00029 -0.00008 2.87399 R2 2.84599 0.00013 0.00038 -0.00008 0.00030 2.84629 R3 2.85785 -0.00006 0.00027 -0.00037 -0.00011 2.85774 R4 2.85782 -0.00001 0.00031 -0.00035 -0.00004 2.85778 R5 2.07418 0.00000 0.00006 -0.00007 -0.00001 2.07417 R6 2.07420 -0.00001 0.00005 -0.00007 -0.00002 2.07418 R7 2.62048 -0.00004 -0.00010 0.00010 0.00000 2.62048 R8 2.06075 -0.00001 -0.00002 0.00000 -0.00002 2.06073 R9 2.05953 0.00000 -0.00001 0.00000 -0.00001 2.05952 R10 2.06067 0.00000 -0.00001 0.00001 0.00000 2.06067 R11 2.05940 -0.00001 -0.00007 0.00006 0.00000 2.05940 R12 2.05548 0.00002 0.00001 -0.00001 0.00000 2.05548 R13 2.06083 0.00000 0.00000 -0.00001 0.00000 2.06083 R14 2.05544 -0.00004 -0.00004 -0.00002 -0.00005 2.05539 R15 2.05938 0.00000 -0.00006 0.00006 0.00000 2.05938 R16 2.06081 0.00000 0.00001 -0.00001 0.00000 2.06081 R17 1.82790 0.00019 0.00019 0.00004 0.00023 1.82814 A1 1.89266 0.00001 0.00012 -0.00001 0.00011 1.89277 A2 1.91385 -0.00003 -0.00004 -0.00005 -0.00008 1.91377 A3 1.91283 0.00004 0.00016 0.00001 0.00017 1.91300 A4 1.91594 0.00002 -0.00006 0.00004 -0.00002 1.91592 A5 1.91633 -0.00002 -0.00008 0.00005 -0.00003 1.91631 A6 1.91212 -0.00001 -0.00011 -0.00004 -0.00015 1.91197 A7 1.85657 0.00002 0.00020 -0.00003 0.00017 1.85674 A8 1.85720 -0.00001 0.00000 -0.00005 -0.00005 1.85715 A9 1.85202 -0.00001 0.00007 -0.00015 -0.00008 1.85194 A10 1.91652 0.00002 -0.00012 0.00036 0.00024 1.91676 A11 1.98526 0.00002 0.00010 -0.00006 0.00004 1.98530 A12 1.98576 -0.00004 -0.00022 -0.00009 -0.00031 1.98545 A13 1.90544 0.00004 -0.00009 0.00024 0.00016 1.90560 A14 1.89509 0.00005 -0.00004 0.00026 0.00022 1.89531 A15 1.90488 0.00003 -0.00010 0.00024 0.00014 1.90501 A16 1.91659 -0.00004 0.00005 -0.00023 -0.00018 1.91641 A17 1.92437 -0.00003 0.00013 -0.00027 -0.00013 1.92424 A18 1.91713 -0.00004 0.00004 -0.00023 -0.00019 1.91694 A19 1.89108 0.00001 -0.00005 0.00005 0.00000 1.89108 A20 1.89510 -0.00004 -0.00022 0.00010 -0.00011 1.89499 A21 1.89684 0.00000 -0.00005 0.00001 -0.00004 1.89680 A22 1.93477 0.00001 0.00023 -0.00018 0.00005 1.93482 A23 1.92135 0.00000 0.00003 0.00000 0.00003 1.92138 A24 1.92380 0.00002 0.00005 0.00002 0.00007 1.92387 A25 1.89433 0.00001 -0.00010 0.00011 0.00001 1.89434 A26 1.89118 -0.00003 -0.00014 0.00004 -0.00010 1.89108 A27 1.89638 0.00000 -0.00007 0.00003 -0.00004 1.89634 A28 1.93546 0.00002 0.00026 -0.00018 0.00008 1.93554 A29 1.92394 0.00000 0.00002 0.00003 0.00004 1.92398 A30 1.92162 0.00001 0.00003 -0.00002 0.00001 1.92162 A31 1.92878 -0.00007 0.00009 -0.00047 -0.00038 1.92841 D1 -1.01889 -0.00002 -0.00301 -0.00063 -0.00364 -1.02253 D2 1.02397 0.00001 -0.00305 -0.00025 -0.00330 1.02067 D3 -3.13860 -0.00005 -0.00326 -0.00047 -0.00373 3.14086 D4 -3.11076 -0.00003 -0.00298 -0.00065 -0.00363 -3.11440 D5 -1.06791 0.00000 -0.00303 -0.00027 -0.00330 -1.07120 D6 1.05271 -0.00006 -0.00324 -0.00048 -0.00372 1.04899 D7 1.07286 -0.00002 -0.00293 -0.00057 -0.00350 1.06936 D8 3.11572 0.00001 -0.00297 -0.00019 -0.00316 3.11255 D9 -1.04685 -0.00005 -0.00318 -0.00041 -0.00359 -1.05044 D10 1.05090 0.00002 0.00078 -0.00023 0.00055 1.05144 D11 3.14007 0.00003 0.00076 -0.00021 0.00055 3.14062 D12 -1.05361 0.00002 0.00073 -0.00020 0.00053 -1.05308 D13 3.14147 0.00000 0.00077 -0.00027 0.00050 -3.14122 D14 -1.05255 0.00000 0.00075 -0.00024 0.00051 -1.05204 D15 1.03696 0.00000 0.00072 -0.00024 0.00048 1.03744 D16 -1.03866 -0.00001 0.00055 -0.00027 0.00028 -1.03838 D17 1.05051 -0.00001 0.00053 -0.00024 0.00029 1.05080 D18 3.14002 -0.00001 0.00050 -0.00023 0.00026 3.14028 D19 -3.12720 0.00000 0.00005 0.00027 0.00032 -3.12688 D20 -1.02448 0.00000 0.00017 0.00015 0.00031 -1.02416 D21 1.06839 -0.00001 0.00007 0.00024 0.00031 1.06870 D22 1.07840 0.00000 -0.00004 0.00029 0.00025 1.07864 D23 -3.10206 0.00000 0.00008 0.00016 0.00024 -3.10182 D24 -1.00919 -0.00001 -0.00002 0.00025 0.00023 -1.00896 D25 -1.02721 0.00002 0.00016 0.00023 0.00039 -1.02682 D26 1.07552 0.00001 0.00028 0.00010 0.00038 1.07590 D27 -3.11480 0.00001 0.00018 0.00020 0.00037 -3.11443 D28 1.02334 -0.00001 0.00056 0.00033 0.00089 1.02423 D29 3.12651 0.00000 0.00073 0.00020 0.00093 3.12744 D30 -1.06898 -0.00001 0.00064 0.00022 0.00085 -1.06812 D31 3.10054 0.00001 0.00076 0.00035 0.00111 3.10165 D32 -1.07948 0.00002 0.00093 0.00022 0.00115 -1.07832 D33 1.00822 0.00001 0.00084 0.00024 0.00108 1.00931 D34 -1.07727 0.00001 0.00057 0.00041 0.00098 -1.07630 D35 1.02589 0.00002 0.00074 0.00027 0.00102 1.02691 D36 3.11359 0.00001 0.00065 0.00029 0.00094 3.11454 D37 -3.14084 0.00003 0.00018 0.00022 0.00040 -3.14044 D38 1.10741 0.00000 -0.00017 0.00038 0.00022 1.10763 D39 -1.10486 -0.00001 0.00011 0.00001 0.00012 -1.10474 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.006266 0.001800 NO RMS Displacement 0.001676 0.001200 NO Predicted change in Energy=-5.514983D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.640960 -1.377300 0.001686 2 6 0 -0.130301 -0.667771 1.246184 3 1 0 -0.502610 -1.241702 2.104509 4 1 0 0.965179 -0.724167 1.207692 5 6 0 -0.130287 -2.794188 0.017504 6 1 0 -0.500235 -3.298448 0.910828 7 1 0 -0.495747 -3.305245 -0.873022 8 1 0 0.960094 -2.781466 0.015495 9 6 0 -0.135836 -0.665167 -1.233070 10 1 0 -0.525723 -1.181021 -2.110293 11 1 0 -0.481763 0.365674 -1.204409 12 1 0 0.954235 -0.697248 -1.233388 13 6 0 -2.153234 -1.377892 0.002404 14 1 0 -2.499421 -0.347219 0.032064 15 1 0 -2.496569 -1.877378 -0.903275 16 1 0 -2.501380 -1.918236 0.883359 17 8 0 -0.625702 0.625830 1.182121 18 1 0 -0.335616 1.137941 1.949891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520848 0.000000 3 H 2.111728 1.097603 0.000000 4 H 2.112041 1.097606 1.796254 0.000000 5 C 1.506189 2.455871 2.627628 2.627086 0.000000 6 H 2.130059 2.677644 2.378042 2.976993 1.090490 7 H 2.122067 3.403065 3.622699 3.622932 1.089851 8 H 2.129611 2.677921 2.978986 2.377780 1.090457 9 C 1.512252 2.479262 3.406810 2.678253 2.469148 10 H 2.124208 3.418439 4.215303 3.666133 2.699295 11 H 2.125551 2.682712 3.678727 3.016560 3.406073 12 H 2.128972 2.706541 3.682443 2.441253 2.671717 13 C 1.512275 2.478612 2.676183 3.406549 2.469501 14 H 2.125057 2.681338 3.013699 3.677995 3.405974 15 H 2.124222 3.417974 3.664249 4.215421 2.699567 16 H 2.128643 2.705054 2.438029 3.680764 2.671905 17 O 2.325121 1.386697 2.086534 2.086636 3.646682 18 H 3.196119 1.948834 2.390501 2.389639 4.386105 6 7 8 9 10 6 H 0.000000 7 H 1.783869 0.000000 8 H 1.789261 1.784175 0.000000 9 C 3.415151 2.688713 2.690482 0.000000 10 H 3.689352 2.458467 3.047630 1.089787 0.000000 11 H 4.230882 3.685873 3.670369 1.087714 1.792993 12 H 3.671428 3.005654 2.429754 1.090543 1.786973 13 C 2.691872 2.688553 3.415113 2.470681 2.674142 14 H 3.671338 3.685621 4.230139 2.699664 3.029918 15 H 3.048895 2.458253 3.689177 2.674187 2.413719 16 H 2.431115 3.005200 3.671532 3.412513 3.661783 17 O 3.935644 4.437775 3.935152 2.782048 3.756953 18 H 4.559419 5.266534 4.558783 3.663653 4.679618 11 12 13 14 15 11 H 0.000000 12 H 1.786822 0.000000 13 C 2.700043 3.412743 0.000000 14 H 2.471442 3.694810 1.087664 0.000000 15 H 3.030083 3.661929 1.089779 1.793391 0.000000 16 H 3.695114 4.232339 1.090532 1.786841 1.787107 17 O 2.404980 3.175125 2.782083 2.404221 3.757002 18 H 3.250748 3.894213 3.664131 3.250510 4.680002 16 17 18 16 H 0.000000 17 O 3.174854 0.000000 18 H 3.894643 0.967408 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5734307 2.7361563 2.7259204 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0303943791 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000740 -0.000056 -0.000860 Rot= 1.000000 0.000083 -0.000097 0.000085 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393222122 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0096 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 7 -0.000013034 0.000032736 -0.000008828 2 6 0.000022883 -0.000011688 0.000022086 3 1 -0.000009459 0.000004162 -0.000005633 4 1 -0.000000635 0.000007715 -0.000010912 5 6 0.000004432 -0.000006880 0.000000984 6 1 0.000001250 -0.000005566 -0.000001417 7 1 0.000002476 -0.000007160 -0.000000774 8 1 0.000002119 -0.000003104 -0.000004782 9 6 -0.000004835 -0.000001608 -0.000002589 10 1 0.000002096 -0.000000136 0.000003088 11 1 -0.000002220 -0.000002644 0.000002863 12 1 -0.000001299 0.000002179 -0.000006872 13 6 0.000002293 -0.000001102 0.000001053 14 1 0.000002189 -0.000001554 0.000004326 15 1 -0.000000218 -0.000002111 0.000008045 16 1 -0.000003368 -0.000002209 0.000001087 17 8 -0.000034956 -0.000037186 -0.000062505 18 1 0.000030287 0.000036154 0.000060779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062505 RMS 0.000017026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076126 RMS 0.000009196 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.60D-07 DEPred=-5.51D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.11D-02 DXMaxT set to 2.52D-01 ITU= 0 -1 1 1 1 1 0 Eigenvalues --- 0.00245 0.00247 0.00257 0.00594 0.01289 Eigenvalues --- 0.04690 0.04916 0.05117 0.05751 0.05795 Eigenvalues --- 0.05858 0.05887 0.05894 0.05924 0.06213 Eigenvalues --- 0.06315 0.09682 0.13354 0.14287 0.14582 Eigenvalues --- 0.14712 0.15542 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16052 0.16126 0.16261 0.17067 Eigenvalues --- 0.22862 0.28946 0.30226 0.31493 0.34021 Eigenvalues --- 0.34670 0.34772 0.34781 0.34781 0.34782 Eigenvalues --- 0.34782 0.34782 0.34813 0.34879 0.34913 Eigenvalues --- 0.35579 0.43509 0.55809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.16302633D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06698 -0.04028 -0.05875 0.02891 0.00314 Iteration 1 RMS(Cart)= 0.00009560 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87399 0.00001 -0.00005 0.00006 0.00000 2.87399 R2 2.84629 0.00002 0.00008 0.00000 0.00007 2.84636 R3 2.85774 0.00000 0.00000 0.00000 0.00000 2.85774 R4 2.85778 0.00000 0.00000 0.00000 0.00000 2.85778 R5 2.07417 0.00000 0.00000 -0.00001 -0.00001 2.07416 R6 2.07418 0.00000 0.00000 -0.00001 -0.00001 2.07417 R7 2.62048 0.00000 0.00002 0.00001 0.00003 2.62051 R8 2.06073 0.00000 0.00000 0.00001 0.00001 2.06073 R9 2.05952 0.00000 0.00000 0.00001 0.00001 2.05953 R10 2.06067 0.00000 0.00000 0.00001 0.00001 2.06067 R11 2.05940 0.00000 0.00000 -0.00001 -0.00001 2.05939 R12 2.05548 0.00000 -0.00001 0.00000 -0.00001 2.05547 R13 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R14 2.05539 0.00000 -0.00001 0.00000 -0.00001 2.05538 R15 2.05938 0.00000 0.00000 -0.00001 -0.00001 2.05937 R16 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R17 1.82814 0.00008 0.00006 0.00009 0.00014 1.82828 A1 1.89277 0.00000 0.00002 -0.00004 -0.00002 1.89275 A2 1.91377 0.00000 0.00003 0.00000 0.00003 1.91379 A3 1.91300 0.00000 0.00003 -0.00003 0.00000 1.91300 A4 1.91592 0.00000 -0.00002 0.00001 -0.00002 1.91591 A5 1.91631 0.00000 -0.00002 0.00000 -0.00002 1.91629 A6 1.91197 0.00000 -0.00003 0.00006 0.00003 1.91200 A7 1.85674 0.00000 0.00001 -0.00003 -0.00002 1.85671 A8 1.85715 0.00000 0.00001 -0.00003 -0.00002 1.85713 A9 1.85194 0.00000 -0.00001 -0.00002 -0.00002 1.85192 A10 1.91676 0.00001 0.00004 0.00009 0.00014 1.91690 A11 1.98530 0.00000 -0.00003 -0.00002 -0.00005 1.98525 A12 1.98545 0.00000 -0.00002 0.00000 -0.00003 1.98542 A13 1.90560 0.00000 0.00003 0.00000 0.00003 1.90562 A14 1.89531 0.00001 0.00004 0.00001 0.00004 1.89535 A15 1.90501 0.00000 0.00002 0.00000 0.00002 1.90504 A16 1.91641 -0.00001 -0.00003 -0.00001 -0.00004 1.91637 A17 1.92424 0.00000 -0.00002 0.00001 -0.00001 1.92423 A18 1.91694 -0.00001 -0.00003 -0.00001 -0.00004 1.91690 A19 1.89108 0.00000 -0.00002 0.00002 0.00000 1.89108 A20 1.89499 0.00000 -0.00001 -0.00001 -0.00003 1.89496 A21 1.89680 0.00001 -0.00002 0.00007 0.00005 1.89685 A22 1.93482 0.00000 0.00003 -0.00001 0.00002 1.93483 A23 1.92138 0.00000 0.00001 -0.00005 -0.00004 1.92135 A24 1.92387 0.00000 0.00001 -0.00002 0.00000 1.92386 A25 1.89434 0.00000 -0.00002 0.00000 -0.00002 1.89432 A26 1.89108 0.00000 -0.00002 0.00002 0.00000 1.89108 A27 1.89634 0.00001 -0.00002 0.00007 0.00005 1.89639 A28 1.93554 0.00000 0.00003 -0.00001 0.00002 1.93555 A29 1.92398 0.00000 0.00001 -0.00002 -0.00001 1.92397 A30 1.92162 0.00000 0.00001 -0.00004 -0.00004 1.92159 A31 1.92841 -0.00001 -0.00010 0.00001 -0.00009 1.92832 D1 -1.02253 0.00000 0.00003 0.00000 0.00002 -1.02250 D2 1.02067 0.00000 0.00009 0.00007 0.00016 1.02083 D3 3.14086 0.00000 0.00006 0.00005 0.00011 3.14097 D4 -3.11440 0.00000 0.00003 0.00001 0.00004 -3.11436 D5 -1.07120 0.00000 0.00009 0.00009 0.00018 -1.07102 D6 1.04899 0.00000 0.00006 0.00006 0.00013 1.04911 D7 1.06936 0.00000 0.00003 -0.00004 -0.00001 1.06935 D8 3.11255 0.00000 0.00009 0.00003 0.00013 3.11268 D9 -1.05044 0.00000 0.00007 0.00001 0.00008 -1.05037 D10 1.05144 0.00000 -0.00006 0.00018 0.00012 1.05156 D11 3.14062 0.00000 -0.00006 0.00017 0.00011 3.14073 D12 -1.05308 0.00000 -0.00006 0.00016 0.00010 -1.05298 D13 -3.14122 0.00000 -0.00002 0.00016 0.00013 -3.14109 D14 -1.05204 0.00000 -0.00003 0.00015 0.00012 -1.05192 D15 1.03744 0.00000 -0.00003 0.00014 0.00011 1.03755 D16 -1.03838 0.00000 -0.00009 0.00024 0.00015 -1.03823 D17 1.05080 0.00000 -0.00009 0.00023 0.00014 1.05094 D18 3.14028 0.00000 -0.00010 0.00022 0.00013 3.14041 D19 -3.12688 0.00000 0.00000 -0.00019 -0.00020 -3.12708 D20 -1.02416 0.00000 0.00001 -0.00020 -0.00019 -1.02435 D21 1.06870 0.00000 0.00001 -0.00019 -0.00018 1.06852 D22 1.07864 0.00000 -0.00003 -0.00015 -0.00018 1.07846 D23 -3.10182 0.00000 -0.00001 -0.00016 -0.00017 -3.10199 D24 -1.00896 0.00000 -0.00001 -0.00015 -0.00016 -1.00912 D25 -1.02682 0.00000 0.00003 -0.00020 -0.00017 -1.02699 D26 1.07590 0.00000 0.00004 -0.00020 -0.00016 1.07574 D27 -3.11443 0.00000 0.00004 -0.00019 -0.00015 -3.11458 D28 1.02423 0.00000 0.00004 0.00007 0.00011 1.02434 D29 3.12744 0.00000 0.00005 0.00007 0.00012 3.12756 D30 -1.06812 0.00000 0.00004 0.00007 0.00010 -1.06802 D31 3.10165 0.00000 0.00006 0.00001 0.00007 3.10173 D32 -1.07832 0.00000 0.00007 0.00001 0.00008 -1.07824 D33 1.00931 0.00000 0.00006 0.00000 0.00007 1.00937 D34 -1.07630 0.00000 0.00000 0.00006 0.00006 -1.07624 D35 1.02691 0.00000 0.00001 0.00006 0.00007 1.02698 D36 3.11454 0.00000 0.00000 0.00005 0.00005 3.11459 D37 -3.14044 0.00000 0.00000 0.00018 0.00018 -3.14026 D38 1.10763 0.00001 0.00001 0.00025 0.00026 1.10788 D39 -1.10474 0.00000 0.00000 0.00013 0.00013 -1.10461 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000281 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.137660D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5208 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5062 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5123 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5123 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0976 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3867 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0898 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0905 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0877 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0898 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0905 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9674 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 108.4476 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.6508 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.607 -DE/DX = 0.0 ! ! A4 A(5,1,9) 109.7742 -DE/DX = 0.0 ! ! A5 A(5,1,13) 109.7962 -DE/DX = 0.0 ! ! A6 A(9,1,13) 109.5478 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.3832 -DE/DX = 0.0 ! ! A8 A(1,2,4) 106.4067 -DE/DX = 0.0 ! ! A9 A(1,2,17) 106.1084 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.8222 -DE/DX = 0.0 ! ! A11 A(3,2,17) 113.7493 -DE/DX = 0.0 ! ! A12 A(4,2,17) 113.7579 -DE/DX = 0.0 ! ! A13 A(1,5,6) 109.1826 -DE/DX = 0.0 ! ! A14 A(1,5,7) 108.5932 -DE/DX = 0.0 ! ! A15 A(1,5,8) 109.1493 -DE/DX = 0.0 ! ! A16 A(6,5,7) 109.8021 -DE/DX = 0.0 ! ! A17 A(6,5,8) 110.2508 -DE/DX = 0.0 ! ! A18 A(7,5,8) 109.8325 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.3509 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.5749 -DE/DX = 0.0 ! ! A21 A(1,9,12) 108.6787 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.8568 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0872 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2295 -DE/DX = 0.0 ! ! A25 A(1,13,14) 108.5376 -DE/DX = 0.0 ! ! A26 A(1,13,15) 108.3509 -DE/DX = 0.0 ! ! A27 A(1,13,16) 108.6521 -DE/DX = 0.0 ! ! A28 A(14,13,15) 110.8982 -DE/DX = 0.0 ! ! A29 A(14,13,16) 110.2358 -DE/DX = 0.0 ! ! A30 A(15,13,16) 110.101 -DE/DX = 0.0 ! ! A31 A(2,17,18) 110.4895 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -58.5864 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 58.48 -DE/DX = 0.0 ! ! D3 D(5,1,2,17) 179.9578 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -178.4417 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) -61.3753 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 60.1025 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 61.2698 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) 178.3362 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) -60.1859 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 60.2433 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 179.9444 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -60.3373 -DE/DX = 0.0 ! ! D13 D(9,1,5,6) -179.9786 -DE/DX = 0.0 ! ! D14 D(9,1,5,7) -60.2775 -DE/DX = 0.0 ! ! D15 D(9,1,5,8) 59.4409 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) -59.4946 -DE/DX = 0.0 ! ! D17 D(13,1,5,7) 60.2065 -DE/DX = 0.0 ! ! D18 D(13,1,5,8) 179.9248 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) -179.1571 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) -58.6802 -DE/DX = 0.0 ! ! D21 D(2,1,9,12) 61.232 -DE/DX = 0.0 ! ! D22 D(5,1,9,10) 61.8017 -DE/DX = 0.0 ! ! D23 D(5,1,9,11) -177.7213 -DE/DX = 0.0 ! ! D24 D(5,1,9,12) -57.8092 -DE/DX = 0.0 ! ! D25 D(13,1,9,10) -58.8326 -DE/DX = 0.0 ! ! D26 D(13,1,9,11) 61.6443 -DE/DX = 0.0 ! ! D27 D(13,1,9,12) -178.4436 -DE/DX = 0.0 ! ! D28 D(2,1,13,14) 58.6838 -DE/DX = 0.0 ! ! D29 D(2,1,13,15) 179.1889 -DE/DX = 0.0 ! ! D30 D(2,1,13,16) -61.1988 -DE/DX = 0.0 ! ! D31 D(5,1,13,14) 177.7117 -DE/DX = 0.0 ! ! D32 D(5,1,13,15) -61.7833 -DE/DX = 0.0 ! ! D33 D(5,1,13,16) 57.829 -DE/DX = 0.0 ! ! D34 D(9,1,13,14) -61.6674 -DE/DX = 0.0 ! ! D35 D(9,1,13,15) 58.8377 -DE/DX = 0.0 ! ! D36 D(9,1,13,16) 178.45 -DE/DX = 0.0 ! ! D37 D(1,2,17,18) -179.934 -DE/DX = 0.0 ! ! D38 D(3,2,17,18) 63.4623 -DE/DX = 0.0 ! ! D39 D(4,2,17,18) -63.2969 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.640960 -1.377300 0.001686 2 6 0 -0.130301 -0.667771 1.246184 3 1 0 -0.502610 -1.241702 2.104509 4 1 0 0.965179 -0.724167 1.207692 5 6 0 -0.130287 -2.794188 0.017504 6 1 0 -0.500235 -3.298448 0.910828 7 1 0 -0.495747 -3.305245 -0.873022 8 1 0 0.960094 -2.781466 0.015495 9 6 0 -0.135836 -0.665167 -1.233070 10 1 0 -0.525723 -1.181021 -2.110293 11 1 0 -0.481763 0.365674 -1.204409 12 1 0 0.954235 -0.697248 -1.233388 13 6 0 -2.153234 -1.377892 0.002404 14 1 0 -2.499421 -0.347219 0.032064 15 1 0 -2.496569 -1.877378 -0.903275 16 1 0 -2.501380 -1.918236 0.883359 17 8 0 -0.625702 0.625830 1.182121 18 1 0 -0.335616 1.137941 1.949891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520848 0.000000 3 H 2.111728 1.097603 0.000000 4 H 2.112041 1.097606 1.796254 0.000000 5 C 1.506189 2.455871 2.627628 2.627086 0.000000 6 H 2.130059 2.677644 2.378042 2.976993 1.090490 7 H 2.122067 3.403065 3.622699 3.622932 1.089851 8 H 2.129611 2.677921 2.978986 2.377780 1.090457 9 C 1.512252 2.479262 3.406810 2.678253 2.469148 10 H 2.124208 3.418439 4.215303 3.666133 2.699295 11 H 2.125551 2.682712 3.678727 3.016560 3.406073 12 H 2.128972 2.706541 3.682443 2.441253 2.671717 13 C 1.512275 2.478612 2.676183 3.406549 2.469501 14 H 2.125057 2.681338 3.013699 3.677995 3.405974 15 H 2.124222 3.417974 3.664249 4.215421 2.699567 16 H 2.128643 2.705054 2.438029 3.680764 2.671905 17 O 2.325121 1.386697 2.086534 2.086636 3.646682 18 H 3.196119 1.948834 2.390501 2.389639 4.386105 6 7 8 9 10 6 H 0.000000 7 H 1.783869 0.000000 8 H 1.789261 1.784175 0.000000 9 C 3.415151 2.688713 2.690482 0.000000 10 H 3.689352 2.458467 3.047630 1.089787 0.000000 11 H 4.230882 3.685873 3.670369 1.087714 1.792993 12 H 3.671428 3.005654 2.429754 1.090543 1.786973 13 C 2.691872 2.688553 3.415113 2.470681 2.674142 14 H 3.671338 3.685621 4.230139 2.699664 3.029918 15 H 3.048895 2.458253 3.689177 2.674187 2.413719 16 H 2.431115 3.005200 3.671532 3.412513 3.661783 17 O 3.935644 4.437775 3.935152 2.782048 3.756953 18 H 4.559419 5.266534 4.558783 3.663653 4.679618 11 12 13 14 15 11 H 0.000000 12 H 1.786822 0.000000 13 C 2.700043 3.412743 0.000000 14 H 2.471442 3.694810 1.087664 0.000000 15 H 3.030083 3.661929 1.089779 1.793391 0.000000 16 H 3.695114 4.232339 1.090532 1.786841 1.787107 17 O 2.404980 3.175125 2.782083 2.404221 3.757002 18 H 3.250748 3.894213 3.664131 3.250510 4.680002 16 17 18 16 H 0.000000 17 O 3.174854 0.000000 18 H 3.894643 0.967408 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5734307 2.7361563 2.7259204 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34190 -14.64137 -10.46952 -10.41283 -10.40387 Alpha occ. eigenvalues -- -10.40387 -1.23887 -1.17385 -0.92219 -0.91705 Alpha occ. eigenvalues -- -0.90694 -0.79691 -0.73185 -0.69965 -0.69920 Alpha occ. eigenvalues -- -0.66104 -0.63920 -0.60274 -0.58960 -0.58421 Alpha occ. eigenvalues -- -0.57461 -0.57120 -0.57101 -0.54092 -0.46629 Alpha virt. eigenvalues -- -0.11993 -0.09178 -0.06442 -0.06434 -0.05990 Alpha virt. eigenvalues -- -0.04476 -0.02454 -0.01984 -0.01403 -0.00501 Alpha virt. eigenvalues -- -0.00465 0.00334 0.01531 0.02202 0.04010 Alpha virt. eigenvalues -- 0.05271 0.06475 0.29044 0.29932 0.30276 Alpha virt. eigenvalues -- 0.32437 0.33190 0.37568 0.42036 0.42699 Alpha virt. eigenvalues -- 0.47069 0.52048 0.55412 0.55679 0.57978 Alpha virt. eigenvalues -- 0.62197 0.62451 0.63978 0.67186 0.67419 Alpha virt. eigenvalues -- 0.69166 0.70029 0.71263 0.72173 0.72898 Alpha virt. eigenvalues -- 0.73565 0.74559 0.75319 0.78064 0.78478 Alpha virt. eigenvalues -- 0.84840 0.89321 1.00388 1.04517 1.13617 Alpha virt. eigenvalues -- 1.16080 1.24962 1.27995 1.29352 1.31147 Alpha virt. eigenvalues -- 1.31247 1.41962 1.45002 1.56046 1.62159 Alpha virt. eigenvalues -- 1.62403 1.63673 1.64540 1.65725 1.67054 Alpha virt. eigenvalues -- 1.68243 1.70876 1.76665 1.79019 1.82903 Alpha virt. eigenvalues -- 1.82930 1.84633 1.86851 1.86983 1.88232 Alpha virt. eigenvalues -- 1.91245 1.91981 1.92638 1.92941 1.93521 Alpha virt. eigenvalues -- 1.97066 2.09945 2.11721 2.15823 2.21497 Alpha virt. eigenvalues -- 2.23434 2.23962 2.35182 2.37441 2.40706 Alpha virt. eigenvalues -- 2.43399 2.45110 2.46856 2.46950 2.47479 Alpha virt. eigenvalues -- 2.49903 2.50752 2.54045 2.63358 2.67341 Alpha virt. eigenvalues -- 2.68967 2.70138 2.71339 2.74373 2.74615 Alpha virt. eigenvalues -- 2.75403 2.83452 2.98220 3.04610 3.05597 Alpha virt. eigenvalues -- 3.07428 3.21432 3.22075 3.23071 3.24385 Alpha virt. eigenvalues -- 3.24901 3.28051 3.31196 3.32472 3.83888 Alpha virt. eigenvalues -- 4.00494 4.32690 4.33575 4.34321 4.34539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.878181 0.221595 -0.036520 -0.036469 0.240355 -0.028897 2 C 0.221595 4.703105 0.385504 0.385475 -0.041657 -0.003423 3 H -0.036520 0.385504 0.577906 -0.046740 -0.001177 0.004551 4 H -0.036469 0.385475 -0.046740 0.577845 -0.001165 -0.000778 5 C 0.240355 -0.041657 -0.001177 -0.001165 4.919931 0.388989 6 H -0.028897 -0.003423 0.004551 -0.000778 0.388989 0.502748 7 H -0.028195 0.003577 -0.000105 -0.000103 0.392232 -0.022793 8 H -0.028925 -0.003435 -0.000773 0.004550 0.389009 -0.023724 9 C 0.228397 -0.038929 0.005102 -0.007923 -0.042120 0.004010 10 H -0.029398 0.003905 -0.000135 -0.000082 -0.003224 0.000021 11 H -0.027525 -0.005758 0.000275 -0.000191 0.003522 -0.000179 12 H -0.029472 -0.002205 -0.000080 0.004086 -0.002984 0.000015 13 C 0.228392 -0.038983 -0.007954 0.005100 -0.042078 -0.003439 14 H -0.027565 -0.005771 -0.000195 0.000276 0.003523 0.000012 15 H -0.029405 0.003906 -0.000081 -0.000136 -0.003227 -0.000391 16 H -0.029502 -0.002216 0.004109 -0.000080 -0.002976 0.003293 17 O -0.060070 0.251858 -0.035985 -0.035952 0.002134 0.000007 18 H 0.004693 -0.019182 -0.002083 -0.002111 -0.000130 -0.000003 7 8 9 10 11 12 1 N -0.028195 -0.028925 0.228397 -0.029398 -0.027525 -0.029472 2 C 0.003577 -0.003435 -0.038929 0.003905 -0.005758 -0.002205 3 H -0.000105 -0.000773 0.005102 -0.000135 0.000275 -0.000080 4 H -0.000103 0.004550 -0.007923 -0.000082 -0.000191 0.004086 5 C 0.392232 0.389009 -0.042120 -0.003224 0.003522 -0.002984 6 H -0.022793 -0.023724 0.004010 0.000021 -0.000179 0.000015 7 H 0.493714 -0.022763 -0.003017 0.003150 0.000018 -0.000421 8 H -0.022763 0.502764 -0.003445 -0.000393 0.000013 0.003302 9 C -0.003017 -0.003445 4.939500 0.390351 0.390757 0.387623 10 H 0.003150 -0.000393 0.390351 0.505865 -0.021771 -0.024498 11 H 0.000018 0.000013 0.390757 -0.021771 0.467688 -0.021463 12 H -0.000421 0.003302 0.387623 -0.024498 -0.021463 0.510600 13 C -0.003010 0.004010 -0.046405 -0.003549 -0.002388 0.003829 14 H 0.000019 -0.000180 -0.002395 -0.000409 0.002615 0.000030 15 H 0.003154 0.000021 -0.003541 0.003275 -0.000408 0.000046 16 H -0.000423 0.000014 0.003832 0.000046 0.000030 -0.000202 17 O -0.000078 0.000006 -0.002406 0.000195 0.010295 -0.000689 18 H 0.000004 -0.000003 0.000177 0.000000 -0.000243 -0.000026 13 14 15 16 17 18 1 N 0.228392 -0.027565 -0.029405 -0.029502 -0.060070 0.004693 2 C -0.038983 -0.005771 0.003906 -0.002216 0.251858 -0.019182 3 H -0.007954 -0.000195 -0.000081 0.004109 -0.035985 -0.002083 4 H 0.005100 0.000276 -0.000136 -0.000080 -0.035952 -0.002111 5 C -0.042078 0.003523 -0.003227 -0.002976 0.002134 -0.000130 6 H -0.003439 0.000012 -0.000391 0.003293 0.000007 -0.000003 7 H -0.003010 0.000019 0.003154 -0.000423 -0.000078 0.000004 8 H 0.004010 -0.000180 0.000021 0.000014 0.000006 -0.000003 9 C -0.046405 -0.002395 -0.003541 0.003832 -0.002406 0.000177 10 H -0.003549 -0.000409 0.003275 0.000046 0.000195 0.000000 11 H -0.002388 0.002615 -0.000408 0.000030 0.010295 -0.000243 12 H 0.003829 0.000030 0.000046 -0.000202 -0.000689 -0.000026 13 C 4.939496 0.390762 0.390368 0.387626 -0.002458 0.000178 14 H 0.390762 0.467680 -0.021739 -0.021470 0.010322 -0.000244 15 H 0.390368 -0.021739 0.505794 -0.024489 0.000194 0.000000 16 H 0.387626 -0.021470 -0.024489 0.510646 -0.000690 -0.000026 17 O -0.002458 0.010322 0.000194 -0.000690 8.082707 0.299691 18 H 0.000178 -0.000244 0.000000 -0.000026 0.299691 0.356655 Mulliken charges: 1 1 N -0.409671 2 C 0.202634 3 H 0.154382 4 H 0.154396 5 C -0.198957 6 H 0.179981 7 H 0.185041 8 H 0.179951 9 C -0.199568 10 H 0.176651 11 H 0.204715 12 H 0.172510 13 C -0.199496 14 H 0.204726 15 H 0.176658 16 H 0.172477 17 O -0.519083 18 H 0.362653 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.409671 2 C 0.511412 5 C 0.346015 9 C 0.354308 13 C 0.354365 17 O -0.156429 Electronic spatial extent (au): = 875.3636 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2725 Y= -6.3268 Z= 1.4897 Tot= 6.8857 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9686 YY= -20.4955 ZZ= -26.2409 XY= 4.6202 XZ= 0.6777 YZ= 2.1218 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4003 YY= 5.0728 ZZ= -0.6726 XY= 4.6202 XZ= 0.6777 YZ= 2.1218 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.0574 YYY= 86.1343 ZZZ= -7.6816 XYY= 14.5428 XXY= 29.2536 XXZ= -7.6498 XZZ= 20.0956 YZZ= 39.6826 YYZ= -2.2946 XYZ= -0.0784 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.3136 YYYY= -460.6433 ZZZZ= -198.7506 XXXY= -58.7694 XXXZ= 12.5440 YYYX= -61.5598 YYYZ= -6.1798 ZZZX= 10.1236 ZZZY= 3.4827 XXYY= -124.0385 XXZZ= -84.4022 YYZZ= -111.2486 XXYZ= -4.4976 YYXZ= 3.0937 ZZXY= -18.8681 N-N= 2.860303943791D+02 E-N=-1.234273419318D+03 KE= 2.866394147560D+02 1\1\GINC-CX1-15-35-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 27-Jan-2014\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\N(CH3) 3(CH2OH) Optimization\\1,1\N,-0.6409595094,-1.3773000838,0.0016858967\ C,-0.1303010433,-0.6677708195,1.2461842954\H,-0.5026101249,-1.24170159 64,2.1045094907\H,0.9651793246,-0.7241670912,1.2076922362\C,-0.1302872 848,-2.7941875933,0.0175038718\H,-0.5002350119,-3.2984478703,0.9108284 294\H,-0.4957470541,-3.3052445059,-0.8730219645\H,0.9600938315,-2.7814 655089,0.0154948707\C,-0.1358362075,-0.665167258,-1.2330702787\H,-0.52 57225889,-1.1810213976,-2.1102930935\H,-0.4817633231,0.3656740479,-1.2 044094714\H,0.9542345375,-0.6972483445,-1.233388069\C,-2.1532338245,-1 .377892102,0.0024035254\H,-2.4994209201,-0.3472191257,0.0320635475\H,- 2.4965688117,-1.8773775954,-0.903274896\H,-2.5013795359,-1.9182361903, 0.8833585799\O,-0.6257019604,0.6258295247,1.1821213502\H,-0.3356155432 ,1.1379412101,1.9498906193\\Version=ES64L-G09RevD.01\HF=-289.3932221\R MSD=2.337e-09\RMSF=1.703e-05\Dipole=0.3008862,-0.5055885,0.1990244\Qua drupole=-3.2714936,3.7715396,-0.5000459,3.4350029,0.5038806,1.5774697\ PG=C01 [X(C4H12N1O1)]\\@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 8 minutes 58.9 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 17:35:02 2014.