Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/226471/Gau-27825.inp" -scrdir="/scratch/webmo-13362/226471/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27826. 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: EM64L-G09RevD.01 24-Apr-2013 26-Feb-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=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//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- C4H10ON O-protonated -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 N 2 B4 3 A3 4 D2 0 C 5 B5 2 A4 3 D3 0 H 6 B6 5 A5 2 D4 0 H 6 B7 5 A6 2 D5 0 H 6 B8 5 A7 2 D6 0 C 5 B9 2 A8 3 D7 0 H 10 B10 5 A9 2 D8 0 H 10 B11 5 A10 2 D9 0 H 10 B12 5 A11 2 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.52547 B2 1.22684 B3 1.82512 B4 1.37771 B5 1.4549 B6 1.08899 B7 1.09853 B8 1.09853 B9 1.45105 B10 1.08889 B11 1.09936 B12 1.09936 B13 1.09035 B14 1.09589 B15 1.09589 A1 120.48613 A2 95.06037 A3 121.91446 A4 119.09811 A5 108.32158 A6 110.56547 A7 110.56547 A8 125.49923 A9 111.36214 A10 110.66418 A11 110.66418 A12 107.03999 A13 112.066 A14 112.066 D1 -60.66334 D2 119.33666 D3 0. D4 0. D5 120.09966 D6 -120.09966 D7 180. D8 0. D9 120.35777 D10 -120.35777 D11 0. D12 119.25903 D13 -119.25903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5255 estimate D2E/DX2 ! ! R2 R(1,14) 1.0903 estimate D2E/DX2 ! ! R3 R(1,15) 1.0959 estimate D2E/DX2 ! ! R4 R(1,16) 1.0959 estimate D2E/DX2 ! ! R5 R(2,3) 1.2268 estimate D2E/DX2 ! ! R6 R(2,5) 1.3777 estimate D2E/DX2 ! ! R7 R(3,4) 1.8251 estimate D2E/DX2 ! ! R8 R(5,6) 1.4549 estimate D2E/DX2 ! ! R9 R(5,10) 1.4511 estimate D2E/DX2 ! ! R10 R(6,7) 1.089 estimate D2E/DX2 ! ! R11 R(6,8) 1.0985 estimate D2E/DX2 ! ! R12 R(6,9) 1.0985 estimate D2E/DX2 ! ! R13 R(10,11) 1.0889 estimate D2E/DX2 ! ! R14 R(10,12) 1.0994 estimate D2E/DX2 ! ! R15 R(10,13) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,14) 107.04 estimate D2E/DX2 ! ! A2 A(2,1,15) 112.066 estimate D2E/DX2 ! ! A3 A(2,1,16) 112.066 estimate D2E/DX2 ! ! A4 A(14,1,15) 108.8436 estimate D2E/DX2 ! ! A5 A(14,1,16) 108.8436 estimate D2E/DX2 ! ! A6 A(15,1,16) 107.9023 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.4861 estimate D2E/DX2 ! ! A8 A(1,2,5) 117.5994 estimate D2E/DX2 ! ! A9 A(3,2,5) 121.9145 estimate D2E/DX2 ! ! A10 A(2,3,4) 95.0604 estimate D2E/DX2 ! ! A11 A(2,5,6) 119.0981 estimate D2E/DX2 ! ! A12 A(2,5,10) 125.4992 estimate D2E/DX2 ! ! A13 A(6,5,10) 115.4027 estimate D2E/DX2 ! ! A14 A(5,6,7) 108.3216 estimate D2E/DX2 ! ! A15 A(5,6,8) 110.5655 estimate D2E/DX2 ! ! A16 A(5,6,9) 110.5655 estimate D2E/DX2 ! ! A17 A(7,6,8) 109.5919 estimate D2E/DX2 ! ! A18 A(7,6,9) 109.5919 estimate D2E/DX2 ! ! A19 A(8,6,9) 108.1956 estimate D2E/DX2 ! ! A20 A(5,10,11) 111.3621 estimate D2E/DX2 ! ! A21 A(5,10,12) 110.6642 estimate D2E/DX2 ! ! A22 A(5,10,13) 110.6642 estimate D2E/DX2 ! ! A23 A(11,10,12) 108.1708 estimate D2E/DX2 ! ! A24 A(11,10,13) 108.1708 estimate D2E/DX2 ! ! A25 A(12,10,13) 107.68 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(14,1,2,5) 180.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 119.259 estimate D2E/DX2 ! ! D4 D(15,1,2,5) -60.741 estimate D2E/DX2 ! ! D5 D(16,1,2,3) -119.259 estimate D2E/DX2 ! ! D6 D(16,1,2,5) 60.741 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -60.6633 estimate D2E/DX2 ! ! D8 D(5,2,3,4) 119.3367 estimate D2E/DX2 ! ! D9 D(1,2,5,6) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,5,10) 0.0 estimate D2E/DX2 ! ! D11 D(3,2,5,6) 0.0 estimate D2E/DX2 ! ! D12 D(3,2,5,10) 180.0 estimate D2E/DX2 ! ! D13 D(2,5,6,7) 0.0 estimate D2E/DX2 ! ! D14 D(2,5,6,8) 120.0997 estimate D2E/DX2 ! ! D15 D(2,5,6,9) -120.0997 estimate D2E/DX2 ! ! D16 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D17 D(10,5,6,8) -59.9003 estimate D2E/DX2 ! ! D18 D(10,5,6,9) 59.9003 estimate D2E/DX2 ! ! D19 D(2,5,10,11) 0.0 estimate D2E/DX2 ! ! D20 D(2,5,10,12) 120.3578 estimate D2E/DX2 ! ! D21 D(2,5,10,13) -120.3578 estimate D2E/DX2 ! ! D22 D(6,5,10,11) 180.0 estimate D2E/DX2 ! ! D23 D(6,5,10,12) -59.6422 estimate D2E/DX2 ! ! D24 D(6,5,10,13) 59.6422 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.525475 3 8 0 1.057229 0.000000 2.147886 4 1 0 1.647845 -1.584860 1.461983 5 7 0 -1.220939 0.000000 2.163751 6 6 0 -1.258991 0.000000 3.618152 7 1 0 -0.234515 0.000000 3.987396 8 1 0 -1.784715 0.889828 3.990418 9 1 0 -1.784715 -0.889828 3.990418 10 6 0 -2.514969 0.000000 1.507214 11 1 0 -2.409862 0.000000 0.423410 12 1 0 -3.096156 -0.887590 1.795293 13 1 0 -3.096156 0.887590 1.795293 14 1 0 1.042481 0.000000 -0.319514 15 1 0 -0.496391 -0.886042 -0.411697 16 1 0 -0.496391 0.886042 -0.411697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525475 0.000000 3 O 2.393981 1.226837 0.000000 4 H 2.713774 2.287183 1.825122 0.000000 5 N 2.484454 1.377711 2.278224 3.351744 0.000000 6 C 3.830938 2.442203 2.743458 3.951018 1.454899 7 H 3.994286 2.473065 2.247754 3.526014 2.073334 8 H 4.460990 3.170638 3.501909 4.929456 2.108637 9 H 4.460990 3.170638 3.501909 4.319552 2.108637 10 C 2.932024 2.515035 3.629196 4.454531 1.451053 11 H 2.446776 2.649902 3.872278 4.478326 2.107682 12 H 3.687421 3.232151 4.261778 4.806541 2.107134 13 H 3.687421 3.232151 4.261778 5.360005 2.107134 14 H 1.090347 2.119139 2.467444 2.460077 3.360011 15 H 1.095887 2.187260 3.122542 2.932025 2.818328 16 H 1.095887 2.187260 3.122542 3.770116 2.818328 6 7 8 9 10 6 C 0.000000 7 H 1.088987 0.000000 8 H 1.098527 1.787435 0.000000 9 H 1.098527 1.787435 1.779656 0.000000 10 C 2.456327 3.369240 2.737036 2.737036 0.000000 11 H 3.395715 4.175420 3.729094 3.729094 1.088888 12 H 2.736020 3.712428 3.114107 2.557040 1.099356 13 H 2.736020 3.712428 2.557040 3.114107 1.099356 14 H 4.560920 4.492237 5.230712 5.230712 3.999048 15 H 4.195988 4.495071 4.918547 4.586764 2.922661 16 H 4.195988 4.495071 4.586764 4.918547 2.922661 11 12 13 14 15 11 H 0.000000 12 H 1.772252 0.000000 13 H 1.772252 1.775180 0.000000 14 H 3.531375 4.731653 4.731653 0.000000 15 H 2.268005 3.410218 3.843872 1.778115 0.000000 16 H 2.268005 3.843872 3.410218 1.778115 1.772084 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652859 0.997898 -0.061464 2 6 0 -0.708241 -0.199910 -0.066453 3 8 0 -1.151983 -1.342296 -0.122820 4 1 0 -2.100667 -1.223389 1.431828 5 7 0 0.644549 0.053799 -0.005797 6 6 0 1.575000 -1.064676 -0.008598 7 1 0 1.000177 -1.988023 -0.062454 8 1 0 2.251937 -1.001335 -0.871446 9 1 0 2.183723 -1.062533 0.905849 10 6 0 1.252877 1.369390 0.062851 11 1 0 0.499321 2.155410 0.060995 12 1 0 1.853053 1.472004 0.978189 13 1 0 1.921095 1.533048 -0.794636 14 1 0 -2.668303 0.604234 -0.113992 15 1 0 -1.552449 1.597604 0.850259 16 1 0 -1.484526 1.658542 -0.919474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7349604 3.2288673 2.0302396 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 258.6280459326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.69D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.027809947 A.U. after 19 cycles NFock= 19 Conv=0.38D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.41367 -14.60995 -10.51979 -10.40528 -10.39359 Alpha occ. eigenvalues -- -10.37718 -1.30193 -1.15730 -0.94933 -0.91411 Alpha occ. eigenvalues -- -0.87526 -0.74355 -0.71082 -0.69258 -0.68502 Alpha occ. eigenvalues -- -0.63618 -0.62448 -0.59245 -0.58822 -0.58638 Alpha occ. eigenvalues -- -0.57700 -0.56546 -0.50865 -0.46931 Alpha virt. eigenvalues -- -0.37578 -0.20246 -0.07636 -0.05032 -0.03691 Alpha virt. eigenvalues -- -0.02619 -0.01529 -0.00719 -0.00507 0.00173 Alpha virt. eigenvalues -- 0.01744 0.02211 0.04248 0.06388 0.13136 Alpha virt. eigenvalues -- 0.16297 0.30020 0.30629 0.32388 0.34424 Alpha virt. eigenvalues -- 0.36828 0.41330 0.42216 0.45842 0.48898 Alpha virt. eigenvalues -- 0.50239 0.51395 0.56237 0.58674 0.61368 Alpha virt. eigenvalues -- 0.61898 0.65347 0.66632 0.69321 0.69665 Alpha virt. eigenvalues -- 0.71214 0.73367 0.74551 0.75309 0.78439 Alpha virt. eigenvalues -- 0.81045 0.83674 0.84770 0.86484 0.93288 Alpha virt. eigenvalues -- 1.09852 1.11039 1.16886 1.17755 1.22948 Alpha virt. eigenvalues -- 1.25826 1.30834 1.43845 1.52550 1.53078 Alpha virt. eigenvalues -- 1.54711 1.66125 1.67240 1.69973 1.74690 Alpha virt. eigenvalues -- 1.77639 1.79135 1.85530 1.86019 1.90317 Alpha virt. eigenvalues -- 2.00684 2.02720 2.04469 2.07919 2.10285 Alpha virt. eigenvalues -- 2.16482 2.18192 2.29340 2.31134 2.38265 Alpha virt. eigenvalues -- 2.41314 2.46106 2.70005 2.75346 2.93682 Alpha virt. eigenvalues -- 3.75720 3.76262 3.96136 4.09044 4.13797 Alpha virt. eigenvalues -- 4.28811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.287313 0.364974 -0.075681 -0.007674 -0.098289 0.004691 2 C 0.364974 4.453892 0.417551 -0.011304 0.335869 -0.031437 3 O -0.075681 0.417551 7.972756 0.116154 -0.072956 -0.008221 4 H -0.007674 -0.011304 0.116154 0.560368 -0.002897 0.000489 5 N -0.098289 0.335869 -0.072956 -0.002897 6.830170 0.254062 6 C 0.004691 -0.031437 -0.008221 0.000489 0.254062 5.065478 7 H 0.000686 -0.004367 0.012334 -0.000096 -0.032488 0.377295 8 H -0.000158 -0.000414 0.000136 -0.000039 -0.032325 0.377047 9 H -0.000089 0.001650 0.000520 0.000219 -0.035396 0.373090 10 C -0.000161 -0.037336 0.001853 -0.000001 0.272710 -0.049572 11 H 0.008986 -0.008672 0.000065 -0.000013 -0.026459 0.003786 12 H 0.000013 0.001849 -0.000020 0.000077 -0.034420 -0.001536 13 H -0.000241 0.000057 -0.000056 -0.000012 -0.033362 -0.001890 14 H 0.362870 -0.027164 0.000533 0.002912 0.004300 -0.000090 15 H 0.356572 -0.021812 0.001376 0.001142 -0.000976 -0.000126 16 H 0.362314 -0.017424 0.001491 0.000290 -0.000259 -0.000114 7 8 9 10 11 12 1 C 0.000686 -0.000158 -0.000089 -0.000161 0.008986 0.000013 2 C -0.004367 -0.000414 0.001650 -0.037336 -0.008672 0.001849 3 O 0.012334 0.000136 0.000520 0.001853 0.000065 -0.000020 4 H -0.000096 -0.000039 0.000219 -0.000001 -0.000013 0.000077 5 N -0.032488 -0.032325 -0.035396 0.272710 -0.026459 -0.034420 6 C 0.377295 0.377047 0.373090 -0.049572 0.003786 -0.001536 7 H 0.449644 -0.020344 -0.019988 0.003619 -0.000184 0.000009 8 H -0.020344 0.473189 -0.028275 -0.001334 -0.000011 -0.000755 9 H -0.019988 -0.028275 0.484563 -0.001096 0.000002 0.003815 10 C 0.003619 -0.001334 -0.001096 5.046150 0.374576 0.373357 11 H -0.000184 -0.000011 0.000002 0.374576 0.475707 -0.022376 12 H 0.000009 -0.000755 0.003815 0.373357 -0.022376 0.475287 13 H -0.000048 0.003757 -0.000909 0.375848 -0.022072 -0.028535 14 H -0.000012 0.000003 0.000002 0.000509 0.000183 -0.000013 15 H -0.000016 -0.000008 0.000021 -0.001584 -0.000138 0.000294 16 H -0.000017 0.000014 -0.000006 -0.001734 0.000037 0.000041 13 14 15 16 1 C -0.000241 0.362870 0.356572 0.362314 2 C 0.000057 -0.027164 -0.021812 -0.017424 3 O -0.000056 0.000533 0.001376 0.001491 4 H -0.000012 0.002912 0.001142 0.000290 5 N -0.033362 0.004300 -0.000976 -0.000259 6 C -0.001890 -0.000090 -0.000126 -0.000114 7 H -0.000048 -0.000012 -0.000016 -0.000017 8 H 0.003757 0.000003 -0.000008 0.000014 9 H -0.000909 0.000002 0.000021 -0.000006 10 C 0.375848 0.000509 -0.001584 -0.001734 11 H -0.022072 0.000183 -0.000138 0.000037 12 H -0.028535 -0.000013 0.000294 0.000041 13 H 0.474419 -0.000007 0.000012 0.000191 14 H -0.000007 0.471265 -0.020856 -0.015197 15 H 0.000012 -0.020856 0.482621 -0.019985 16 H 0.000191 -0.015197 -0.019985 0.446763 Mulliken charges: 1 1 C -0.566125 2 C 0.584088 3 O -0.367835 4 H 0.340384 5 N -0.327286 6 C -0.362952 7 H 0.233972 8 H 0.229518 9 H 0.221877 10 C -0.355803 11 H 0.216581 12 H 0.232914 13 H 0.232848 14 H 0.220760 15 H 0.223462 16 H 0.243596 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121693 2 C 0.584088 3 O -0.027451 5 N -0.327286 6 C 0.322415 10 C 0.326540 Electronic spatial extent (au): = 630.1324 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5907 Y= 0.9805 Z= 2.1499 Tot= 2.4356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.0694 YY= -29.2582 ZZ= -31.1355 XY= 0.6246 XZ= -4.8681 YZ= -2.9217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7517 YY= -2.4372 ZZ= -4.3145 XY= 0.6246 XZ= -4.8681 YZ= -2.9217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.6924 YYY= 2.4002 ZZZ= 5.0898 XYY= 1.8647 XXY= -4.4780 XXZ= 10.6581 XZZ= -6.1690 YZZ= -4.2007 YYZ= 3.0857 XYZ= 7.0474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -368.0876 YYYY= -279.3304 ZZZZ= -51.1793 XXXY= 14.4118 XXXZ= -23.0115 YYYX= 4.2892 YYYZ= -3.7128 ZZZX= -10.6230 ZZZY= -6.1811 XXYY= -102.2644 XXZZ= -58.7078 YYZZ= -50.7816 XXYZ= -14.1148 YYXZ= -6.9645 ZZXY= 10.4124 N-N= 2.586280459326D+02 E-N=-1.177124177153D+03 KE= 2.851607796144D+02 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002614121 -0.002157741 0.005899444 2 6 -0.107779096 0.002930675 -0.051879993 3 8 0.075260238 -0.058752252 0.020982541 4 1 -0.009434087 0.052557309 0.024805628 5 7 0.035743353 -0.002184321 -0.001541963 6 6 0.003546615 0.000059855 0.011600668 7 1 -0.001438384 0.000574607 0.003366565 8 1 0.001467402 -0.001038433 -0.002019619 9 1 -0.000482164 0.001119993 -0.003406188 10 6 -0.007958782 0.006481601 -0.012667001 11 1 -0.000303175 -0.000087870 0.000962607 12 1 0.004580670 0.000350378 0.002951005 13 1 0.002847591 -0.001571323 0.001148682 14 1 0.000698935 0.002146627 -0.002340213 15 1 -0.000677528 -0.000261686 0.001106792 16 1 0.001314291 -0.000167418 0.001031045 ------------------------------------------------------------------- Cartesian Forces: Max 0.107779096 RMS 0.024653960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079953414 RMS 0.014381477 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00429 0.00966 0.01016 0.01267 0.01581 Eigenvalues --- 0.01987 0.03982 0.05838 0.06866 0.07345 Eigenvalues --- 0.07436 0.07455 0.07483 0.07675 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.29845 0.33753 Eigenvalues --- 0.33753 0.33846 0.33846 0.34141 0.34141 Eigenvalues --- 0.34773 0.34930 0.34941 0.37610 0.38107 Eigenvalues --- 0.49523 0.92417 RFO step: Lambda=-5.02529575D-02 EMin= 4.28962819D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.05272442 RMS(Int)= 0.01175781 Iteration 2 RMS(Cart)= 0.01147750 RMS(Int)= 0.00009526 Iteration 3 RMS(Cart)= 0.00007529 RMS(Int)= 0.00008975 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88273 -0.00570 0.00000 -0.00846 -0.00846 2.87427 R2 2.06046 0.00135 0.00000 0.00176 0.00176 2.06222 R3 2.07093 0.00010 0.00000 0.00014 0.00014 2.07106 R4 2.07093 -0.00112 0.00000 -0.00148 -0.00148 2.06945 R5 2.31839 0.07995 0.00000 0.04251 0.04251 2.36089 R6 2.60350 -0.03350 0.00000 -0.03181 -0.03181 2.57168 R7 3.44898 -0.05801 0.00000 -0.27667 -0.27667 3.17231 R8 2.74936 0.00946 0.00000 0.01149 0.01149 2.76085 R9 2.74209 0.00418 0.00000 0.00502 0.00502 2.74712 R10 2.05789 -0.00021 0.00000 -0.00027 -0.00027 2.05761 R11 2.07591 -0.00223 0.00000 -0.00297 -0.00297 2.07295 R12 2.07591 -0.00183 0.00000 -0.00244 -0.00244 2.07347 R13 2.05770 -0.00099 0.00000 -0.00128 -0.00128 2.05642 R14 2.07748 -0.00193 0.00000 -0.00258 -0.00258 2.07490 R15 2.07748 -0.00247 0.00000 -0.00330 -0.00330 2.07418 A1 1.86820 0.00348 0.00000 0.00913 0.00913 1.87733 A2 1.95592 -0.00168 0.00000 -0.00368 -0.00369 1.95223 A3 1.95592 -0.00160 0.00000 -0.00497 -0.00497 1.95095 A4 1.89968 0.00049 0.00000 0.00333 0.00333 1.90301 A5 1.89968 -0.00185 0.00000 -0.00564 -0.00563 1.89405 A6 1.88325 0.00116 0.00000 0.00190 0.00188 1.88513 A7 2.10288 0.00794 0.00000 0.01371 0.01362 2.11650 A8 2.05250 0.01362 0.00000 0.02350 0.02341 2.07591 A9 2.12781 -0.02156 0.00000 -0.03720 -0.03728 2.09053 A10 1.65912 0.03314 0.00000 0.08165 0.08165 1.74076 A11 2.07865 0.00487 0.00000 0.00840 0.00838 2.08704 A12 2.19037 -0.00672 0.00000 -0.01159 -0.01161 2.17877 A13 2.01416 0.00185 0.00000 0.00320 0.00318 2.01734 A14 1.89057 0.00685 0.00000 0.01823 0.01826 1.90882 A15 1.92973 -0.00256 0.00000 -0.00718 -0.00722 1.92252 A16 1.92973 -0.00498 0.00000 -0.01277 -0.01279 1.91694 A17 1.91274 -0.00153 0.00000 -0.00282 -0.00280 1.90994 A18 1.91274 0.00022 0.00000 0.00222 0.00227 1.91501 A19 1.88837 0.00195 0.00000 0.00224 0.00215 1.89053 A20 1.94364 0.00263 0.00000 0.00767 0.00769 1.95133 A21 1.93145 -0.00736 0.00000 -0.01919 -0.01923 1.91222 A22 1.93145 -0.00241 0.00000 -0.00605 -0.00611 1.92535 A23 1.88794 0.00275 0.00000 0.00703 0.00706 1.89500 A24 1.88794 0.00142 0.00000 0.00551 0.00551 1.89345 A25 1.87937 0.00329 0.00000 0.00577 0.00566 1.88503 D1 0.00000 0.00033 0.00000 0.00571 0.00590 0.00590 D2 3.14159 -0.00264 0.00000 -0.01762 -0.01781 3.12378 D3 2.08146 0.00218 0.00000 0.01347 0.01366 2.09512 D4 -1.06013 -0.00080 0.00000 -0.00986 -0.01005 -1.07018 D5 -2.08146 0.00131 0.00000 0.00968 0.00988 -2.07158 D6 1.06013 -0.00167 0.00000 -0.01365 -0.01383 1.04630 D7 -1.05878 0.00350 0.00000 0.01689 0.01711 -1.04166 D8 2.08282 0.00661 0.00000 0.04125 0.04102 2.12384 D9 3.14159 0.00003 0.00000 0.00143 0.00125 -3.14034 D10 0.00000 -0.00118 0.00000 -0.00855 -0.00871 -0.00871 D11 0.00000 -0.00299 0.00000 -0.02225 -0.02209 -0.02209 D12 3.14159 -0.00420 0.00000 -0.03224 -0.03206 3.10953 D13 0.00000 -0.00070 0.00000 -0.00687 -0.00692 -0.00692 D14 2.09613 0.00017 0.00000 -0.00323 -0.00331 2.09283 D15 -2.09613 -0.00227 0.00000 -0.01334 -0.01332 -2.10945 D16 3.14159 0.00039 0.00000 0.00213 0.00215 -3.13944 D17 -1.04546 0.00127 0.00000 0.00577 0.00576 -1.03970 D18 1.04546 -0.00117 0.00000 -0.00434 -0.00425 1.04121 D19 0.00000 0.00120 0.00000 0.00764 0.00763 0.00763 D20 2.10064 0.00146 0.00000 0.00870 0.00862 2.10926 D21 -2.10064 -0.00072 0.00000 -0.00035 -0.00033 -2.10097 D22 3.14159 0.00002 0.00000 -0.00202 -0.00198 3.13961 D23 -1.04095 0.00029 0.00000 -0.00096 -0.00099 -1.04194 D24 1.04095 -0.00189 0.00000 -0.01001 -0.00994 1.03102 Item Value Threshold Converged? Maximum Force 0.079953 0.000450 NO RMS Force 0.014381 0.000300 NO Maximum Displacement 0.251040 0.001800 NO RMS Displacement 0.056511 0.001200 NO Predicted change in Energy=-2.167714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016420 -0.021789 -0.019892 2 6 0 -0.025761 -0.032376 1.501040 3 8 0 1.038103 -0.031297 2.156038 4 1 0 1.725293 -1.452015 1.583841 5 7 0 -1.220509 -0.014963 2.152390 6 6 0 -1.245705 -0.023238 3.613130 7 1 0 -0.225174 -0.050805 3.991725 8 1 0 -1.749651 0.876311 3.987510 9 1 0 -1.797235 -0.901697 3.970967 10 6 0 -2.520181 0.023985 1.502302 11 1 0 -2.429652 0.030199 0.417882 12 1 0 -3.106321 -0.855675 1.799319 13 1 0 -3.073685 0.920314 1.810479 14 1 0 1.025992 -0.020181 -0.342794 15 1 0 -0.518482 -0.902131 -0.437097 16 1 0 -0.506860 0.870498 -0.423061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520997 0.000000 3 O 2.418012 1.249332 0.000000 4 H 2.766056 2.255753 1.678714 0.000000 5 N 2.483684 1.360876 2.258674 3.326577 0.000000 6 C 3.835360 2.439113 2.709051 3.871207 1.460981 7 H 4.017149 2.498723 2.228451 3.400826 2.091682 8 H 4.457572 3.159121 3.456821 4.824310 2.107612 9 H 4.457858 3.161390 3.477170 4.290621 2.103838 10 C 2.930527 2.495057 3.618261 4.495473 1.453711 11 H 2.453169 2.637393 3.879471 4.562893 2.114848 12 H 3.681357 3.202600 4.240649 4.873043 2.094694 13 H 3.685741 3.208304 4.234592 5.358125 2.103784 14 H 1.091279 2.122747 2.498887 2.500219 3.357489 15 H 1.095960 2.180739 3.147326 3.069380 2.825836 16 H 1.095105 2.179175 3.138773 3.795290 2.815365 6 7 8 9 10 6 C 0.000000 7 H 1.088842 0.000000 8 H 1.096955 1.784263 0.000000 9 H 1.097235 1.787688 1.778722 0.000000 10 C 2.466194 3.386721 2.737961 2.733834 0.000000 11 H 3.407960 4.199838 3.731025 3.727304 1.088210 12 H 2.728508 3.708837 3.102984 2.536115 1.097990 13 H 2.735206 3.716843 2.548424 3.101090 1.097609 14 H 4.561792 4.511586 5.221056 5.230318 3.997708 15 H 4.207807 4.519430 4.925016 4.589798 2.936964 16 H 4.199463 4.518681 4.582324 4.910522 2.911540 11 12 13 14 15 11 H 0.000000 12 H 1.775112 0.000000 13 H 1.773812 1.776324 0.000000 14 H 3.538734 4.728923 4.725300 0.000000 15 H 2.291899 3.420618 3.860306 1.781047 0.000000 16 H 2.260623 3.830907 3.402906 1.774651 1.772723 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664945 0.997162 -0.044250 2 6 0 -0.703040 -0.181030 -0.050250 3 8 0 -1.118405 -1.356854 -0.126021 4 1 0 -2.071647 -1.410802 1.254740 5 7 0 0.635156 0.061101 0.000612 6 6 0 1.571680 -1.060212 -0.006013 7 1 0 1.015210 -1.995204 -0.047337 8 1 0 2.236325 -0.992350 -0.876043 9 1 0 2.187941 -1.035902 0.901487 10 6 0 1.238538 1.382705 0.051301 11 1 0 0.487473 2.170170 0.051604 12 1 0 1.843451 1.475957 0.962875 13 1 0 1.899985 1.532960 -0.811634 14 1 0 -2.677705 0.595760 -0.108161 15 1 0 -1.573905 1.593510 0.870740 16 1 0 -1.499376 1.661271 -0.899118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6956655 3.2752277 2.0324859 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 258.8287333464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.75D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003267 -0.000231 -0.004816 Ang= -0.67 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.054945492 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0103 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004291234 -0.003557120 0.005866396 2 6 -0.089863794 0.002818708 -0.036451022 3 8 0.076077955 -0.070304375 0.006337628 4 1 -0.022859441 0.066292881 0.027070562 5 7 0.034909937 -0.000523169 -0.005301629 6 6 0.000393555 -0.000738058 0.010045043 7 1 -0.001438818 0.000307275 0.001372699 8 1 0.001063810 -0.000580122 -0.001840775 9 1 -0.000189651 0.000976192 -0.002376158 10 6 -0.008378632 0.004420042 -0.007793231 11 1 0.000315193 -0.000211813 0.000795166 12 1 0.002834661 0.000500496 0.001473423 13 1 0.002095987 -0.001097461 0.000723283 14 1 0.000044060 0.001326603 -0.001858897 15 1 -0.000144598 0.000116405 0.000675130 16 1 0.000848541 0.000253514 0.001262381 ------------------------------------------------------------------- Cartesian Forces: Max 0.089863794 RMS 0.023908936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074688342 RMS 0.013435076 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.71D-02 DEPred=-2.17D-02 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2456D-01 Trust test= 1.25D+00 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.20902 0.00427 0.00959 0.01016 0.01107 Eigenvalues --- 0.01330 0.01859 0.02636 0.04019 0.06916 Eigenvalues --- 0.07349 0.07410 0.07582 0.07597 0.07810 Eigenvalues --- 0.15950 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20843 Eigenvalues --- 0.24762 0.24998 0.24999 0.29778 0.33699 Eigenvalues --- 0.33753 0.33824 0.33845 0.34132 0.34140 Eigenvalues --- 0.34755 0.34921 0.34938 0.37185 0.38051 Eigenvalues --- 0.45391 0.71328 RFO step: Lambda=-2.11834404D-01 EMin=-2.09018162D-01 I= 1 Eig= -2.09D-01 Dot1= 1.33D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.33D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.32D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.14110608 RMS(Int)= 0.04726406 Iteration 2 RMS(Cart)= 0.03011662 RMS(Int)= 0.02197397 Iteration 3 RMS(Cart)= 0.01996579 RMS(Int)= 0.00056914 Iteration 4 RMS(Cart)= 0.00008361 RMS(Int)= 0.00056781 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87427 -0.00593 0.00000 -0.00025 -0.00025 2.87401 R2 2.06222 0.00059 0.00000 -0.01137 -0.01137 2.05084 R3 2.07106 -0.00028 0.00000 -0.00553 -0.00553 2.06553 R4 2.06945 -0.00064 0.00000 0.00738 0.00738 2.07683 R5 2.36089 0.06283 0.00000 -0.14095 -0.14095 2.21994 R6 2.57168 -0.02910 0.00000 0.06360 0.06360 2.63529 R7 3.17231 -0.07469 0.00000 -0.44669 -0.44669 2.72562 R8 2.76085 0.00720 0.00000 -0.03499 -0.03499 2.72586 R9 2.74712 0.00504 0.00000 0.00925 0.00925 2.75636 R10 2.05761 -0.00088 0.00000 -0.00923 -0.00923 2.04838 R11 2.07295 -0.00159 0.00000 0.01030 0.01030 2.08325 R12 2.07347 -0.00146 0.00000 0.00625 0.00625 2.07973 R13 2.05642 -0.00077 0.00000 0.00362 0.00362 2.06004 R14 2.07490 -0.00152 0.00000 0.00699 0.00699 2.08189 R15 2.07418 -0.00175 0.00000 0.01167 0.01167 2.08585 A1 1.87733 0.00303 0.00000 -0.01263 -0.01260 1.86473 A2 1.95223 -0.00070 0.00000 0.02170 0.02176 1.97399 A3 1.95095 -0.00221 0.00000 -0.01109 -0.01109 1.93986 A4 1.90301 -0.00006 0.00000 -0.01363 -0.01355 1.88946 A5 1.89405 -0.00115 0.00000 0.01678 0.01674 1.91079 A6 1.88513 0.00109 0.00000 -0.00126 -0.00122 1.88391 A7 2.11650 0.00074 0.00000 -0.12703 -0.12711 1.98939 A8 2.07591 0.01038 0.00000 -0.06310 -0.06318 2.01273 A9 2.09053 -0.01116 0.00000 0.19062 0.19054 2.28107 A10 1.74076 0.02387 0.00000 -0.21938 -0.21938 1.52138 A11 2.08704 0.00614 0.00000 0.01864 0.01863 2.10567 A12 2.17877 -0.00485 0.00000 0.03602 0.03601 2.21478 A13 2.01734 -0.00129 0.00000 -0.05459 -0.05460 1.96274 A14 1.90882 0.00370 0.00000 -0.07400 -0.07381 1.83502 A15 1.92252 -0.00231 0.00000 0.00871 0.00825 1.93076 A16 1.91694 -0.00308 0.00000 0.04493 0.04490 1.96185 A17 1.90994 -0.00045 0.00000 0.02159 0.02129 1.93122 A18 1.91501 0.00050 0.00000 0.00307 0.00372 1.91872 A19 1.89053 0.00161 0.00000 -0.00333 -0.00393 1.88660 A20 1.95133 0.00081 0.00000 -0.04273 -0.04236 1.90896 A21 1.91222 -0.00392 0.00000 0.08061 0.08026 1.99248 A22 1.92535 -0.00186 0.00000 0.01432 0.01348 1.93883 A23 1.89500 0.00176 0.00000 -0.02374 -0.02299 1.87201 A24 1.89345 0.00132 0.00000 -0.00682 -0.00692 1.88652 A25 1.88503 0.00204 0.00000 -0.02264 -0.02402 1.86101 D1 0.00590 0.00039 0.00000 -0.00244 -0.00127 0.00462 D2 3.12378 -0.00207 0.00000 0.02367 0.02260 -3.13681 D3 2.09512 0.00185 0.00000 -0.01445 -0.01335 2.08177 D4 -1.07018 -0.00061 0.00000 0.01167 0.01053 -1.05966 D5 -2.07158 0.00118 0.00000 -0.00853 -0.00744 -2.07903 D6 1.04630 -0.00128 0.00000 0.01758 0.01643 1.06273 D7 -1.04166 0.00495 0.00000 0.03948 0.04009 -1.00157 D8 2.12384 0.00714 0.00000 0.01659 0.01598 2.13982 D9 -3.14034 -0.00017 0.00000 -0.00398 -0.00522 3.13762 D10 -0.00871 -0.00112 0.00000 0.00547 0.00453 -0.00418 D11 -0.02209 -0.00243 0.00000 0.01739 0.01833 -0.00377 D12 3.10953 -0.00339 0.00000 0.02684 0.02808 3.13761 D13 -0.00692 -0.00056 0.00000 0.00618 0.00570 -0.00122 D14 2.09283 -0.00021 0.00000 -0.00844 -0.00864 2.08419 D15 -2.10945 -0.00158 0.00000 0.02081 0.02122 -2.08823 D16 -3.13944 0.00033 0.00000 -0.00288 -0.00319 3.14056 D17 -1.03970 0.00068 0.00000 -0.01750 -0.01752 -1.05722 D18 1.04121 -0.00069 0.00000 0.01175 0.01234 1.05355 D19 0.00763 0.00081 0.00000 -0.01184 -0.01148 -0.00385 D20 2.10926 0.00090 0.00000 -0.01511 -0.01590 2.09336 D21 -2.10097 -0.00014 0.00000 0.01558 0.01609 -2.08488 D22 3.13961 -0.00007 0.00000 -0.00238 -0.00207 3.13754 D23 -1.04194 0.00003 0.00000 -0.00564 -0.00649 -1.04843 D24 1.03102 -0.00102 0.00000 0.02505 0.02551 1.05652 Item Value Threshold Converged? Maximum Force 0.074688 0.000450 NO RMS Force 0.013435 0.000300 NO Maximum Displacement 0.664374 0.001800 NO RMS Displacement 0.139361 0.001200 NO Predicted change in Energy=-5.090561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038636 -0.049527 0.047023 2 6 0 0.065637 -0.036526 1.567590 3 8 0 1.147219 -0.042209 2.026032 4 1 0 1.373722 -1.264132 1.293953 5 7 0 -1.184085 -0.020169 2.186179 6 6 0 -1.292479 -0.011620 3.624540 7 1 0 -0.270442 -0.021811 3.985511 8 1 0 -1.817455 0.894493 3.969016 9 1 0 -1.835159 -0.888247 4.009533 10 6 0 -2.486325 -0.009579 1.529227 11 1 0 -2.346059 -0.012470 0.448167 12 1 0 -3.124089 -0.872657 1.778372 13 1 0 -3.059393 0.894668 1.798060 14 1 0 1.071510 -0.066463 -0.285655 15 1 0 -0.468387 -0.925618 -0.365426 16 1 0 -0.459096 0.847008 -0.348343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520862 0.000000 3 O 2.268366 1.174743 0.000000 4 H 2.193753 1.814657 1.442338 0.000000 5 N 2.464122 1.394534 2.336902 2.980920 0.000000 6 C 3.817320 2.464983 2.916898 3.756202 1.442465 7 H 3.950694 2.441210 2.418623 3.389855 2.018004 8 H 4.440527 3.190561 3.666318 4.690334 2.101493 9 H 4.462739 3.209601 3.680304 4.220495 2.121810 10 C 2.928132 2.552393 3.667496 4.065614 1.458605 11 H 2.418483 2.658940 3.833214 4.014820 2.090676 12 H 3.698371 3.304224 4.358332 4.540729 2.157929 13 H 3.681769 3.268953 4.315703 4.956516 2.122343 14 H 1.085260 2.108837 2.313053 2.005219 3.346612 15 H 1.093034 2.193677 3.018223 2.502299 2.800491 16 H 1.099011 2.174115 3.001434 3.242417 2.775140 6 7 8 9 10 6 C 0.000000 7 H 1.083957 0.000000 8 H 1.102408 1.798091 0.000000 9 H 1.100544 1.788750 1.783289 0.000000 10 C 2.411557 3.308114 2.686504 2.710718 0.000000 11 H 3.346547 4.101350 3.674015 3.702881 1.090126 12 H 2.739437 3.706575 3.103068 2.576754 1.101690 13 H 2.698031 3.661027 2.501091 3.093242 1.103785 14 H 4.569582 4.477241 5.231805 5.250970 3.994399 15 H 4.175447 4.448225 4.890826 4.583637 2.915633 16 H 4.149165 4.424107 4.526255 4.888327 2.892865 11 12 13 14 15 11 H 0.000000 12 H 1.764851 0.000000 13 H 1.775939 1.768619 0.000000 14 H 3.495881 4.744809 4.725463 0.000000 15 H 2.240853 3.413420 3.835027 1.765161 0.000000 16 H 2.221207 3.818685 3.372071 1.783567 1.772732 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604824 0.995561 -0.045696 2 6 0 -0.718006 -0.239984 -0.048369 3 8 0 -1.311051 -1.253336 -0.086260 4 1 0 -1.977783 -0.825627 1.119091 5 7 0 0.653272 0.010015 -0.005693 6 6 0 1.599307 -1.078872 0.001349 7 1 0 0.995591 -1.978592 -0.030186 8 1 0 2.261295 -1.023827 -0.878450 9 1 0 2.229450 -1.081257 0.903629 10 6 0 1.304769 1.314389 0.035391 11 1 0 0.546767 2.097766 0.024012 12 1 0 1.930512 1.477989 0.927244 13 1 0 1.960048 1.458774 -0.841024 14 1 0 -2.631668 0.645633 -0.076204 15 1 0 -1.479384 1.611556 0.848472 16 1 0 -1.406804 1.627602 -0.922701 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0812201 3.1129849 2.0259940 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.8966972235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999704 0.010583 -0.003260 0.021660 Ang= 2.79 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.042310965 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0091 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013956390 -0.001074894 -0.004286087 2 6 -0.251154556 0.015993231 -0.106917025 3 8 0.175083640 -0.092835906 0.067724888 4 1 0.013364506 0.071440526 0.048804727 5 7 0.047655092 -0.004311287 -0.002828966 6 6 0.008874172 0.003464081 0.017986499 7 1 0.001435416 0.001091762 0.013193149 8 1 0.004344613 -0.003166713 -0.001702607 9 1 0.001824894 0.001420108 -0.005492911 10 6 -0.006359321 0.008895661 -0.025644376 11 1 -0.004343368 0.000872226 0.000653195 12 1 0.010942838 -0.000672436 0.005906669 13 1 0.006953549 -0.002770914 0.000777032 14 1 0.004982935 0.004964173 -0.006117132 15 1 -0.003326833 -0.001107026 -0.000346140 16 1 0.003678815 -0.002202593 -0.001710915 ------------------------------------------------------------------- Cartesian Forces: Max 0.251154556 RMS 0.052159561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.219083497 RMS 0.033970297 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72876. Iteration 1 RMS(Cart)= 0.08244378 RMS(Int)= 0.01292199 Iteration 2 RMS(Cart)= 0.01781895 RMS(Int)= 0.00029258 Iteration 3 RMS(Cart)= 0.00065407 RMS(Int)= 0.00011358 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00011358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87401 0.01260 0.00019 0.00000 0.00019 2.87420 R2 2.05084 0.00654 0.00829 0.00000 0.00829 2.05913 R3 2.06553 0.00256 0.00403 0.00000 0.00403 2.06956 R4 2.07683 -0.00285 -0.00538 0.00000 -0.00538 2.07145 R5 2.21994 0.21908 0.10272 0.00000 0.10272 2.32266 R6 2.63529 -0.06260 -0.04635 0.00000 -0.04635 2.58893 R7 2.72562 -0.08320 0.32553 0.00000 0.32553 3.05115 R8 2.72586 0.02269 0.02550 0.00000 0.02550 2.75136 R9 2.75636 0.00187 -0.00674 0.00000 -0.00674 2.74962 R10 2.04838 0.00574 0.00673 0.00000 0.00673 2.05511 R11 2.08325 -0.00520 -0.00751 0.00000 -0.00751 2.07574 R12 2.07973 -0.00395 -0.00456 0.00000 -0.00456 2.07517 R13 2.06004 -0.00121 -0.00264 0.00000 -0.00264 2.05740 R14 2.08189 -0.00447 -0.00509 0.00000 -0.00509 2.07680 R15 2.08585 -0.00569 -0.00851 0.00000 -0.00851 2.07735 A1 1.86473 0.00600 0.00918 0.00000 0.00918 1.87391 A2 1.97399 -0.00178 -0.01585 0.00000 -0.01587 1.95812 A3 1.93986 0.00237 0.00808 0.00000 0.00808 1.94794 A4 1.88946 0.00062 0.00987 0.00000 0.00986 1.89932 A5 1.91079 -0.00610 -0.01220 0.00000 -0.01219 1.89860 A6 1.88391 -0.00136 0.00089 0.00000 0.00088 1.88479 A7 1.98939 0.04842 0.09263 0.00000 0.09265 2.08204 A8 2.01273 0.01759 0.04605 0.00000 0.04606 2.05879 A9 2.28107 -0.06601 -0.13885 0.00000 -0.13885 2.14222 A10 1.52138 0.07340 0.15988 0.00000 0.15988 1.68126 A11 2.10567 -0.00515 -0.01358 0.00000 -0.01357 2.09209 A12 2.21478 -0.01172 -0.02624 0.00000 -0.02624 2.18854 A13 1.96274 0.01687 0.03979 0.00000 0.03979 2.00253 A14 1.83502 0.01913 0.05379 0.00000 0.05375 1.88877 A15 1.93076 -0.00189 -0.00601 0.00000 -0.00592 1.92484 A16 1.96185 -0.00946 -0.03272 0.00000 -0.03272 1.92912 A17 1.93122 -0.00682 -0.01551 0.00000 -0.01545 1.91577 A18 1.91872 -0.00394 -0.00271 0.00000 -0.00284 1.91589 A19 1.88660 0.00286 0.00286 0.00000 0.00298 1.88958 A20 1.90896 0.01077 0.03087 0.00000 0.03081 1.93977 A21 1.99248 -0.01735 -0.05849 0.00000 -0.05842 1.93405 A22 1.93883 -0.00513 -0.00982 0.00000 -0.00967 1.92916 A23 1.87201 0.00384 0.01675 0.00000 0.01661 1.88862 A24 1.88652 -0.00020 0.00505 0.00000 0.00507 1.89159 A25 1.86101 0.00889 0.01750 0.00000 0.01778 1.87879 D1 0.00462 -0.00089 0.00093 0.00000 0.00071 0.00533 D2 -3.13681 -0.00356 -0.01647 0.00000 -0.01627 3.13011 D3 2.08177 0.00278 0.00973 0.00000 0.00952 2.09129 D4 -1.05966 0.00010 -0.00767 0.00000 -0.00746 -1.06711 D5 -2.07903 0.00148 0.00542 0.00000 0.00522 -2.07381 D6 1.06273 -0.00119 -0.01198 0.00000 -0.01176 1.05097 D7 -1.00157 0.00410 -0.02921 0.00000 -0.02936 -1.03093 D8 2.13982 0.00730 -0.01165 0.00000 -0.01151 2.12832 D9 3.13762 0.00093 0.00381 0.00000 0.00407 -3.14149 D10 -0.00418 -0.00007 -0.00330 0.00000 -0.00310 -0.00728 D11 -0.00377 -0.00230 -0.01335 0.00000 -0.01356 -0.01733 D12 3.13761 -0.00330 -0.02046 0.00000 -0.02073 3.11689 D13 -0.00122 -0.00064 -0.00415 0.00000 -0.00406 -0.00528 D14 2.08419 0.00144 0.00630 0.00000 0.00634 2.09052 D15 -2.08823 -0.00271 -0.01547 0.00000 -0.01555 -2.10378 D16 3.14056 0.00022 0.00232 0.00000 0.00238 -3.14025 D17 -1.05722 0.00231 0.01277 0.00000 0.01278 -1.04445 D18 1.05355 -0.00185 -0.00899 0.00000 -0.00911 1.04444 D19 -0.00385 0.00123 0.00837 0.00000 0.00829 0.00444 D20 2.09336 0.00237 0.01159 0.00000 0.01175 2.10511 D21 -2.08488 -0.00222 -0.01173 0.00000 -0.01183 -2.09671 D22 3.13754 0.00030 0.00151 0.00000 0.00144 3.13899 D23 -1.04843 0.00144 0.00473 0.00000 0.00490 -1.04353 D24 1.05652 -0.00315 -0.01859 0.00000 -0.01868 1.03784 Item Value Threshold Converged? Maximum Force 0.219083 0.000450 NO RMS Force 0.033970 0.000300 NO Maximum Displacement 0.490357 0.001800 NO RMS Displacement 0.099599 0.001200 NO Predicted change in Energy=-2.841428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000654 -0.030258 0.000437 2 6 0 -0.000980 -0.032186 1.521396 3 8 0 1.070310 -0.030300 2.123907 4 1 0 1.633208 -1.404637 1.490445 5 7 0 -1.211638 -0.015649 2.162449 6 6 0 -1.261674 -0.016670 3.617547 7 1 0 -0.241166 -0.037157 3.992830 8 1 0 -1.773323 0.884559 3.981635 9 1 0 -1.809732 -0.895109 3.983435 10 6 0 -2.511169 0.012457 1.508563 11 1 0 -2.405542 0.014434 0.424971 12 1 0 -3.110745 -0.863363 1.793580 13 1 0 -3.072001 0.910635 1.803807 14 1 0 1.040971 -0.032817 -0.323700 15 1 0 -0.501015 -0.910728 -0.414880 16 1 0 -0.492404 0.861929 -0.402643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520961 0.000000 3 O 2.377664 1.229100 0.000000 4 H 2.602744 2.134280 1.614599 0.000000 5 N 2.478742 1.370005 2.282321 3.236360 0.000000 6 C 3.831076 2.446108 2.769350 3.851150 1.455959 7 H 3.999716 2.483083 2.283175 3.412507 2.071852 8 H 4.453518 3.167712 3.517723 4.801135 2.106016 9 H 4.459792 3.174564 3.535588 4.281174 2.108828 10 C 2.930106 2.510618 3.634208 4.379993 1.455039 11 H 2.443769 2.643149 3.869100 4.411406 2.108350 12 H 3.686493 3.230415 4.276019 4.784346 2.112177 13 H 3.684919 3.224877 4.259878 5.253348 2.108928 14 H 1.089646 2.118971 2.447784 2.350268 3.354918 15 H 1.095166 2.184269 3.112821 2.903294 2.819357 16 H 1.096164 2.177811 3.101871 3.638589 2.804842 6 7 8 9 10 6 C 0.000000 7 H 1.087517 0.000000 8 H 1.098434 1.788069 0.000000 9 H 1.098133 1.787895 1.780041 0.000000 10 C 2.451510 3.365554 2.724162 2.727761 0.000000 11 H 3.391451 4.173344 3.715733 3.720877 1.088730 12 H 2.731815 3.708612 3.103468 2.547373 1.098994 13 H 2.725221 3.701859 2.535780 3.099163 1.099284 14 H 4.564632 4.502924 5.224724 5.236551 3.997115 15 H 4.199811 4.500950 4.916418 4.588917 2.931317 16 H 4.186364 4.493513 4.567621 4.905121 2.906841 11 12 13 14 15 11 H 0.000000 12 H 1.772267 0.000000 13 H 1.774410 1.774450 0.000000 14 H 3.527207 4.733860 4.725772 0.000000 15 H 2.277827 3.419097 3.853557 1.776728 0.000000 16 H 2.250176 3.828281 3.394866 1.777087 1.772720 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645225 1.001472 -0.045754 2 6 0 -0.706447 -0.195189 -0.050227 3 8 0 -1.177311 -1.328665 -0.115074 4 1 0 -2.067801 -1.228588 1.228034 5 7 0 0.641348 0.045563 -0.001222 6 6 0 1.577624 -1.069424 -0.003591 7 1 0 1.005683 -1.993590 -0.042269 8 1 0 2.242007 -1.006959 -0.876087 9 1 0 2.197420 -1.053792 0.902778 10 6 0 1.261260 1.361065 0.046768 11 1 0 0.510324 2.149364 0.043463 12 1 0 1.871822 1.472173 0.953772 13 1 0 1.921751 1.507882 -0.819617 14 1 0 -2.663139 0.616521 -0.100464 15 1 0 -1.543552 1.603601 0.863362 16 1 0 -1.468747 1.656218 -0.906998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7960591 3.2262625 2.0300084 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 259.2465564081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.67D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.003238 -0.000772 0.007447 Ang= 0.93 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.007379 0.002492 -0.014251 Ang= -1.86 deg. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.056759844 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0101 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156359 -0.002702026 0.003836707 2 6 -0.126012491 0.005488858 -0.056134949 3 8 0.095344583 -0.077210625 0.022051919 4 1 -0.015470297 0.069357370 0.033897371 5 7 0.039203092 -0.001650249 -0.004602178 6 6 0.003051648 0.000530898 0.011625502 7 1 -0.000472110 0.000458666 0.004397047 8 1 0.001986691 -0.001316179 -0.001793574 9 1 0.000365042 0.001102284 -0.003252567 10 6 -0.007753067 0.005608439 -0.012578919 11 1 -0.000906707 0.000088718 0.000832067 12 1 0.005158243 0.000296932 0.002655358 13 1 0.003422776 -0.001570137 0.000704364 14 1 0.001262696 0.002210318 -0.002722747 15 1 -0.000932699 -0.000236163 0.000488328 16 1 0.001596239 -0.000457104 0.000596269 ------------------------------------------------------------------- Cartesian Forces: Max 0.126012491 RMS 0.029889955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097031837 RMS 0.017682560 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.05118 0.00429 0.00965 0.01016 0.01269 Eigenvalues --- 0.01583 0.01970 0.03992 0.06892 0.07367 Eigenvalues --- 0.07416 0.07466 0.07504 0.07696 0.15320 Eigenvalues --- 0.15967 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16650 0.23770 Eigenvalues --- 0.24989 0.24998 0.28415 0.31256 0.33752 Eigenvalues --- 0.33767 0.33845 0.33855 0.34139 0.34158 Eigenvalues --- 0.34790 0.34937 0.35061 0.37504 0.38092 Eigenvalues --- 0.48326 0.79945 RFO step: Lambda=-1.24432024D-01 EMin=-5.11762990D-02 Quartic linear search produced a step of -0.00211. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.04692594 RMS(Int)= 0.03707455 Iteration 2 RMS(Cart)= 0.02346770 RMS(Int)= 0.01208325 Iteration 3 RMS(Cart)= 0.01108744 RMS(Int)= 0.00002475 Iteration 4 RMS(Cart)= 0.00001821 RMS(Int)= 0.00002315 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87420 -0.00220 0.00000 -0.00990 -0.00990 2.86429 R2 2.05913 0.00201 0.00001 0.00177 0.00177 2.06091 R3 2.06956 0.00043 0.00000 -0.00065 -0.00065 2.06891 R4 2.07145 -0.00131 0.00000 -0.00131 -0.00132 2.07013 R5 2.32266 0.09703 0.00008 0.08020 0.08028 2.40294 R6 2.58893 -0.03983 -0.00004 -0.06053 -0.06057 2.52837 R7 3.05115 -0.07773 0.00026 -0.48313 -0.48288 2.56827 R8 2.75136 0.01080 0.00002 0.01734 0.01736 2.76872 R9 2.74962 0.00392 -0.00001 0.01306 0.01305 2.76268 R10 2.05511 0.00107 0.00001 -0.00122 -0.00122 2.05389 R11 2.07574 -0.00260 -0.00001 -0.00393 -0.00394 2.07180 R12 2.07517 -0.00215 0.00000 -0.00386 -0.00387 2.07130 R13 2.05740 -0.00092 0.00000 -0.00156 -0.00156 2.05584 R14 2.07680 -0.00236 0.00000 -0.00410 -0.00411 2.07269 R15 2.07735 -0.00284 -0.00001 -0.00425 -0.00425 2.07309 A1 1.87391 0.00354 0.00001 0.01174 0.01174 1.88565 A2 1.95812 -0.00105 -0.00001 0.00082 0.00079 1.95892 A3 1.94794 -0.00103 0.00001 -0.00863 -0.00861 1.93933 A4 1.89932 0.00022 0.00001 -0.00108 -0.00110 1.89821 A5 1.89860 -0.00227 -0.00001 -0.00523 -0.00521 1.89339 A6 1.88479 0.00054 0.00000 0.00223 0.00223 1.88702 A7 2.08204 0.01306 0.00007 0.00256 0.00263 2.08467 A8 2.05879 0.01390 0.00004 0.02703 0.02706 2.08585 A9 2.14222 -0.02699 -0.00011 -0.02969 -0.02980 2.11242 A10 1.68126 0.03624 0.00013 0.08675 0.08687 1.76813 A11 2.09209 0.00192 -0.00001 0.01660 0.01659 2.10869 A12 2.18854 -0.00614 -0.00002 -0.01203 -0.01205 2.17649 A13 2.00253 0.00421 0.00003 -0.00459 -0.00456 1.99798 A14 1.88877 0.00749 0.00004 0.01133 0.01139 1.90016 A15 1.92484 -0.00212 0.00000 -0.00772 -0.00774 1.91711 A16 1.92912 -0.00481 -0.00003 -0.00838 -0.00842 1.92070 A17 1.91577 -0.00209 -0.00001 -0.00155 -0.00154 1.91423 A18 1.91589 -0.00053 0.00000 0.00061 0.00063 1.91651 A19 1.88958 0.00197 0.00000 0.00561 0.00557 1.89515 A20 1.93977 0.00351 0.00002 0.00239 0.00242 1.94219 A21 1.93405 -0.00770 -0.00005 -0.01010 -0.01017 1.92388 A22 1.92916 -0.00283 -0.00001 -0.00726 -0.00728 1.92187 A23 1.88862 0.00247 0.00001 0.00446 0.00448 1.89309 A24 1.89159 0.00097 0.00000 0.00387 0.00388 1.89547 A25 1.87879 0.00387 0.00001 0.00730 0.00727 1.88606 D1 0.00533 0.00019 0.00000 0.00034 0.00036 0.00569 D2 3.13011 -0.00250 -0.00001 -0.00629 -0.00636 3.12375 D3 2.09129 0.00213 0.00001 0.00708 0.00714 2.09843 D4 -1.06711 -0.00056 -0.00001 0.00045 0.00041 -1.06670 D5 -2.07381 0.00134 0.00000 0.00435 0.00441 -2.06940 D6 1.05097 -0.00135 -0.00001 -0.00228 -0.00232 1.04866 D7 -1.03093 0.00484 -0.00002 0.03390 0.03395 -0.99698 D8 2.12832 0.00723 -0.00001 0.04028 0.04020 2.16852 D9 -3.14149 0.00006 0.00000 -0.00117 -0.00119 3.14051 D10 -0.00728 -0.00092 0.00000 -0.00349 -0.00351 -0.01079 D11 -0.01733 -0.00230 -0.00001 -0.00769 -0.00768 -0.02500 D12 3.11689 -0.00328 -0.00002 -0.01001 -0.01001 3.10688 D13 -0.00528 -0.00066 0.00000 -0.00133 -0.00134 -0.00662 D14 2.09052 0.00017 0.00000 -0.00081 -0.00084 2.08969 D15 -2.10378 -0.00181 -0.00001 -0.00414 -0.00413 -2.10791 D16 -3.14025 0.00026 0.00000 0.00079 0.00080 -3.13945 D17 -1.04445 0.00109 0.00001 0.00132 0.00131 -1.04313 D18 1.04444 -0.00089 -0.00001 -0.00201 -0.00199 1.04245 D19 0.00444 0.00099 0.00001 0.00199 0.00198 0.00642 D20 2.10511 0.00129 0.00001 0.00244 0.00242 2.10753 D21 -2.09671 -0.00066 -0.00001 0.00038 0.00037 -2.09633 D22 3.13899 0.00005 0.00000 -0.00014 -0.00013 3.13886 D23 -1.04353 0.00035 0.00000 0.00031 0.00030 -1.04322 D24 1.03784 -0.00160 -0.00001 -0.00176 -0.00174 1.03610 Item Value Threshold Converged? Maximum Force 0.097032 0.000450 NO RMS Force 0.017683 0.000300 NO Maximum Displacement 0.373974 0.001800 NO RMS Displacement 0.067376 0.001200 NO Predicted change in Energy=-5.792321D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019078 -0.056533 -0.017749 2 6 0 -0.031054 -0.067338 1.497885 3 8 0 1.071256 -0.084441 2.131560 4 1 0 1.650078 -1.206739 1.629077 5 7 0 -1.199893 -0.031342 2.147991 6 6 0 -1.244951 -0.041977 3.612403 7 1 0 -0.228708 -0.088008 3.995055 8 1 0 -1.735535 0.868480 3.976241 9 1 0 -1.814102 -0.910010 3.964526 10 6 0 -2.509910 0.032159 1.502151 11 1 0 -2.415812 0.040120 0.418354 12 1 0 -3.117904 -0.833577 1.791734 13 1 0 -3.040684 0.940177 1.814023 14 1 0 1.020381 -0.071866 -0.347395 15 1 0 -0.535936 -0.923243 -0.442371 16 1 0 -0.494394 0.849278 -0.409705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515720 0.000000 3 O 2.410215 1.271583 0.000000 4 H 2.611721 2.035104 1.359072 0.000000 5 N 2.466858 1.337953 2.271830 3.126206 0.000000 6 C 3.831576 2.438314 2.749457 3.697492 1.465143 7 H 4.018398 2.505065 2.272121 3.221684 2.087595 8 H 4.444528 3.150121 3.491273 4.612818 2.106915 9 H 4.450736 3.158113 3.516621 4.188427 2.109291 10 C 2.919282 2.480856 3.637926 4.342404 1.461946 11 H 2.438004 2.619925 3.887189 4.421761 2.115470 12 H 3.671614 3.194075 4.269163 4.785327 2.109328 13 H 3.671365 3.189499 4.249555 5.162044 2.108055 14 H 1.090585 2.123816 2.479509 2.364507 3.340391 15 H 1.094821 2.179925 3.148298 3.024884 2.818919 16 H 1.095467 2.166511 3.127478 3.603137 2.795538 6 7 8 9 10 6 C 0.000000 7 H 1.086872 0.000000 8 H 1.096351 1.784867 0.000000 9 H 1.096087 1.786084 1.780264 0.000000 10 C 2.461459 3.381256 2.724007 2.726742 0.000000 11 H 3.402882 4.194357 3.715847 3.720234 1.087903 12 H 2.729362 3.709171 3.095160 2.535107 1.096820 13 H 2.724601 3.704223 2.526607 3.090689 1.097033 14 H 4.562085 4.518557 5.212788 5.227758 3.986803 15 H 4.209575 4.525787 4.916650 4.588532 2.930961 16 H 4.187484 4.511208 4.558215 4.895981 2.895718 11 12 13 14 15 11 H 0.000000 12 H 1.772697 0.000000 13 H 1.774389 1.775574 0.000000 14 H 3.522263 4.720326 4.710436 0.000000 15 H 2.280976 3.415527 3.851935 1.776509 0.000000 16 H 2.243271 3.815906 3.381836 1.773960 1.773309 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.648369 1.006520 -0.029044 2 6 0 -0.693870 -0.170891 -0.035491 3 8 0 -1.159219 -1.352427 -0.101422 4 1 0 -1.975997 -1.378101 0.984530 5 7 0 0.625244 0.049871 0.000860 6 6 0 1.573600 -1.066934 -0.002883 7 1 0 1.017438 -2.000304 -0.031076 8 1 0 2.225276 -0.998811 -0.881895 9 1 0 2.197310 -1.033268 0.897816 10 6 0 1.247177 1.372493 0.034866 11 1 0 0.497919 2.161255 0.033388 12 1 0 1.862273 1.479301 0.936676 13 1 0 1.897669 1.506088 -0.838343 14 1 0 -2.665654 0.616888 -0.080967 15 1 0 -1.550030 1.614673 0.876004 16 1 0 -1.480384 1.655474 -0.895466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7421467 3.2838666 2.0326131 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 259.6449682510 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.80D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001767 -0.001127 -0.003648 Ang= -0.48 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.113768909 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0103 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003125350 -0.003153806 0.003647195 2 6 -0.079085067 0.003137010 -0.036039093 3 8 0.078829152 -0.093179518 -0.005643634 4 1 -0.032469022 0.087702572 0.038657256 5 7 0.025297969 0.000570908 -0.001001500 6 6 0.002333012 0.000251703 0.008612453 7 1 -0.000154769 0.000247708 0.002910644 8 1 0.001212665 -0.000778443 -0.001730250 9 1 0.000174107 0.000606519 -0.002629727 10 6 -0.006307736 0.003941107 -0.008935843 11 1 -0.000575816 0.000077113 0.000579670 12 1 0.003922898 0.000049809 0.002015380 13 1 0.002699982 -0.000933684 0.000761138 14 1 0.000517035 0.001627235 -0.002166516 15 1 -0.000716660 -0.000141732 0.000428754 16 1 0.001196900 -0.000024501 0.000534074 ------------------------------------------------------------------- Cartesian Forces: Max 0.093179518 RMS 0.026489311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100543595 RMS 0.015562046 Search for a local minimum. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -5.70D-02 DEPred=-5.79D-02 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 8.4853D-01 1.5221D+00 Trust test= 9.84D-01 RLast= 5.07D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03845 0.00429 0.00965 0.01016 0.01268 Eigenvalues --- 0.01551 0.01962 0.03986 0.06920 0.07366 Eigenvalues --- 0.07390 0.07550 0.07583 0.07661 0.15147 Eigenvalues --- 0.15906 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16806 0.23442 Eigenvalues --- 0.24892 0.24995 0.27441 0.31085 0.33752 Eigenvalues --- 0.33758 0.33844 0.33847 0.34135 0.34154 Eigenvalues --- 0.34806 0.34936 0.34989 0.37669 0.38042 Eigenvalues --- 0.45741 0.99829 RFO step: Lambda=-1.30642557D-01 EMin=-3.84458419D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.845 Iteration 1 RMS(Cart)= 0.04875213 RMS(Int)= 0.08089283 Iteration 2 RMS(Cart)= 0.02383865 RMS(Int)= 0.05590428 Iteration 3 RMS(Cart)= 0.02308637 RMS(Int)= 0.03090624 Iteration 4 RMS(Cart)= 0.02309960 RMS(Int)= 0.00590964 Iteration 5 RMS(Cart)= 0.00545186 RMS(Int)= 0.00006442 Iteration 6 RMS(Cart)= 0.00000348 RMS(Int)= 0.00006437 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86429 -0.00242 0.00000 -0.00835 -0.00835 2.85594 R2 2.06091 0.00113 0.00000 0.00182 0.00182 2.06273 R3 2.06891 0.00029 0.00000 -0.00019 -0.00019 2.06872 R4 2.07013 -0.00073 0.00000 -0.00065 -0.00065 2.06948 R5 2.40294 0.05671 0.00000 0.10017 0.10017 2.50311 R6 2.52837 -0.02460 0.00000 -0.06526 -0.06526 2.46311 R7 2.56827 -0.10054 0.00000 -0.83085 -0.83085 1.73742 R8 2.76872 0.00705 0.00000 0.02055 0.02055 2.78927 R9 2.76268 0.00284 0.00000 0.01569 0.01569 2.77836 R10 2.05389 0.00087 0.00000 0.00084 0.00084 2.05473 R11 2.07180 -0.00176 0.00000 -0.00467 -0.00467 2.06713 R12 2.07130 -0.00142 0.00000 -0.00433 -0.00433 2.06698 R13 2.05584 -0.00063 0.00000 -0.00158 -0.00158 2.05426 R14 2.07269 -0.00168 0.00000 -0.00536 -0.00536 2.06733 R15 2.07309 -0.00186 0.00000 -0.00467 -0.00467 2.06842 A1 1.88565 0.00309 0.00000 0.01671 0.01670 1.90236 A2 1.95892 -0.00088 0.00000 -0.00045 -0.00047 1.95844 A3 1.93933 -0.00111 0.00000 -0.00846 -0.00845 1.93088 A4 1.89821 0.00005 0.00000 -0.00248 -0.00252 1.89569 A5 1.89339 -0.00178 0.00000 -0.00801 -0.00797 1.88542 A6 1.88702 0.00058 0.00000 0.00236 0.00235 1.88937 A7 2.08467 0.00579 0.00000 -0.00775 -0.00778 2.07689 A8 2.08585 0.01314 0.00000 0.04999 0.04996 2.13581 A9 2.11242 -0.01898 0.00000 -0.04249 -0.04251 2.06991 A10 1.76813 0.02528 0.00000 0.09018 0.09018 1.85831 A11 2.10869 0.00103 0.00000 0.01189 0.01189 2.12057 A12 2.17649 -0.00333 0.00000 -0.00666 -0.00666 2.16983 A13 1.99798 0.00229 0.00000 -0.00525 -0.00525 1.99273 A14 1.90016 0.00518 0.00000 0.01490 0.01494 1.91511 A15 1.91711 -0.00215 0.00000 -0.01212 -0.01215 1.90496 A16 1.92070 -0.00385 0.00000 -0.01332 -0.01334 1.90736 A17 1.91423 -0.00101 0.00000 0.00054 0.00058 1.91481 A18 1.91651 -0.00003 0.00000 0.00130 0.00135 1.91786 A19 1.89515 0.00181 0.00000 0.00856 0.00846 1.90361 A20 1.94219 0.00262 0.00000 0.00770 0.00773 1.94992 A21 1.92388 -0.00582 0.00000 -0.01661 -0.01666 1.90723 A22 1.92187 -0.00267 0.00000 -0.01367 -0.01373 1.90815 A23 1.89309 0.00197 0.00000 0.00651 0.00653 1.89963 A24 1.89547 0.00098 0.00000 0.00540 0.00543 1.90090 A25 1.88606 0.00310 0.00000 0.01140 0.01126 1.89731 D1 0.00569 0.00041 0.00000 0.00328 0.00335 0.00904 D2 3.12375 -0.00208 0.00000 -0.00983 -0.00995 3.11379 D3 2.09843 0.00197 0.00000 0.01094 0.01105 2.10947 D4 -1.06670 -0.00052 0.00000 -0.00217 -0.00225 -1.06895 D5 -2.06940 0.00131 0.00000 0.00764 0.00776 -2.06164 D6 1.04866 -0.00118 0.00000 -0.00547 -0.00554 1.04311 D7 -0.99698 0.00634 0.00000 0.05175 0.05200 -0.94498 D8 2.16852 0.00842 0.00000 0.06378 0.06353 2.23204 D9 3.14051 0.00026 0.00000 0.00407 0.00405 -3.13862 D10 -0.01079 -0.00046 0.00000 0.00194 0.00191 -0.00888 D11 -0.02500 -0.00193 0.00000 -0.00875 -0.00872 -0.03373 D12 3.10688 -0.00264 0.00000 -0.01088 -0.01086 3.09602 D13 -0.00662 -0.00048 0.00000 -0.00125 -0.00125 -0.00788 D14 2.08969 0.00017 0.00000 0.00126 0.00120 2.09089 D15 -2.10791 -0.00132 0.00000 -0.00401 -0.00396 -2.11187 D16 -3.13945 0.00019 0.00000 0.00070 0.00070 -3.13874 D17 -1.04313 0.00084 0.00000 0.00321 0.00315 -1.03998 D18 1.04245 -0.00065 0.00000 -0.00207 -0.00200 1.04045 D19 0.00642 0.00068 0.00000 0.00131 0.00131 0.00773 D20 2.10753 0.00099 0.00000 0.00346 0.00339 2.11092 D21 -2.09633 -0.00049 0.00000 -0.00139 -0.00134 -2.09767 D22 3.13886 0.00000 0.00000 -0.00062 -0.00061 3.13825 D23 -1.04322 0.00031 0.00000 0.00153 0.00147 -1.04175 D24 1.03610 -0.00116 0.00000 -0.00332 -0.00325 1.03285 Item Value Threshold Converged? Maximum Force 0.100544 0.000450 NO RMS Force 0.015562 0.000300 NO Maximum Displacement 0.603265 0.001800 NO RMS Displacement 0.104856 0.001200 NO Predicted change in Energy=-1.082509D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019546 -0.093917 -0.048210 2 6 0 -0.067838 -0.118782 1.462114 3 8 0 1.069087 -0.164278 2.140251 4 1 0 1.536256 -0.887505 1.817758 5 7 0 -1.187993 -0.056576 2.125656 6 6 0 -1.212485 -0.078634 3.601306 7 1 0 -0.197929 -0.158823 3.984059 8 1 0 -1.672646 0.844181 3.966319 9 1 0 -1.806463 -0.932375 3.939998 10 6 0 -2.515285 0.054132 1.503030 11 1 0 -2.450623 0.070202 0.418006 12 1 0 -3.129382 -0.798406 1.807760 13 1 0 -2.999394 0.974967 1.843279 14 1 0 1.022609 -0.128510 -0.371006 15 1 0 -0.551518 -0.940889 -0.493249 16 1 0 -0.463096 0.830353 -0.433290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511300 0.000000 3 O 2.445288 1.324590 0.000000 4 H 2.555804 1.813983 0.919404 0.000000 5 N 2.468270 1.303420 2.259695 2.864746 0.000000 6 C 3.839571 2.426515 2.710644 3.375040 1.476018 7 H 4.036734 2.525616 2.237183 2.869012 2.108161 8 H 4.441758 3.126300 3.445086 4.232269 2.105776 9 H 4.449931 3.134432 3.478197 3.959758 2.107455 10 C 2.942274 2.453889 3.647119 4.171416 1.470247 11 H 2.480812 2.608360 3.925490 4.332633 2.127529 12 H 3.689445 3.155061 4.259086 4.666499 2.102466 13 H 3.687782 3.152077 4.235400 4.903220 2.103567 14 H 1.091550 2.132955 2.511941 2.372887 3.335454 15 H 1.094722 2.175604 3.188229 3.114868 2.836508 16 H 1.095124 2.156303 3.155945 3.466361 2.803627 6 7 8 9 10 6 C 0.000000 7 H 1.087315 0.000000 8 H 1.093879 1.783570 0.000000 9 H 1.093798 1.785415 1.781782 0.000000 10 C 2.473394 3.401617 2.720664 2.722947 0.000000 11 H 3.418851 4.224195 3.714138 3.718135 1.087068 12 H 2.722017 3.706584 3.078888 2.512867 1.093982 13 H 2.719150 3.703596 2.506924 3.075267 1.094562 14 H 4.558223 4.522966 5.198357 5.218678 4.007750 15 H 4.236242 4.558831 4.932662 4.607455 2.971797 16 H 4.203072 4.534507 4.562869 4.902805 2.926318 11 12 13 14 15 11 H 0.000000 12 H 1.773868 0.000000 13 H 1.775148 1.778485 0.000000 14 H 3.567264 4.736540 4.721994 0.000000 15 H 2.336513 3.458370 3.888697 1.775607 0.000000 16 H 2.291899 3.845028 3.411230 1.769354 1.774461 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685615 0.982936 -0.010362 2 6 0 -0.679509 -0.144795 -0.011653 3 8 0 -1.115415 -1.394138 -0.072210 4 1 0 -1.715705 -1.494516 0.616905 5 7 0 0.606456 0.067210 0.004244 6 6 0 1.572224 -1.048985 -0.001090 7 1 0 1.038380 -1.996171 -0.011262 8 1 0 2.204371 -0.972202 -0.890508 9 1 0 2.201708 -0.986268 0.891217 10 6 0 1.226828 1.400126 0.014192 11 1 0 0.481032 2.191014 0.014470 12 1 0 1.849935 1.501802 0.907611 13 1 0 1.861277 1.511055 -0.870814 14 1 0 -2.691631 0.561639 -0.054202 15 1 0 -1.606772 1.606818 0.885724 16 1 0 -1.548047 1.623779 -0.887683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6921136 3.3414175 2.0338915 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 261.1043939139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.78D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.000012 -0.002416 -0.010591 Ang= -1.24 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.175144495 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003884338 -0.003519060 0.004052465 2 6 -0.016519035 0.003372816 -0.015077424 3 8 -0.037701667 0.037617742 0.025660592 4 1 0.047030988 -0.043098085 -0.022424214 5 7 0.002131844 0.002587178 0.007048541 6 6 0.002028688 0.000068552 0.005138633 7 1 -0.000901906 0.000254361 0.000706963 8 1 0.000118031 -0.000091546 -0.001190451 9 1 -0.000504158 0.000097380 -0.001740492 10 6 -0.003131562 0.002420657 -0.004701594 11 1 0.000770234 -0.000068203 -0.000155071 12 1 0.001841215 -0.000306556 0.001329664 13 1 0.001357802 -0.000364531 0.000732729 14 1 0.000088386 0.000741416 -0.000680423 15 1 -0.000877763 -0.000108705 0.000726491 16 1 0.000384564 0.000396584 0.000573589 ------------------------------------------------------------------- Cartesian Forces: Max 0.047030988 RMS 0.013516454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065665059 RMS 0.009015931 Search for a local minimum. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.14D-02 DEPred=-1.08D-01 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 8.53D-01 DXNew= 1.4270D+00 2.5584D+00 Trust test= 5.67D-01 RLast= 8.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00429 0.00965 0.01016 0.01271 0.01504 Eigenvalues --- 0.01970 0.03934 0.06937 0.07296 0.07403 Eigenvalues --- 0.07611 0.07699 0.07711 0.15114 0.15901 Eigenvalues --- 0.15986 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16695 0.20943 0.23908 Eigenvalues --- 0.24914 0.25002 0.27776 0.31114 0.33753 Eigenvalues --- 0.33767 0.33845 0.33857 0.34137 0.34155 Eigenvalues --- 0.34807 0.34937 0.34992 0.37754 0.38042 Eigenvalues --- 0.46931 1.06184 RFO step: Lambda=-1.19458287D-02 EMin= 4.28936515D-03 Quartic linear search produced a step of -0.12372. Iteration 1 RMS(Cart)= 0.06179575 RMS(Int)= 0.01051714 Iteration 2 RMS(Cart)= 0.01191274 RMS(Int)= 0.00045612 Iteration 3 RMS(Cart)= 0.00034708 RMS(Int)= 0.00029948 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00029948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85594 -0.00460 0.00103 -0.03100 -0.02997 2.82597 R2 2.06273 0.00026 -0.00023 -0.00006 -0.00029 2.06244 R3 2.06872 0.00022 0.00002 -0.00046 -0.00044 2.06829 R4 2.06948 -0.00002 0.00008 -0.00072 -0.00064 2.06885 R5 2.50311 0.00985 -0.01239 0.02228 0.00989 2.51300 R6 2.46311 0.00068 0.00807 -0.02152 -0.01345 2.44966 R7 1.73742 0.06567 0.10279 0.01775 0.12054 1.85797 R8 2.78927 0.00290 -0.00254 0.01195 0.00941 2.79868 R9 2.77836 0.00056 -0.00194 0.00698 0.00504 2.78340 R10 2.05473 -0.00061 -0.00010 -0.00392 -0.00402 2.05071 R11 2.06713 -0.00052 0.00058 -0.00292 -0.00235 2.06478 R12 2.06698 -0.00034 0.00054 -0.00235 -0.00182 2.06516 R13 2.05426 0.00020 0.00020 -0.00064 -0.00045 2.05381 R14 2.06733 -0.00043 0.00066 -0.00261 -0.00195 2.06538 R15 2.06842 -0.00068 0.00058 -0.00349 -0.00291 2.06551 A1 1.90236 0.00141 -0.00207 0.01620 0.01415 1.91651 A2 1.95844 -0.00118 0.00006 -0.00777 -0.00776 1.95068 A3 1.93088 -0.00104 0.00105 -0.01690 -0.01589 1.91499 A4 1.89569 0.00060 0.00031 0.00744 0.00775 1.90345 A5 1.88542 -0.00047 0.00099 -0.00457 -0.00354 1.88188 A6 1.88937 0.00072 -0.00029 0.00594 0.00554 1.89491 A7 2.07689 -0.00135 0.00096 -0.02008 -0.01994 2.05695 A8 2.13581 0.00623 -0.00618 0.04450 0.03739 2.17320 A9 2.06991 -0.00493 0.00526 -0.02690 -0.02244 2.04747 A10 1.85831 0.02128 -0.01116 0.14927 0.13811 1.99643 A11 2.12057 0.00389 -0.00147 0.02567 0.02411 2.14469 A12 2.16983 -0.00466 0.00082 -0.02200 -0.02124 2.14859 A13 1.99273 0.00077 0.00065 -0.00390 -0.00332 1.98940 A14 1.91511 0.00237 -0.00185 0.01629 0.01449 1.92959 A15 1.90496 -0.00164 0.00150 -0.01738 -0.01597 1.88899 A16 1.90736 -0.00264 0.00165 -0.02116 -0.01959 1.88777 A17 1.91481 0.00004 -0.00007 0.00422 0.00419 1.91900 A18 1.91786 0.00066 -0.00017 0.01045 0.01034 1.92820 A19 1.90361 0.00117 -0.00105 0.00723 0.00594 1.90955 A20 1.94992 -0.00007 -0.00096 -0.00162 -0.00260 1.94731 A21 1.90723 -0.00293 0.00206 -0.02216 -0.02019 1.88703 A22 1.90815 -0.00147 0.00170 -0.01252 -0.01089 1.89725 A23 1.89963 0.00168 -0.00081 0.01374 0.01289 1.91251 A24 1.90090 0.00125 -0.00067 0.01307 0.01238 1.91328 A25 1.89731 0.00162 -0.00139 0.01009 0.00854 1.90586 D1 0.00904 0.00055 -0.00041 0.04656 0.04634 0.05538 D2 3.11379 -0.00110 0.00123 -0.03427 -0.03327 3.08052 D3 2.10947 0.00150 -0.00137 0.06187 0.06067 2.17015 D4 -1.06895 -0.00015 0.00028 -0.01897 -0.01894 -1.08789 D5 -2.06164 0.00088 -0.00096 0.05227 0.05158 -2.01006 D6 1.04311 -0.00077 0.00069 -0.02857 -0.02803 1.01508 D7 -0.94498 0.00807 -0.00643 0.19146 0.18617 -0.75881 D8 2.23204 0.00942 -0.00786 0.26769 0.25869 2.49073 D9 -3.13862 0.00039 -0.00050 0.01928 0.01897 -3.11965 D10 -0.00888 -0.00008 -0.00024 -0.00536 -0.00544 -0.01432 D11 -0.03373 -0.00118 0.00108 -0.06112 -0.06020 -0.09393 D12 3.09602 -0.00165 0.00134 -0.08576 -0.08462 3.01140 D13 -0.00788 -0.00029 0.00016 -0.01714 -0.01714 -0.02502 D14 2.09089 0.00020 -0.00015 -0.01275 -0.01317 2.07771 D15 -2.11187 -0.00092 0.00049 -0.02686 -0.02641 -2.13828 D16 -3.13874 0.00017 -0.00009 0.00531 0.00538 -3.13337 D17 -1.03998 0.00066 -0.00039 0.00970 0.00935 -1.03063 D18 1.04045 -0.00046 0.00025 -0.00441 -0.00389 1.03656 D19 0.00773 0.00039 -0.00016 0.01659 0.01624 0.02397 D20 2.11092 0.00049 -0.00042 0.01796 0.01732 2.12824 D21 -2.09767 -0.00015 0.00017 0.00964 0.00969 -2.08798 D22 3.13825 -0.00003 0.00008 -0.00625 -0.00602 3.13223 D23 -1.04175 0.00007 -0.00018 -0.00488 -0.00494 -1.04669 D24 1.03285 -0.00057 0.00040 -0.01320 -0.01257 1.02028 Item Value Threshold Converged? Maximum Force 0.065665 0.000450 NO RMS Force 0.009016 0.000300 NO Maximum Displacement 0.377932 0.001800 NO RMS Displacement 0.069590 0.001200 NO Predicted change in Energy=-1.026463D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024908 -0.128673 -0.044450 2 6 0 -0.101045 -0.167080 1.448557 3 8 0 1.041238 -0.157994 2.129393 4 1 0 1.736248 -0.749795 1.764150 5 7 0 -1.200488 -0.084512 2.130326 6 6 0 -1.231484 -0.099363 3.610923 7 1 0 -0.229434 -0.212143 4.011933 8 1 0 -1.666164 0.842846 3.953196 9 1 0 -1.866647 -0.929447 3.930018 10 6 0 -2.524437 0.076803 1.505344 11 1 0 -2.455223 0.091812 0.420824 12 1 0 -3.153343 -0.759615 1.820667 13 1 0 -2.966870 1.012034 1.857901 14 1 0 1.018865 -0.154137 -0.362318 15 1 0 -0.557788 -0.969290 -0.499764 16 1 0 -0.464766 0.803694 -0.412920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495440 0.000000 3 O 2.421387 1.329824 0.000000 4 H 2.599711 1.953152 0.983194 0.000000 5 N 2.472567 1.296302 2.242930 3.033332 0.000000 6 C 3.849472 2.440964 2.713602 3.555428 1.480996 7 H 4.062393 2.566984 2.271893 3.034057 2.121245 8 H 4.429305 3.121340 3.414376 4.347969 2.097547 9 H 4.453048 3.139459 3.506164 4.207626 2.096802 10 C 2.948174 2.436295 3.627480 4.347837 1.472911 11 H 2.484255 2.581746 3.899596 4.481212 2.127874 12 H 3.696465 3.131467 4.248738 4.889928 2.089330 13 H 3.684466 3.125831 4.184208 5.023161 2.096839 14 H 1.091398 2.129234 2.491815 2.321921 3.338210 15 H 1.094490 2.155948 3.182381 3.230494 2.848380 16 H 1.094786 2.130679 3.107451 3.463731 2.792543 6 7 8 9 10 6 C 0.000000 7 H 1.085187 0.000000 8 H 1.092637 1.783437 0.000000 9 H 1.092837 1.789330 1.783747 0.000000 10 C 2.477141 3.410794 2.704706 2.706339 0.000000 11 H 3.422107 4.235869 3.696528 3.701869 1.086831 12 H 2.708227 3.694674 3.054057 2.476650 1.092953 13 H 2.705523 3.692156 2.471987 3.045243 1.093023 14 H 4.566587 4.549251 5.179481 5.229860 4.012043 15 H 4.255395 4.586556 4.933679 4.619272 2.997079 16 H 4.194602 4.546057 4.528561 4.881615 2.906949 11 12 13 14 15 11 H 0.000000 12 H 1.780972 0.000000 13 H 1.781512 1.781825 0.000000 14 H 3.569746 4.747562 4.709077 0.000000 15 H 2.360864 3.487875 3.909975 1.780224 0.000000 16 H 2.272404 3.829007 3.385344 1.766681 1.777546 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687760 0.975999 0.005890 2 6 0 -0.673914 -0.123137 0.024821 3 8 0 -1.110907 -1.373609 -0.092606 4 1 0 -1.908946 -1.576881 0.444500 5 7 0 0.609233 0.061071 0.023792 6 6 0 1.581841 -1.055762 0.015652 7 1 0 1.066118 -2.010348 0.036328 8 1 0 2.184792 -0.977348 -0.892178 9 1 0 2.227891 -0.951214 0.890856 10 6 0 1.230258 1.396121 -0.014141 11 1 0 0.482462 2.184789 -0.016228 12 1 0 1.868759 1.499142 0.866908 13 1 0 1.845362 1.471123 -0.914542 14 1 0 -2.691814 0.552057 -0.051545 15 1 0 -1.617277 1.608538 0.896303 16 1 0 -1.537262 1.602190 -0.879430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7406481 3.3197283 2.0332339 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.8641733948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.55D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000485 0.000542 0.000953 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.183290479 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001989280 -0.004084651 -0.002433046 2 6 0.016417555 0.003395749 -0.005203350 3 8 -0.001935610 -0.011618333 0.008739930 4 1 -0.005453056 0.010239634 -0.003802105 5 7 -0.005723278 0.002422845 0.006155876 6 6 0.000153773 0.000193346 -0.000569119 7 1 0.000812728 -0.000325048 -0.000027395 8 1 0.000088828 0.000176591 0.000438076 9 1 -0.000099405 0.000013173 0.000132724 10 6 -0.000579620 -0.001033410 -0.000523960 11 1 -0.000192807 -0.000167609 -0.000125165 12 1 -0.000725980 0.000172145 -0.000410866 13 1 -0.000066510 0.000210037 -0.000087401 14 1 -0.000255148 -0.000136540 -0.000152753 15 1 -0.000525548 0.000370025 -0.000988190 16 1 0.000073356 0.000172046 -0.001143254 ------------------------------------------------------------------- Cartesian Forces: Max 0.016417555 RMS 0.004036746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008605461 RMS 0.002492375 Search for a local minimum. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.15D-03 DEPred=-1.03D-02 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 2.4000D+00 1.2241D+00 Trust test= 7.94D-01 RLast= 4.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00428 0.00964 0.01016 0.01275 0.01536 Eigenvalues --- 0.01972 0.02327 0.07000 0.07304 0.07477 Eigenvalues --- 0.07581 0.07865 0.07885 0.13982 0.15907 Eigenvalues --- 0.15986 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16494 0.23416 0.24880 Eigenvalues --- 0.24975 0.27458 0.30653 0.33752 0.33762 Eigenvalues --- 0.33845 0.33852 0.34135 0.34153 0.34805 Eigenvalues --- 0.34936 0.34966 0.37662 0.38026 0.45886 Eigenvalues --- 0.52497 1.06603 RFO step: Lambda=-3.69953294D-03 EMin= 4.27852684D-03 Quartic linear search produced a step of 0.02848. Iteration 1 RMS(Cart)= 0.03869638 RMS(Int)= 0.00568787 Iteration 2 RMS(Cart)= 0.00548698 RMS(Int)= 0.00014176 Iteration 3 RMS(Cart)= 0.00009938 RMS(Int)= 0.00010408 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82597 0.00447 -0.00085 0.00877 0.00791 2.83389 R2 2.06244 -0.00019 -0.00001 -0.00038 -0.00039 2.06205 R3 2.06829 0.00038 -0.00001 0.00122 0.00120 2.06949 R4 2.06885 0.00050 -0.00002 0.00141 0.00139 2.07024 R5 2.51300 -0.00383 0.00028 0.00311 0.00339 2.51639 R6 2.44966 0.00810 -0.00038 0.01333 0.01295 2.46260 R7 1.85797 -0.00861 0.00343 -0.00906 -0.00563 1.85234 R8 2.79868 -0.00005 0.00027 0.00314 0.00341 2.80209 R9 2.78340 0.00181 0.00014 0.00616 0.00631 2.78971 R10 2.05071 0.00077 -0.00011 0.00153 0.00142 2.05213 R11 2.06478 0.00026 -0.00007 0.00006 -0.00001 2.06478 R12 2.06516 0.00009 -0.00005 -0.00027 -0.00032 2.06484 R13 2.05381 0.00011 -0.00001 0.00035 0.00034 2.05415 R14 2.06538 0.00016 -0.00006 -0.00017 -0.00022 2.06516 R15 2.06551 0.00018 -0.00008 -0.00030 -0.00038 2.06513 A1 1.91651 -0.00009 0.00040 0.00378 0.00417 1.92068 A2 1.95068 0.00101 -0.00022 0.00425 0.00401 1.95470 A3 1.91499 0.00122 -0.00045 0.00379 0.00334 1.91833 A4 1.90345 -0.00041 0.00022 -0.00022 -0.00002 1.90343 A5 1.88188 -0.00061 -0.00010 -0.00558 -0.00569 1.87619 A6 1.89491 -0.00119 0.00016 -0.00651 -0.00636 1.88855 A7 2.05695 0.00630 -0.00057 0.02201 0.02127 2.07822 A8 2.17320 -0.00075 0.00107 0.00928 0.01015 2.18335 A9 2.04747 -0.00545 -0.00064 -0.02767 -0.02853 2.01894 A10 1.99643 -0.00613 0.00393 0.00321 0.00715 2.00358 A11 2.14469 -0.00197 0.00069 -0.00197 -0.00129 2.14340 A12 2.14859 0.00008 -0.00060 -0.00530 -0.00591 2.14268 A13 1.98940 0.00189 -0.00009 0.00732 0.00723 1.99663 A14 1.92959 -0.00067 0.00041 0.00041 0.00082 1.93041 A15 1.88899 0.00067 -0.00045 0.00022 -0.00024 1.88875 A16 1.88777 0.00017 -0.00056 -0.00484 -0.00540 1.88237 A17 1.91900 -0.00001 0.00012 0.00110 0.00122 1.92022 A18 1.92820 0.00004 0.00029 0.00148 0.00177 1.92997 A19 1.90955 -0.00019 0.00017 0.00153 0.00169 1.91124 A20 1.94731 0.00000 -0.00007 -0.00017 -0.00025 1.94707 A21 1.88703 0.00124 -0.00058 0.00200 0.00142 1.88846 A22 1.89725 -0.00012 -0.00031 -0.00462 -0.00493 1.89232 A23 1.91251 -0.00059 0.00037 0.00022 0.00058 1.91309 A24 1.91328 -0.00014 0.00035 0.00129 0.00164 1.91492 A25 1.90586 -0.00038 0.00024 0.00128 0.00152 1.90738 D1 0.05538 -0.00014 0.00132 0.01815 0.01926 0.07463 D2 3.08052 0.00062 -0.00095 0.05428 0.05353 3.13405 D3 2.17015 -0.00005 0.00173 0.02328 0.02480 2.19495 D4 -1.08789 0.00071 -0.00054 0.05940 0.05908 -1.02881 D5 -2.01006 -0.00008 0.00147 0.02041 0.02167 -1.98839 D6 1.01508 0.00068 -0.00080 0.05654 0.05595 1.07103 D7 -0.75881 0.00724 0.00530 0.23431 0.23948 -0.51934 D8 2.49073 0.00629 0.00737 0.19860 0.20611 2.69684 D9 -3.11965 -0.00056 0.00054 -0.01471 -0.01391 -3.13356 D10 -0.01432 -0.00042 -0.00016 -0.01263 -0.01253 -0.02685 D11 -0.09393 0.00091 -0.00171 0.02425 0.02228 -0.07164 D12 3.01140 0.00105 -0.00241 0.02633 0.02366 3.03506 D13 -0.02502 -0.00019 -0.00049 -0.01273 -0.01322 -0.03824 D14 2.07771 -0.00018 -0.00038 -0.01100 -0.01138 2.06634 D15 -2.13828 0.00006 -0.00075 -0.01172 -0.01247 -2.15075 D16 -3.13337 -0.00030 0.00015 -0.01441 -0.01426 3.13556 D17 -1.03063 -0.00029 0.00027 -0.01268 -0.01242 -1.04305 D18 1.03656 -0.00005 -0.00011 -0.01340 -0.01351 1.02306 D19 0.02397 -0.00003 0.00046 0.00595 0.00641 0.03038 D20 2.12824 0.00004 0.00049 0.00742 0.00790 2.13614 D21 -2.08798 0.00022 0.00028 0.00751 0.00778 -2.08020 D22 3.13223 0.00003 -0.00017 0.00771 0.00754 3.13978 D23 -1.04669 0.00010 -0.00014 0.00918 0.00904 -1.03764 D24 1.02028 0.00028 -0.00036 0.00927 0.00892 1.02920 Item Value Threshold Converged? Maximum Force 0.008605 0.000450 NO RMS Force 0.002492 0.000300 NO Maximum Displacement 0.230053 0.001800 NO RMS Displacement 0.042544 0.001200 NO Predicted change in Energy=-2.034315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018664 -0.142774 -0.048296 2 6 0 -0.105187 -0.169008 1.448604 3 8 0 1.019348 -0.189211 2.161497 4 1 0 1.777303 -0.628056 1.721337 5 7 0 -1.208665 -0.086507 2.136891 6 6 0 -1.234395 -0.107760 3.619316 7 1 0 -0.232342 -0.237849 4.017097 8 1 0 -1.655025 0.838737 3.967252 9 1 0 -1.881376 -0.931159 3.931329 10 6 0 -2.533160 0.078997 1.506309 11 1 0 -2.460626 0.090102 0.421780 12 1 0 -3.168225 -0.752087 1.822977 13 1 0 -2.967330 1.018768 1.856428 14 1 0 1.022911 -0.220451 -0.364186 15 1 0 -0.592863 -0.954886 -0.506635 16 1 0 -0.407949 0.808285 -0.427918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499628 0.000000 3 O 2.441887 1.331617 0.000000 4 H 2.567605 1.956751 0.980215 0.000000 5 N 2.488837 1.303154 2.230515 3.062999 0.000000 6 C 3.864014 2.447622 2.685372 3.597687 1.482801 7 H 4.072114 2.572560 2.238826 3.075946 2.123979 8 H 4.445859 3.124282 3.386694 4.356201 2.098937 9 H 4.464153 3.146370 3.478072 4.285075 2.094274 10 C 2.964569 2.441289 3.622364 4.373357 1.476249 11 H 2.497675 2.582557 3.900621 4.490505 2.130775 12 H 3.713848 3.140437 4.238773 4.948127 2.093183 13 H 3.697538 3.125540 4.176827 5.024124 2.095995 14 H 1.091191 2.135756 2.525878 2.254917 3.354587 15 H 1.095127 2.162958 3.210048 3.269306 2.849828 16 H 1.095522 2.137311 3.120456 3.384922 2.831968 6 7 8 9 10 6 C 0.000000 7 H 1.085939 0.000000 8 H 1.092633 1.784811 0.000000 9 H 1.092667 1.790907 1.784672 0.000000 10 C 2.487261 3.420265 2.721133 2.706651 0.000000 11 H 3.430310 4.242535 3.712118 3.700735 1.087009 12 H 2.716926 3.701083 3.068942 2.476529 1.092835 13 H 2.716598 3.705096 2.492014 3.047412 1.092820 14 H 4.580001 4.557586 5.201400 5.233682 4.029151 15 H 4.260593 4.594373 4.935679 4.621293 2.980873 16 H 4.231105 4.569834 4.568768 4.919317 2.964728 11 12 13 14 15 11 H 0.000000 12 H 1.781385 0.000000 13 H 1.782522 1.782527 0.000000 14 H 3.584579 4.757304 4.731682 0.000000 15 H 2.332914 3.478607 3.888119 1.780565 0.000000 16 H 2.334792 3.888497 3.437000 1.763440 1.774587 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713444 0.957563 0.010609 2 6 0 -0.676904 -0.126141 0.018040 3 8 0 -1.067618 -1.395887 -0.073008 4 1 0 -1.952556 -1.581840 0.305315 5 7 0 0.611496 0.069382 0.020587 6 6 0 1.592811 -1.042244 0.017979 7 1 0 1.084193 -2.001081 0.052653 8 1 0 2.190150 -0.968423 -0.893933 9 1 0 2.240514 -0.919320 0.889352 10 6 0 1.215341 1.415959 -0.016987 11 1 0 0.456447 2.194204 -0.015365 12 1 0 1.856607 1.527106 0.860915 13 1 0 1.823993 1.496395 -0.921049 14 1 0 -2.712729 0.519322 0.002149 15 1 0 -1.620724 1.619786 0.877885 16 1 0 -1.612241 1.564453 -0.895819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7077424 3.3208925 2.0250475 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.4413881534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.56D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.001161 -0.000388 -0.006846 Ang= 0.80 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.186248005 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0098 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002488369 -0.001911932 -0.000010444 2 6 0.014090273 0.001373612 0.004147698 3 8 -0.003095004 -0.007883691 0.000925219 4 1 -0.006023175 0.007299912 -0.003048533 5 7 -0.002758450 0.001793423 -0.001267104 6 6 -0.000176789 0.000169957 -0.002211402 7 1 -0.000089155 -0.000375427 -0.000132200 8 1 0.000014884 0.000191515 0.000494337 9 1 0.000002261 0.000012226 0.000621573 10 6 0.001338682 -0.000889843 0.001464889 11 1 0.000023567 0.000018780 -0.000108273 12 1 -0.000701868 0.000125639 -0.000379292 13 1 -0.000580339 0.000264222 -0.000405793 14 1 0.000194390 -0.000651548 -0.000172585 15 1 0.000328668 0.000233020 0.000298638 16 1 -0.000079576 0.000230136 -0.000216729 ------------------------------------------------------------------- Cartesian Forces: Max 0.014090273 RMS 0.002971930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008827902 RMS 0.002100015 Search for a local minimum. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.96D-03 DEPred=-2.03D-03 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 2.4000D+00 1.0199D+00 Trust test= 1.45D+00 RLast= 3.40D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00427 0.00876 0.01011 0.01059 0.01275 Eigenvalues --- 0.01514 0.01980 0.06955 0.07279 0.07487 Eigenvalues --- 0.07586 0.07878 0.07906 0.12462 0.15914 Eigenvalues --- 0.15980 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16204 0.16393 0.23885 0.24951 Eigenvalues --- 0.25173 0.27941 0.33588 0.33753 0.33809 Eigenvalues --- 0.33845 0.33973 0.34137 0.34584 0.34810 Eigenvalues --- 0.34936 0.35541 0.37992 0.38715 0.46340 Eigenvalues --- 0.50548 1.09025 RFO step: Lambda=-2.22182285D-03 EMin= 4.27260383D-03 Quartic linear search produced a step of 1.19002. Iteration 1 RMS(Cart)= 0.04469910 RMS(Int)= 0.03790823 Iteration 2 RMS(Cart)= 0.03714602 RMS(Int)= 0.00445340 Iteration 3 RMS(Cart)= 0.00453135 RMS(Int)= 0.00019858 Iteration 4 RMS(Cart)= 0.00005296 RMS(Int)= 0.00019208 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83389 -0.00006 0.00942 -0.00412 0.00530 2.83919 R2 2.06205 0.00028 -0.00047 0.00309 0.00262 2.06467 R3 2.06949 -0.00047 0.00143 -0.00292 -0.00149 2.06800 R4 2.07024 0.00030 0.00166 0.00089 0.00254 2.07278 R5 2.51639 -0.00883 0.00403 -0.00909 -0.00505 2.51134 R6 2.46260 0.00155 0.01541 -0.00310 0.01231 2.47491 R7 1.85234 -0.00656 -0.00670 -0.00175 -0.00845 1.84389 R8 2.80209 -0.00122 0.00406 -0.00441 -0.00035 2.80174 R9 2.78971 -0.00037 0.00751 -0.00540 0.00211 2.79182 R10 2.05213 -0.00009 0.00169 -0.00064 0.00105 2.05317 R11 2.06478 0.00032 -0.00001 0.00108 0.00107 2.06585 R12 2.06484 0.00017 -0.00038 0.00059 0.00021 2.06505 R13 2.05415 0.00011 0.00040 0.00070 0.00111 2.05525 R14 2.06516 0.00020 -0.00027 0.00052 0.00025 2.06541 R15 2.06513 0.00033 -0.00046 0.00126 0.00080 2.06593 A1 1.92068 0.00009 0.00497 0.00304 0.00797 1.92865 A2 1.95470 -0.00034 0.00478 -0.01049 -0.00572 1.94898 A3 1.91833 0.00034 0.00397 0.00377 0.00771 1.92604 A4 1.90343 -0.00025 -0.00002 -0.00529 -0.00532 1.89811 A5 1.87619 0.00013 -0.00677 0.00537 -0.00146 1.87473 A6 1.88855 0.00004 -0.00757 0.00420 -0.00336 1.88519 A7 2.07822 0.00140 0.02531 0.00586 0.03083 2.10905 A8 2.18335 -0.00439 0.01208 -0.03397 -0.02227 2.16108 A9 2.01894 0.00302 -0.03396 0.02760 -0.00675 2.01218 A10 2.00358 -0.00832 0.00851 -0.05757 -0.04906 1.95452 A11 2.14340 -0.00027 -0.00153 0.00030 -0.00123 2.14217 A12 2.14268 -0.00005 -0.00703 -0.00246 -0.00949 2.13320 A13 1.99663 0.00032 0.00860 0.00206 0.01066 2.00730 A14 1.93041 -0.00045 0.00097 0.00351 0.00448 1.93489 A15 1.88875 0.00060 -0.00028 0.00532 0.00502 1.89377 A16 1.88237 0.00082 -0.00643 0.00670 0.00027 1.88264 A17 1.92022 -0.00009 0.00145 -0.00272 -0.00129 1.91893 A18 1.92997 -0.00041 0.00211 -0.00819 -0.00608 1.92389 A19 1.91124 -0.00044 0.00201 -0.00423 -0.00223 1.90901 A20 1.94707 -0.00046 -0.00029 -0.00246 -0.00275 1.94431 A21 1.88846 0.00111 0.00170 0.00433 0.00601 1.89447 A22 1.89232 0.00083 -0.00587 0.00937 0.00349 1.89581 A23 1.91309 -0.00042 0.00069 -0.00272 -0.00203 1.91107 A24 1.91492 -0.00044 0.00196 -0.00613 -0.00418 1.91075 A25 1.90738 -0.00060 0.00181 -0.00216 -0.00036 1.90702 D1 0.07463 0.00019 0.02291 -0.00033 0.02228 0.09691 D2 3.13405 0.00075 0.06370 -0.00673 0.05733 -3.09181 D3 2.19495 -0.00030 0.02952 -0.01202 0.01717 2.21212 D4 -1.02881 0.00026 0.07031 -0.01843 0.05222 -0.97659 D5 -1.98839 -0.00023 0.02579 -0.01104 0.01439 -1.97401 D6 1.07103 0.00032 0.06658 -0.01745 0.04944 1.12047 D7 -0.51934 0.00510 0.28498 0.13713 0.42219 -0.09715 D8 2.69684 0.00494 0.24527 0.14572 0.39090 3.08774 D9 -3.13356 -0.00017 -0.01655 0.00532 -0.01067 3.13896 D10 -0.02685 -0.00012 -0.01491 0.00190 -0.01244 -0.03929 D11 -0.07164 0.00032 0.02652 -0.00169 0.02427 -0.04738 D12 3.03506 0.00037 0.02816 -0.00511 0.02249 3.05756 D13 -0.03824 -0.00022 -0.01573 -0.01781 -0.03356 -0.07180 D14 2.06634 -0.00023 -0.01354 -0.01567 -0.02921 2.03713 D15 -2.15075 0.00003 -0.01484 -0.01412 -0.02896 -2.17970 D16 3.13556 -0.00026 -0.01697 -0.01457 -0.03154 3.10402 D17 -1.04305 -0.00027 -0.01477 -0.01243 -0.02720 -1.07024 D18 1.02306 -0.00001 -0.01607 -0.01088 -0.02695 0.99611 D19 0.03038 -0.00003 0.00762 0.00061 0.00823 0.03861 D20 2.13614 -0.00011 0.00941 -0.00145 0.00795 2.14409 D21 -2.08020 0.00025 0.00926 0.00358 0.01285 -2.06734 D22 3.13978 0.00000 0.00898 -0.00257 0.00640 -3.13700 D23 -1.03764 -0.00008 0.01076 -0.00463 0.00612 -1.03153 D24 1.02920 0.00029 0.01061 0.00040 0.01102 1.04022 Item Value Threshold Converged? Maximum Force 0.008828 0.000450 NO RMS Force 0.002100 0.000300 NO Maximum Displacement 0.480255 0.001800 NO RMS Displacement 0.078204 0.001200 NO Predicted change in Energy=-2.928489D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029292 -0.170210 -0.035704 2 6 0 -0.093690 -0.192044 1.465189 3 8 0 1.015795 -0.257225 2.193805 4 1 0 1.810395 -0.373916 1.639668 5 7 0 -1.207086 -0.098800 2.148475 6 6 0 -1.243052 -0.126284 3.630401 7 1 0 -0.251768 -0.303714 4.038250 8 1 0 -1.626291 0.833786 3.986038 9 1 0 -1.925136 -0.924067 3.934484 10 6 0 -2.519005 0.087565 1.495216 11 1 0 -2.425432 0.094146 0.411675 12 1 0 -3.178043 -0.729547 1.799473 13 1 0 -2.943973 1.037502 1.830180 14 1 0 0.998841 -0.312884 -0.376750 15 1 0 -0.658093 -0.948754 -0.478489 16 1 0 -0.370416 0.799587 -0.418131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502433 0.000000 3 O 2.463836 1.328942 0.000000 4 H 2.496561 1.920692 0.975743 0.000000 5 N 2.482527 1.309666 2.228981 3.072420 0.000000 6 C 3.862055 2.452244 2.680176 3.653474 1.482617 7 H 4.082207 2.580329 2.238493 3.163959 2.127410 8 H 4.442164 3.123439 3.373873 4.332990 2.102875 9 H 4.463733 3.160296 3.481913 4.418488 2.094395 10 C 2.934081 2.441564 3.619629 4.356321 1.477366 11 H 2.451839 2.574649 3.891206 4.435005 2.130274 12 H 3.687189 3.148633 4.238734 5.003651 2.098646 13 H 3.665441 3.125559 4.181902 4.963105 2.099826 14 H 1.092577 2.144986 2.571213 2.174462 3.359867 15 H 1.094340 2.160798 3.228199 3.303099 2.815095 16 H 1.096869 2.146347 3.140166 3.219873 2.845098 6 7 8 9 10 6 C 0.000000 7 H 1.086493 0.000000 8 H 1.093199 1.784922 0.000000 9 H 1.092778 1.787670 1.783820 0.000000 10 C 2.496558 3.429356 2.749177 2.706679 0.000000 11 H 3.436103 4.246781 3.736544 3.700978 1.087594 12 H 2.731376 3.708981 3.103709 2.483121 1.092967 13 H 2.736481 3.731274 2.534859 3.051865 1.093242 14 H 4.595449 4.588717 5.219203 5.244990 4.004978 15 H 4.231029 4.580623 4.903759 4.591333 2.903870 16 H 4.243741 4.592459 4.579857 4.932889 2.963833 11 12 13 14 15 11 H 0.000000 12 H 1.780696 0.000000 13 H 1.780720 1.782749 0.000000 14 H 3.537362 4.728204 4.715916 0.000000 15 H 2.236854 3.404014 3.807941 1.777670 0.000000 16 H 2.325794 3.890860 3.425596 1.764700 1.772878 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.711622 0.946451 0.020439 2 6 0 -0.679639 -0.145478 0.018204 3 8 0 -1.040049 -1.423364 -0.038350 4 1 0 -2.008349 -1.532401 0.012440 5 7 0 0.611830 0.072089 0.018833 6 6 0 1.609642 -1.024506 0.019865 7 1 0 1.120994 -1.992165 0.092839 8 1 0 2.188421 -0.967845 -0.905817 9 1 0 2.274812 -0.871752 0.873316 10 6 0 1.181181 1.434559 -0.027243 11 1 0 0.400196 2.191450 -0.021023 12 1 0 1.827978 1.570649 0.843222 13 1 0 1.777184 1.533221 -0.938410 14 1 0 -2.717323 0.522421 0.070329 15 1 0 -1.575462 1.629379 0.864625 16 1 0 -1.648240 1.533178 -0.904144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6656720 3.3491780 2.0253140 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.4064261620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.67D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.001453 -0.001173 -0.006088 Ang= 0.73 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.188844249 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0099 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001421562 0.001239900 0.000996021 2 6 0.002374037 0.003700738 0.010049979 3 8 -0.003454004 -0.002430180 -0.008918855 4 1 -0.001825293 0.000574216 0.001089106 5 7 0.001277536 0.000336182 -0.004974949 6 6 -0.000848845 0.000311833 -0.002190014 7 1 -0.000073822 -0.000250466 -0.000575094 8 1 0.000032173 0.000128394 0.000044553 9 1 0.000108431 -0.000028152 0.000452945 10 6 0.001002673 -0.001904870 0.002030362 11 1 -0.000493685 0.000113590 0.000775014 12 1 -0.000527255 0.000144169 -0.000189343 13 1 -0.000077141 0.000111442 0.000085740 14 1 -0.000121761 -0.001165404 -0.000044366 15 1 0.001032415 -0.000537524 0.000670338 16 1 0.000172979 -0.000343869 0.000698564 ------------------------------------------------------------------- Cartesian Forces: Max 0.010049979 RMS 0.002387676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008609724 RMS 0.001744086 Search for a local minimum. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.60D-03 DEPred=-2.93D-03 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 5.94D-01 DXNew= 2.4000D+00 1.7809D+00 Trust test= 8.87D-01 RLast= 5.94D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00433 0.00891 0.01015 0.01055 0.01274 Eigenvalues --- 0.01657 0.02044 0.06968 0.07189 0.07491 Eigenvalues --- 0.07544 0.07834 0.07871 0.12588 0.15930 Eigenvalues --- 0.15978 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16071 0.16201 0.16415 0.23781 0.24957 Eigenvalues --- 0.26821 0.27988 0.33551 0.33753 0.33806 Eigenvalues --- 0.33845 0.33955 0.34150 0.34505 0.34809 Eigenvalues --- 0.34959 0.35406 0.38000 0.38498 0.46048 Eigenvalues --- 0.50932 1.06676 RFO step: Lambda=-7.95311193D-04 EMin= 4.32826888D-03 Quartic linear search produced a step of 0.01911. Iteration 1 RMS(Cart)= 0.02731362 RMS(Int)= 0.00072147 Iteration 2 RMS(Cart)= 0.00089291 RMS(Int)= 0.00020260 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00020260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83919 -0.00222 0.00010 -0.00340 -0.00329 2.83589 R2 2.06467 0.00005 0.00005 0.00083 0.00088 2.06555 R3 2.06800 -0.00048 -0.00003 -0.00125 -0.00127 2.06673 R4 2.07278 -0.00060 0.00005 -0.00151 -0.00146 2.07132 R5 2.51134 -0.00861 -0.00010 -0.00640 -0.00649 2.50484 R6 2.47491 -0.00278 0.00024 -0.00384 -0.00361 2.47131 R7 1.84389 -0.00217 -0.00016 -0.00207 -0.00224 1.84165 R8 2.80174 -0.00225 -0.00001 -0.00527 -0.00528 2.79646 R9 2.79182 -0.00130 0.00004 -0.00331 -0.00327 2.78855 R10 2.05317 -0.00024 0.00002 0.00011 0.00013 2.05331 R11 2.06585 0.00012 0.00002 0.00034 0.00036 2.06620 R12 2.06505 0.00008 0.00000 0.00016 0.00017 2.06522 R13 2.05525 -0.00081 0.00002 -0.00215 -0.00213 2.05313 R14 2.06541 0.00016 0.00000 0.00037 0.00037 2.06578 R15 2.06593 0.00015 0.00002 0.00040 0.00042 2.06635 A1 1.92865 0.00005 0.00015 0.00017 0.00029 1.92894 A2 1.94898 -0.00081 -0.00011 -0.00687 -0.00700 1.94198 A3 1.92604 -0.00024 0.00015 0.00362 0.00377 1.92980 A4 1.89811 -0.00053 -0.00010 -0.00931 -0.00945 1.88866 A5 1.87473 0.00066 -0.00003 0.00600 0.00596 1.88069 A6 1.88519 0.00094 -0.00006 0.00685 0.00680 1.89199 A7 2.10905 -0.00559 0.00059 -0.01268 -0.01290 2.09615 A8 2.16108 0.00157 -0.00043 0.00437 0.00312 2.16420 A9 2.01218 0.00406 -0.00013 0.01121 0.01026 2.02244 A10 1.95452 -0.00028 -0.00094 -0.00085 -0.00179 1.95273 A11 2.14217 -0.00195 -0.00002 -0.00975 -0.00982 2.13234 A12 2.13320 0.00458 -0.00018 0.01744 0.01722 2.15042 A13 2.00730 -0.00262 0.00020 -0.00717 -0.00701 2.00029 A14 1.93489 -0.00096 0.00009 -0.00383 -0.00375 1.93114 A15 1.89377 0.00011 0.00010 0.00196 0.00205 1.89582 A16 1.88264 0.00081 0.00001 0.00458 0.00458 1.88722 A17 1.91893 0.00030 -0.00002 0.00031 0.00029 1.91922 A18 1.92389 -0.00011 -0.00012 -0.00294 -0.00306 1.92083 A19 1.90901 -0.00013 -0.00004 0.00010 0.00005 1.90906 A20 1.94431 0.00056 -0.00005 0.00556 0.00550 1.94982 A21 1.89447 0.00074 0.00011 0.00389 0.00400 1.89847 A22 1.89581 -0.00029 0.00007 -0.00279 -0.00272 1.89309 A23 1.91107 -0.00045 -0.00004 -0.00171 -0.00177 1.90930 A24 1.91075 -0.00024 -0.00008 -0.00263 -0.00270 1.90804 A25 1.90702 -0.00033 -0.00001 -0.00241 -0.00241 1.90461 D1 0.09691 0.00003 0.00043 -0.02273 -0.02214 0.07477 D2 -3.09181 0.00129 0.00110 0.05550 0.05641 -3.03539 D3 2.21212 -0.00116 0.00033 -0.03911 -0.03859 2.17353 D4 -0.97659 0.00010 0.00100 0.03912 0.03996 -0.93663 D5 -1.97401 -0.00067 0.00027 -0.03255 -0.03211 -2.00611 D6 1.12047 0.00060 0.00094 0.04568 0.04644 1.16691 D7 -0.09715 0.00083 0.00807 0.08681 0.09482 -0.00233 D8 3.08774 -0.00029 0.00747 0.01503 0.02256 3.11030 D9 3.13896 0.00007 -0.00020 -0.01238 -0.01292 3.12604 D10 -0.03929 0.00028 -0.00024 0.00557 0.00507 -0.03422 D11 -0.04738 0.00104 0.00046 0.06132 0.06205 0.01467 D12 3.05756 0.00124 0.00043 0.07928 0.08004 3.13760 D13 -0.07180 0.00007 -0.00064 -0.00240 -0.00313 -0.07492 D14 2.03713 -0.00008 -0.00056 -0.00312 -0.00377 2.03336 D15 -2.17970 0.00028 -0.00055 0.00061 -0.00002 -2.17973 D16 3.10402 -0.00026 -0.00060 -0.01965 -0.02017 3.08385 D17 -1.07024 -0.00042 -0.00052 -0.02037 -0.02081 -1.09105 D18 0.99611 -0.00006 -0.00051 -0.01664 -0.01706 0.97905 D19 0.03861 -0.00024 0.00016 -0.00985 -0.00976 0.02885 D20 2.14409 0.00004 0.00015 -0.00597 -0.00587 2.13822 D21 -2.06734 -0.00010 0.00025 -0.00823 -0.00805 -2.07539 D22 -3.13700 -0.00005 0.00012 0.00671 0.00688 -3.13013 D23 -1.03153 0.00023 0.00012 0.01059 0.01077 -1.02075 D24 1.04022 0.00009 0.00021 0.00833 0.00860 1.04882 Item Value Threshold Converged? Maximum Force 0.008610 0.000450 NO RMS Force 0.001744 0.000300 NO Maximum Displacement 0.095131 0.001800 NO RMS Displacement 0.026879 0.001200 NO Predicted change in Energy=-4.122669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015401 -0.154279 -0.031859 2 6 0 -0.093522 -0.165156 1.466757 3 8 0 1.009784 -0.299601 2.188978 4 1 0 1.802659 -0.384134 1.628649 5 7 0 -1.210716 -0.081815 2.141415 6 6 0 -1.242460 -0.115793 3.620509 7 1 0 -0.247824 -0.291357 4.021131 8 1 0 -1.627615 0.840949 3.983547 9 1 0 -1.917354 -0.918560 3.927819 10 6 0 -2.531233 0.075615 1.501920 11 1 0 -2.454729 0.083170 0.418176 12 1 0 -3.174410 -0.751135 1.814674 13 1 0 -2.969711 1.018442 1.840265 14 1 0 1.008893 -0.342869 -0.363512 15 1 0 -0.662531 -0.920285 -0.468393 16 1 0 -0.320075 0.821949 -0.426296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500690 0.000000 3 O 2.450355 1.325505 0.000000 4 H 2.472946 1.915637 0.974559 0.000000 5 N 2.481360 1.307758 2.231662 3.071605 0.000000 6 C 3.853173 2.441545 2.675008 3.648597 1.479825 7 H 4.061962 2.562141 2.222258 3.152310 2.122358 8 H 4.439954 3.114470 3.387802 4.337413 2.102082 9 H 4.458767 3.154490 3.460465 4.405712 2.095404 10 C 2.955459 2.449825 3.626519 4.360052 1.475637 11 H 2.491833 2.595473 3.909616 4.450727 2.131746 12 H 3.707460 3.155359 4.225100 4.994048 2.100201 13 H 3.688911 3.132551 4.206568 4.978706 2.096502 14 H 1.093041 2.144012 2.552857 2.144871 3.357004 15 H 1.093666 2.153786 3.200548 3.280580 2.795467 16 H 1.096096 2.146940 3.141028 3.191149 2.864118 6 7 8 9 10 6 C 0.000000 7 H 1.086564 0.000000 8 H 1.093387 1.785316 0.000000 9 H 1.092867 1.785895 1.784076 0.000000 10 C 2.487166 3.419803 2.749679 2.692623 0.000000 11 H 3.429887 4.241696 3.737676 3.689151 1.086467 12 H 2.719767 3.693881 3.103436 2.464468 1.093164 13 H 2.727482 3.725644 2.535032 3.036004 1.093464 14 H 4.581766 4.561479 5.220107 5.225885 4.023364 15 H 4.207451 4.552292 4.883964 4.571790 2.892403 16 H 4.255207 4.585224 4.599645 4.953685 3.027252 11 12 13 14 15 11 H 0.000000 12 H 1.778824 0.000000 13 H 1.778279 1.781561 0.000000 14 H 3.576202 4.734047 4.747535 0.000000 15 H 2.237162 3.398609 3.796266 1.771459 0.000000 16 H 2.411571 3.955221 3.492346 1.768303 1.776071 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.701226 0.965188 0.007029 2 6 0 -0.679620 -0.133946 -0.010157 3 8 0 -1.066892 -1.401605 -0.005274 4 1 0 -2.037743 -1.484749 0.012073 5 7 0 0.612342 0.068227 0.003726 6 6 0 1.584545 -1.047435 0.005295 7 1 0 1.071157 -2.002891 0.069765 8 1 0 2.171437 -1.000424 -0.916033 9 1 0 2.247585 -0.919513 0.864581 10 6 0 1.220109 1.412869 -0.004042 11 1 0 0.466015 2.194943 0.006673 12 1 0 1.860926 1.514408 0.875760 13 1 0 1.831008 1.511624 -0.905548 14 1 0 -2.708442 0.550706 0.098999 15 1 0 -1.534904 1.648298 0.844766 16 1 0 -1.661151 1.542790 -0.923668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7031480 3.3348370 2.0262981 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.6330643455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.61D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.000483 -0.000136 0.008905 Ang= -1.02 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189128109 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0098 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000840937 0.002247563 0.000264375 2 6 0.001759488 -0.005275892 0.004816581 3 8 -0.002564143 0.001692841 -0.004985162 4 1 -0.001002434 0.000445825 0.000823297 5 7 0.001001889 0.000994574 -0.001958853 6 6 -0.000329714 -0.000028995 -0.000063902 7 1 -0.000334102 -0.000055912 -0.000056307 8 1 -0.000061530 0.000025445 -0.000061398 9 1 0.000070661 0.000012871 0.000247590 10 6 0.000740771 0.000813894 0.001141155 11 1 0.000355743 0.000146028 -0.000453005 12 1 0.000284948 -0.000142837 0.000144518 13 1 -0.000339497 -0.000043994 -0.000137474 14 1 -0.000292917 -0.000269007 0.000111253 15 1 0.000171072 -0.000278002 0.000168287 16 1 -0.000301172 -0.000284403 -0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.005275892 RMS 0.001485142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005453356 RMS 0.000907864 Search for a local minimum. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -2.84D-04 DEPred=-4.12D-04 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 2.9952D+00 5.4232D-01 Trust test= 6.89D-01 RLast= 1.81D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00437 0.00907 0.01015 0.01103 0.01275 Eigenvalues --- 0.01845 0.02928 0.06862 0.07111 0.07467 Eigenvalues --- 0.07559 0.07824 0.07845 0.12508 0.15813 Eigenvalues --- 0.15951 0.15982 0.15996 0.15999 0.16000 Eigenvalues --- 0.16144 0.16309 0.16403 0.23224 0.24945 Eigenvalues --- 0.25712 0.28238 0.33082 0.33754 0.33774 Eigenvalues --- 0.33845 0.33865 0.34121 0.34321 0.34812 Eigenvalues --- 0.34996 0.35272 0.37491 0.38258 0.45850 Eigenvalues --- 0.50535 0.96078 RFO step: Lambda=-2.06760442D-04 EMin= 4.36647861D-03 Quartic linear search produced a step of -0.22270. Iteration 1 RMS(Cart)= 0.01319127 RMS(Int)= 0.00014255 Iteration 2 RMS(Cart)= 0.00018919 RMS(Int)= 0.00005115 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83589 -0.00051 0.00073 -0.00183 -0.00110 2.83480 R2 2.06555 -0.00026 -0.00020 -0.00033 -0.00053 2.06502 R3 2.06673 0.00003 0.00028 -0.00027 0.00001 2.06674 R4 2.07132 -0.00017 0.00033 -0.00115 -0.00083 2.07049 R5 2.50484 -0.00545 0.00145 -0.00611 -0.00466 2.50018 R6 2.47131 -0.00170 0.00080 -0.00402 -0.00322 2.46809 R7 1.84165 -0.00133 0.00050 -0.00752 -0.00702 1.83463 R8 2.79646 0.00008 0.00117 -0.00185 -0.00068 2.79578 R9 2.78855 -0.00115 0.00073 -0.00335 -0.00262 2.78593 R10 2.05331 -0.00032 -0.00003 -0.00048 -0.00051 2.05280 R11 2.06620 0.00002 -0.00008 0.00012 0.00004 2.06625 R12 2.06522 0.00002 -0.00004 0.00005 0.00001 2.06523 R13 2.05313 0.00048 0.00047 -0.00004 0.00044 2.05356 R14 2.06578 -0.00002 -0.00008 0.00007 -0.00002 2.06576 R15 2.06635 0.00006 -0.00009 0.00021 0.00012 2.06647 A1 1.92894 -0.00001 -0.00006 0.00016 0.00009 1.92903 A2 1.94198 -0.00041 0.00156 -0.00533 -0.00377 1.93821 A3 1.92980 0.00025 -0.00084 0.00378 0.00294 1.93274 A4 1.88866 -0.00011 0.00211 -0.00628 -0.00417 1.88449 A5 1.88069 0.00024 -0.00133 0.00502 0.00369 1.88438 A6 1.89199 0.00005 -0.00151 0.00281 0.00130 1.89329 A7 2.09615 -0.00141 0.00287 -0.01014 -0.00731 2.08884 A8 2.16420 -0.00071 -0.00070 0.00218 0.00144 2.16564 A9 2.02244 0.00216 -0.00228 0.00856 0.00622 2.02867 A10 1.95273 0.00013 0.00040 0.00622 0.00662 1.95935 A11 2.13234 0.00119 0.00219 -0.00141 0.00078 2.13313 A12 2.15042 -0.00064 -0.00384 0.00658 0.00275 2.15316 A13 2.00029 -0.00055 0.00156 -0.00516 -0.00359 1.99670 A14 1.93114 0.00006 0.00083 -0.00124 -0.00041 1.93073 A15 1.89582 -0.00016 -0.00046 -0.00025 -0.00071 1.89511 A16 1.88722 0.00037 -0.00102 0.00325 0.00223 1.88945 A17 1.91922 0.00005 -0.00006 0.00047 0.00040 1.91963 A18 1.92083 -0.00022 0.00068 -0.00196 -0.00128 1.91955 A19 1.90906 -0.00009 -0.00001 -0.00020 -0.00021 1.90885 A20 1.94982 -0.00048 -0.00123 0.00092 -0.00031 1.94951 A21 1.89847 -0.00052 -0.00089 -0.00141 -0.00229 1.89618 A22 1.89309 0.00071 0.00061 0.00139 0.00199 1.89508 A23 1.90930 0.00036 0.00039 0.00049 0.00089 1.91018 A24 1.90804 -0.00007 0.00060 -0.00077 -0.00017 1.90787 A25 1.90461 0.00000 0.00054 -0.00065 -0.00011 1.90450 D1 0.07477 0.00079 0.00493 0.00275 0.00758 0.08235 D2 -3.03539 -0.00046 -0.01256 -0.02147 -0.03393 -3.06933 D3 2.17353 0.00038 0.00859 -0.00857 -0.00007 2.17346 D4 -0.93663 -0.00087 -0.00890 -0.03279 -0.04159 -0.97822 D5 -2.00611 0.00034 0.00715 -0.00602 0.00103 -2.00508 D6 1.16691 -0.00091 -0.01034 -0.03023 -0.04048 1.12643 D7 -0.00233 -0.00027 -0.02112 0.01398 -0.00711 -0.00944 D8 3.11030 0.00084 -0.00502 0.03621 0.03116 3.14147 D9 3.12604 0.00032 0.00288 0.01554 0.01858 -3.13856 D10 -0.03422 0.00017 -0.00113 0.01578 0.01480 -0.01942 D11 0.01467 -0.00083 -0.01382 -0.00744 -0.02141 -0.00673 D12 3.13760 -0.00098 -0.01782 -0.00720 -0.02519 3.11240 D13 -0.07492 -0.00007 0.00070 -0.00472 -0.00400 -0.07893 D14 2.03336 -0.00008 0.00084 -0.00507 -0.00421 2.02915 D15 -2.17973 -0.00008 0.00000 -0.00362 -0.00359 -2.18332 D16 3.08385 0.00007 0.00449 -0.00506 -0.00059 3.08326 D17 -1.09105 0.00006 0.00463 -0.00541 -0.00079 -1.09185 D18 0.97905 0.00007 0.00380 -0.00396 -0.00018 0.97887 D19 0.02885 0.00006 0.00217 -0.00688 -0.00469 0.02416 D20 2.13822 -0.00013 0.00131 -0.00663 -0.00531 2.13291 D21 -2.07539 -0.00002 0.00179 -0.00741 -0.00560 -2.08099 D22 -3.13013 -0.00006 -0.00153 -0.00663 -0.00817 -3.13830 D23 -1.02075 -0.00026 -0.00240 -0.00637 -0.00879 -1.02954 D24 1.04882 -0.00015 -0.00191 -0.00715 -0.00908 1.03974 Item Value Threshold Converged? Maximum Force 0.005453 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.038665 0.001800 NO RMS Displacement 0.013165 0.001200 NO Predicted change in Energy=-1.284745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013769 -0.157820 -0.030843 2 6 0 -0.096364 -0.184856 1.466747 3 8 0 1.010734 -0.299826 2.181971 4 1 0 1.803189 -0.366092 1.625047 5 7 0 -1.211457 -0.090106 2.140078 6 6 0 -1.244713 -0.117778 3.618910 7 1 0 -0.252628 -0.303553 4.020516 8 1 0 -1.618588 0.845271 3.977100 9 1 0 -1.928600 -0.910954 3.931224 10 6 0 -2.530661 0.079716 1.504253 11 1 0 -2.455764 0.090666 0.420195 12 1 0 -3.177553 -0.744486 1.816041 13 1 0 -2.963422 1.023874 1.846431 14 1 0 1.014219 -0.326280 -0.360978 15 1 0 -0.642071 -0.936152 -0.473057 16 1 0 -0.338799 0.813516 -0.419855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500109 0.000000 3 O 2.442605 1.323038 0.000000 4 H 2.467120 1.914734 0.970846 0.000000 5 N 2.480310 1.306056 2.232458 3.070752 0.000000 6 C 3.851950 2.440289 2.680480 3.650597 1.479465 7 H 4.061009 2.561296 2.230771 3.157304 2.121547 8 H 4.432295 3.111302 3.383351 4.325288 2.101271 9 H 4.464500 3.155622 3.474629 4.420586 2.096733 10 C 2.957649 2.448920 3.625581 4.358394 1.474250 11 H 2.495700 2.595757 3.908062 4.449604 2.130487 12 H 3.710079 3.151018 4.227691 4.998745 2.097319 13 H 3.690665 3.134519 4.202224 4.970070 2.096798 14 H 1.092761 2.143355 2.543089 2.137371 3.356291 15 H 1.093671 2.150600 3.191528 3.272049 2.805078 16 H 1.095659 2.148206 3.135326 3.187665 2.851546 6 7 8 9 10 6 C 0.000000 7 H 1.086293 0.000000 8 H 1.093410 1.785365 0.000000 9 H 1.092872 1.784878 1.783967 0.000000 10 C 2.482829 3.415832 2.744617 2.689627 0.000000 11 H 3.426642 4.239284 3.731202 3.688966 1.086698 12 H 2.716426 3.689080 3.102882 2.462030 1.093156 13 H 2.720113 3.719827 2.525912 3.026678 1.093527 14 H 4.581021 4.561020 5.207986 5.236890 4.026176 15 H 4.216291 4.554562 4.891927 4.588407 2.916936 16 H 4.242594 4.579537 4.579528 4.942990 3.007476 11 12 13 14 15 11 H 0.000000 12 H 1.779563 0.000000 13 H 1.778410 1.781537 0.000000 14 H 3.581180 4.741862 4.745228 0.000000 15 H 2.267539 3.421312 3.822355 1.768559 0.000000 16 H 2.389505 3.935114 3.474039 1.770101 1.776553 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699078 0.966524 0.005931 2 6 0 -0.678367 -0.132783 0.005646 3 8 0 -1.074849 -1.394914 -0.010385 4 1 0 -2.042255 -1.476543 -0.012371 5 7 0 0.612329 0.066901 0.009568 6 6 0 1.583225 -1.049415 0.005309 7 1 0 1.069396 -2.003664 0.078929 8 1 0 2.159909 -1.006089 -0.922648 9 1 0 2.256317 -0.921023 0.856680 10 6 0 1.225480 1.407464 -0.009123 11 1 0 0.474507 2.192894 -0.001890 12 1 0 1.867952 1.510150 0.869327 13 1 0 1.835775 1.498916 -0.911883 14 1 0 -2.707969 0.552584 0.076064 15 1 0 -1.550864 1.640002 0.854800 16 1 0 -1.637838 1.553046 -0.917491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7234341 3.3282794 2.0276879 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.7858582658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.58D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000073 0.000156 0.001400 Ang= -0.16 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189238681 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185098 0.000158726 -0.000176880 2 6 0.003541684 0.000283679 0.001772116 3 8 -0.004628374 0.000364445 0.000045760 4 1 0.001323201 -0.000309700 -0.001490420 5 7 0.000076729 0.000097396 -0.000088424 6 6 -0.000007120 -0.000042898 0.000244700 7 1 -0.000040739 -0.000013013 0.000077857 8 1 0.000014554 0.000010930 0.000003326 9 1 0.000017308 0.000010243 0.000042336 10 6 0.000266679 -0.000191739 0.000234012 11 1 0.000265446 0.000007427 -0.000403323 12 1 -0.000040775 -0.000027052 -0.000128569 13 1 -0.000033827 -0.000028197 -0.000005119 14 1 -0.000120356 -0.000037613 0.000072151 15 1 -0.000222185 -0.000121320 -0.000289290 16 1 -0.000227129 -0.000161313 0.000089766 ------------------------------------------------------------------- Cartesian Forces: Max 0.004628374 RMS 0.000938157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003550351 RMS 0.000611012 Search for a local minimum. Step number 11 out of a maximum of 74 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 9 10 11 DE= -1.11D-04 DEPred=-1.28D-04 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 8.91D-02 DXNew= 2.9952D+00 2.6726D-01 Trust test= 8.61D-01 RLast= 8.91D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00418 0.00910 0.00996 0.01131 0.01271 Eigenvalues --- 0.01852 0.03393 0.06696 0.07070 0.07473 Eigenvalues --- 0.07560 0.07825 0.07847 0.13470 0.15772 Eigenvalues --- 0.15982 0.15987 0.15999 0.16000 0.16128 Eigenvalues --- 0.16154 0.16268 0.16860 0.22944 0.24974 Eigenvalues --- 0.26964 0.30413 0.32908 0.33748 0.33754 Eigenvalues --- 0.33841 0.33845 0.34111 0.34588 0.34805 Eigenvalues --- 0.35083 0.35728 0.37237 0.38921 0.46197 Eigenvalues --- 0.51342 0.79945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-3.48150424D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87716 0.12284 Iteration 1 RMS(Cart)= 0.00762847 RMS(Int)= 0.00003134 Iteration 2 RMS(Cart)= 0.00003617 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83480 0.00026 0.00013 0.00189 0.00202 2.83682 R2 2.06502 -0.00013 0.00007 -0.00050 -0.00043 2.06459 R3 2.06674 0.00033 0.00000 0.00089 0.00089 2.06763 R4 2.07049 -0.00011 0.00010 -0.00065 -0.00055 2.06995 R5 2.50018 -0.00355 0.00057 -0.00610 -0.00553 2.49465 R6 2.46809 -0.00047 0.00040 -0.00113 -0.00073 2.46736 R7 1.83463 0.00196 0.00086 0.00369 0.00455 1.83918 R8 2.79578 0.00037 0.00008 0.00004 0.00012 2.79591 R9 2.78593 -0.00031 0.00032 -0.00207 -0.00175 2.78418 R10 2.05280 -0.00001 0.00006 0.00005 0.00011 2.05291 R11 2.06625 0.00001 -0.00001 0.00012 0.00012 2.06637 R12 2.06523 -0.00001 0.00000 0.00007 0.00007 2.06530 R13 2.05356 0.00042 -0.00005 0.00114 0.00108 2.05465 R14 2.06576 0.00001 0.00000 0.00010 0.00010 2.06587 R15 2.06647 -0.00001 -0.00001 0.00013 0.00011 2.06658 A1 1.92903 -0.00002 -0.00001 -0.00024 -0.00025 1.92878 A2 1.93821 0.00023 0.00046 -0.00022 0.00024 1.93845 A3 1.93274 -0.00016 -0.00036 0.00106 0.00070 1.93344 A4 1.88449 -0.00005 0.00051 -0.00207 -0.00156 1.88293 A5 1.88438 0.00016 -0.00045 0.00277 0.00232 1.88670 A6 1.89329 -0.00017 -0.00016 -0.00131 -0.00147 1.89182 A7 2.08884 0.00092 0.00090 0.00120 0.00213 2.09096 A8 2.16564 -0.00123 -0.00018 -0.00459 -0.00474 2.16090 A9 2.02867 0.00030 -0.00076 0.00338 0.00264 2.03131 A10 1.95935 -0.00082 -0.00081 -0.00559 -0.00641 1.95294 A11 2.13313 0.00076 -0.00010 0.00122 0.00112 2.13425 A12 2.15316 -0.00138 -0.00034 -0.00202 -0.00236 2.15081 A13 1.99670 0.00062 0.00044 0.00087 0.00131 1.99800 A14 1.93073 0.00012 0.00005 0.00008 0.00013 1.93086 A15 1.89511 -0.00003 0.00009 0.00020 0.00029 1.89540 A16 1.88945 0.00005 -0.00027 0.00184 0.00157 1.89102 A17 1.91963 -0.00004 -0.00005 -0.00028 -0.00033 1.91930 A18 1.91955 -0.00007 0.00016 -0.00131 -0.00116 1.91840 A19 1.90885 -0.00002 0.00003 -0.00048 -0.00046 1.90839 A20 1.94951 -0.00042 0.00004 -0.00194 -0.00190 1.94761 A21 1.89618 0.00020 0.00028 0.00085 0.00113 1.89731 A22 1.89508 0.00011 -0.00025 0.00161 0.00137 1.89645 A23 1.91018 0.00004 -0.00011 -0.00018 -0.00028 1.90990 A24 1.90787 0.00009 0.00002 -0.00032 -0.00030 1.90757 A25 1.90450 -0.00002 0.00001 0.00002 0.00003 1.90453 D1 0.08235 -0.00012 -0.00093 -0.01138 -0.01230 0.07005 D2 -3.06933 0.00007 0.00417 -0.01248 -0.00832 -3.07764 D3 2.17346 -0.00005 0.00001 -0.01428 -0.01426 2.15920 D4 -0.97822 0.00014 0.00511 -0.01538 -0.01028 -0.98850 D5 -2.00508 -0.00022 -0.00013 -0.01537 -0.01549 -2.02057 D6 1.12643 -0.00002 0.00497 -0.01647 -0.01151 1.11492 D7 -0.00944 -0.00009 0.00087 -0.00589 -0.00501 -0.01445 D8 3.14147 -0.00026 -0.00383 -0.00483 -0.00866 3.13280 D9 -3.13856 -0.00008 -0.00228 0.00138 -0.00091 -3.13947 D10 -0.01942 -0.00001 -0.00182 0.00533 0.00350 -0.01592 D11 -0.00673 0.00011 0.00263 0.00030 0.00294 -0.00379 D12 3.11240 0.00018 0.00309 0.00425 0.00735 3.11976 D13 -0.07893 0.00002 0.00049 -0.00019 0.00030 -0.07862 D14 2.02915 0.00002 0.00052 -0.00036 0.00016 2.02931 D15 -2.18332 0.00000 0.00044 0.00021 0.00066 -2.18266 D16 3.08326 -0.00003 0.00007 -0.00378 -0.00371 3.07955 D17 -1.09185 -0.00003 0.00010 -0.00394 -0.00385 -1.09570 D18 0.97887 -0.00004 0.00002 -0.00337 -0.00335 0.97551 D19 0.02416 -0.00009 0.00058 -0.00887 -0.00829 0.01586 D20 2.13291 -0.00016 0.00065 -0.00975 -0.00909 2.12382 D21 -2.08099 -0.00001 0.00069 -0.00832 -0.00763 -2.08863 D22 -3.13830 -0.00001 0.00100 -0.00520 -0.00419 3.14070 D23 -1.02954 -0.00009 0.00108 -0.00607 -0.00500 -1.03454 D24 1.03974 0.00006 0.00112 -0.00465 -0.00353 1.03621 Item Value Threshold Converged? Maximum Force 0.003550 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.027395 0.001800 NO RMS Displacement 0.007633 0.001200 NO Predicted change in Energy=-3.131671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016855 -0.155781 -0.028793 2 6 0 -0.093908 -0.183150 1.470158 3 8 0 1.011380 -0.303518 2.181879 4 1 0 1.800476 -0.377784 1.617049 5 7 0 -1.209219 -0.087142 2.142196 6 6 0 -1.245686 -0.115437 3.621007 7 1 0 -0.254691 -0.302603 4.024809 8 1 0 -1.619014 0.847913 3.979152 9 1 0 -1.930640 -0.907809 3.933146 10 6 0 -2.525767 0.079467 1.502176 11 1 0 -2.444507 0.094806 0.418054 12 1 0 -3.171052 -0.748739 1.806792 13 1 0 -2.964863 1.020529 1.845000 14 1 0 1.011017 -0.316691 -0.362277 15 1 0 -0.639622 -0.940344 -0.468981 16 1 0 -0.353296 0.811423 -0.417587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501180 0.000000 3 O 2.442573 1.320112 0.000000 4 H 2.461865 1.910013 0.973253 0.000000 5 N 2.477829 1.305669 2.231469 3.068960 0.000000 6 C 3.851324 2.440764 2.683433 3.655650 1.479531 7 H 4.063227 2.562491 2.235918 3.166492 2.121740 8 H 4.431471 3.111927 3.387470 4.332986 2.101586 9 H 4.463752 3.156743 3.476720 4.423399 2.097962 10 C 2.948533 2.446208 3.622165 4.351857 1.473324 11 H 2.481120 2.590270 3.900371 4.436306 2.128780 12 H 3.697287 3.146749 4.222754 4.988958 2.097378 13 H 3.685859 3.135560 4.204414 4.971489 2.097033 14 H 1.092532 2.143947 2.544189 2.131832 3.354776 15 H 1.094140 2.152071 3.187226 3.259153 2.805466 16 H 1.095370 2.149428 3.140487 3.192600 2.844734 6 7 8 9 10 6 C 0.000000 7 H 1.086351 0.000000 8 H 1.093473 1.785258 0.000000 9 H 1.092907 1.784231 1.783757 0.000000 10 C 2.483151 3.415764 2.747384 2.690447 0.000000 11 H 3.426409 4.238149 3.732295 3.691229 1.087272 12 H 2.720198 3.691043 3.110831 2.466841 1.093210 13 H 2.720328 3.721193 2.528974 3.024642 1.093587 14 H 4.582550 4.566042 5.207818 5.239601 4.017707 15 H 4.216134 4.555111 4.893154 4.587647 2.912562 16 H 4.238593 4.581011 4.575444 4.936867 2.990131 11 12 13 14 15 11 H 0.000000 12 H 1.779896 0.000000 13 H 1.778739 1.781652 0.000000 14 H 3.566355 4.730880 4.740027 0.000000 15 H 2.261852 3.409398 3.821816 1.767749 0.000000 16 H 2.363260 3.914297 3.461692 1.771172 1.775756 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698506 0.962442 0.004082 2 6 0 -0.677505 -0.138058 0.003426 3 8 0 -1.070975 -1.398112 -0.008437 4 1 0 -2.041133 -1.475454 -0.002844 5 7 0 0.611928 0.067166 0.007450 6 6 0 1.588947 -1.043885 0.003991 7 1 0 1.080399 -2.001015 0.077755 8 1 0 2.165858 -0.998093 -0.923780 9 1 0 2.261622 -0.913128 0.855376 10 6 0 1.215684 1.411029 -0.006490 11 1 0 0.457472 2.190304 -0.004231 12 1 0 1.850955 1.519198 0.876595 13 1 0 1.831504 1.508610 -0.904920 14 1 0 -2.707652 0.548350 0.065554 15 1 0 -1.556597 1.630039 0.859254 16 1 0 -1.629843 1.556753 -0.913477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7228320 3.3344889 2.0298173 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.8877813737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000202 0.000240 -0.001701 Ang= -0.20 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189270768 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076652 -0.000263614 0.000071773 2 6 0.001069343 0.000028795 -0.000240083 3 8 -0.000670542 0.000038322 -0.000737605 4 1 0.000000979 -0.000030919 0.000399863 5 7 -0.000286678 0.000077626 0.000662490 6 6 0.000090303 0.000011220 0.000295967 7 1 0.000043973 0.000023933 0.000020863 8 1 0.000037518 -0.000006224 -0.000053378 9 1 -0.000014978 -0.000003061 -0.000130308 10 6 -0.000152388 0.000062252 -0.000333929 11 1 -0.000054461 0.000038067 0.000106516 12 1 -0.000005360 -0.000032230 -0.000065049 13 1 0.000004125 -0.000070735 0.000029688 14 1 0.000080396 0.000176342 -0.000059094 15 1 -0.000083323 -0.000030586 -0.000026788 16 1 0.000017744 -0.000019188 0.000059075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001069343 RMS 0.000262413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741954 RMS 0.000176448 Search for a local minimum. Step number 12 out of a maximum of 74 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 9 10 11 12 DE= -3.21D-05 DEPred=-3.13D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 2.9952D+00 1.1809D-01 Trust test= 1.02D+00 RLast= 3.94D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00357 0.00893 0.00951 0.01124 0.01269 Eigenvalues --- 0.01901 0.03400 0.07049 0.07065 0.07482 Eigenvalues --- 0.07556 0.07821 0.07830 0.14493 0.15772 Eigenvalues --- 0.15982 0.15993 0.15999 0.16032 0.16127 Eigenvalues --- 0.16164 0.16463 0.17146 0.23053 0.24977 Eigenvalues --- 0.27999 0.30292 0.33354 0.33748 0.33777 Eigenvalues --- 0.33845 0.33860 0.34098 0.34607 0.34832 Eigenvalues --- 0.35424 0.35702 0.38068 0.38571 0.46769 Eigenvalues --- 0.55691 0.70110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-3.54358506D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03748 -0.02411 -0.01337 Iteration 1 RMS(Cart)= 0.00580591 RMS(Int)= 0.00002718 Iteration 2 RMS(Cart)= 0.00002863 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83682 -0.00005 0.00006 -0.00042 -0.00036 2.83646 R2 2.06459 0.00007 -0.00002 0.00013 0.00011 2.06469 R3 2.06763 0.00008 0.00003 0.00030 0.00033 2.06796 R4 2.06995 -0.00004 -0.00003 -0.00024 -0.00027 2.06968 R5 2.49465 -0.00074 -0.00027 -0.00179 -0.00206 2.49259 R6 2.46736 0.00057 -0.00007 0.00073 0.00066 2.46802 R7 1.83918 -0.00023 0.00008 -0.00046 -0.00038 1.83880 R8 2.79591 0.00013 0.00000 0.00027 0.00027 2.79618 R9 2.78418 0.00030 -0.00010 0.00044 0.00034 2.78452 R10 2.05291 0.00004 0.00000 0.00004 0.00004 2.05295 R11 2.06637 -0.00004 0.00001 -0.00009 -0.00008 2.06628 R12 2.06530 -0.00002 0.00000 -0.00006 -0.00006 2.06523 R13 2.05465 -0.00011 0.00005 -0.00018 -0.00013 2.05451 R14 2.06587 0.00001 0.00000 0.00004 0.00004 2.06591 R15 2.06658 -0.00005 0.00001 -0.00013 -0.00013 2.06645 A1 1.92878 0.00009 -0.00001 0.00070 0.00069 1.92947 A2 1.93845 0.00003 -0.00004 0.00014 0.00010 1.93855 A3 1.93344 -0.00012 0.00007 -0.00113 -0.00107 1.93238 A4 1.88293 0.00006 -0.00011 0.00074 0.00063 1.88355 A5 1.88670 -0.00007 0.00014 -0.00038 -0.00024 1.88646 A6 1.89182 0.00002 -0.00004 -0.00005 -0.00009 1.89173 A7 2.09096 0.00036 -0.00002 0.00077 0.00075 2.09171 A8 2.16090 0.00009 -0.00016 -0.00019 -0.00035 2.16055 A9 2.03131 -0.00045 0.00018 -0.00058 -0.00040 2.03091 A10 1.95294 0.00061 -0.00015 0.00327 0.00311 1.95606 A11 2.13425 -0.00004 0.00005 0.00025 0.00030 2.13455 A12 2.15081 -0.00016 -0.00005 -0.00081 -0.00086 2.14994 A13 1.99800 0.00019 0.00000 0.00058 0.00058 1.99859 A14 1.93086 0.00005 0.00000 0.00032 0.00032 1.93118 A15 1.89540 -0.00005 0.00000 -0.00041 -0.00041 1.89500 A16 1.89102 -0.00018 0.00009 -0.00086 -0.00077 1.89025 A17 1.91930 0.00000 -0.00001 0.00008 0.00008 1.91937 A18 1.91840 0.00008 -0.00006 0.00042 0.00036 1.91875 A19 1.90839 0.00009 -0.00002 0.00042 0.00040 1.90880 A20 1.94761 0.00007 -0.00008 0.00009 0.00002 1.94762 A21 1.89731 0.00003 0.00001 0.00030 0.00031 1.89762 A22 1.89645 -0.00003 0.00008 0.00008 0.00016 1.89661 A23 1.90990 -0.00005 0.00000 -0.00029 -0.00029 1.90961 A24 1.90757 -0.00001 -0.00001 -0.00009 -0.00011 1.90747 A25 1.90453 -0.00001 0.00000 -0.00009 -0.00009 1.90444 D1 0.07005 -0.00014 -0.00036 -0.01321 -0.01357 0.05648 D2 -3.07764 -0.00011 -0.00077 -0.01119 -0.01196 -3.08960 D3 2.15920 0.00001 -0.00054 -0.01173 -0.01226 2.14693 D4 -0.98850 0.00004 -0.00094 -0.00971 -0.01065 -0.99915 D5 -2.02057 -0.00004 -0.00057 -0.01246 -0.01303 -2.03359 D6 1.11492 0.00000 -0.00097 -0.01044 -0.01141 1.10351 D7 -0.01445 -0.00001 -0.00028 0.00013 -0.00015 -0.01460 D8 3.13280 -0.00004 0.00009 -0.00174 -0.00165 3.13116 D9 -3.13947 -0.00006 0.00021 -0.00310 -0.00288 3.14084 D10 -0.01592 -0.00004 0.00033 -0.00142 -0.00109 -0.01701 D11 -0.00379 -0.00002 -0.00018 -0.00114 -0.00131 -0.00510 D12 3.11976 -0.00001 -0.00006 0.00054 0.00048 3.12024 D13 -0.07862 0.00000 -0.00004 -0.00003 -0.00008 -0.07870 D14 2.02931 0.00001 -0.00005 0.00001 -0.00004 2.02927 D15 -2.18266 -0.00001 -0.00002 -0.00020 -0.00022 -2.18289 D16 3.07955 -0.00001 -0.00015 -0.00156 -0.00171 3.07784 D17 -1.09570 0.00000 -0.00015 -0.00152 -0.00168 -1.09737 D18 0.97551 -0.00002 -0.00013 -0.00173 -0.00186 0.97365 D19 0.01586 -0.00005 -0.00037 -0.00676 -0.00713 0.00873 D20 2.12382 -0.00005 -0.00041 -0.00687 -0.00728 2.11654 D21 -2.08863 -0.00006 -0.00036 -0.00675 -0.00711 -2.09574 D22 3.14070 -0.00004 -0.00027 -0.00520 -0.00547 3.13523 D23 -1.03454 -0.00004 -0.00030 -0.00531 -0.00561 -1.04015 D24 1.03621 -0.00005 -0.00025 -0.00519 -0.00545 1.03076 Item Value Threshold Converged? Maximum Force 0.000742 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.022553 0.001800 NO RMS Displacement 0.005807 0.001200 NO Predicted change in Energy=-5.415097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017631 -0.157741 -0.028855 2 6 0 -0.093461 -0.182845 1.470009 3 8 0 1.010752 -0.304124 2.181219 4 1 0 1.801220 -0.381031 1.619016 5 7 0 -1.208734 -0.085500 2.142598 6 6 0 -1.245330 -0.115061 3.621524 7 1 0 -0.254805 -0.304379 4.025535 8 1 0 -1.616980 0.848735 3.980082 9 1 0 -1.931986 -0.906528 3.932103 10 6 0 -2.524998 0.081793 1.501761 11 1 0 -2.442413 0.103468 0.417918 12 1 0 -3.169016 -0.749549 1.800541 13 1 0 -2.966763 1.019825 1.849217 14 1 0 1.011684 -0.307280 -0.363367 15 1 0 -0.632553 -0.949723 -0.467217 16 1 0 -0.365230 0.805080 -0.418303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500991 0.000000 3 O 2.442013 1.319021 0.000000 4 H 2.464459 1.910837 0.973049 0.000000 5 N 2.477732 1.306019 2.230563 3.069414 0.000000 6 C 3.851537 2.441396 2.683306 3.655440 1.479673 7 H 4.063968 2.563497 2.236769 3.166140 2.122107 8 H 4.431985 3.112191 3.386734 4.332556 2.101382 9 H 4.462581 3.156865 3.476808 4.423046 2.097500 10 C 2.947380 2.446101 3.621067 4.352484 1.473502 11 H 2.479396 2.589680 3.898681 4.436868 2.128895 12 H 3.691633 3.144749 4.220638 4.987184 2.097778 13 H 3.689335 3.137846 4.205198 4.974841 2.097255 14 H 1.092588 2.144317 2.544588 2.135100 3.355489 15 H 1.094315 2.152108 3.182996 3.255615 2.808916 16 H 1.095226 2.148389 3.143434 3.201724 2.839515 6 7 8 9 10 6 C 0.000000 7 H 1.086373 0.000000 8 H 1.093431 1.785289 0.000000 9 H 1.092875 1.784446 1.783950 0.000000 10 C 2.483887 3.416481 2.748595 2.689797 0.000000 11 H 3.426931 4.238734 3.731726 3.691900 1.087201 12 H 2.723807 3.693427 3.116686 2.469503 1.093233 13 H 2.718891 3.720832 2.528196 3.019936 1.093520 14 H 4.583712 4.567983 5.206899 5.241694 4.017238 15 H 4.217815 4.554557 4.897145 4.587419 2.919289 16 H 4.235733 4.581570 4.573246 4.930554 2.978991 11 12 13 14 15 11 H 0.000000 12 H 1.779673 0.000000 13 H 1.778558 1.781561 0.000000 14 H 3.565095 4.728251 4.741811 0.000000 15 H 2.273383 3.408290 3.833213 1.768342 0.000000 16 H 2.346532 3.898892 3.457706 1.770948 1.775722 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698804 0.961410 0.005032 2 6 0 -0.677752 -0.138781 0.002593 3 8 0 -1.069757 -1.398151 -0.009081 4 1 0 -2.039384 -1.479392 -0.002042 5 7 0 0.611923 0.067153 0.006603 6 6 0 1.589934 -1.043219 0.004962 7 1 0 1.082443 -2.000830 0.080067 8 1 0 2.166728 -0.997971 -0.922858 9 1 0 2.262025 -0.909870 0.856365 10 6 0 1.213904 1.412011 -0.006952 11 1 0 0.454640 2.190152 -0.011593 12 1 0 1.843299 1.523761 0.879915 13 1 0 1.835340 1.508321 -0.901562 14 1 0 -2.708696 0.547315 0.053937 15 1 0 -1.563557 1.621773 0.867096 16 1 0 -1.621925 1.563361 -0.906705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7224834 3.3356535 2.0301892 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.9072688320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 0.000250 -0.000365 Ang= -0.05 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189278239 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073807 -0.000090559 -0.000035609 2 6 0.000278138 -0.000087093 -0.000401614 3 8 0.000008514 -0.000058619 0.000076098 4 1 -0.000007814 -0.000009711 0.000109550 5 7 -0.000147550 0.000100870 0.000353348 6 6 0.000025560 0.000065700 0.000095467 7 1 0.000034822 0.000010142 -0.000015172 8 1 0.000020278 -0.000007610 0.000009169 9 1 -0.000015659 0.000003734 -0.000049369 10 6 -0.000125911 -0.000026400 -0.000197131 11 1 -0.000030298 0.000030737 0.000073755 12 1 -0.000005956 -0.000039075 -0.000037511 13 1 0.000023432 -0.000040461 0.000058476 14 1 0.000036636 0.000155344 0.000004020 15 1 -0.000069096 -0.000003499 0.000044316 16 1 0.000048711 -0.000003497 -0.000087793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401614 RMS 0.000109155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347897 RMS 0.000085762 Search for a local minimum. Step number 13 out of a maximum of 74 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 9 10 11 12 13 DE= -7.47D-06 DEPred=-5.42D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 2.9952D+00 1.0307D-01 Trust test= 1.38D+00 RLast= 3.44D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00231 0.00805 0.00925 0.01126 0.01268 Eigenvalues --- 0.01951 0.03393 0.06874 0.07103 0.07483 Eigenvalues --- 0.07557 0.07823 0.07849 0.14779 0.15825 Eigenvalues --- 0.15880 0.15984 0.15995 0.16099 0.16151 Eigenvalues --- 0.16303 0.16851 0.17668 0.23211 0.25049 Eigenvalues --- 0.27047 0.30877 0.33009 0.33737 0.33770 Eigenvalues --- 0.33845 0.33858 0.34118 0.34302 0.34851 Eigenvalues --- 0.35153 0.35509 0.37508 0.38698 0.45801 Eigenvalues --- 0.55067 0.81598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.07069665D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64415 -0.63505 -0.02240 0.01331 Iteration 1 RMS(Cart)= 0.00655371 RMS(Int)= 0.00003192 Iteration 2 RMS(Cart)= 0.00003307 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83646 0.00007 -0.00020 0.00031 0.00011 2.83657 R2 2.06469 0.00001 0.00007 -0.00005 0.00002 2.06471 R3 2.06796 0.00002 0.00022 0.00005 0.00027 2.06823 R4 2.06968 0.00001 -0.00017 0.00004 -0.00013 2.06955 R5 2.49259 0.00011 -0.00132 -0.00032 -0.00164 2.49095 R6 2.46802 0.00035 0.00046 0.00058 0.00104 2.46906 R7 1.83880 -0.00007 -0.00011 0.00014 0.00003 1.83883 R8 2.79618 0.00004 0.00018 -0.00005 0.00014 2.79631 R9 2.78452 0.00016 0.00024 0.00016 0.00039 2.78491 R10 2.05295 0.00002 0.00003 0.00001 0.00005 2.05299 R11 2.06628 -0.00001 -0.00005 0.00001 -0.00004 2.06625 R12 2.06523 -0.00001 -0.00004 0.00001 -0.00003 2.06521 R13 2.05451 -0.00007 -0.00008 -0.00014 -0.00022 2.05429 R14 2.06591 0.00002 0.00003 0.00011 0.00014 2.06605 R15 2.06645 -0.00003 -0.00008 -0.00004 -0.00012 2.06633 A1 1.92947 -0.00002 0.00044 -0.00042 0.00002 1.92949 A2 1.93855 -0.00008 0.00012 -0.00089 -0.00077 1.93778 A3 1.93238 0.00012 -0.00072 0.00143 0.00071 1.93309 A4 1.88355 0.00010 0.00045 0.00090 0.00134 1.88490 A5 1.88646 -0.00011 -0.00018 -0.00096 -0.00114 1.88532 A6 1.89173 -0.00002 -0.00009 -0.00008 -0.00017 1.89156 A7 2.09171 0.00023 0.00060 0.00056 0.00116 2.09288 A8 2.16055 0.00009 -0.00029 0.00001 -0.00027 2.16028 A9 2.03091 -0.00032 -0.00031 -0.00057 -0.00089 2.03003 A10 1.95606 0.00016 0.00186 -0.00045 0.00141 1.95746 A11 2.13455 -0.00009 0.00020 -0.00031 -0.00012 2.13443 A12 2.14994 0.00004 -0.00061 0.00036 -0.00026 2.14969 A13 1.99859 0.00005 0.00044 -0.00003 0.00040 1.99899 A14 1.93118 -0.00003 0.00021 -0.00052 -0.00031 1.93087 A15 1.89500 0.00003 -0.00025 0.00044 0.00019 1.89519 A16 1.89025 -0.00007 -0.00051 -0.00006 -0.00057 1.88969 A17 1.91937 0.00000 0.00004 -0.00002 0.00002 1.91939 A18 1.91875 0.00005 0.00024 0.00016 0.00039 1.91915 A19 1.90880 0.00002 0.00026 0.00001 0.00027 1.90906 A20 1.94762 0.00005 0.00000 0.00016 0.00016 1.94778 A21 1.89762 0.00002 0.00024 0.00020 0.00044 1.89806 A22 1.89661 -0.00008 0.00009 -0.00050 -0.00041 1.89620 A23 1.90961 -0.00002 -0.00020 -0.00005 -0.00025 1.90936 A24 1.90747 0.00002 -0.00007 0.00016 0.00009 1.90755 A25 1.90444 0.00001 -0.00005 0.00002 -0.00003 1.90441 D1 0.05648 -0.00007 -0.00895 -0.00635 -0.01530 0.04118 D2 -3.08960 -0.00006 -0.00733 -0.00703 -0.01436 -3.10396 D3 2.14693 -0.00001 -0.00803 -0.00608 -0.01411 2.13283 D4 -0.99915 0.00001 -0.00640 -0.00676 -0.01316 -1.01231 D5 -2.03359 0.00000 -0.00855 -0.00581 -0.01435 -2.04795 D6 1.10351 0.00001 -0.00692 -0.00649 -0.01341 1.09010 D7 -0.01460 0.00000 -0.00005 0.00000 -0.00005 -0.01465 D8 3.13116 -0.00002 -0.00156 0.00063 -0.00093 3.13023 D9 3.14084 0.00001 -0.00211 0.00180 -0.00031 3.14052 D10 -0.01701 0.00002 -0.00087 0.00327 0.00240 -0.01461 D11 -0.00510 0.00002 -0.00053 0.00114 0.00060 -0.00450 D12 3.12024 0.00004 0.00071 0.00261 0.00332 3.12356 D13 -0.07870 0.00000 0.00001 -0.00040 -0.00039 -0.07909 D14 2.02927 0.00000 0.00003 -0.00047 -0.00044 2.02883 D15 -2.18289 0.00000 -0.00009 -0.00024 -0.00033 -2.18322 D16 3.07784 -0.00001 -0.00113 -0.00176 -0.00289 3.07496 D17 -1.09737 -0.00001 -0.00111 -0.00182 -0.00293 -1.10030 D18 0.97365 -0.00001 -0.00122 -0.00160 -0.00282 0.97083 D19 0.00873 -0.00005 -0.00461 -0.00642 -0.01103 -0.00229 D20 2.11654 -0.00004 -0.00470 -0.00624 -0.01094 2.10560 D21 -2.09574 -0.00006 -0.00458 -0.00639 -0.01096 -2.10670 D22 3.13523 -0.00004 -0.00345 -0.00505 -0.00851 3.12672 D23 -1.04015 -0.00003 -0.00355 -0.00488 -0.00842 -1.04857 D24 1.03076 -0.00004 -0.00342 -0.00502 -0.00844 1.02231 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.021659 0.001800 NO RMS Displacement 0.006554 0.001200 NO Predicted change in Energy=-3.192630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017846 -0.158721 -0.029195 2 6 0 -0.093092 -0.183392 1.469764 3 8 0 1.009524 -0.307642 2.181331 4 1 0 1.800958 -0.387148 1.620825 5 7 0 -1.208540 -0.083663 2.142784 6 6 0 -1.244842 -0.113238 3.621788 7 1 0 -0.254551 -0.305099 4.025239 8 1 0 -1.613905 0.851397 3.980700 9 1 0 -1.933468 -0.903161 3.931887 10 6 0 -2.524915 0.083155 1.501575 11 1 0 -2.441344 0.113366 0.418130 12 1 0 -3.166330 -0.752850 1.793128 13 1 0 -2.970473 1.016790 1.855763 14 1 0 1.013184 -0.295819 -0.363793 15 1 0 -0.624268 -0.958260 -0.466038 16 1 0 -0.376338 0.799424 -0.420107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501050 0.000000 3 O 2.442149 1.318153 0.000000 4 H 2.466332 1.910959 0.973066 0.000000 5 N 2.478080 1.306570 2.229678 3.069467 0.000000 6 C 3.851918 2.441855 2.682327 3.654556 1.479745 7 H 4.063975 2.563461 2.235596 3.164342 2.121972 8 H 4.432494 3.112629 3.385776 4.331778 2.101569 9 H 4.462507 3.157071 3.475671 4.421902 2.097137 10 C 2.947399 2.446594 3.620366 4.352998 1.473710 11 H 2.479410 2.590036 3.898027 4.437806 2.129098 12 H 3.686029 3.142235 4.217425 4.983712 2.098336 13 H 3.694983 3.141457 4.207195 4.979237 2.097090 14 H 1.092599 2.144392 2.545154 2.137203 3.356188 15 H 1.094460 2.151720 3.178230 3.250060 2.812872 16 H 1.095158 2.148900 3.148601 3.211538 2.835633 6 7 8 9 10 6 C 0.000000 7 H 1.086397 0.000000 8 H 1.093410 1.785304 0.000000 9 H 1.092861 1.784700 1.784090 0.000000 10 C 2.484444 3.416749 2.750672 2.688688 0.000000 11 H 3.427301 4.238916 3.731120 3.692933 1.087084 12 H 2.728593 3.696114 3.125557 2.473224 1.093307 13 H 2.715440 3.718904 2.526459 3.011957 1.093456 14 H 4.584416 4.568461 5.205028 5.244472 4.017631 15 H 4.220130 4.553557 4.901808 4.588985 2.927201 16 H 4.233694 4.582129 4.571802 4.925779 2.970233 11 12 13 14 15 11 H 0.000000 12 H 1.779482 0.000000 13 H 1.778466 1.781547 0.000000 14 H 3.565473 4.725412 4.745407 0.000000 15 H 2.287334 3.407067 3.846591 1.769331 0.000000 16 H 2.331859 3.884845 3.457798 1.770170 1.775678 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699570 0.960615 0.004399 2 6 0 -0.678188 -0.139350 0.002020 3 8 0 -1.068144 -1.398462 -0.007912 4 1 0 -2.037544 -1.482447 0.000267 5 7 0 0.611922 0.067369 0.005468 6 6 0 1.590449 -1.042643 0.004300 7 1 0 1.083107 -2.000261 0.080657 8 1 0 2.166719 -0.998247 -0.923863 9 1 0 2.262657 -0.907706 0.855343 10 6 0 1.212898 1.412925 -0.005892 11 1 0 0.453226 2.190397 -0.019571 12 1 0 1.834135 1.527913 0.886388 13 1 0 1.842358 1.507137 -0.895020 14 1 0 -2.709805 0.545899 0.039173 15 1 0 -1.571840 1.613224 0.873668 16 1 0 -1.614846 1.570920 -0.900985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7214985 3.3363484 2.0302483 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.9097611543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000111 0.000289 -0.000313 Ang= -0.05 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189282131 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025413 0.000005461 -0.000007686 2 6 -0.000801498 0.000051047 -0.000358312 3 8 0.000777466 -0.000149127 0.000376202 4 1 -0.000061601 0.000025219 0.000048832 5 7 0.000105204 0.000089961 -0.000073532 6 6 0.000016260 0.000003329 -0.000041519 7 1 -0.000016025 -0.000006629 0.000015909 8 1 0.000001854 0.000001992 -0.000003245 9 1 -0.000004488 0.000011173 0.000028510 10 6 -0.000048416 -0.000036744 -0.000016377 11 1 0.000014633 0.000038631 -0.000006080 12 1 0.000022886 -0.000031108 -0.000004029 13 1 0.000005679 -0.000025674 0.000040137 14 1 0.000009106 0.000038820 0.000005521 15 1 -0.000014255 -0.000003932 0.000035026 16 1 0.000018611 -0.000012419 -0.000039356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801498 RMS 0.000182111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842198 RMS 0.000109059 Search for a local minimum. Step number 14 out of a maximum of 74 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 9 10 11 12 13 14 DE= -3.89D-06 DEPred=-3.19D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 2.9952D+00 1.2839D-01 Trust test= 1.22D+00 RLast= 4.28D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00157 0.00730 0.00929 0.01133 0.01267 Eigenvalues --- 0.01992 0.03387 0.06818 0.07091 0.07480 Eigenvalues --- 0.07564 0.07827 0.07850 0.14664 0.15828 Eigenvalues --- 0.15906 0.15986 0.16041 0.16114 0.16163 Eigenvalues --- 0.16330 0.16813 0.17932 0.23146 0.25053 Eigenvalues --- 0.27512 0.30521 0.33341 0.33739 0.33760 Eigenvalues --- 0.33845 0.33852 0.34119 0.34557 0.34861 Eigenvalues --- 0.35434 0.35763 0.37401 0.38680 0.47370 Eigenvalues --- 0.53818 1.03199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.68670649D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13972 0.03955 -0.20569 0.01637 0.01006 Iteration 1 RMS(Cart)= 0.00417159 RMS(Int)= 0.00001255 Iteration 2 RMS(Cart)= 0.00001310 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83657 0.00000 -0.00009 -0.00007 -0.00016 2.83641 R2 2.06471 0.00000 0.00004 -0.00003 0.00001 2.06472 R3 2.06823 0.00000 0.00007 0.00006 0.00014 2.06837 R4 2.06955 0.00000 -0.00004 -0.00006 -0.00011 2.06944 R5 2.49095 0.00084 -0.00041 0.00039 -0.00002 2.49093 R6 2.46906 -0.00011 0.00032 -0.00026 0.00006 2.46912 R7 1.83883 -0.00008 -0.00011 -0.00022 -0.00034 1.83849 R8 2.79631 0.00000 0.00007 0.00005 0.00012 2.79643 R9 2.78491 -0.00001 0.00019 -0.00004 0.00015 2.78505 R10 2.05299 -0.00001 0.00002 -0.00005 -0.00004 2.05296 R11 2.06625 0.00000 -0.00002 0.00000 -0.00002 2.06622 R12 2.06521 0.00000 -0.00002 0.00000 -0.00001 2.06520 R13 2.05429 0.00001 -0.00009 0.00007 -0.00002 2.05427 R14 2.06605 0.00001 0.00002 0.00004 0.00007 2.06612 R15 2.06633 -0.00001 -0.00004 -0.00005 -0.00010 2.06624 A1 1.92949 -0.00002 0.00013 -0.00009 0.00004 1.92954 A2 1.93778 -0.00006 -0.00006 -0.00052 -0.00057 1.93721 A3 1.93309 0.00007 -0.00014 0.00056 0.00042 1.93350 A4 1.88490 0.00004 0.00038 0.00032 0.00070 1.88560 A5 1.88532 -0.00004 -0.00030 -0.00024 -0.00054 1.88479 A6 1.89156 0.00000 -0.00001 -0.00003 -0.00004 1.89152 A7 2.09288 -0.00002 0.00032 -0.00003 0.00029 2.09317 A8 2.16028 -0.00002 0.00001 -0.00025 -0.00023 2.16004 A9 2.03003 0.00004 -0.00033 0.00028 -0.00005 2.02998 A10 1.95746 0.00001 0.00086 0.00017 0.00103 1.95849 A11 2.13443 0.00002 0.00000 0.00033 0.00033 2.13476 A12 2.14969 0.00001 -0.00016 -0.00022 -0.00038 2.14931 A13 1.99899 -0.00004 0.00016 -0.00009 0.00008 1.99907 A14 1.93087 0.00003 0.00002 0.00015 0.00017 1.93104 A15 1.89519 -0.00002 -0.00005 -0.00018 -0.00023 1.89496 A16 1.88969 0.00004 -0.00028 0.00024 -0.00004 1.88964 A17 1.91939 -0.00001 0.00002 -0.00004 -0.00002 1.91937 A18 1.91915 -0.00002 0.00016 -0.00006 0.00010 1.91924 A19 1.90906 -0.00002 0.00012 -0.00011 0.00002 1.90908 A20 1.94778 0.00000 0.00008 -0.00019 -0.00011 1.94767 A21 1.89806 -0.00003 0.00011 -0.00009 0.00002 1.89808 A22 1.89620 -0.00003 -0.00008 -0.00017 -0.00025 1.89595 A23 1.90936 0.00002 -0.00009 0.00019 0.00010 1.90945 A24 1.90755 0.00002 0.00000 0.00015 0.00016 1.90771 A25 1.90441 0.00002 -0.00002 0.00011 0.00009 1.90450 D1 0.04118 -0.00002 -0.00432 -0.00450 -0.00882 0.03236 D2 -3.10396 0.00000 -0.00359 -0.00357 -0.00716 -3.11111 D3 2.13283 -0.00002 -0.00379 -0.00450 -0.00829 2.12453 D4 -1.01231 0.00000 -0.00306 -0.00357 -0.00663 -1.01894 D5 -2.04795 -0.00001 -0.00394 -0.00451 -0.00845 -2.05640 D6 1.09010 0.00001 -0.00321 -0.00357 -0.00678 1.08332 D7 -0.01465 0.00002 0.00017 0.00174 0.00191 -0.01274 D8 3.13023 0.00001 -0.00051 0.00087 0.00036 3.13059 D9 3.14052 0.00000 -0.00072 -0.00045 -0.00117 3.13935 D10 -0.01461 0.00001 -0.00010 0.00121 0.00111 -0.01350 D11 -0.00450 0.00001 -0.00001 0.00045 0.00044 -0.00406 D12 3.12356 0.00003 0.00061 0.00211 0.00272 3.12628 D13 -0.07909 0.00000 -0.00004 -0.00036 -0.00040 -0.07949 D14 2.02883 0.00000 -0.00003 -0.00043 -0.00046 2.02837 D15 -2.18322 -0.00001 -0.00007 -0.00053 -0.00059 -2.18381 D16 3.07496 -0.00001 -0.00061 -0.00189 -0.00249 3.07246 D17 -1.10030 -0.00001 -0.00060 -0.00196 -0.00256 -1.10286 D18 0.97083 -0.00002 -0.00064 -0.00205 -0.00269 0.96814 D19 -0.00229 -0.00004 -0.00255 -0.00598 -0.00853 -0.01082 D20 2.10560 -0.00003 -0.00254 -0.00593 -0.00847 2.09713 D21 -2.10670 -0.00004 -0.00255 -0.00594 -0.00849 -2.11519 D22 3.12672 -0.00003 -0.00198 -0.00443 -0.00641 3.12031 D23 -1.04857 -0.00002 -0.00196 -0.00438 -0.00634 -1.05492 D24 1.02231 -0.00003 -0.00197 -0.00440 -0.00637 1.01594 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.014406 0.001800 NO RMS Displacement 0.004172 0.001200 NO Predicted change in Energy=-1.264013D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018364 -0.159523 -0.029231 2 6 0 -0.092914 -0.183202 1.469693 3 8 0 1.009536 -0.309796 2.181088 4 1 0 1.801263 -0.389935 1.621397 5 7 0 -1.208142 -0.082117 2.142933 6 6 0 -1.244745 -0.112121 3.621985 7 1 0 -0.254962 -0.305920 4.025699 8 1 0 -1.612054 0.853160 3.980918 9 1 0 -1.935027 -0.900755 3.931659 10 6 0 -2.524510 0.084014 1.501352 11 1 0 -2.439837 0.120990 0.418212 12 1 0 -3.163388 -0.755910 1.787287 13 1 0 -2.973380 1.013996 1.860776 14 1 0 1.013384 -0.290421 -0.364115 15 1 0 -0.620507 -0.963222 -0.464541 16 1 0 -0.382597 0.795902 -0.421332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500964 0.000000 3 O 2.442268 1.318145 0.000000 4 H 2.467530 1.911455 0.972886 0.000000 5 N 2.477874 1.306600 2.229662 3.069735 0.000000 6 C 3.851965 2.442156 2.682731 3.654819 1.479809 7 H 4.064464 2.564076 2.236416 3.164773 2.122133 8 H 4.432457 3.112569 3.385940 4.331670 2.101446 9 H 4.462250 3.157458 3.476231 4.422455 2.097157 10 C 2.946652 2.446439 3.620305 4.353314 1.473787 11 H 2.478391 2.589631 3.897625 4.437975 2.129081 12 H 3.680569 3.139534 4.215139 4.980885 2.098444 13 H 3.698836 3.143773 4.209352 4.982523 2.096936 14 H 1.092605 2.144351 2.545279 2.138437 3.356168 15 H 1.094533 2.151290 3.175431 3.247270 2.814354 16 H 1.095101 2.149078 3.151697 3.216861 2.833355 6 7 8 9 10 6 C 0.000000 7 H 1.086377 0.000000 8 H 1.093397 1.785266 0.000000 9 H 1.092854 1.784739 1.784084 0.000000 10 C 2.484623 3.416903 2.751801 2.687685 0.000000 11 H 3.427352 4.239091 3.730171 3.693657 1.087074 12 H 2.731624 3.697556 3.131734 2.475516 1.093343 13 H 2.712595 3.717374 2.524694 3.005496 1.093405 14 H 4.584750 4.569399 5.203846 5.245885 4.017071 15 H 4.220633 4.552793 4.903522 4.588948 2.930302 16 H 4.232755 4.583273 4.571067 4.923131 2.965011 11 12 13 14 15 11 H 0.000000 12 H 1.779564 0.000000 13 H 1.778516 1.781592 0.000000 14 H 3.564551 4.721296 4.748255 0.000000 15 H 2.294500 3.402934 3.853894 1.769843 0.000000 16 H 2.322192 3.875425 3.459441 1.769784 1.775665 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699391 0.960558 0.004240 2 6 0 -0.678259 -0.139520 0.001241 3 8 0 -1.068080 -1.398677 -0.007101 4 1 0 -2.037208 -1.483735 0.000840 5 7 0 0.611868 0.067281 0.004434 6 6 0 1.590865 -1.042403 0.004125 7 1 0 1.084091 -2.000201 0.081706 8 1 0 2.166599 -0.998637 -0.924385 9 1 0 2.263427 -0.906129 0.854666 10 6 0 1.212274 1.413189 -0.005273 11 1 0 0.452259 2.190151 -0.026143 12 1 0 1.826948 1.530328 0.891305 13 1 0 1.848089 1.505648 -0.889991 14 1 0 -2.709882 0.545910 0.031813 15 1 0 -1.575056 1.608622 0.877485 16 1 0 -1.610638 1.575544 -0.897515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7208777 3.3367315 2.0302669 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.9091500045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 0.000181 -0.000089 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189283842 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023624 0.000087466 -0.000044481 2 6 -0.000775324 -0.000045681 -0.000287864 3 8 0.000625281 -0.000091094 0.000568924 4 1 0.000009616 0.000022954 -0.000122752 5 7 0.000110399 0.000072870 -0.000114196 6 6 -0.000001881 0.000036314 -0.000102597 7 1 0.000007669 -0.000018748 0.000001255 8 1 -0.000002321 0.000004859 0.000014782 9 1 0.000000285 0.000005586 0.000032444 10 6 -0.000010424 -0.000055175 0.000044621 11 1 -0.000003563 0.000049483 -0.000000010 12 1 0.000008087 -0.000020542 -0.000003675 13 1 -0.000006449 -0.000017189 0.000024942 14 1 -0.000008311 -0.000016253 0.000004793 15 1 0.000016800 -0.000003931 0.000019179 16 1 0.000006513 -0.000010918 -0.000035363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775324 RMS 0.000176218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780799 RMS 0.000106694 Search for a local minimum. Step number 15 out of a maximum of 74 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 9 10 11 12 13 14 15 DE= -1.71D-06 DEPred=-1.26D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 2.9952D+00 8.1363D-02 Trust test= 1.35D+00 RLast= 2.71D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00094 0.00633 0.00928 0.01129 0.01269 Eigenvalues --- 0.01998 0.03523 0.06990 0.07104 0.07488 Eigenvalues --- 0.07570 0.07821 0.07864 0.15565 0.15897 Eigenvalues --- 0.15974 0.16040 0.16097 0.16122 0.16180 Eigenvalues --- 0.16463 0.16938 0.20282 0.23130 0.25051 Eigenvalues --- 0.28249 0.32388 0.33718 0.33746 0.33836 Eigenvalues --- 0.33852 0.34033 0.34121 0.34612 0.34931 Eigenvalues --- 0.35503 0.36532 0.37507 0.39479 0.48042 Eigenvalues --- 0.54166 0.88117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.04135192D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.03464 -0.65143 -0.79639 0.38485 0.02834 Iteration 1 RMS(Cart)= 0.00719063 RMS(Int)= 0.00004039 Iteration 2 RMS(Cart)= 0.00004193 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83641 0.00005 -0.00004 0.00008 0.00004 2.83645 R2 2.06472 -0.00001 -0.00001 0.00003 0.00002 2.06474 R3 2.06837 -0.00001 0.00009 0.00009 0.00017 2.06854 R4 2.06944 0.00000 -0.00003 -0.00015 -0.00018 2.06926 R5 2.49093 0.00078 0.00036 0.00030 0.00067 2.49160 R6 2.46912 -0.00013 0.00020 -0.00025 -0.00005 2.46907 R7 1.83849 0.00007 -0.00031 0.00031 0.00000 1.83849 R8 2.79643 -0.00006 0.00006 -0.00011 -0.00005 2.79638 R9 2.78505 -0.00002 0.00021 0.00005 0.00026 2.78531 R10 2.05296 0.00001 -0.00004 0.00007 0.00003 2.05299 R11 2.06622 0.00001 -0.00001 0.00002 0.00001 2.06623 R12 2.06520 0.00001 0.00000 0.00000 0.00000 2.06519 R13 2.05427 0.00000 -0.00008 0.00001 -0.00007 2.05420 R14 2.06612 0.00001 0.00010 0.00003 0.00013 2.06625 R15 2.06624 0.00000 -0.00010 -0.00006 -0.00016 2.06608 A1 1.92954 -0.00002 -0.00023 0.00020 -0.00003 1.92951 A2 1.93721 -0.00003 -0.00094 0.00000 -0.00094 1.93627 A3 1.93350 0.00007 0.00112 -0.00014 0.00098 1.93449 A4 1.88560 0.00000 0.00102 -0.00040 0.00062 1.88622 A5 1.88479 -0.00001 -0.00096 0.00032 -0.00064 1.88415 A6 1.89152 0.00000 -0.00003 0.00003 0.00000 1.89152 A7 2.09317 -0.00008 0.00037 -0.00019 0.00018 2.09335 A8 2.16004 0.00008 -0.00007 0.00029 0.00022 2.16026 A9 2.02998 0.00000 -0.00030 -0.00010 -0.00040 2.02958 A10 1.95849 -0.00017 0.00050 -0.00071 -0.00021 1.95829 A11 2.13476 -0.00007 0.00014 -0.00028 -0.00014 2.13462 A12 2.14931 0.00013 -0.00007 0.00029 0.00022 2.14953 A13 1.99907 -0.00006 -0.00005 0.00000 -0.00005 1.99902 A14 1.93104 -0.00001 -0.00008 0.00010 0.00002 1.93106 A15 1.89496 0.00001 -0.00001 -0.00014 -0.00015 1.89481 A16 1.88964 0.00004 0.00001 0.00009 0.00010 1.88974 A17 1.91937 0.00000 -0.00003 0.00006 0.00003 1.91940 A18 1.91924 -0.00002 0.00014 -0.00012 0.00002 1.91926 A19 1.90908 -0.00002 -0.00003 0.00001 -0.00002 1.90905 A20 1.94767 0.00002 -0.00001 0.00011 0.00010 1.94777 A21 1.89808 -0.00001 0.00003 0.00014 0.00017 1.89825 A22 1.89595 -0.00001 -0.00052 0.00006 -0.00046 1.89548 A23 1.90945 0.00001 0.00013 0.00010 0.00023 1.90969 A24 1.90771 -0.00001 0.00025 -0.00030 -0.00005 1.90766 A25 1.90450 0.00000 0.00011 -0.00011 0.00001 1.90451 D1 0.03236 0.00003 -0.00904 -0.00290 -0.01194 0.02042 D2 -3.11111 0.00001 -0.00773 -0.00262 -0.01035 -3.12146 D3 2.12453 -0.00001 -0.00852 -0.00327 -0.01179 2.11275 D4 -1.01894 -0.00002 -0.00721 -0.00299 -0.01020 -1.02914 D5 -2.05640 0.00001 -0.00842 -0.00333 -0.01176 -2.06815 D6 1.08332 -0.00001 -0.00711 -0.00306 -0.01017 1.07315 D7 -0.01274 0.00001 0.00216 0.00116 0.00332 -0.00942 D8 3.13059 0.00002 0.00095 0.00090 0.00185 3.13244 D9 3.13935 0.00001 -0.00012 -0.00123 -0.00135 3.13800 D10 -0.01350 0.00002 0.00242 0.00009 0.00250 -0.01100 D11 -0.00406 0.00000 0.00115 -0.00096 0.00019 -0.00387 D12 3.12628 0.00001 0.00368 0.00035 0.00404 3.13031 D13 -0.07949 -0.00001 -0.00054 -0.00076 -0.00130 -0.08079 D14 2.02837 0.00000 -0.00063 -0.00072 -0.00135 2.02703 D15 -2.18381 0.00000 -0.00067 -0.00073 -0.00140 -2.18521 D16 3.07246 -0.00001 -0.00287 -0.00197 -0.00484 3.06762 D17 -1.10286 -0.00001 -0.00296 -0.00193 -0.00489 -1.10775 D18 0.96814 -0.00001 -0.00300 -0.00194 -0.00494 0.96320 D19 -0.01082 -0.00004 -0.00987 -0.00683 -0.01670 -0.02753 D20 2.09713 -0.00002 -0.00969 -0.00655 -0.01624 2.08089 D21 -2.11519 -0.00003 -0.00983 -0.00657 -0.01640 -2.13159 D22 3.12031 -0.00004 -0.00751 -0.00562 -0.01313 3.10719 D23 -1.05492 -0.00002 -0.00733 -0.00533 -0.01266 -1.06758 D24 1.01594 -0.00003 -0.00747 -0.00535 -0.01282 1.00312 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.027768 0.001800 NO RMS Displacement 0.007191 0.001200 NO Predicted change in Energy=-1.539382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018351 -0.161104 -0.029444 2 6 0 -0.093042 -0.183294 1.469518 3 8 0 1.009115 -0.313026 2.181456 4 1 0 1.800908 -0.393311 1.621874 5 7 0 -1.207964 -0.079645 2.142825 6 6 0 -1.244362 -0.109974 3.621847 7 1 0 -0.255220 -0.307621 4.025313 8 1 0 -1.607934 0.856639 3.981014 9 1 0 -1.937594 -0.896012 3.931528 10 6 0 -2.524739 0.085205 1.501436 11 1 0 -2.439057 0.135684 0.418959 12 1 0 -3.158584 -0.762132 1.776778 13 1 0 -2.979805 1.007936 1.871344 14 1 0 1.014576 -0.283637 -0.363888 15 1 0 -0.613928 -0.970829 -0.462842 16 1 0 -0.390263 0.790261 -0.423939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500986 0.000000 3 O 2.442712 1.318497 0.000000 4 H 2.467889 1.911639 0.972889 0.000000 5 N 2.478017 1.306575 2.229663 3.069705 0.000000 6 C 3.851966 2.442015 2.682185 3.654291 1.479781 7 H 4.064311 2.563952 2.235706 3.164099 2.122135 8 H 4.432419 3.111907 3.384592 4.329909 2.101318 9 H 4.462385 3.157820 3.476452 4.423076 2.097206 10 C 2.947243 2.446683 3.620654 4.353700 1.473923 11 H 2.479710 2.590214 3.898413 4.438935 2.129242 12 H 3.672156 3.134806 4.211315 4.975598 2.098737 13 H 3.708080 3.148634 4.213383 4.988080 2.096653 14 H 1.092614 2.144356 2.545519 2.138597 3.356324 15 H 1.094624 2.150709 3.171638 3.242068 2.817196 16 H 1.095007 2.149728 3.156514 3.222953 2.830840 6 7 8 9 10 6 C 0.000000 7 H 1.086394 0.000000 8 H 1.093401 1.785300 0.000000 9 H 1.092853 1.784763 1.784071 0.000000 10 C 2.484673 3.416867 2.753896 2.685679 0.000000 11 H 3.427264 4.239276 3.728107 3.695133 1.087036 12 H 2.737487 3.700272 3.143817 2.480260 1.093413 13 H 2.706612 3.713979 2.521037 2.992588 1.093321 14 H 4.584653 4.569250 5.201534 5.247943 4.017739 15 H 4.221754 4.551050 4.906683 4.590009 2.936800 16 H 4.231820 4.584695 4.570639 4.920147 2.959758 11 12 13 14 15 11 H 0.000000 12 H 1.779737 0.000000 13 H 1.778386 1.781585 0.000000 14 H 3.565986 4.714517 4.755997 0.000000 15 H 2.309337 3.396281 3.867986 1.770324 0.000000 16 H 2.310088 3.862212 3.467195 1.769304 1.775663 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699481 0.960888 0.003847 2 6 0 -0.678333 -0.139204 0.000385 3 8 0 -1.068036 -1.398778 -0.005795 4 1 0 -2.037181 -1.483784 0.000932 5 7 0 0.611815 0.067313 0.002824 6 6 0 1.590391 -1.042705 0.003758 7 1 0 1.083386 -2.000163 0.084210 8 1 0 2.164793 -1.001178 -0.925685 9 1 0 2.264250 -0.904763 0.853001 10 6 0 1.212851 1.413104 -0.004276 11 1 0 0.453602 2.190248 -0.039452 12 1 0 1.815161 1.534044 0.900239 13 1 0 1.860868 1.501064 -0.880454 14 1 0 -2.710135 0.546070 0.021448 15 1 0 -1.580386 1.602440 0.882726 16 1 0 -1.605348 1.582558 -0.892650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7200700 3.3366953 2.0300927 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.8977386655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000306 0.000085 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189286460 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046210 0.000121358 -0.000010797 2 6 -0.000556956 -0.000065529 -0.000092396 3 8 0.000417708 -0.000016733 0.000343335 4 1 0.000011470 0.000010828 -0.000122389 5 7 0.000056454 0.000030653 -0.000170116 6 6 -0.000007819 0.000061188 -0.000073933 7 1 -0.000013596 -0.000020221 -0.000000264 8 1 -0.000000252 0.000001110 0.000025134 9 1 -0.000000041 0.000000678 0.000024458 10 6 0.000053590 -0.000087014 0.000104307 11 1 0.000022948 0.000049827 -0.000037792 12 1 -0.000001512 -0.000008950 -0.000004411 13 1 -0.000003310 -0.000004027 0.000014386 14 1 -0.000025510 -0.000073432 0.000003265 15 1 0.000020433 -0.000000522 -0.000003536 16 1 -0.000019816 0.000000787 0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556956 RMS 0.000122900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481346 RMS 0.000074898 Search for a local minimum. Step number 16 out of a maximum of 74 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 9 10 11 12 13 14 15 16 DE= -2.62D-06 DEPred=-1.54D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 2.9952D+00 1.3953D-01 Trust test= 1.70D+00 RLast= 4.65D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00079 0.00573 0.00928 0.01137 0.01269 Eigenvalues --- 0.02013 0.03551 0.07086 0.07193 0.07508 Eigenvalues --- 0.07624 0.07825 0.07866 0.15671 0.15920 Eigenvalues --- 0.15965 0.16013 0.16097 0.16163 0.16208 Eigenvalues --- 0.16502 0.17205 0.20184 0.22692 0.25075 Eigenvalues --- 0.28670 0.31174 0.33699 0.33749 0.33789 Eigenvalues --- 0.33847 0.33895 0.34139 0.34682 0.34889 Eigenvalues --- 0.35482 0.36865 0.38530 0.38607 0.47706 Eigenvalues --- 0.57441 0.68386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.50880269D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61172 -0.21697 -0.56853 -0.02448 0.19827 Iteration 1 RMS(Cart)= 0.00585869 RMS(Int)= 0.00003308 Iteration 2 RMS(Cart)= 0.00003452 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83645 0.00001 0.00001 -0.00001 0.00000 2.83645 R2 2.06474 -0.00002 -0.00001 -0.00001 -0.00002 2.06473 R3 2.06854 -0.00001 0.00005 0.00007 0.00012 2.06866 R4 2.06926 0.00001 -0.00007 -0.00004 -0.00012 2.06914 R5 2.49160 0.00048 0.00109 0.00005 0.00115 2.49275 R6 2.46907 -0.00015 -0.00032 0.00006 -0.00026 2.46881 R7 1.83849 0.00008 -0.00006 0.00006 0.00000 1.83849 R8 2.79638 -0.00003 -0.00006 0.00001 -0.00005 2.79633 R9 2.78531 -0.00010 0.00008 -0.00011 -0.00003 2.78529 R10 2.05299 -0.00001 -0.00001 0.00000 -0.00001 2.05298 R11 2.06623 0.00001 0.00002 0.00001 0.00002 2.06625 R12 2.06519 0.00001 0.00001 0.00000 0.00001 2.06520 R13 2.05420 0.00004 0.00001 0.00005 0.00007 2.05427 R14 2.06625 0.00001 0.00007 0.00004 0.00011 2.06636 R15 2.06608 0.00000 -0.00009 -0.00004 -0.00013 2.06595 A1 1.92951 -0.00001 -0.00014 0.00017 0.00003 1.92953 A2 1.93627 0.00000 -0.00069 -0.00004 -0.00072 1.93554 A3 1.93449 0.00001 0.00085 -0.00015 0.00070 1.93519 A4 1.88622 -0.00004 0.00030 -0.00028 0.00002 1.88624 A5 1.88415 0.00004 -0.00036 0.00033 -0.00003 1.88412 A6 1.89152 0.00000 0.00003 -0.00003 0.00000 1.89152 A7 2.09335 -0.00012 -0.00013 -0.00014 -0.00027 2.09308 A8 2.16026 -0.00003 0.00016 -0.00006 0.00010 2.16036 A9 2.02958 0.00015 -0.00003 0.00020 0.00017 2.02975 A10 1.95829 -0.00017 -0.00058 -0.00010 -0.00068 1.95761 A11 2.13462 0.00003 0.00000 0.00009 0.00009 2.13471 A12 2.14953 0.00001 0.00020 -0.00015 0.00005 2.14958 A13 1.99902 -0.00004 -0.00019 0.00006 -0.00013 1.99889 A14 1.93106 0.00000 0.00007 -0.00001 0.00006 1.93112 A15 1.89481 0.00003 -0.00013 0.00027 0.00013 1.89494 A16 1.88974 0.00002 0.00030 -0.00028 0.00002 1.88976 A17 1.91940 -0.00001 -0.00001 0.00004 0.00003 1.91943 A18 1.91926 -0.00002 -0.00009 -0.00005 -0.00013 1.91913 A19 1.90905 -0.00002 -0.00013 0.00003 -0.00010 1.90895 A20 1.94777 -0.00002 -0.00001 -0.00007 -0.00008 1.94769 A21 1.89825 0.00002 -0.00003 0.00041 0.00038 1.89863 A22 1.89548 -0.00001 -0.00034 -0.00024 -0.00058 1.89490 A23 1.90969 0.00002 0.00028 0.00015 0.00043 1.91012 A24 1.90766 0.00000 0.00004 -0.00023 -0.00019 1.90747 A25 1.90451 0.00000 0.00006 -0.00002 0.00004 1.90455 D1 0.02042 0.00006 -0.00544 0.00139 -0.00405 0.01637 D2 -3.12146 0.00003 -0.00429 0.00058 -0.00371 -3.12518 D3 2.11275 0.00001 -0.00560 0.00112 -0.00448 2.10827 D4 -1.02914 -0.00002 -0.00446 0.00032 -0.00414 -1.03328 D5 -2.06815 0.00001 -0.00545 0.00096 -0.00449 -2.07264 D6 1.07315 -0.00001 -0.00431 0.00015 -0.00415 1.06899 D7 -0.00942 0.00000 0.00282 -0.00070 0.00213 -0.00729 D8 3.13244 0.00002 0.00176 0.00005 0.00181 3.13426 D9 3.13800 0.00002 -0.00066 0.00038 -0.00028 3.13772 D10 -0.01100 0.00002 0.00177 0.00093 0.00270 -0.00830 D11 -0.00387 0.00000 0.00044 -0.00040 0.00005 -0.00382 D12 3.13031 0.00000 0.00287 0.00015 0.00302 3.13334 D13 -0.08079 -0.00002 -0.00087 -0.00124 -0.00211 -0.08290 D14 2.02703 -0.00001 -0.00092 -0.00104 -0.00196 2.02507 D15 -2.18521 0.00000 -0.00099 -0.00101 -0.00200 -2.18721 D16 3.06762 -0.00002 -0.00311 -0.00175 -0.00485 3.06277 D17 -1.10775 -0.00001 -0.00316 -0.00154 -0.00470 -1.11245 D18 0.96320 0.00000 -0.00323 -0.00151 -0.00474 0.95846 D19 -0.02753 -0.00004 -0.01026 -0.00548 -0.01574 -0.04326 D20 2.08089 -0.00002 -0.00993 -0.00507 -0.01500 2.06590 D21 -2.13159 -0.00001 -0.01007 -0.00499 -0.01506 -2.14665 D22 3.10719 -0.00004 -0.00800 -0.00497 -0.01297 3.09421 D23 -1.06758 -0.00002 -0.00767 -0.00456 -0.01223 -1.07981 D24 1.00312 -0.00001 -0.00781 -0.00448 -0.01229 0.99082 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.023950 0.001800 NO RMS Displacement 0.005859 0.001200 NO Predicted change in Energy=-1.057296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018458 -0.162206 -0.029436 2 6 0 -0.093184 -0.183485 1.469538 3 8 0 1.009445 -0.314845 2.181572 4 1 0 1.800779 -0.394833 1.621301 5 7 0 -1.207778 -0.077922 2.142826 6 6 0 -1.244246 -0.107751 3.621830 7 1 0 -0.255850 -0.308918 4.025377 8 1 0 -1.604405 0.860188 3.980902 9 1 0 -1.940254 -0.891246 3.931746 10 6 0 -2.524769 0.085136 1.501456 11 1 0 -2.437880 0.148357 0.419709 12 1 0 -3.153777 -0.769056 1.766763 13 1 0 -2.985796 1.000938 1.880879 14 1 0 1.014750 -0.282605 -0.363758 15 1 0 -0.612037 -0.974157 -0.461566 16 1 0 -0.392786 0.787545 -0.425358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500987 0.000000 3 O 2.443039 1.319105 0.000000 4 H 2.467524 1.911751 0.972887 0.000000 5 N 2.477965 1.306438 2.230182 3.069827 0.000000 6 C 3.851917 2.441934 2.682602 3.654683 1.479754 7 H 4.064405 2.564080 2.236208 3.164915 2.122151 8 H 4.432079 3.111268 3.383859 4.328749 2.101400 9 H 4.462709 3.158333 3.477941 4.424919 2.097201 10 C 2.947271 2.446587 3.621217 4.353746 1.473910 11 H 2.480278 2.590340 3.899072 4.439043 2.129198 12 H 3.663990 3.130250 4.208419 4.970797 2.099047 13 H 3.715817 3.152660 4.217067 4.992680 2.096163 14 H 1.092606 2.144369 2.545540 2.137966 3.356262 15 H 1.094685 2.150240 3.170185 3.239696 2.817979 16 H 1.094944 2.150184 3.158734 3.224680 2.829986 6 7 8 9 10 6 C 0.000000 7 H 1.086390 0.000000 8 H 1.093413 1.785325 0.000000 9 H 1.092859 1.784682 1.784021 0.000000 10 C 2.484539 3.416643 2.755980 2.683522 0.000000 11 H 3.426942 4.239245 3.726054 3.696324 1.087071 12 H 2.743156 3.702842 3.155534 2.484898 1.093473 13 H 2.700574 3.710417 2.517568 2.979862 1.093252 14 H 4.584600 4.569423 5.200194 5.249177 4.017768 15 H 4.221904 4.549953 4.907661 4.590450 2.938385 16 H 4.231581 4.585851 4.570386 4.919081 2.958268 11 12 13 14 15 11 H 0.000000 12 H 1.780087 0.000000 13 H 1.778236 1.781605 0.000000 14 H 3.566539 4.706631 4.763428 0.000000 15 H 2.317409 3.386437 3.875923 1.770380 0.000000 16 H 2.303283 3.853761 3.476776 1.769229 1.775662 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699161 0.961409 0.003257 2 6 0 -0.678242 -0.138897 0.000044 3 8 0 -1.068726 -1.398872 -0.004672 4 1 0 -2.037975 -1.482741 0.000959 5 7 0 0.611836 0.067206 0.001680 6 6 0 1.590155 -1.043002 0.003240 7 1 0 1.083168 -2.000181 0.087001 8 1 0 2.162847 -1.003826 -0.927373 9 1 0 2.265725 -0.903276 0.850839 10 6 0 1.213333 1.412786 -0.003340 11 1 0 0.454781 2.189921 -0.052174 12 1 0 1.804231 1.537718 0.908205 13 1 0 1.872363 1.496306 -0.871616 14 1 0 -2.709943 0.546808 0.017865 15 1 0 -1.581535 1.600664 0.884083 16 1 0 -1.603216 1.585364 -0.891381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7196353 3.3363507 2.0298776 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.8842120324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 0.000209 0.000143 Ang= 0.03 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189288392 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023407 0.000019159 0.000002510 2 6 -0.000034631 -0.000042187 0.000089548 3 8 -0.000078295 0.000072289 0.000070250 4 1 0.000030256 -0.000002961 -0.000099268 5 7 0.000027529 -0.000014638 -0.000086411 6 6 -0.000003972 0.000033064 -0.000026978 7 1 0.000000813 -0.000019062 -0.000006050 8 1 0.000009579 0.000002150 0.000005876 9 1 -0.000000320 0.000000358 0.000013858 10 6 0.000061639 -0.000060114 0.000066307 11 1 0.000011034 0.000044926 -0.000022382 12 1 -0.000003765 -0.000002714 -0.000005710 13 1 -0.000014632 -0.000000851 0.000002030 14 1 -0.000024524 -0.000074728 -0.000000050 15 1 0.000020964 0.000020929 -0.000028963 16 1 -0.000025084 0.000024379 0.000025433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099268 RMS 0.000039392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111562 RMS 0.000031497 Search for a local minimum. Step number 17 out of a maximum of 74 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 9 10 11 12 13 14 15 16 17 DE= -1.93D-06 DEPred=-1.06D-06 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 2.9952D+00 1.1151D-01 Trust test= 1.83D+00 RLast= 3.72D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00062 0.00413 0.00929 0.01154 0.01270 Eigenvalues --- 0.02030 0.03500 0.07030 0.07121 0.07450 Eigenvalues --- 0.07587 0.07840 0.07865 0.15643 0.15905 Eigenvalues --- 0.15983 0.15991 0.16126 0.16154 0.16193 Eigenvalues --- 0.16448 0.17798 0.18937 0.22922 0.25138 Eigenvalues --- 0.27570 0.31320 0.33725 0.33748 0.33830 Eigenvalues --- 0.33848 0.34028 0.34140 0.34632 0.34875 Eigenvalues --- 0.35567 0.37077 0.38091 0.39812 0.47479 Eigenvalues --- 0.58353 0.73246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.85213097D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51663 -0.26916 -0.39511 0.05341 0.09422 Iteration 1 RMS(Cart)= 0.00608368 RMS(Int)= 0.00003705 Iteration 2 RMS(Cart)= 0.00003861 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83645 0.00000 0.00002 -0.00003 -0.00001 2.83645 R2 2.06473 -0.00001 -0.00001 -0.00002 -0.00003 2.06470 R3 2.06866 -0.00002 0.00006 0.00000 0.00005 2.06871 R4 2.06914 0.00002 -0.00008 0.00003 -0.00005 2.06910 R5 2.49275 -0.00006 0.00092 -0.00004 0.00088 2.49362 R6 2.46881 -0.00010 -0.00025 -0.00010 -0.00035 2.46846 R7 1.83849 0.00008 0.00005 0.00004 0.00009 1.83858 R8 2.79633 -0.00002 -0.00007 0.00000 -0.00007 2.79626 R9 2.78529 -0.00007 -0.00001 -0.00007 -0.00008 2.78520 R10 2.05298 0.00000 0.00001 0.00001 0.00001 2.05299 R11 2.06625 0.00000 0.00002 -0.00001 0.00001 2.06626 R12 2.06520 0.00000 0.00001 0.00001 0.00002 2.06522 R13 2.05427 0.00003 0.00004 0.00003 0.00007 2.05434 R14 2.06636 0.00000 0.00007 0.00004 0.00011 2.06647 R15 2.06595 0.00001 -0.00008 -0.00003 -0.00011 2.06584 A1 1.92953 0.00000 0.00000 0.00002 0.00002 1.92955 A2 1.93554 0.00005 -0.00045 0.00010 -0.00034 1.93520 A3 1.93519 -0.00005 0.00048 -0.00013 0.00035 1.93554 A4 1.88624 -0.00005 -0.00007 -0.00011 -0.00017 1.88606 A5 1.88412 0.00005 0.00002 0.00015 0.00016 1.88429 A6 1.89152 0.00000 0.00002 -0.00004 -0.00002 1.89151 A7 2.09308 -0.00004 -0.00025 0.00009 -0.00016 2.09292 A8 2.16036 -0.00002 0.00017 -0.00004 0.00013 2.16049 A9 2.02975 0.00005 0.00008 -0.00005 0.00003 2.02978 A10 1.95761 -0.00011 -0.00069 -0.00009 -0.00078 1.95683 A11 2.13471 0.00000 -0.00003 -0.00001 -0.00004 2.13467 A12 2.14958 -0.00001 0.00016 -0.00011 0.00005 2.14963 A13 1.99889 0.00001 -0.00013 0.00012 -0.00001 1.99888 A14 1.93112 -0.00001 0.00004 -0.00006 -0.00002 1.93110 A15 1.89494 0.00001 0.00005 0.00001 0.00005 1.89500 A16 1.88976 0.00002 0.00009 0.00002 0.00012 1.88988 A17 1.91943 0.00000 0.00002 0.00002 0.00005 1.91948 A18 1.91913 -0.00001 -0.00012 -0.00002 -0.00014 1.91899 A19 1.90895 -0.00001 -0.00009 0.00003 -0.00005 1.90890 A20 1.94769 -0.00002 -0.00002 -0.00004 -0.00006 1.94763 A21 1.89863 0.00002 0.00019 0.00021 0.00040 1.89903 A22 1.89490 0.00001 -0.00034 -0.00015 -0.00049 1.89441 A23 1.91012 0.00001 0.00029 0.00019 0.00048 1.91060 A24 1.90747 -0.00002 -0.00014 -0.00020 -0.00034 1.90713 A25 1.90455 -0.00001 0.00001 -0.00001 0.00000 1.90455 D1 0.01637 0.00005 -0.00230 0.00258 0.00028 0.01665 D2 -3.12518 0.00003 -0.00207 0.00229 0.00021 -3.12496 D3 2.10827 0.00002 -0.00268 0.00252 -0.00016 2.10811 D4 -1.03328 0.00000 -0.00245 0.00223 -0.00022 -1.03350 D5 -2.07264 0.00002 -0.00263 0.00246 -0.00017 -2.07281 D6 1.06899 0.00000 -0.00240 0.00217 -0.00023 1.06876 D7 -0.00729 -0.00001 0.00164 -0.00020 0.00144 -0.00586 D8 3.13426 0.00001 0.00143 0.00007 0.00150 3.13575 D9 3.13772 0.00000 -0.00027 -0.00048 -0.00075 3.13697 D10 -0.00830 0.00000 0.00162 0.00020 0.00183 -0.00647 D11 -0.00382 -0.00002 -0.00005 -0.00076 -0.00081 -0.00464 D12 3.13334 -0.00002 0.00185 -0.00008 0.00177 3.13510 D13 -0.08290 -0.00001 -0.00132 -0.00165 -0.00296 -0.08586 D14 2.02507 -0.00001 -0.00124 -0.00165 -0.00289 2.02218 D15 -2.18721 -0.00001 -0.00126 -0.00160 -0.00285 -2.19006 D16 3.06277 -0.00001 -0.00307 -0.00227 -0.00534 3.05743 D17 -1.11245 -0.00001 -0.00298 -0.00228 -0.00526 -1.11771 D18 0.95846 0.00000 -0.00301 -0.00222 -0.00523 0.95324 D19 -0.04326 -0.00003 -0.00997 -0.00619 -0.01615 -0.05941 D20 2.06590 -0.00001 -0.00949 -0.00583 -0.01532 2.05058 D21 -2.14665 -0.00001 -0.00955 -0.00582 -0.01537 -2.16202 D22 3.09421 -0.00003 -0.00820 -0.00555 -0.01376 3.08046 D23 -1.07981 -0.00002 -0.00772 -0.00520 -0.01292 -1.09273 D24 0.99082 -0.00001 -0.00779 -0.00518 -0.01297 0.97785 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.024777 0.001800 NO RMS Displacement 0.006084 0.001200 NO Predicted change in Energy=-9.545405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018589 -0.163634 -0.029401 2 6 0 -0.093364 -0.183404 1.469587 3 8 0 1.009661 -0.314847 2.181852 4 1 0 1.800618 -0.394545 1.620926 5 7 0 -1.207657 -0.076417 2.142792 6 6 0 -1.244041 -0.105746 3.621772 7 1 0 -0.256401 -0.310833 4.025211 8 1 0 -1.600287 0.863691 3.980718 9 1 0 -1.943081 -0.886389 3.932097 10 6 0 -2.524842 0.084723 1.501434 11 1 0 -2.436804 0.161469 0.420617 12 1 0 -3.148656 -0.776570 1.756065 13 1 0 -2.992256 0.993038 1.890740 14 1 0 1.014494 -0.285312 -0.363598 15 1 0 -0.612674 -0.975846 -0.460414 16 1 0 -0.392367 0.785764 -0.426615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500982 0.000000 3 O 2.443318 1.319569 0.000000 4 H 2.467066 1.911715 0.972935 0.000000 5 N 2.477884 1.306254 2.230443 3.069734 0.000000 6 C 3.851772 2.441718 2.682585 3.654687 1.479718 7 H 4.064246 2.563987 2.236269 3.165268 2.122108 8 H 4.431503 3.110145 3.381818 4.326422 2.101412 9 H 4.463128 3.159049 3.479756 4.427043 2.097264 10 C 2.947277 2.446424 3.621510 4.353571 1.473866 11 H 2.481122 2.590557 3.899608 4.439103 2.129149 12 H 3.655256 3.125495 4.205482 4.965835 2.099344 13 H 3.723913 3.156732 4.220266 4.996982 2.095724 14 H 1.092591 2.144366 2.545626 2.137348 3.356126 15 H 1.094713 2.150012 3.170247 3.239424 2.817740 16 H 1.094918 2.150413 3.159292 3.224087 2.830178 6 7 8 9 10 6 C 0.000000 7 H 1.086397 0.000000 8 H 1.093417 1.785362 0.000000 9 H 1.092869 1.784608 1.783999 0.000000 10 C 2.484464 3.416393 2.758340 2.681348 0.000000 11 H 3.426584 4.239142 3.723868 3.697602 1.087109 12 H 2.749259 3.705546 3.168120 2.490097 1.093530 13 H 2.694448 3.706879 2.514421 2.966505 1.093193 14 H 4.584364 4.569187 5.199073 5.249908 4.017732 15 H 4.221367 4.548627 4.907436 4.590440 2.937693 16 H 4.231971 4.586913 4.570528 4.919267 2.959102 11 12 13 14 15 11 H 0.000000 12 H 1.780469 0.000000 13 H 1.778004 1.781604 0.000000 14 H 3.567360 4.697459 4.771820 0.000000 15 H 2.323176 3.373973 3.881603 1.770279 0.000000 16 H 2.299406 3.847351 3.488914 1.769303 1.775654 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698986 0.961676 0.003126 2 6 0 -0.678109 -0.138664 -0.000150 3 8 0 -1.068974 -1.399010 -0.004208 4 1 0 -2.038357 -1.481935 0.000618 5 7 0 0.611820 0.067203 0.000735 6 6 0 1.589896 -1.043169 0.003199 7 1 0 1.082916 -1.999972 0.091277 8 1 0 2.160241 -1.007018 -0.928982 9 1 0 2.267712 -0.901105 0.848624 10 6 0 1.213582 1.412622 -0.002906 11 1 0 0.455871 2.189573 -0.066361 12 1 0 1.792582 1.542324 0.915649 13 1 0 1.883898 1.491297 -0.862881 14 1 0 -2.709764 0.547140 0.018649 15 1 0 -1.580732 1.600970 0.883874 16 1 0 -1.603623 1.585596 -0.891567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7192493 3.3364495 2.0298419 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.8795526677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000163 0.000077 Ang= 0.03 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189289876 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003324 -0.000076484 0.000014175 2 6 0.000407449 -0.000014520 0.000202883 3 8 -0.000382759 0.000127856 -0.000207215 4 1 0.000025019 -0.000017434 -0.000036102 5 7 -0.000065043 -0.000056580 0.000014765 6 6 0.000002935 0.000029245 0.000025499 7 1 0.000001884 -0.000015376 -0.000005348 8 1 0.000017944 0.000003039 0.000005621 9 1 -0.000004182 0.000003942 -0.000012407 10 6 0.000039765 -0.000052041 0.000023009 11 1 0.000006796 0.000038433 -0.000009479 12 1 -0.000013606 0.000003129 -0.000010023 13 1 -0.000009444 -0.000003025 -0.000000314 14 1 -0.000015152 -0.000056474 -0.000005131 15 1 0.000011295 0.000041595 -0.000035229 16 1 -0.000019576 0.000044697 0.000035297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407449 RMS 0.000096658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438414 RMS 0.000060196 Search for a local minimum. Step number 18 out of a maximum of 74 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 9 10 11 12 13 14 15 16 17 18 DE= -1.48D-06 DEPred=-9.55D-07 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 2.9952D+00 1.1144D-01 Trust test= 1.55D+00 RLast= 3.71D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00040 0.00238 0.00930 0.01157 0.01270 Eigenvalues --- 0.02036 0.03447 0.06960 0.07102 0.07424 Eigenvalues --- 0.07581 0.07835 0.07865 0.15554 0.15837 Eigenvalues --- 0.15972 0.16013 0.16134 0.16147 0.16211 Eigenvalues --- 0.16498 0.17208 0.19388 0.23283 0.25099 Eigenvalues --- 0.27654 0.32039 0.33720 0.33751 0.33837 Eigenvalues --- 0.33849 0.33998 0.34149 0.34593 0.34896 Eigenvalues --- 0.35571 0.37106 0.37713 0.39826 0.48367 Eigenvalues --- 0.56461 1.09704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.32149282D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.73472 -0.21061 -0.67748 0.03840 0.11498 Iteration 1 RMS(Cart)= 0.01014338 RMS(Int)= 0.00009813 Iteration 2 RMS(Cart)= 0.00010241 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83645 -0.00002 0.00001 0.00000 0.00001 2.83646 R2 2.06470 0.00000 -0.00003 -0.00001 -0.00004 2.06466 R3 2.06871 -0.00002 0.00006 -0.00006 0.00000 2.06870 R4 2.06910 0.00003 -0.00006 0.00007 0.00002 2.06911 R5 2.49362 -0.00044 0.00115 0.00005 0.00120 2.49482 R6 2.46846 0.00003 -0.00039 -0.00002 -0.00041 2.46806 R7 1.83858 0.00004 0.00010 0.00007 0.00017 1.83875 R8 2.79626 0.00001 -0.00008 0.00001 -0.00007 2.79619 R9 2.78520 -0.00002 -0.00013 0.00000 -0.00013 2.78507 R10 2.05299 0.00000 0.00000 0.00001 0.00002 2.05301 R11 2.06626 0.00000 0.00002 0.00000 0.00002 2.06628 R12 2.06522 0.00000 0.00002 -0.00001 0.00002 2.06524 R13 2.05434 0.00001 0.00010 0.00003 0.00013 2.05447 R14 2.06647 0.00000 0.00011 0.00006 0.00017 2.06664 R15 2.06584 0.00000 -0.00011 -0.00006 -0.00018 2.06566 A1 1.92955 0.00001 0.00003 0.00000 0.00002 1.92957 A2 1.93520 0.00008 -0.00042 0.00022 -0.00020 1.93500 A3 1.93554 -0.00008 0.00043 -0.00019 0.00024 1.93579 A4 1.88606 -0.00004 -0.00029 -0.00003 -0.00032 1.88574 A5 1.88429 0.00004 0.00027 0.00005 0.00031 1.88460 A6 1.89151 0.00000 -0.00001 -0.00005 -0.00006 1.89145 A7 2.09292 0.00001 -0.00032 0.00008 -0.00024 2.09268 A8 2.16049 -0.00004 0.00014 -0.00005 0.00009 2.16057 A9 2.02978 0.00003 0.00018 -0.00003 0.00015 2.02993 A10 1.95683 -0.00002 -0.00101 -0.00012 -0.00114 1.95569 A11 2.13467 0.00002 0.00000 -0.00001 -0.00001 2.13466 A12 2.14963 -0.00005 0.00008 -0.00008 -0.00001 2.14962 A13 1.99888 0.00003 -0.00007 0.00010 0.00002 1.99890 A14 1.93110 -0.00001 -0.00001 0.00001 0.00001 1.93111 A15 1.89500 0.00001 0.00016 0.00004 0.00020 1.89520 A16 1.88988 -0.00002 0.00009 -0.00006 0.00003 1.88991 A17 1.91948 0.00000 0.00005 0.00001 0.00005 1.91953 A18 1.91899 0.00001 -0.00019 -0.00002 -0.00021 1.91878 A19 1.90890 0.00001 -0.00009 0.00001 -0.00008 1.90882 A20 1.94763 -0.00001 -0.00009 -0.00002 -0.00011 1.94752 A21 1.89903 0.00003 0.00047 0.00032 0.00079 1.89982 A22 1.89441 0.00001 -0.00057 -0.00028 -0.00085 1.89356 A23 1.91060 0.00000 0.00054 0.00031 0.00085 1.91145 A24 1.90713 -0.00002 -0.00036 -0.00029 -0.00065 1.90648 A25 1.90455 -0.00001 0.00001 -0.00005 -0.00004 1.90451 D1 0.01665 0.00003 0.00093 0.00440 0.00533 0.02197 D2 -3.12496 0.00002 0.00062 0.00419 0.00481 -3.12015 D3 2.10811 0.00003 0.00030 0.00451 0.00481 2.11292 D4 -1.03350 0.00003 0.00000 0.00430 0.00429 -1.02921 D5 -2.07281 0.00002 0.00030 0.00447 0.00476 -2.06805 D6 1.06876 0.00002 -0.00001 0.00425 0.00425 1.07301 D7 -0.00586 -0.00002 0.00144 -0.00033 0.00111 -0.00474 D8 3.13575 -0.00001 0.00172 -0.00013 0.00159 3.13735 D9 3.13697 -0.00001 -0.00036 -0.00100 -0.00136 3.13562 D10 -0.00647 -0.00002 0.00224 -0.00012 0.00212 -0.00435 D11 -0.00464 -0.00002 -0.00065 -0.00120 -0.00185 -0.00649 D12 3.13510 -0.00003 0.00195 -0.00033 0.00162 3.13673 D13 -0.08586 -0.00002 -0.00304 -0.00293 -0.00597 -0.09183 D14 2.02218 -0.00002 -0.00289 -0.00288 -0.00577 2.01641 D15 -2.19006 -0.00001 -0.00286 -0.00288 -0.00574 -2.19580 D16 3.05743 -0.00001 -0.00544 -0.00373 -0.00917 3.04826 D17 -1.11771 -0.00001 -0.00528 -0.00369 -0.00897 -1.12668 D18 0.95324 -0.00001 -0.00526 -0.00368 -0.00894 0.94430 D19 -0.05941 -0.00003 -0.01657 -0.00924 -0.02582 -0.08523 D20 2.05058 -0.00001 -0.01565 -0.00865 -0.02430 2.02628 D21 -2.16202 0.00000 -0.01569 -0.00869 -0.02438 -2.18640 D22 3.08046 -0.00003 -0.01415 -0.00843 -0.02259 3.05787 D23 -1.09273 -0.00001 -0.01323 -0.00784 -0.02107 -1.11380 D24 0.97785 -0.00001 -0.01328 -0.00788 -0.02115 0.95670 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.039114 0.001800 NO RMS Displacement 0.010144 0.001200 NO Predicted change in Energy=-1.472607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018875 -0.166062 -0.029324 2 6 0 -0.093518 -0.183000 1.469712 3 8 0 1.010288 -0.312986 2.182208 4 1 0 1.800627 -0.392528 1.620234 5 7 0 -1.207471 -0.074388 2.142803 6 6 0 -1.243770 -0.102635 3.621768 7 1 0 -0.257508 -0.314419 4.025143 8 1 0 -1.593318 0.869350 3.980440 9 1 0 -1.948028 -0.878343 3.932699 10 6 0 -2.524931 0.083409 1.501341 11 1 0 -2.435170 0.182167 0.422386 12 1 0 -3.140194 -0.789075 1.738467 13 1 0 -3.002720 0.979235 1.906411 14 1 0 1.013488 -0.293605 -0.363490 15 1 0 -0.616842 -0.976285 -0.458703 16 1 0 -0.388303 0.784305 -0.428313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500989 0.000000 3 O 2.443693 1.320203 0.000000 4 H 2.466357 1.911634 0.973025 0.000000 5 N 2.477761 1.306039 2.230905 3.069682 0.000000 6 C 3.851605 2.441492 2.682789 3.654932 1.479679 7 H 4.064192 2.564057 2.236899 3.166324 2.122086 8 H 4.430480 3.108149 3.377916 4.322241 2.101530 9 H 4.463922 3.160540 3.483602 4.431244 2.097259 10 C 2.947115 2.446169 3.621944 4.353286 1.473796 11 H 2.482697 2.591056 3.900427 4.439267 2.129061 12 H 3.640860 3.117978 4.201198 4.958118 2.099924 13 H 3.736591 3.163061 4.224942 5.003576 2.094975 14 H 1.092569 2.144371 2.545774 2.136477 3.355923 15 H 1.094711 2.149873 3.172054 3.241435 2.816043 16 H 1.094927 2.150599 3.158310 3.220697 2.831788 6 7 8 9 10 6 C 0.000000 7 H 1.086406 0.000000 8 H 1.093428 1.785412 0.000000 9 H 1.092877 1.784493 1.783965 0.000000 10 C 2.484390 3.415999 2.762524 2.677552 0.000000 11 H 3.425871 4.238947 3.720307 3.699228 1.087178 12 H 2.759428 3.709995 3.188988 2.498776 1.093621 13 H 2.684547 3.701183 2.509997 2.944284 1.093100 14 H 4.584099 4.569022 5.197848 5.250689 4.017480 15 H 4.219780 4.546654 4.905697 4.589778 2.933519 16 H 4.233395 4.588852 4.571257 4.920931 2.963106 11 12 13 14 15 11 H 0.000000 12 H 1.781134 0.000000 13 H 1.777572 1.781579 0.000000 14 H 3.568921 4.681536 4.785656 0.000000 15 H 2.329087 3.351106 3.887190 1.770054 0.000000 16 H 2.296938 3.839708 3.510571 1.769494 1.775621 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698682 0.962046 0.003250 2 6 0 -0.677923 -0.138412 -0.000284 3 8 0 -1.069416 -1.399227 -0.004035 4 1 0 -2.039014 -1.480715 0.000178 5 7 0 0.611834 0.067171 -0.000485 6 6 0 1.589656 -1.043370 0.003453 7 1 0 1.082931 -1.999542 0.099590 8 1 0 2.155568 -1.012769 -0.931636 9 1 0 2.271623 -0.896754 0.844765 10 6 0 1.213812 1.412419 -0.002609 11 1 0 0.457764 2.188762 -0.090005 12 1 0 1.773617 1.550523 0.926666 13 1 0 1.901925 1.483011 -0.849004 14 1 0 -2.709411 0.547709 0.024664 15 1 0 -1.576754 1.604190 0.881417 16 1 0 -1.606934 1.583100 -0.893822 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7186487 3.3365143 2.0297574 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.8706142489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000428 0.000199 0.000099 Ang= 0.06 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189292028 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047988 -0.000216105 0.000035964 2 6 0.000975904 0.000035447 0.000354040 3 8 -0.000805218 0.000195099 -0.000586837 4 1 0.000004435 -0.000033433 0.000068018 5 7 -0.000135239 -0.000116770 0.000151938 6 6 0.000012795 0.000019226 0.000091273 7 1 0.000012108 -0.000012322 -0.000008730 8 1 0.000033341 0.000005449 0.000001357 9 1 -0.000010706 0.000009462 -0.000046367 10 6 -0.000004020 -0.000034535 -0.000051902 11 1 0.000001263 0.000026959 0.000010358 12 1 -0.000022312 0.000010038 -0.000015923 13 1 -0.000001633 -0.000006963 -0.000001242 14 1 0.000000440 -0.000022937 -0.000012345 15 1 -0.000003778 0.000068438 -0.000037543 16 1 -0.000009391 0.000072947 0.000047940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975904 RMS 0.000216687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000962321 RMS 0.000128640 Search for a local minimum. Step number 19 out of a maximum of 74 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 9 10 11 12 13 14 15 16 17 18 19 DE= -2.15D-06 DEPred=-1.47D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 2.9952D+00 1.8383D-01 Trust test= 1.46D+00 RLast= 6.13D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00025 0.00157 0.00933 0.01147 0.01270 Eigenvalues --- 0.02057 0.03444 0.06988 0.07101 0.07411 Eigenvalues --- 0.07579 0.07831 0.07864 0.15492 0.15837 Eigenvalues --- 0.15976 0.16052 0.16118 0.16143 0.16206 Eigenvalues --- 0.16530 0.17045 0.19843 0.23545 0.25082 Eigenvalues --- 0.28272 0.32218 0.33724 0.33753 0.33843 Eigenvalues --- 0.33850 0.33979 0.34148 0.34612 0.34919 Eigenvalues --- 0.35542 0.37120 0.38012 0.39722 0.48349 Eigenvalues --- 0.54677 1.54088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.77559729D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.32305 4.41657 -2.51256 -1.36535 0.78439 Iteration 1 RMS(Cart)= 0.01056919 RMS(Int)= 0.00010251 Iteration 2 RMS(Cart)= 0.00010707 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83646 -0.00004 -0.00007 0.00016 0.00008 2.83654 R2 2.06466 0.00001 -0.00006 0.00000 -0.00006 2.06460 R3 2.06870 -0.00003 0.00010 -0.00013 -0.00003 2.06868 R4 2.06911 0.00005 -0.00010 0.00014 0.00004 2.06915 R5 2.49482 -0.00096 0.00128 0.00014 0.00141 2.49624 R6 2.46806 0.00016 -0.00065 0.00018 -0.00047 2.46758 R7 1.83875 -0.00004 0.00005 0.00027 0.00032 1.83907 R8 2.79619 0.00003 -0.00010 0.00001 -0.00009 2.79610 R9 2.78507 0.00005 -0.00029 0.00005 -0.00024 2.78483 R10 2.05301 0.00001 -0.00002 0.00003 0.00002 2.05303 R11 2.06628 0.00000 0.00001 0.00002 0.00002 2.06630 R12 2.06524 -0.00001 0.00005 -0.00002 0.00003 2.06526 R13 2.05447 -0.00001 0.00014 0.00002 0.00017 2.05464 R14 2.06664 0.00000 0.00007 0.00011 0.00017 2.06682 R15 2.06566 -0.00001 -0.00006 -0.00010 -0.00016 2.06550 A1 1.92957 0.00002 0.00006 -0.00006 0.00000 1.92957 A2 1.93500 0.00010 -0.00048 0.00046 -0.00002 1.93498 A3 1.93579 -0.00013 0.00041 -0.00025 0.00015 1.93594 A4 1.88574 -0.00002 -0.00059 -0.00003 -0.00063 1.88512 A5 1.88460 0.00003 0.00058 -0.00001 0.00057 1.88517 A6 1.89145 0.00000 0.00003 -0.00011 -0.00008 1.89137 A7 2.09268 0.00009 -0.00047 0.00008 -0.00039 2.09229 A8 2.16057 -0.00005 0.00016 -0.00004 0.00012 2.16069 A9 2.02993 -0.00004 0.00031 -0.00004 0.00027 2.03020 A10 1.95569 0.00012 -0.00113 -0.00052 -0.00165 1.95404 A11 2.13466 0.00001 0.00006 -0.00008 -0.00003 2.13463 A12 2.14962 -0.00010 0.00004 0.00002 0.00005 2.14967 A13 1.99890 0.00008 -0.00009 0.00006 -0.00003 1.99887 A14 1.93111 -0.00001 -0.00006 0.00009 0.00003 1.93114 A15 1.89520 0.00001 0.00010 0.00012 0.00022 1.89541 A16 1.88991 -0.00007 0.00026 -0.00014 0.00011 1.89003 A17 1.91953 0.00000 0.00006 0.00000 0.00006 1.91959 A18 1.91878 0.00003 -0.00025 -0.00004 -0.00030 1.91849 A19 1.90882 0.00003 -0.00010 -0.00002 -0.00012 1.90870 A20 1.94752 -0.00001 -0.00015 0.00005 -0.00011 1.94741 A21 1.89982 0.00005 0.00029 0.00054 0.00083 1.90066 A22 1.89356 0.00000 -0.00038 -0.00044 -0.00082 1.89274 A23 1.91145 -0.00001 0.00044 0.00048 0.00092 1.91237 A24 1.90648 -0.00001 -0.00027 -0.00051 -0.00078 1.90570 A25 1.90451 -0.00002 0.00007 -0.00013 -0.00006 1.90445 D1 0.02197 0.00000 0.00082 0.00759 0.00840 0.03038 D2 -3.12015 0.00001 0.00026 0.00719 0.00745 -3.11270 D3 2.11292 0.00005 -0.00020 0.00781 0.00761 2.12053 D4 -1.02921 0.00005 -0.00076 0.00741 0.00665 -1.02255 D5 -2.06805 0.00003 -0.00021 0.00781 0.00760 -2.06046 D6 1.07301 0.00004 -0.00077 0.00741 0.00664 1.07965 D7 -0.00474 -0.00002 0.00161 -0.00088 0.00073 -0.00401 D8 3.13735 -0.00003 0.00212 -0.00051 0.00161 3.13896 D9 3.13562 -0.00003 0.00036 -0.00163 -0.00127 3.13434 D10 -0.00435 -0.00004 0.00245 -0.00037 0.00208 -0.00227 D11 -0.00649 -0.00002 -0.00018 -0.00202 -0.00219 -0.00869 D12 3.13673 -0.00003 0.00191 -0.00075 0.00116 3.13788 D13 -0.09183 -0.00003 -0.00148 -0.00467 -0.00615 -0.09798 D14 2.01641 -0.00002 -0.00138 -0.00453 -0.00591 2.01050 D15 -2.19580 -0.00002 -0.00130 -0.00457 -0.00587 -2.20167 D16 3.04826 -0.00002 -0.00340 -0.00583 -0.00923 3.03903 D17 -1.12668 -0.00001 -0.00330 -0.00570 -0.00900 -1.13568 D18 0.94430 -0.00001 -0.00322 -0.00574 -0.00896 0.93534 D19 -0.08523 -0.00002 -0.01185 -0.01442 -0.02627 -0.11150 D20 2.02628 0.00000 -0.01121 -0.01343 -0.02463 2.00165 D21 -2.18640 0.00001 -0.01117 -0.01353 -0.02470 -2.21110 D22 3.05787 -0.00003 -0.00991 -0.01325 -0.02316 3.03472 D23 -1.11380 -0.00001 -0.00926 -0.01225 -0.02152 -1.13532 D24 0.95670 0.00000 -0.00923 -0.01236 -0.02159 0.93511 Item Value Threshold Converged? Maximum Force 0.000962 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.039341 0.001800 NO RMS Displacement 0.010569 0.001200 NO Predicted change in Energy=-7.536569D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019077 -0.168509 -0.029212 2 6 0 -0.093701 -0.182560 1.469899 3 8 0 1.011115 -0.310387 2.182608 4 1 0 1.800581 -0.389639 1.619074 5 7 0 -1.207330 -0.072492 2.142804 6 6 0 -1.243569 -0.099502 3.621745 7 1 0 -0.258742 -0.317893 4.025127 8 1 0 -1.586480 0.874995 3.980049 9 1 0 -1.952943 -0.870246 3.933435 10 6 0 -2.525046 0.081754 1.501299 11 1 0 -2.433909 0.202986 0.424663 12 1 0 -3.131359 -0.801734 1.720476 13 1 0 -3.013375 0.964423 1.922146 14 1 0 1.012220 -0.304428 -0.363263 15 1 0 -0.622595 -0.975309 -0.457232 16 1 0 -0.382036 0.783682 -0.429839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501033 0.000000 3 O 2.444090 1.320951 0.000000 4 H 2.465137 1.911397 0.973195 0.000000 5 N 2.477664 1.305789 2.231518 3.069593 0.000000 6 C 3.851445 2.441216 2.683130 3.655369 1.479631 7 H 4.064163 2.564126 2.237737 3.167815 2.122070 8 H 4.429427 3.106069 3.373933 4.318065 2.101655 9 H 4.464845 3.162073 3.487761 4.435786 2.097310 10 C 2.947028 2.445871 3.622484 4.352831 1.473668 11 H 2.485040 2.591860 3.901553 4.439452 2.128942 12 H 3.626110 3.110230 4.197032 4.950165 2.100487 13 H 3.749287 3.169321 4.229598 5.009941 2.094202 14 H 1.092538 2.144387 2.545878 2.135048 3.355677 15 H 1.094697 2.149887 3.174883 3.244355 2.813749 16 H 1.094947 2.150760 3.156381 3.215361 2.834191 6 7 8 9 10 6 C 0.000000 7 H 1.086415 0.000000 8 H 1.093441 1.785470 0.000000 9 H 1.092891 1.784326 1.783909 0.000000 10 C 2.484216 3.415489 2.766648 2.673741 0.000000 11 H 3.424871 4.238633 3.716249 3.700627 1.087266 12 H 2.769785 3.714492 3.209944 2.508096 1.093712 13 H 2.674469 3.695249 2.505792 2.921610 1.093015 14 H 4.583761 4.568752 5.196984 5.251091 4.017211 15 H 4.217902 4.544901 4.903281 4.588989 2.927891 16 H 4.235278 4.590794 4.572323 4.923554 2.968920 11 12 13 14 15 11 H 0.000000 12 H 1.781861 0.000000 13 H 1.777083 1.781545 0.000000 14 H 3.571289 4.664604 4.799843 0.000000 15 H 2.333876 3.326625 3.890993 1.769614 0.000000 16 H 2.297295 3.833559 3.533900 1.769849 1.775575 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698352 0.962488 0.003433 2 6 0 -0.677685 -0.138115 -0.000265 3 8 0 -1.070035 -1.399447 -0.004059 4 1 0 -2.039978 -1.478860 -0.000410 5 7 0 0.611871 0.067134 -0.001607 6 6 0 1.589383 -1.043609 0.003799 7 1 0 1.082942 -1.999073 0.108218 8 1 0 2.150721 -1.018736 -0.934227 9 1 0 2.275655 -0.892477 0.840817 10 6 0 1.214170 1.412100 -0.002431 11 1 0 0.460452 2.187693 -0.114287 12 1 0 1.754332 1.558948 0.937179 13 1 0 1.920035 1.474425 -0.834628 14 1 0 -2.708930 0.548400 0.033510 15 1 0 -1.571382 1.609078 0.877596 16 1 0 -1.611761 1.579051 -0.897266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7181809 3.3363680 2.0296225 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.8587677755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000480 0.000173 0.000131 Ang= 0.06 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189292850 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121190 -0.000399121 0.000075951 2 6 0.001630094 0.000102487 0.000503560 3 8 -0.001264058 0.000256117 -0.001083230 4 1 -0.000049679 -0.000047538 0.000248540 5 7 -0.000195756 -0.000187609 0.000340779 6 6 0.000032133 0.000007816 0.000181485 7 1 0.000029209 -0.000004384 -0.000013987 8 1 0.000052795 0.000008080 -0.000004727 9 1 -0.000019269 0.000015686 -0.000094969 10 6 -0.000079553 -0.000005142 -0.000164017 11 1 0.000000786 0.000006729 0.000027991 12 1 -0.000031840 0.000017607 -0.000027144 13 1 0.000014120 -0.000016553 0.000001465 14 1 0.000027583 0.000036724 -0.000022312 15 1 -0.000032772 0.000100986 -0.000027307 16 1 0.000007396 0.000108116 0.000057922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630094 RMS 0.000362513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001566082 RMS 0.000216056 Search for a local minimum. Step number 20 out of a maximum of 74 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 9 10 11 12 13 14 15 16 17 18 19 20 DE= -8.21D-07 DEPred=-7.54D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.39D-02 DXMaxT set to 1.78D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00032 0.00118 0.00924 0.01128 0.01267 Eigenvalues --- 0.02038 0.03439 0.06972 0.07105 0.07410 Eigenvalues --- 0.07577 0.07831 0.07863 0.15494 0.15833 Eigenvalues --- 0.15981 0.16083 0.16110 0.16149 0.16209 Eigenvalues --- 0.16574 0.16950 0.20034 0.23408 0.25088 Eigenvalues --- 0.28355 0.32399 0.33725 0.33755 0.33847 Eigenvalues --- 0.33849 0.33935 0.34154 0.34597 0.34937 Eigenvalues --- 0.35551 0.37144 0.37818 0.39622 0.48709 Eigenvalues --- 0.54534 1.27024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.83508459D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.04110 -3.99174 0.00000 2.48479 -0.53415 Iteration 1 RMS(Cart)= 0.00553153 RMS(Int)= 0.00003033 Iteration 2 RMS(Cart)= 0.00003139 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83654 -0.00010 0.00016 -0.00038 -0.00022 2.83633 R2 2.06460 0.00003 0.00001 0.00000 0.00001 2.06461 R3 2.06868 -0.00005 -0.00009 -0.00017 -0.00026 2.06842 R4 2.06915 0.00007 0.00007 0.00021 0.00029 2.06944 R5 2.49624 -0.00157 -0.00055 0.00036 -0.00018 2.49605 R6 2.46758 0.00029 0.00037 -0.00077 -0.00040 2.46718 R7 1.83907 -0.00018 0.00015 -0.00014 0.00001 1.83908 R8 2.79610 0.00006 0.00006 -0.00009 -0.00002 2.79607 R9 2.78483 0.00016 -0.00009 0.00005 -0.00004 2.78479 R10 2.05303 0.00002 -0.00003 0.00007 0.00005 2.05307 R11 2.06630 -0.00001 0.00001 0.00001 0.00001 2.06632 R12 2.06526 -0.00002 -0.00001 -0.00001 -0.00002 2.06525 R13 2.05464 -0.00002 -0.00002 0.00020 0.00018 2.05482 R14 2.06682 0.00000 -0.00013 0.00009 -0.00004 2.06677 R15 2.06550 -0.00002 0.00016 -0.00015 0.00000 2.06550 A1 1.92957 0.00003 -0.00006 0.00015 0.00010 1.92967 A2 1.93498 0.00011 0.00064 0.00019 0.00082 1.93580 A3 1.93594 -0.00017 -0.00048 -0.00057 -0.00105 1.93489 A4 1.88512 0.00002 -0.00031 0.00005 -0.00026 1.88486 A5 1.88517 0.00001 0.00021 0.00025 0.00046 1.88563 A6 1.89137 0.00001 -0.00001 -0.00005 -0.00007 1.89130 A7 2.09229 0.00023 -0.00017 0.00050 0.00033 2.09262 A8 2.16069 -0.00009 -0.00011 -0.00025 -0.00036 2.16033 A9 2.03020 -0.00015 0.00029 -0.00025 0.00003 2.03023 A10 1.95404 0.00033 0.00001 0.00001 0.00002 1.95406 A11 2.13463 0.00001 0.00009 -0.00012 -0.00002 2.13462 A12 2.14967 -0.00018 0.00004 -0.00061 -0.00055 2.14912 A13 1.99887 0.00017 -0.00016 0.00073 0.00058 1.99945 A14 1.93114 -0.00001 0.00012 -0.00030 -0.00018 1.93096 A15 1.89541 0.00001 0.00002 0.00023 0.00025 1.89566 A16 1.89003 -0.00013 -0.00005 -0.00020 -0.00025 1.88978 A17 1.91959 0.00000 -0.00005 0.00005 0.00000 1.91959 A18 1.91849 0.00007 0.00000 0.00007 0.00007 1.91856 A19 1.90870 0.00006 -0.00005 0.00016 0.00011 1.90881 A20 1.94741 -0.00002 0.00007 -0.00041 -0.00034 1.94708 A21 1.90066 0.00008 -0.00042 0.00083 0.00041 1.90107 A22 1.89274 -0.00002 0.00062 -0.00070 -0.00008 1.89266 A23 1.91237 -0.00002 -0.00049 0.00071 0.00022 1.91260 A24 1.90570 0.00000 0.00024 -0.00046 -0.00021 1.90549 A25 1.90445 -0.00002 -0.00003 0.00003 0.00000 1.90445 D1 0.03038 -0.00005 0.00406 0.01152 0.01558 0.04596 D2 -3.11270 -0.00002 0.00342 0.01093 0.01435 -3.09835 D3 2.12053 0.00007 0.00406 0.01180 0.01585 2.13638 D4 -1.02255 0.00009 0.00342 0.01121 0.01462 -1.00793 D5 -2.06046 0.00003 0.00415 0.01147 0.01562 -2.04484 D6 1.07965 0.00006 0.00351 0.01088 0.01439 1.09404 D7 -0.00401 -0.00003 -0.00235 -0.00005 -0.00241 -0.00642 D8 3.13896 -0.00006 -0.00176 0.00049 -0.00127 3.13769 D9 3.13434 -0.00005 0.00137 -0.00140 -0.00003 3.13431 D10 -0.00227 -0.00006 -0.00201 -0.00022 -0.00223 -0.00450 D11 -0.00869 -0.00002 0.00075 -0.00197 -0.00122 -0.00991 D12 3.13788 -0.00003 -0.00263 -0.00079 -0.00342 3.13447 D13 -0.09798 -0.00003 0.00375 -0.00668 -0.00294 -0.10092 D14 2.01050 -0.00003 0.00377 -0.00666 -0.00289 2.00761 D15 -2.20167 -0.00003 0.00370 -0.00646 -0.00276 -2.20443 D16 3.03903 -0.00002 0.00686 -0.00777 -0.00091 3.03812 D17 -1.13568 -0.00002 0.00688 -0.00775 -0.00087 -1.13654 D18 0.93534 -0.00002 0.00681 -0.00755 -0.00074 0.93460 D19 -0.11150 -0.00001 0.01983 -0.01840 0.00143 -0.11007 D20 2.00165 0.00000 0.01900 -0.01723 0.00177 2.00342 D21 -2.21110 0.00001 0.01907 -0.01712 0.00195 -2.20915 D22 3.03472 -0.00002 0.01669 -0.01730 -0.00061 3.03411 D23 -1.13532 -0.00001 0.01586 -0.01613 -0.00027 -1.13559 D24 0.93511 0.00000 0.01593 -0.01603 -0.00009 0.93502 Item Value Threshold Converged? Maximum Force 0.001566 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.023689 0.001800 NO RMS Displacement 0.005531 0.001200 NO Predicted change in Energy=-2.216732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019722 -0.168623 -0.028843 2 6 0 -0.093687 -0.181863 1.470194 3 8 0 1.011541 -0.305310 2.182856 4 1 0 1.801018 -0.384403 1.619310 5 7 0 -1.207341 -0.073850 2.142975 6 6 0 -1.243417 -0.099964 3.621923 7 1 0 -0.258601 -0.318827 4.025143 8 1 0 -1.585626 0.874888 3.979956 9 1 0 -1.953205 -0.870202 3.933890 10 6 0 -2.524770 0.079701 1.500757 11 1 0 -2.432744 0.200823 0.424087 12 1 0 -3.131236 -0.803695 1.719768 13 1 0 -3.013444 0.962517 1.920900 14 1 0 1.009649 -0.316963 -0.363565 15 1 0 -0.633078 -0.967516 -0.457362 16 1 0 -0.371583 0.788427 -0.428208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500919 0.000000 3 O 2.444136 1.320854 0.000000 4 H 2.465373 1.911325 0.973198 0.000000 5 N 2.477139 1.305576 2.231278 3.069347 0.000000 6 C 3.851005 2.441009 2.682893 3.655126 1.479618 7 H 4.063795 2.563927 2.237736 3.167706 2.121951 8 H 4.428481 3.105078 3.371603 4.315995 2.101833 9 H 4.464732 3.162502 3.489261 4.437057 2.097109 10 C 2.945608 2.445304 3.622014 4.352227 1.473649 11 H 2.482803 2.590749 3.900326 4.437994 2.128764 12 H 3.625256 3.110573 4.198266 4.951063 2.100749 13 H 3.747445 3.168236 4.228061 5.008412 2.094130 14 H 1.092542 2.144359 2.546449 2.136025 3.355129 15 H 1.094561 2.150271 3.180258 3.252292 2.808945 16 H 1.095099 2.150027 3.150705 3.207499 2.837780 6 7 8 9 10 6 C 0.000000 7 H 1.086440 0.000000 8 H 1.093448 1.785495 0.000000 9 H 1.092882 1.784384 1.783977 0.000000 10 C 2.484650 3.415680 2.767804 2.673787 0.000000 11 H 3.425073 4.238460 3.717012 3.700780 1.087363 12 H 2.770792 3.715088 3.211697 2.508887 1.093689 13 H 2.674946 3.695787 2.507201 2.921488 1.093017 14 H 4.583395 4.568284 5.198282 5.249067 4.015614 15 H 4.214941 4.544654 4.898121 4.586426 2.917086 16 H 4.237085 4.590327 4.573104 4.927522 2.976476 11 12 13 14 15 11 H 0.000000 12 H 1.782060 0.000000 13 H 1.777031 1.781525 0.000000 14 H 3.569113 4.660913 4.800117 0.000000 15 H 2.319648 3.317759 3.879085 1.769341 0.000000 16 H 2.306528 3.842439 3.539498 1.770273 1.775546 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698024 0.962069 0.004243 2 6 0 -0.677460 -0.138473 0.000322 3 8 0 -1.069397 -1.399823 -0.005495 4 1 0 -2.039312 -1.479561 -0.000870 5 7 0 0.611817 0.067179 -0.000635 6 6 0 1.589674 -1.043243 0.004575 7 1 0 1.083556 -1.998630 0.111483 8 1 0 2.149342 -1.019846 -0.934496 9 1 0 2.277293 -0.890469 0.840178 10 6 0 1.212906 1.412662 -0.003510 11 1 0 0.458087 2.187261 -0.115774 12 1 0 1.754010 1.561399 0.935233 13 1 0 1.917700 1.474713 -0.836636 14 1 0 -2.708256 0.548411 0.048584 15 1 0 -1.562645 1.617372 0.870450 16 1 0 -1.619893 1.569593 -0.903529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7172535 3.3381618 2.0301249 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.8798157171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000306 -0.000207 -0.000181 Ang= 0.05 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189296416 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089294 -0.000399186 0.000017049 2 6 0.001718935 0.000072801 0.000406518 3 8 -0.001155759 0.000221224 -0.001072279 4 1 -0.000044683 -0.000045330 0.000249766 5 7 -0.000379320 -0.000127574 0.000427388 6 6 0.000012282 -0.000003545 0.000167837 7 1 0.000009705 -0.000006200 -0.000009170 8 1 0.000052010 0.000005266 -0.000007564 9 1 -0.000023629 0.000024223 -0.000081598 10 6 -0.000106437 0.000014332 -0.000199550 11 1 -0.000050605 0.000012674 0.000117290 12 1 -0.000021913 0.000000717 -0.000015616 13 1 0.000007583 -0.000015697 0.000009776 14 1 0.000036227 0.000069985 -0.000021840 15 1 -0.000008934 0.000085895 -0.000022937 16 1 0.000043831 0.000090416 0.000034932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718935 RMS 0.000364313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001461724 RMS 0.000212356 Search for a local minimum. Step number 21 out of a maximum of 74 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 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -3.57D-06 DEPred=-2.22D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 2.9952D+00 1.1346D-01 Trust test= 1.61D+00 RLast= 3.78D-02 DXMaxT set to 1.78D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00009 0.00099 0.00926 0.01123 0.01265 Eigenvalues --- 0.02074 0.03452 0.07082 0.07236 0.07414 Eigenvalues --- 0.07584 0.07853 0.07865 0.15557 0.15818 Eigenvalues --- 0.15992 0.16080 0.16141 0.16150 0.16219 Eigenvalues --- 0.16694 0.16996 0.20338 0.23203 0.25360 Eigenvalues --- 0.28577 0.31133 0.33729 0.33754 0.33837 Eigenvalues --- 0.33849 0.33996 0.34149 0.34623 0.34926 Eigenvalues --- 0.35555 0.37121 0.38023 0.39339 0.51323 Eigenvalues --- 0.58165 1.31556 Eigenvalue 1 is 8.51D-05 Eigenvector: D19 D20 D21 D22 D23 1 0.36003 0.33572 0.33534 0.33246 0.30815 D24 D1 D3 D5 D2 1 0.30777 -0.20972 -0.20764 -0.20513 -0.19332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.20530757D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.72678 -1.33491 0.00000 -1.39187 0.00000 Iteration 1 RMS(Cart)= 0.08031163 RMS(Int)= 0.00488764 Iteration 2 RMS(Cart)= 0.00514538 RMS(Int)= 0.00001868 Iteration 3 RMS(Cart)= 0.00002024 RMS(Int)= 0.00001082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83633 -0.00001 -0.00045 0.00005 -0.00040 2.83592 R2 2.06461 0.00003 -0.00012 -0.00008 -0.00019 2.06441 R3 2.06842 -0.00005 -0.00074 -0.00062 -0.00137 2.06705 R4 2.06944 0.00005 0.00086 0.00076 0.00162 2.07106 R5 2.49605 -0.00146 0.00313 -0.00009 0.00304 2.49909 R6 2.46718 0.00063 -0.00232 -0.00052 -0.00285 2.46433 R7 1.83908 -0.00018 0.00070 0.00085 0.00155 1.84062 R8 2.79607 0.00007 -0.00030 -0.00007 -0.00037 2.79571 R9 2.78479 0.00020 -0.00062 -0.00036 -0.00098 2.78381 R10 2.05307 0.00000 0.00018 0.00015 0.00033 2.05340 R11 2.06632 -0.00001 0.00010 0.00009 0.00019 2.06651 R12 2.06525 -0.00002 0.00001 -0.00007 -0.00006 2.06519 R13 2.05482 -0.00012 0.00091 0.00059 0.00150 2.05632 R14 2.06677 0.00001 0.00036 0.00063 0.00099 2.06777 R15 2.06550 -0.00001 -0.00046 -0.00068 -0.00113 2.06437 A1 1.92967 0.00002 0.00029 0.00020 0.00050 1.93017 A2 1.93580 0.00011 0.00193 0.00208 0.00402 1.93982 A3 1.93489 -0.00012 -0.00231 -0.00232 -0.00462 1.93027 A4 1.88486 0.00002 -0.00202 -0.00101 -0.00304 1.88182 A5 1.88563 -0.00003 0.00249 0.00141 0.00390 1.88953 A6 1.89130 0.00001 -0.00037 -0.00037 -0.00074 1.89057 A7 2.09262 0.00008 0.00001 0.00034 0.00034 2.09296 A8 2.16033 0.00010 -0.00070 -0.00126 -0.00197 2.15836 A9 2.03023 -0.00018 0.00068 0.00091 0.00158 2.03181 A10 1.95406 0.00034 -0.00383 -0.00195 -0.00577 1.94829 A11 2.13462 -0.00003 -0.00010 0.00007 -0.00005 2.13457 A12 2.14912 0.00003 -0.00146 -0.00139 -0.00287 2.14625 A13 1.99945 0.00000 0.00156 0.00130 0.00284 2.00229 A14 1.93096 0.00001 -0.00044 -0.00014 -0.00058 1.93038 A15 1.89566 0.00001 0.00126 0.00139 0.00265 1.89831 A16 1.88978 -0.00011 -0.00048 -0.00091 -0.00139 1.88839 A17 1.91959 0.00000 0.00016 0.00000 0.00016 1.91975 A18 1.91856 0.00006 -0.00051 -0.00042 -0.00092 1.91763 A19 1.90881 0.00005 0.00002 0.00008 0.00010 1.90891 A20 1.94708 0.00006 -0.00122 -0.00091 -0.00216 1.94492 A21 1.90107 0.00003 0.00337 0.00412 0.00749 1.90856 A22 1.89266 -0.00003 -0.00253 -0.00338 -0.00593 1.88673 A23 1.91260 -0.00003 0.00307 0.00360 0.00664 1.91924 A24 1.90549 -0.00002 -0.00256 -0.00319 -0.00579 1.89969 A25 1.90445 -0.00001 -0.00015 -0.00030 -0.00044 1.90401 D1 0.04596 -0.00007 0.06159 0.05369 0.11528 0.16123 D2 -3.09835 -0.00004 0.05620 0.04991 0.10611 -2.99224 D3 2.13638 0.00004 0.06051 0.05391 0.11442 2.25080 D4 -1.00793 0.00007 0.05511 0.05013 0.10525 -0.90268 D5 -2.04484 0.00004 0.05979 0.05329 0.11308 -1.93176 D6 1.09404 0.00007 0.05439 0.04951 0.10391 1.19795 D7 -0.00642 -0.00003 -0.00400 -0.00548 -0.00948 -0.01590 D8 3.13769 -0.00006 0.00100 -0.00196 -0.00096 3.13673 D9 3.13431 -0.00005 -0.00375 -0.00839 -0.01213 3.12218 D10 -0.00450 -0.00006 -0.00024 -0.00046 -0.00071 -0.00521 D11 -0.00991 -0.00002 -0.00896 -0.01205 -0.02100 -0.03091 D12 3.13447 -0.00003 -0.00545 -0.00412 -0.00958 3.12488 D13 -0.10092 -0.00003 -0.02487 -0.03523 -0.06009 -0.16100 D14 2.00761 -0.00003 -0.02414 -0.03442 -0.05855 1.94906 D15 -2.20443 -0.00004 -0.02368 -0.03406 -0.05773 -2.26216 D16 3.03812 -0.00002 -0.02810 -0.04253 -0.07064 2.96747 D17 -1.13654 -0.00002 -0.02737 -0.04173 -0.06911 -1.20565 D18 0.93460 -0.00003 -0.02692 -0.04136 -0.06829 0.86632 D19 -0.11007 -0.00002 -0.06859 -0.09903 -0.16762 -0.27768 D20 2.00342 0.00000 -0.06329 -0.09236 -0.15563 1.84779 D21 -2.20915 -0.00001 -0.06300 -0.09231 -0.15533 -2.36448 D22 3.03411 -0.00003 -0.06533 -0.09166 -0.15698 2.87712 D23 -1.13559 0.00000 -0.06002 -0.08499 -0.14500 -1.28059 D24 0.93502 -0.00002 -0.05974 -0.08494 -0.14470 0.79032 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.245184 0.001800 NO RMS Displacement 0.080341 0.001200 NO Predicted change in Energy=-1.773747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024402 -0.187062 -0.026617 2 6 0 -0.093381 -0.174291 1.472449 3 8 0 1.017488 -0.262014 2.184618 4 1 0 1.803493 -0.343623 1.615193 5 7 0 -1.206065 -0.066912 2.144014 6 6 0 -1.241434 -0.081761 3.622941 7 1 0 -0.269168 -0.351936 4.025973 8 1 0 -1.530480 0.911368 3.977900 9 1 0 -1.990569 -0.811949 3.939083 10 6 0 -2.523572 0.060650 1.497470 11 1 0 -2.426956 0.330569 0.447760 12 1 0 -3.066762 -0.884532 1.591719 13 1 0 -3.080483 0.845849 2.013889 14 1 0 0.984780 -0.436146 -0.362671 15 1 0 -0.709773 -0.928801 -0.446822 16 1 0 -0.288964 0.795731 -0.433118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500707 0.000000 3 O 2.445549 1.322463 0.000000 4 H 2.461961 1.909759 0.974016 0.000000 5 N 2.474349 1.304069 2.232465 3.068169 0.000000 6 C 3.848575 2.439509 2.684026 3.656666 1.479424 7 H 4.063321 2.565725 2.248146 3.179285 2.121505 8 H 4.417123 3.085643 3.329389 4.274665 2.103667 9 H 4.470243 3.176510 3.525476 4.473779 2.095900 10 C 2.937695 2.441649 3.621517 4.347503 1.473131 11 H 2.503046 2.598162 3.902822 4.440060 2.127403 12 H 3.515882 3.059357 4.173746 4.900257 2.106116 13 H 3.817093 3.202596 4.248514 5.042521 2.088901 14 H 1.092439 2.144450 2.553443 2.142615 3.349568 15 H 1.093838 2.152400 3.217531 3.303157 2.775174 16 H 1.095956 2.147180 3.110978 3.141987 2.868247 6 7 8 9 10 6 C 0.000000 7 H 1.086615 0.000000 8 H 1.093548 1.785821 0.000000 9 H 1.092851 1.783923 1.784099 0.000000 10 C 2.486319 3.412607 2.804012 2.647073 0.000000 11 H 3.414271 4.233848 3.688209 3.699340 1.088156 12 H 2.846423 3.746436 3.358463 2.583327 1.094215 13 H 2.613735 3.658779 2.502827 2.764522 1.092417 14 H 4.578943 4.565050 5.194506 5.243951 4.001933 15 H 4.190836 4.531313 4.861887 4.570586 2.837103 16 H 4.257794 4.604457 4.583865 4.959459 3.043187 11 12 13 14 15 11 H 0.000000 12 H 1.787306 0.000000 13 H 1.773519 1.781189 0.000000 14 H 3.589511 4.520584 4.880360 0.000000 15 H 2.309764 3.116569 3.850292 1.766720 0.000000 16 H 2.358672 3.826148 3.712537 1.773388 1.775184 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.695183 0.961499 0.010892 2 6 0 -0.675725 -0.139750 0.002060 3 8 0 -1.068806 -1.402344 -0.013876 4 1 0 -2.039971 -1.476155 -0.003938 5 7 0 0.611820 0.067110 -0.003673 6 6 0 1.590792 -1.041973 0.011942 7 1 0 1.091409 -1.990293 0.190932 8 1 0 2.108422 -1.067874 -0.950989 9 1 0 2.314444 -0.847248 0.807387 10 6 0 1.207309 1.414509 -0.008518 11 1 0 0.475959 2.171521 -0.284456 12 1 0 1.616247 1.633771 0.982442 13 1 0 2.018575 1.424428 -0.740040 14 1 0 -2.697507 0.555921 0.166696 15 1 0 -1.495413 1.677671 0.813183 16 1 0 -1.687622 1.501523 -0.942751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110746 3.3456641 2.0319859 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.9235206761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004581 0.000255 -0.000475 Ang= 0.53 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189299368 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000545124 -0.000959937 0.000114898 2 6 0.003607290 0.000379894 0.000141710 3 8 -0.001818320 0.000135470 -0.002505720 4 1 -0.000309746 -0.000049356 0.000991997 5 7 -0.000971113 -0.000414011 0.001556161 6 6 0.000128574 -0.000051033 0.000459464 7 1 0.000084264 0.000022678 -0.000004695 8 1 0.000121929 0.000016134 -0.000019430 9 1 -0.000026363 0.000080592 -0.000237386 10 6 -0.000708590 0.000322427 -0.000617706 11 1 -0.000167536 -0.000194011 0.000237183 12 1 0.000012572 0.000044220 -0.000095189 13 1 0.000029589 -0.000025691 -0.000089884 14 1 0.000315479 0.000398217 -0.000006317 15 1 -0.000028434 0.000183686 0.000093951 16 1 0.000275531 0.000110720 -0.000019039 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607290 RMS 0.000796711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002611278 RMS 0.000486151 Search for a local minimum. Step number 22 out of a maximum of 74 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 19 20 21 22 DE= -2.95D-06 DEPred=-1.77D-05 R= 1.66D-01 Trust test= 1.66D-01 RLast= 4.91D-01 DXMaxT set to 1.78D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00027 0.00091 0.00929 0.01126 0.01266 Eigenvalues --- 0.02074 0.03459 0.07075 0.07304 0.07446 Eigenvalues --- 0.07584 0.07848 0.07873 0.15549 0.15808 Eigenvalues --- 0.16004 0.16094 0.16150 0.16195 0.16218 Eigenvalues --- 0.16729 0.16997 0.20512 0.23221 0.25483 Eigenvalues --- 0.28917 0.31123 0.33729 0.33766 0.33840 Eigenvalues --- 0.33851 0.33997 0.34150 0.34620 0.34975 Eigenvalues --- 0.35548 0.37316 0.38022 0.39273 0.51353 Eigenvalues --- 0.57075 1.44158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.44300567D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51484 -0.56761 0.92348 -3.95170 4.08099 Iteration 1 RMS(Cart)= 0.08016624 RMS(Int)= 0.00535513 Iteration 2 RMS(Cart)= 0.00562703 RMS(Int)= 0.00002112 Iteration 3 RMS(Cart)= 0.00002629 RMS(Int)= 0.00000756 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83592 -0.00018 0.00036 -0.00033 0.00003 2.83596 R2 2.06441 0.00020 0.00026 0.00013 0.00039 2.06480 R3 2.06705 -0.00014 0.00095 -0.00018 0.00078 2.06783 R4 2.07106 0.00004 -0.00116 0.00005 -0.00110 2.06995 R5 2.49909 -0.00261 -0.00635 0.00055 -0.00580 2.49329 R6 2.46433 0.00187 0.00352 0.00027 0.00379 2.46813 R7 1.84062 -0.00082 -0.00149 -0.00022 -0.00171 1.83892 R8 2.79571 0.00019 0.00051 0.00007 0.00059 2.79629 R9 2.78381 0.00100 0.00109 0.00055 0.00164 2.78546 R10 2.05340 0.00007 -0.00028 0.00006 -0.00022 2.05318 R11 2.06651 -0.00003 -0.00019 0.00001 -0.00018 2.06633 R12 2.06519 -0.00010 -0.00002 -0.00006 -0.00008 2.06510 R13 2.05632 -0.00029 -0.00147 0.00011 -0.00136 2.05495 R14 2.06777 -0.00005 -0.00116 -0.00006 -0.00123 2.06654 R15 2.06437 -0.00007 0.00128 -0.00009 0.00119 2.06556 A1 1.93017 -0.00010 -0.00043 -0.00054 -0.00097 1.92919 A2 1.93982 0.00008 -0.00199 0.00026 -0.00173 1.93809 A3 1.93027 -0.00006 0.00233 0.00000 0.00233 1.93260 A4 1.88182 0.00026 0.00313 0.00038 0.00351 1.88534 A5 1.88953 -0.00024 -0.00373 -0.00038 -0.00411 1.88542 A6 1.89057 0.00007 0.00068 0.00028 0.00096 1.89152 A7 2.09296 0.00016 0.00051 -0.00032 0.00020 2.09316 A8 2.15836 0.00049 0.00097 0.00035 0.00133 2.15969 A9 2.03181 -0.00065 -0.00146 -0.00004 -0.00148 2.03033 A10 1.94829 0.00115 0.00764 0.00021 0.00785 1.95614 A11 2.13457 -0.00039 0.00009 -0.00037 -0.00027 2.13430 A12 2.14625 0.00008 0.00201 -0.00036 0.00166 2.14791 A13 2.00229 0.00031 -0.00207 0.00074 -0.00132 2.00097 A14 1.93038 0.00000 0.00044 -0.00007 0.00037 1.93075 A15 1.89831 0.00002 -0.00238 0.00020 -0.00218 1.89613 A16 1.88839 -0.00030 0.00080 -0.00016 0.00063 1.88902 A17 1.91975 -0.00002 -0.00031 -0.00007 -0.00037 1.91938 A18 1.91763 0.00017 0.00126 0.00002 0.00128 1.91892 A19 1.90891 0.00013 0.00017 0.00008 0.00025 1.90916 A20 1.94492 0.00018 0.00187 -0.00018 0.00172 1.94663 A21 1.90856 0.00002 -0.00739 0.00021 -0.00718 1.90137 A22 1.88673 0.00003 0.00652 0.00028 0.00681 1.89354 A23 1.91924 -0.00017 -0.00704 -0.00017 -0.00719 1.91204 A24 1.89969 -0.00006 0.00579 -0.00032 0.00550 1.90520 A25 1.90401 0.00000 0.00037 0.00019 0.00056 1.90457 D1 0.16123 -0.00030 -0.09515 0.00452 -0.09063 0.07060 D2 -2.99224 -0.00020 -0.08718 0.00385 -0.08333 -3.07557 D3 2.25080 0.00002 -0.09281 0.00482 -0.08799 2.16280 D4 -0.90268 0.00011 -0.08484 0.00415 -0.08069 -0.98337 D5 -1.93176 0.00011 -0.09172 0.00534 -0.08637 -2.01814 D6 1.19795 0.00021 -0.08375 0.00467 -0.07907 1.11887 D7 -0.01590 -0.00003 0.00249 -0.00078 0.00172 -0.01418 D8 3.13673 -0.00013 -0.00491 -0.00016 -0.00507 3.13166 D9 3.12218 -0.00007 0.01161 0.00099 0.01259 3.13478 D10 -0.00521 -0.00011 -0.00623 0.00029 -0.00594 -0.01115 D11 -0.03091 0.00003 0.01932 0.00035 0.01966 -0.01125 D12 3.12488 -0.00001 0.00148 -0.00036 0.00113 3.12602 D13 -0.16100 -0.00006 0.05739 -0.00310 0.05429 -0.10672 D14 1.94906 -0.00007 0.05576 -0.00309 0.05266 2.00172 D15 -2.26216 -0.00008 0.05509 -0.00298 0.05210 -2.21006 D16 2.96747 -0.00002 0.07384 -0.00245 0.07139 3.03887 D17 -1.20565 -0.00004 0.07221 -0.00245 0.06977 -1.13588 D18 0.86632 -0.00004 0.07153 -0.00234 0.06920 0.93552 D19 -0.27768 0.00009 0.18856 -0.00445 0.18411 -0.09357 D20 1.84779 0.00001 0.17600 -0.00464 0.17136 2.01914 D21 -2.36448 0.00004 0.17600 -0.00413 0.17188 -2.19260 D22 2.87712 0.00006 0.17197 -0.00509 0.16687 3.04399 D23 -1.28059 -0.00002 0.15941 -0.00528 0.15412 -1.12648 D24 0.79032 0.00001 0.15941 -0.00478 0.15464 0.94497 Item Value Threshold Converged? Maximum Force 0.002611 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.272604 0.001800 NO RMS Displacement 0.080231 0.001200 NO Predicted change in Energy=-5.692575D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020620 -0.167865 -0.028428 2 6 0 -0.093323 -0.180477 1.470480 3 8 0 1.011702 -0.295294 2.182192 4 1 0 1.801982 -0.376283 1.620190 5 7 0 -1.207860 -0.077818 2.143610 6 6 0 -1.243050 -0.102495 3.622721 7 1 0 -0.257911 -0.321249 4.025366 8 1 0 -1.584662 0.872662 3.980506 9 1 0 -1.952830 -0.872487 3.935050 10 6 0 -2.524866 0.076426 1.499888 11 1 0 -2.431885 0.186313 0.422024 12 1 0 -3.135925 -0.801621 1.726884 13 1 0 -3.009493 0.965883 1.910687 14 1 0 1.005932 -0.334042 -0.363772 15 1 0 -0.648785 -0.953652 -0.458922 16 1 0 -0.354651 0.797140 -0.424695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500723 0.000000 3 O 2.443106 1.319393 0.000000 4 H 2.466426 1.911265 0.973113 0.000000 5 N 2.476974 1.306076 2.230524 3.069560 0.000000 6 C 3.850909 2.441330 2.682574 3.654765 1.479735 7 H 4.063629 2.564050 2.238277 3.167185 2.121949 8 H 4.427243 3.103776 3.367367 4.312808 2.102279 9 H 4.465321 3.163976 3.492006 4.438852 2.096601 10 C 2.943923 2.445254 3.620915 4.352130 1.474000 11 H 2.478417 2.588951 3.897233 4.435961 2.128817 12 H 3.631515 3.115925 4.203151 4.957340 2.101187 13 H 3.738839 3.164170 4.223066 5.003608 2.095101 14 H 1.092647 2.143927 2.546265 2.138127 3.354622 15 H 1.094248 2.151495 3.188438 3.265322 2.802289 16 H 1.095371 2.148422 3.139457 3.195238 2.844242 6 7 8 9 10 6 C 0.000000 7 H 1.086497 0.000000 8 H 1.093453 1.785414 0.000000 9 H 1.092806 1.784592 1.784142 0.000000 10 C 2.486259 3.416910 2.769737 2.675383 0.000000 11 H 3.426543 4.238851 3.721781 3.700257 1.087434 12 H 2.768745 3.714396 3.207562 2.506139 1.093566 13 H 2.681942 3.701321 2.514555 2.931585 1.093047 14 H 4.582975 4.567494 5.200006 5.246338 4.013508 15 H 4.211583 4.545499 4.890789 4.584115 2.901324 16 H 4.240303 4.589466 4.574323 4.934491 2.988860 11 12 13 14 15 11 H 0.000000 12 H 1.781670 0.000000 13 H 1.776929 1.781527 0.000000 14 H 3.564664 4.663095 4.794435 0.000000 15 H 2.292385 3.314623 3.856501 1.769480 0.000000 16 H 2.324853 3.862747 3.539868 1.770443 1.775657 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697995 0.960816 0.006057 2 6 0 -0.677450 -0.139474 0.001482 3 8 0 -1.068136 -1.399655 -0.008882 4 1 0 -2.037708 -1.482096 0.000126 5 7 0 0.612168 0.067210 0.002232 6 6 0 1.590566 -1.042896 0.006148 7 1 0 1.084971 -1.998237 0.116474 8 1 0 2.147281 -1.021418 -0.934728 9 1 0 2.280366 -0.887763 0.839416 10 6 0 1.210787 1.414156 -0.006072 11 1 0 0.452734 2.187226 -0.107218 12 1 0 1.763096 1.562884 0.925980 13 1 0 1.904796 1.479913 -0.847964 14 1 0 -2.707199 0.547241 0.071942 15 1 0 -1.550161 1.630330 0.858861 16 1 0 -1.633716 1.553076 -0.913146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7161563 3.3400271 2.0306450 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.9050218657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004180 -0.000759 0.000082 Ang= -0.49 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189300240 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100177 -0.000176950 -0.000080564 2 6 0.000335721 0.000042350 0.000074954 3 8 -0.000160399 0.000033405 -0.000252245 4 1 -0.000049956 -0.000000392 0.000109085 5 7 -0.000139008 0.000070646 0.000055784 6 6 -0.000064926 0.000003088 -0.000015011 7 1 -0.000029056 -0.000029250 -0.000021987 8 1 0.000028678 0.000004903 -0.000005375 9 1 -0.000041705 0.000022286 -0.000009162 10 6 0.000005562 -0.000070008 -0.000144321 11 1 -0.000087748 0.000051184 0.000224107 12 1 -0.000010887 -0.000045889 0.000055843 13 1 0.000039626 -0.000000412 0.000084633 14 1 -0.000021375 0.000044382 -0.000038776 15 1 0.000048390 0.000020572 -0.000011763 16 1 0.000046905 0.000030083 -0.000025202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335721 RMS 0.000093656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496979 RMS 0.000129548 Search for a local minimum. Step number 23 out of a maximum of 74 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -8.72D-07 DEPred=-5.69D-06 R= 1.53D-01 Trust test= 1.53D-01 RLast= 4.85D-01 DXMaxT set to 1.78D+00 ITU= 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00001 0.00106 0.00898 0.01031 0.01267 Eigenvalues --- 0.02206 0.03414 0.06197 0.07099 0.07451 Eigenvalues --- 0.07586 0.07863 0.08002 0.14529 0.15697 Eigenvalues --- 0.15849 0.16038 0.16125 0.16182 0.16252 Eigenvalues --- 0.16625 0.17279 0.18492 0.22665 0.26221 Eigenvalues --- 0.27581 0.31498 0.33701 0.33730 0.33824 Eigenvalues --- 0.33851 0.34097 0.34250 0.34663 0.34706 Eigenvalues --- 0.35939 0.37125 0.38508 0.41541 0.51664 Eigenvalues --- 0.65034 2.58353 Eigenvalue 1 is 6.99D-06 Eigenvector: D22 D19 D23 D20 D24 1 -0.29767 -0.29338 -0.28479 -0.28050 -0.27519 D21 D5 D3 D6 D1 1 -0.27090 0.26291 0.25922 0.24802 0.24455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.11876186D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95039 0.64856 -2.52474 -0.78110 2.70689 Iteration 1 RMS(Cart)= 0.02183752 RMS(Int)= 0.00036074 Iteration 2 RMS(Cart)= 0.00037855 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83596 0.00016 -0.00005 -0.00034 -0.00040 2.83556 R2 2.06480 -0.00001 0.00001 0.00014 0.00015 2.06496 R3 2.06783 -0.00004 -0.00029 -0.00026 -0.00054 2.06729 R4 2.06995 0.00002 0.00037 0.00008 0.00045 2.07040 R5 2.49329 -0.00025 -0.00136 0.00066 -0.00071 2.49259 R6 2.46813 0.00037 0.00016 -0.00003 0.00013 2.46826 R7 1.83892 -0.00010 0.00013 -0.00017 -0.00005 1.83887 R8 2.79629 -0.00005 0.00005 0.00001 0.00006 2.79635 R9 2.78546 -0.00005 0.00006 0.00052 0.00058 2.78603 R10 2.05318 -0.00003 0.00007 0.00007 0.00014 2.05332 R11 2.06633 -0.00001 0.00003 0.00003 0.00005 2.06638 R12 2.06510 0.00001 -0.00007 -0.00007 -0.00014 2.06497 R13 2.05495 -0.00022 0.00016 0.00007 0.00023 2.05518 R14 2.06654 0.00005 0.00027 -0.00006 0.00021 2.06676 R15 2.06556 0.00001 -0.00031 -0.00009 -0.00040 2.06516 A1 1.92919 0.00004 0.00016 -0.00055 -0.00040 1.92880 A2 1.93809 0.00004 0.00096 0.00049 0.00146 1.93955 A3 1.93260 0.00001 -0.00128 -0.00010 -0.00138 1.93122 A4 1.88534 -0.00003 0.00020 0.00029 0.00049 1.88583 A5 1.88542 -0.00007 0.00011 -0.00045 -0.00034 1.88508 A6 1.89152 0.00000 -0.00015 0.00032 0.00017 1.89170 A7 2.09316 -0.00014 0.00063 -0.00034 0.00030 2.09346 A8 2.15969 0.00039 -0.00088 0.00077 -0.00010 2.15959 A9 2.03033 -0.00025 0.00022 -0.00043 -0.00020 2.03013 A10 1.95614 0.00012 0.00058 0.00007 0.00065 1.95679 A11 2.13430 -0.00008 0.00009 -0.00054 -0.00043 2.13386 A12 2.14791 0.00050 -0.00087 -0.00011 -0.00097 2.14694 A13 2.00097 -0.00042 0.00074 0.00065 0.00141 2.00238 A14 1.93075 -0.00001 -0.00010 -0.00018 -0.00028 1.93047 A15 1.89613 -0.00001 0.00062 0.00026 0.00089 1.89702 A16 1.88902 -0.00002 -0.00069 -0.00021 -0.00089 1.88813 A17 1.91938 0.00001 -0.00005 -0.00003 -0.00008 1.91930 A18 1.91892 0.00002 0.00005 0.00004 0.00009 1.91900 A19 1.90916 0.00000 0.00017 0.00011 0.00028 1.90944 A20 1.94663 0.00016 -0.00044 -0.00010 -0.00052 1.94611 A21 1.90137 -0.00005 0.00180 0.00017 0.00197 1.90335 A22 1.89354 -0.00015 -0.00152 0.00005 -0.00145 1.89209 A23 1.91204 0.00002 0.00141 -0.00006 0.00136 1.91341 A24 1.90520 0.00000 -0.00123 -0.00031 -0.00151 1.90368 A25 1.90457 0.00003 -0.00011 0.00025 0.00013 1.90470 D1 0.07060 -0.00003 0.02079 0.00562 0.02641 0.09701 D2 -3.07557 -0.00002 0.01988 0.00512 0.02499 -3.05058 D3 2.16280 -0.00002 0.02178 0.00593 0.02771 2.19052 D4 -0.98337 0.00000 0.02087 0.00543 0.02630 -0.95707 D5 -2.01814 0.00002 0.02138 0.00660 0.02797 -1.99016 D6 1.11887 0.00003 0.02046 0.00610 0.02656 1.14543 D7 -0.01418 0.00000 -0.00310 -0.00082 -0.00392 -0.01811 D8 3.13166 -0.00001 -0.00224 -0.00036 -0.00261 3.12905 D9 3.13478 -0.00005 -0.00438 0.00061 -0.00377 3.13100 D10 -0.01115 -0.00004 -0.00146 -0.00049 -0.00194 -0.01309 D11 -0.01125 -0.00004 -0.00526 0.00013 -0.00514 -0.01639 D12 3.12602 -0.00003 -0.00235 -0.00097 -0.00331 3.12271 D13 -0.10672 -0.00003 -0.01639 -0.00490 -0.02129 -0.12801 D14 2.00172 -0.00002 -0.01611 -0.00488 -0.02100 1.98072 D15 -2.21006 -0.00004 -0.01595 -0.00471 -0.02067 -2.23073 D16 3.03887 -0.00004 -0.01910 -0.00389 -0.02298 3.01589 D17 -1.13588 -0.00004 -0.01883 -0.00386 -0.02268 -1.15856 D18 0.93552 -0.00005 -0.01867 -0.00370 -0.02236 0.91317 D19 -0.09357 -0.00006 -0.04117 -0.00359 -0.04476 -0.13834 D20 2.01914 0.00003 -0.03845 -0.00361 -0.04207 1.97707 D21 -2.19260 -0.00006 -0.03845 -0.00318 -0.04162 -2.23422 D22 3.04399 -0.00005 -0.03845 -0.00461 -0.04306 3.00093 D23 -1.12648 0.00004 -0.03572 -0.00464 -0.04037 -1.16684 D24 0.94497 -0.00005 -0.03573 -0.00421 -0.03992 0.90505 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.067627 0.001800 NO RMS Displacement 0.021837 0.001200 NO Predicted change in Energy=-5.745050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021874 -0.173234 -0.028135 2 6 0 -0.093381 -0.177929 1.470666 3 8 0 1.012277 -0.282540 2.182277 4 1 0 1.802745 -0.365779 1.620912 5 7 0 -1.207956 -0.076251 2.144013 6 6 0 -1.241907 -0.097709 3.623235 7 1 0 -0.260466 -0.334504 4.024907 8 1 0 -1.564726 0.884007 3.980622 9 1 0 -1.965514 -0.854127 3.936746 10 6 0 -2.525428 0.071299 1.498974 11 1 0 -2.429427 0.222100 0.426213 12 1 0 -3.120029 -0.826078 1.692104 13 1 0 -3.029453 0.936150 1.937474 14 1 0 1.000891 -0.362162 -0.363265 15 1 0 -0.667023 -0.946132 -0.456106 16 1 0 -0.334974 0.798028 -0.426860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500513 0.000000 3 O 2.442814 1.319019 0.000000 4 H 2.466914 1.911323 0.973088 0.000000 5 N 2.476777 1.306145 2.230124 3.069493 0.000000 6 C 3.850543 2.441126 2.681765 3.653911 1.479767 7 H 4.063260 2.564484 2.240058 3.168124 2.121838 8 H 4.423605 3.097167 3.351987 4.297680 2.102977 9 H 4.467844 3.169176 3.503157 4.449871 2.095919 10 C 2.942727 2.444948 3.620423 4.351895 1.474306 11 H 2.481740 2.589984 3.896633 4.436687 2.128812 12 H 3.603331 3.103181 4.196624 4.944760 2.102971 13 H 3.760303 3.174838 4.228559 5.014515 2.094149 14 H 1.092728 2.143520 2.546813 2.140079 3.353684 15 H 1.093960 2.152128 3.197104 3.278806 2.794624 16 H 1.095610 2.147432 3.128947 3.180826 2.852341 6 7 8 9 10 6 C 0.000000 7 H 1.086572 0.000000 8 H 1.093482 1.785448 0.000000 9 H 1.092733 1.784649 1.784283 0.000000 10 C 2.487664 3.416880 2.782448 2.666955 0.000000 11 H 3.425409 4.238490 3.717479 3.700989 1.087554 12 H 2.790543 3.722999 3.252795 2.524303 1.093680 13 H 2.665703 3.693132 2.514477 2.886891 1.092835 14 H 4.581731 4.565944 5.196603 5.247064 4.011328 15 H 4.206107 4.540800 4.882606 4.581670 2.882911 16 H 4.245956 4.594172 4.576634 4.942604 3.005838 11 12 13 14 15 11 H 0.000000 12 H 1.782719 0.000000 13 H 1.775896 1.781532 0.000000 14 H 3.568153 4.628363 4.818992 0.000000 15 H 2.291140 3.262891 3.853996 1.769627 0.000000 16 H 2.333701 3.858013 3.587391 1.770485 1.775727 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697847 0.960114 0.008288 2 6 0 -0.677207 -0.139791 0.001671 3 8 0 -1.067132 -1.399789 -0.011545 4 1 0 -2.036545 -1.483426 0.000489 5 7 0 0.612412 0.067320 0.001760 6 6 0 1.590706 -1.042909 0.008374 7 1 0 1.086597 -1.996048 0.142682 8 1 0 2.132959 -1.037816 -0.941173 9 1 0 2.292922 -0.873713 0.828332 10 6 0 1.209416 1.415308 -0.007756 11 1 0 0.454688 2.184549 -0.154140 12 1 0 1.726307 1.583582 0.941266 13 1 0 1.934076 1.466053 -0.824201 14 1 0 -2.705333 0.547037 0.099907 15 1 0 -1.534625 1.644475 0.845998 16 1 0 -1.651283 1.536043 -0.922572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7142003 3.3420264 2.0310787 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.9170342915 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001278 0.000057 -0.000232 Ang= 0.15 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189311613 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178054 -0.000099533 -0.000109719 2 6 -0.000002304 0.000051909 0.000032265 3 8 0.000129987 -0.000002611 -0.000021591 4 1 -0.000047587 0.000007887 0.000058260 5 7 -0.000119279 0.000111389 -0.000091991 6 6 -0.000101989 -0.000001879 -0.000067906 7 1 -0.000053444 -0.000045774 -0.000022439 8 1 0.000029832 0.000009043 -0.000001291 9 1 -0.000061689 0.000034884 0.000005739 10 6 0.000075096 -0.000102867 -0.000126889 11 1 -0.000086244 0.000048882 0.000242364 12 1 -0.000020609 -0.000055599 0.000089249 13 1 0.000054762 0.000005310 0.000126455 14 1 -0.000058471 0.000023656 -0.000050904 15 1 0.000053275 -0.000003549 -0.000015559 16 1 0.000030609 0.000018850 -0.000046044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242364 RMS 0.000077263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604350 RMS 0.000145013 Search for a local minimum. Step number 24 out of a maximum of 74 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.14D-05 DEPred=-5.75D-06 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 2.9952D+00 4.0044D-01 Trust test= 1.98D+00 RLast= 1.33D-01 DXMaxT set to 1.78D+00 ITU= 1 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- -0.04249 0.00000 0.00124 0.00867 0.00950 Eigenvalues --- 0.01404 0.02113 0.03521 0.07025 0.07400 Eigenvalues --- 0.07580 0.07747 0.07859 0.10523 0.14219 Eigenvalues --- 0.15710 0.16023 0.16075 0.16132 0.16225 Eigenvalues --- 0.16347 0.17122 0.17655 0.20747 0.23190 Eigenvalues --- 0.28152 0.31688 0.32960 0.33728 0.33768 Eigenvalues --- 0.33831 0.33879 0.34088 0.34505 0.34631 Eigenvalues --- 0.35035 0.36958 0.37246 0.43208 0.44427 Eigenvalues --- 0.51473 0.77948 Eigenvalue 2 is 6.86D-09 Eigenvector: D22 D19 D23 D5 D20 1 -0.28639 -0.28192 -0.27010 0.26827 -0.26563 D3 D24 D21 D6 D1 1 0.26379 -0.26379 -0.25931 0.25433 0.25234 Use linear search instead of GDIIS. RFO step: Lambda=-4.24941518D-02 EMin=-4.24891838D-02 I= 1 Eig= -4.25D-02 Dot1= -2.76D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.76D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.81D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.17330584 RMS(Int)= 0.01165207 Iteration 2 RMS(Cart)= 0.01597505 RMS(Int)= 0.00226216 Iteration 3 RMS(Cart)= 0.00010215 RMS(Int)= 0.00226081 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00226081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83556 0.00023 0.00000 0.09961 0.09961 2.93517 R2 2.06496 -0.00004 0.00000 -0.04392 -0.04392 2.02104 R3 2.06729 -0.00002 0.00000 0.04600 0.04600 2.11328 R4 2.07040 0.00002 0.00000 0.00212 0.00212 2.07253 R5 2.49259 0.00009 0.00000 0.10080 0.10080 2.59338 R6 2.46826 0.00032 0.00000 -0.05394 -0.05394 2.41431 R7 1.83887 -0.00007 0.00000 0.07782 0.07782 1.91669 R8 2.79635 -0.00008 0.00000 -0.01785 -0.01785 2.77850 R9 2.78603 -0.00017 0.00000 -0.14882 -0.14882 2.63721 R10 2.05332 -0.00005 0.00000 -0.01468 -0.01468 2.03865 R11 2.06638 0.00000 0.00000 -0.00174 -0.00174 2.06464 R12 2.06497 0.00002 0.00000 0.01597 0.01597 2.08093 R13 2.05518 -0.00024 0.00000 -0.01368 -0.01368 2.04149 R14 2.06676 0.00007 0.00000 0.02569 0.02569 2.09245 R15 2.06516 0.00003 0.00000 0.02024 0.02024 2.08540 A1 1.92880 0.00007 0.00000 0.11867 0.11386 2.04266 A2 1.93955 0.00002 0.00000 -0.03815 -0.03718 1.90237 A3 1.93122 0.00005 0.00000 0.02459 0.01830 1.94952 A4 1.88583 -0.00006 0.00000 -0.10863 -0.10657 1.77926 A5 1.88508 -0.00007 0.00000 0.07239 0.06345 1.94853 A6 1.89170 -0.00001 0.00000 -0.07217 -0.07256 1.81913 A7 2.09346 -0.00018 0.00000 0.06853 0.06837 2.16182 A8 2.15959 0.00038 0.00000 -0.06985 -0.06997 2.08962 A9 2.03013 -0.00020 0.00000 0.00117 0.00103 2.03116 A10 1.95679 0.00004 0.00000 -0.17767 -0.17767 1.77912 A11 2.13386 -0.00002 0.00000 0.11275 0.11221 2.24607 A12 2.14694 0.00060 0.00000 0.09252 0.09201 2.23896 A13 2.00238 -0.00058 0.00000 -0.20515 -0.20544 1.79694 A14 1.93047 0.00000 0.00000 0.02284 0.02277 1.95324 A15 1.89702 -0.00001 0.00000 -0.02911 -0.02909 1.86793 A16 1.88813 0.00000 0.00000 0.01247 0.01228 1.90041 A17 1.91930 0.00001 0.00000 0.02205 0.02218 1.94147 A18 1.91900 0.00001 0.00000 -0.00577 -0.00603 1.91297 A19 1.90944 -0.00001 0.00000 -0.02344 -0.02355 1.88589 A20 1.94611 0.00017 0.00000 0.04341 0.04198 1.98809 A21 1.90335 -0.00007 0.00000 -0.00147 -0.00473 1.89862 A22 1.89209 -0.00021 0.00000 -0.13842 -0.14037 1.75172 A23 1.91341 0.00004 0.00000 0.08328 0.08062 1.99402 A24 1.90368 0.00002 0.00000 0.04724 0.04758 1.95126 A25 1.90470 0.00004 0.00000 -0.03825 -0.04360 1.86110 D1 0.09701 -0.00001 0.00000 0.05310 0.05703 0.15404 D2 -3.05058 0.00000 0.00000 0.02115 0.02489 -3.02570 D3 2.19052 -0.00003 0.00000 -0.02980 -0.03067 2.15985 D4 -0.95707 -0.00002 0.00000 -0.06175 -0.06281 -1.01989 D5 -1.99016 0.00000 0.00000 -0.12971 -0.13249 -2.12265 D6 1.14543 0.00002 0.00000 -0.16166 -0.16463 0.98080 D7 -0.01811 0.00001 0.00000 0.01224 0.01149 -0.00662 D8 3.12905 0.00000 0.00000 0.04214 0.04289 -3.11124 D9 3.13100 -0.00006 0.00000 -0.08063 -0.08421 3.04679 D10 -0.01309 -0.00004 0.00000 -0.02174 -0.01927 -0.03236 D11 -0.01639 -0.00005 0.00000 -0.11129 -0.11376 -0.13015 D12 3.12271 -0.00003 0.00000 -0.05240 -0.04882 3.07388 D13 -0.12801 -0.00004 0.00000 -0.02575 -0.02667 -0.15468 D14 1.98072 -0.00003 0.00000 -0.00304 -0.00421 1.97651 D15 -2.23073 -0.00005 0.00000 -0.04029 -0.04141 -2.27215 D16 3.01589 -0.00006 0.00000 -0.08049 -0.07926 2.93663 D17 -1.15856 -0.00005 0.00000 -0.05777 -0.05680 -1.21537 D18 0.91317 -0.00007 0.00000 -0.09502 -0.09400 0.81916 D19 -0.13834 -0.00007 0.00000 -0.09412 -0.09380 -0.23214 D20 1.97707 0.00005 0.00000 0.03707 0.03709 2.01417 D21 -2.23422 -0.00007 0.00000 -0.08945 -0.08545 -2.31967 D22 3.00093 -0.00006 0.00000 -0.03890 -0.04148 2.95945 D23 -1.16684 0.00006 0.00000 0.09229 0.08942 -1.07742 D24 0.90505 -0.00006 0.00000 -0.03423 -0.03312 0.87192 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.476871 0.001800 NO RMS Displacement 0.177477 0.001200 NO Predicted change in Energy=-7.842377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003542 -0.187627 -0.069477 2 6 0 -0.007605 -0.161038 1.483480 3 8 0 1.125137 -0.202308 2.257146 4 1 0 1.856164 -0.255658 1.556082 5 7 0 -1.117497 -0.055055 2.107313 6 6 0 -1.368008 -0.118621 3.554738 7 1 0 -0.491186 -0.427881 4.101878 8 1 0 -1.698758 0.875040 3.866071 9 1 0 -2.190060 -0.826596 3.743433 10 6 0 -2.399625 0.082251 1.573584 11 1 0 -2.412017 0.324413 0.520836 12 1 0 -2.995010 -0.812048 1.841551 13 1 0 -2.783281 0.913435 2.189824 14 1 0 0.940275 -0.386826 -0.545556 15 1 0 -0.622665 -1.043891 -0.423414 16 1 0 -0.485652 0.697551 -0.493710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553224 0.000000 3 O 2.582898 1.372358 0.000000 4 H 2.465619 1.867581 1.014267 0.000000 5 N 2.452084 1.277600 2.252453 3.030967 0.000000 6 C 3.875673 2.478428 2.811854 3.795878 1.470318 7 H 4.207455 2.676016 2.463010 3.467101 2.123571 8 H 4.417649 3.100032 3.423989 4.387710 2.072721 9 H 4.445047 3.211458 3.686369 4.634911 2.102987 10 C 2.923644 2.406048 3.601691 4.269219 1.395554 11 H 2.538814 2.635061 3.975383 4.430077 2.082471 12 H 3.610158 3.078411 4.185703 4.891313 2.041744 13 H 3.752754 3.059051 4.065114 4.826268 1.928631 14 H 1.069486 2.250876 2.814846 2.296288 3.373753 15 H 1.118300 2.189515 3.308848 3.268686 2.761745 16 H 1.096734 2.207937 3.312340 3.254897 2.780461 6 7 8 9 10 6 C 0.000000 7 H 1.078805 0.000000 8 H 1.092559 1.792048 0.000000 9 H 1.101183 1.781468 1.775382 0.000000 10 C 2.242666 3.208526 2.524921 2.361813 0.000000 11 H 3.238950 4.132723 3.464467 3.429171 1.080313 12 H 2.462313 3.394966 2.936871 2.065263 1.107276 13 H 2.220614 3.272427 1.996865 2.406932 1.103544 14 H 4.713016 4.863065 5.293322 5.328022 3.983180 15 H 4.151789 4.568919 4.820784 4.457191 2.900653 16 H 4.223106 4.731390 4.528887 4.814707 2.883677 11 12 13 14 15 11 H 0.000000 12 H 1.837311 0.000000 13 H 1.808398 1.772967 0.000000 14 H 3.588999 4.622289 4.799776 0.000000 15 H 2.442467 3.288136 3.915150 1.699834 0.000000 16 H 2.208940 3.745558 3.539359 1.792157 1.748238 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719110 1.000862 0.034728 2 6 0 -0.707141 -0.176998 0.002029 3 8 0 -1.073316 -1.498480 -0.052458 4 1 0 -2.085633 -1.435692 -0.055503 5 7 0 0.547065 0.065680 -0.016233 6 6 0 1.667952 -0.882743 0.060866 7 1 0 1.334723 -1.881648 0.295319 8 1 0 2.179555 -0.852449 -0.904033 9 1 0 2.374001 -0.538138 0.832452 10 6 0 1.187515 1.305229 -0.046417 11 1 0 0.532092 2.131074 -0.281951 12 1 0 1.761018 1.433158 0.892086 13 1 0 1.926519 1.127483 -0.846472 14 1 0 -2.751603 0.751380 0.159295 15 1 0 -1.521105 1.625885 0.940673 16 1 0 -1.567789 1.688927 -0.805804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8912399 3.2441337 2.0274766 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 261.2747393226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.003772 -0.000585 -0.005608 Ang= 0.78 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.158294101 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027768936 -0.017418250 0.015478829 2 6 0.039938174 0.002842883 -0.008577142 3 8 -0.009262689 -0.003549073 -0.064611347 4 1 -0.011987313 0.000901134 0.031765980 5 7 0.004348933 -0.016621074 0.036216958 6 6 0.017472727 -0.001423222 0.018652597 7 1 0.006669678 -0.000258877 0.004168363 8 1 0.003735409 -0.000230228 0.004605087 9 1 0.007109323 0.002310164 -0.002021385 10 6 -0.044211013 0.012335848 -0.015077642 11 1 -0.005122481 -0.000836394 -0.004904134 12 1 0.001419824 0.006324387 -0.012191057 13 1 -0.014368948 -0.001247900 -0.018028848 14 1 0.020602807 0.005994620 0.001686133 15 1 0.003772184 0.008153641 0.009673434 16 1 0.007652321 0.002722340 0.003164175 ------------------------------------------------------------------- Cartesian Forces: Max 0.064611347 RMS 0.017475540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078048531 RMS 0.018367337 Search for a local minimum. Step number 25 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 ITU= 0 1 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99492. Iteration 1 RMS(Cart)= 0.17389717 RMS(Int)= 0.01125792 Iteration 2 RMS(Cart)= 0.01575179 RMS(Int)= 0.00007625 Iteration 3 RMS(Cart)= 0.00010310 RMS(Int)= 0.00001134 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93517 -0.02995 -0.09910 0.00000 -0.09910 2.83607 R2 2.02104 0.01618 0.04370 0.00000 0.04370 2.06473 R3 2.11328 -0.01142 -0.04576 0.00000 -0.04576 2.06752 R4 2.07253 -0.00244 -0.00211 0.00000 -0.00211 2.07041 R5 2.59338 -0.03598 -0.10028 0.00000 -0.10028 2.49310 R6 2.41431 0.02554 0.05367 0.00000 0.05367 2.46798 R7 1.91669 -0.03064 -0.07742 0.00000 -0.07742 1.83927 R8 2.77850 0.01903 0.01776 0.00000 0.01776 2.79626 R9 2.63721 0.07805 0.14806 0.00000 0.14806 2.78528 R10 2.03865 0.00761 0.01460 0.00000 0.01460 2.05325 R11 2.06464 -0.00003 0.00174 0.00000 0.00174 2.06637 R12 2.08093 -0.00714 -0.01589 0.00000 -0.01589 2.06505 R13 2.04149 0.00465 0.01361 0.00000 0.01361 2.05511 R14 2.09245 -0.00882 -0.02556 0.00000 -0.02556 2.06689 R15 2.08540 -0.00601 -0.02013 0.00000 -0.02013 2.06526 A1 2.04266 -0.01335 -0.11328 0.00000 -0.11326 1.92940 A2 1.90237 -0.00345 0.03699 0.00000 0.03699 1.93936 A3 1.94952 -0.00058 -0.01820 0.00000 -0.01818 1.93134 A4 1.77926 0.01204 0.10603 0.00000 0.10602 1.88528 A5 1.94853 0.00193 -0.06313 0.00000 -0.06308 1.88545 A6 1.81913 0.00676 0.07219 0.00000 0.07220 1.89133 A7 2.16182 -0.01353 -0.06802 0.00000 -0.06802 2.09380 A8 2.08962 0.01530 0.06962 0.00000 0.06962 2.15923 A9 2.03116 -0.00173 -0.00103 0.00000 -0.00103 2.03013 A10 1.77912 0.02806 0.17677 0.00000 0.17677 1.95589 A11 2.24607 -0.04397 -0.11163 0.00000 -0.11163 2.13444 A12 2.23896 -0.02409 -0.09155 0.00000 -0.09154 2.14741 A13 1.79694 0.06807 0.20440 0.00000 0.20440 2.00134 A14 1.95324 -0.00182 -0.02265 0.00000 -0.02265 1.93059 A15 1.86793 0.00668 0.02894 0.00000 0.02894 1.89687 A16 1.90041 -0.00159 -0.01222 0.00000 -0.01222 1.88819 A17 1.94147 -0.00436 -0.02206 0.00000 -0.02206 1.91941 A18 1.91297 0.00007 0.00600 0.00000 0.00600 1.91897 A19 1.88589 0.00125 0.02343 0.00000 0.02343 1.90932 A20 1.98809 -0.00210 -0.04176 0.00000 -0.04176 1.94633 A21 1.89862 0.00629 0.00471 0.00000 0.00473 1.90334 A22 1.75172 0.03397 0.13965 0.00000 0.13966 1.89139 A23 1.99402 -0.01088 -0.08021 0.00000 -0.08019 1.91383 A24 1.95126 -0.01551 -0.04733 0.00000 -0.04734 1.90392 A25 1.86110 -0.00669 0.04338 0.00000 0.04341 1.90451 D1 0.15404 -0.00556 -0.05674 0.00000 -0.05676 0.09728 D2 -3.02570 -0.00432 -0.02476 0.00000 -0.02478 -3.05048 D3 2.15985 -0.00087 0.03051 0.00000 0.03052 2.19036 D4 -1.01989 0.00037 0.06249 0.00000 0.06250 -0.95739 D5 -2.12265 0.00496 0.13181 0.00000 0.13183 -1.99082 D6 0.98080 0.00620 0.16379 0.00000 0.16381 1.14462 D7 -0.00662 0.00039 -0.01143 0.00000 -0.01143 -0.01804 D8 -3.11124 -0.00118 -0.04268 0.00000 -0.04268 3.12926 D9 3.04679 0.00282 0.08378 0.00000 0.08380 3.13059 D10 -0.03236 0.00037 0.01917 0.00000 0.01916 -0.01320 D11 -0.13015 0.00368 0.11318 0.00000 0.11320 -0.01695 D12 3.07388 0.00123 0.04857 0.00000 0.04855 3.12244 D13 -0.15468 -0.00001 0.02653 0.00000 0.02654 -0.12814 D14 1.97651 -0.00207 0.00419 0.00000 0.00420 1.98071 D15 -2.27215 0.00216 0.04120 0.00000 0.04121 -2.23094 D16 2.93663 0.00022 0.07886 0.00000 0.07885 3.01548 D17 -1.21537 -0.00184 0.05652 0.00000 0.05651 -1.15886 D18 0.81916 0.00238 0.09352 0.00000 0.09352 0.91268 D19 -0.23214 0.00405 0.09333 0.00000 0.09333 -0.13881 D20 2.01417 -0.00701 -0.03691 0.00000 -0.03691 1.97726 D21 -2.31967 0.00258 0.08501 0.00000 0.08499 -2.23467 D22 2.95945 0.00463 0.04127 0.00000 0.04128 3.00073 D23 -1.07742 -0.00643 -0.08897 0.00000 -0.08895 -1.16638 D24 0.87192 0.00317 0.03295 0.00000 0.03295 0.90487 Item Value Threshold Converged? Maximum Force 0.078049 0.000450 NO RMS Force 0.018367 0.000300 NO Maximum Displacement 0.474234 0.001800 NO RMS Displacement 0.176585 0.001200 NO Predicted change in Energy=-2.236970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021778 -0.173330 -0.028400 2 6 0 -0.092941 -0.177853 1.470686 3 8 0 1.012889 -0.282128 2.182581 4 1 0 1.803108 -0.365197 1.620476 5 7 0 -1.207477 -0.076152 2.143814 6 6 0 -1.242490 -0.097810 3.622959 7 1 0 -0.261487 -0.334932 4.025402 8 1 0 -1.565403 0.883960 3.980098 9 1 0 -1.966613 -0.854024 3.935923 10 6 0 -2.524814 0.071337 1.499400 11 1 0 -2.429403 0.222614 0.426691 12 1 0 -3.119442 -0.826023 1.692919 13 1 0 -3.028310 0.936071 1.938870 14 1 0 1.000593 -0.362274 -0.364338 15 1 0 -0.666868 -0.946673 -0.455973 16 1 0 -0.335808 0.797555 -0.427328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500781 0.000000 3 O 2.443524 1.319290 0.000000 4 H 2.466944 1.911161 0.973298 0.000000 5 N 2.476659 1.305999 2.230236 3.069373 0.000000 6 C 3.850749 2.441342 2.682424 3.654737 1.479719 7 H 4.064098 2.565084 2.241163 3.169722 2.121848 8 H 4.423652 3.097215 3.352375 4.298264 2.102824 9 H 4.467839 3.169424 3.504098 4.450960 2.095956 10 C 2.942656 2.444775 3.620361 4.351566 1.473906 11 H 2.482043 2.590242 3.897087 4.436754 2.128585 12 H 3.603397 3.103098 4.196635 4.944603 2.102670 13 H 3.760340 3.174337 4.227847 5.013708 2.093330 14 H 1.092610 2.144094 2.548210 2.140917 3.353843 15 H 1.094084 2.152322 3.197682 3.278801 2.794451 16 H 1.095616 2.147757 3.129908 3.181266 2.852006 6 7 8 9 10 6 C 0.000000 7 H 1.086533 0.000000 8 H 1.093478 1.785482 0.000000 9 H 1.092776 1.784633 1.784239 0.000000 10 C 2.486457 3.415902 2.781131 2.665432 0.000000 11 H 3.424553 4.238094 3.716259 3.699735 1.087517 12 H 2.788960 3.721499 3.251195 2.522076 1.093749 13 H 2.663498 3.691121 2.511857 2.884417 1.092890 14 H 4.582565 4.567649 5.197265 5.247702 4.011238 15 H 4.205901 4.541067 4.882347 4.581122 2.883017 16 H 4.246008 4.595091 4.576547 4.942186 3.005232 11 12 13 14 15 11 H 0.000000 12 H 1.783011 0.000000 13 H 1.776062 1.781509 0.000000 14 H 3.568289 4.628397 4.818975 0.000000 15 H 2.291911 3.263037 3.854401 1.769279 0.000000 16 H 2.333033 3.857469 3.587150 1.770632 1.775599 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698041 0.960226 0.008450 2 6 0 -0.677366 -0.140011 0.001670 3 8 0 -1.067101 -1.400349 -0.011794 4 1 0 -2.036781 -1.483337 0.000145 5 7 0 0.612064 0.067362 0.001672 6 6 0 1.591207 -1.042052 0.008637 7 1 0 1.087998 -1.995559 0.143393 8 1 0 2.133340 -1.036726 -0.940972 9 1 0 2.293490 -0.871968 0.828411 10 6 0 1.209241 1.414836 -0.007926 11 1 0 0.454951 2.184369 -0.154755 12 1 0 1.726423 1.582949 0.941046 13 1 0 1.934081 1.464498 -0.824349 14 1 0 -2.705707 0.547932 0.100201 15 1 0 -1.534668 1.644289 0.846535 16 1 0 -1.651010 1.536814 -0.921985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7151492 3.3414098 2.0310281 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.9151779486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000001 -0.000056 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.003765 0.000585 0.005552 Ang= -0.77 deg. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189312275 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030361 -0.000187969 -0.000033445 2 6 0.000225845 0.000064563 -0.000008958 3 8 0.000082679 -0.000014529 -0.000368392 4 1 -0.000155536 0.000017466 0.000218768 5 7 -0.000137266 0.000036775 0.000085705 6 6 -0.000032503 -0.000004719 -0.000028009 7 1 -0.000013852 -0.000044583 -0.000009380 8 1 0.000045144 0.000012048 0.000013906 9 1 -0.000036789 0.000046148 -0.000017252 10 6 -0.000093522 -0.000045840 -0.000157351 11 1 -0.000111074 0.000040737 0.000217177 12 1 -0.000003359 -0.000025147 0.000037383 13 1 0.000012870 -0.000015368 0.000051021 14 1 0.000041450 0.000054586 -0.000016303 15 1 0.000075030 0.000039767 0.000040188 16 1 0.000070523 0.000026065 -0.000025058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368392 RMS 0.000098685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549765 RMS 0.000139108 Search for a local minimum. Step number 26 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 26 ITU= 0 0 1 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00052 0.00000 0.00209 0.01043 0.01250 Eigenvalues --- 0.01693 0.03400 0.06705 0.07001 0.07417 Eigenvalues --- 0.07556 0.07852 0.07901 0.13582 0.15618 Eigenvalues --- 0.15766 0.15856 0.16020 0.16077 0.16393 Eigenvalues --- 0.16748 0.17113 0.18234 0.21426 0.25463 Eigenvalues --- 0.28591 0.30826 0.32953 0.33718 0.33731 Eigenvalues --- 0.33832 0.33870 0.34070 0.34286 0.34790 Eigenvalues --- 0.35317 0.36976 0.38460 0.43720 0.48421 Eigenvalues --- 0.54865 0.77623 RFO step: Lambda=-5.17515923D-04 EMin=-5.15283729D-04 I= 1 Eig= -5.15D-04 Dot1= 2.00D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.00D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.32D-04. Quartic linear search produced a step of -0.04460. Iteration 1 RMS(Cart)= 0.09042604 RMS(Int)= 0.00523715 Iteration 2 RMS(Cart)= 0.00573452 RMS(Int)= 0.00014435 Iteration 3 RMS(Cart)= 0.00002256 RMS(Int)= 0.00014351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83607 0.00004 -0.00002 -0.00705 -0.00707 2.82900 R2 2.06473 0.00004 0.00001 0.00045 0.00046 2.06519 R3 2.06752 -0.00009 -0.00001 -0.00149 -0.00150 2.06602 R4 2.07041 0.00001 0.00000 0.00180 0.00180 2.07222 R5 2.49310 -0.00014 -0.00002 0.00952 0.00950 2.50259 R6 2.46798 0.00042 0.00001 0.00056 0.00057 2.46856 R7 1.83927 -0.00026 -0.00002 -0.00705 -0.00707 1.83220 R8 2.79626 -0.00004 0.00000 -0.00237 -0.00236 2.79390 R9 2.78528 0.00011 0.00003 -0.00177 -0.00174 2.78354 R10 2.05325 -0.00001 0.00000 0.00168 0.00168 2.05493 R11 2.06637 0.00000 0.00000 0.00188 0.00188 2.06825 R12 2.06505 -0.00001 0.00000 -0.00208 -0.00209 2.06296 R13 2.05511 -0.00022 0.00000 0.00757 0.00758 2.06269 R14 2.06689 0.00003 -0.00001 -0.00146 -0.00147 2.06542 R15 2.06526 0.00000 0.00000 0.00010 0.00010 2.06536 A1 1.92940 -0.00002 -0.00003 -0.00642 -0.00646 1.92294 A2 1.93936 0.00001 0.00001 -0.00094 -0.00094 1.93842 A3 1.93134 0.00004 -0.00001 -0.00091 -0.00092 1.93042 A4 1.88528 0.00001 0.00002 0.00027 0.00028 1.88555 A5 1.88545 -0.00006 -0.00002 0.00254 0.00252 1.88797 A6 1.89133 0.00003 0.00002 0.00581 0.00583 1.89716 A7 2.09380 -0.00026 -0.00002 -0.00820 -0.00829 2.08552 A8 2.15923 0.00047 0.00002 -0.01780 -0.01786 2.14137 A9 2.03013 -0.00021 0.00000 0.02588 0.02580 2.05593 A10 1.95589 0.00017 0.00004 0.00104 0.00109 1.95697 A11 2.13444 -0.00021 -0.00003 0.00453 0.00392 2.13836 A12 2.14741 0.00055 -0.00002 -0.00634 -0.00691 2.14050 A13 2.00134 -0.00034 0.00005 0.00169 0.00117 2.00250 A14 1.93059 -0.00001 -0.00001 0.00243 0.00241 1.93299 A15 1.89687 0.00002 0.00001 0.00980 0.00980 1.90667 A16 1.88819 -0.00002 0.00000 -0.01045 -0.01044 1.87775 A17 1.91941 0.00000 0.00000 -0.00168 -0.00171 1.91770 A18 1.91897 0.00001 0.00000 0.00055 0.00054 1.91952 A19 1.90932 0.00000 0.00001 -0.00070 -0.00067 1.90865 A20 1.94633 0.00018 -0.00001 -0.00777 -0.00778 1.93855 A21 1.90334 -0.00005 0.00000 0.01007 0.01008 1.91343 A22 1.89139 -0.00009 0.00003 -0.00269 -0.00268 1.88871 A23 1.91383 0.00000 -0.00002 -0.00066 -0.00066 1.91317 A24 1.90392 -0.00004 -0.00001 0.00151 0.00148 1.90540 A25 1.90451 0.00001 0.00001 -0.00040 -0.00039 1.90412 D1 0.09728 -0.00004 -0.00001 0.18999 0.18986 0.28714 D2 -3.05048 -0.00002 0.00000 0.16631 0.16642 -2.88405 D3 2.19036 -0.00004 0.00001 0.18546 0.18536 2.37573 D4 -0.95739 -0.00002 0.00001 0.16179 0.16192 -0.79546 D5 -1.99082 0.00003 0.00003 0.19156 0.19147 -1.79935 D6 1.14462 0.00005 0.00004 0.16788 0.16803 1.31264 D7 -0.01804 0.00001 0.00000 -0.02868 -0.02885 -0.04690 D8 3.12926 -0.00001 -0.00001 -0.00657 -0.00641 3.12285 D9 3.13059 -0.00005 0.00002 0.05239 0.05246 -3.10013 D10 -0.01320 -0.00004 0.00000 -0.01389 -0.01375 -0.02695 D11 -0.01695 -0.00003 0.00003 0.02940 0.02929 0.01234 D12 3.12244 -0.00002 0.00001 -0.03688 -0.03692 3.08552 D13 -0.12814 -0.00005 0.00001 -0.19092 -0.19104 -0.31918 D14 1.98071 -0.00004 0.00000 -0.18522 -0.18531 1.79540 D15 -2.23094 -0.00005 0.00001 -0.18647 -0.18659 -2.41753 D16 3.01548 -0.00006 0.00002 -0.12977 -0.12965 2.88583 D17 -1.15886 -0.00005 0.00001 -0.12407 -0.12392 -1.28277 D18 0.91268 -0.00006 0.00002 -0.12533 -0.12520 0.78748 D19 -0.13881 -0.00006 0.00002 0.00409 0.00403 -0.13478 D20 1.97726 0.00002 -0.00001 0.00503 0.00492 1.98218 D21 -2.23467 -0.00006 0.00002 0.00872 0.00863 -2.22604 D22 3.00073 -0.00004 0.00001 -0.05755 -0.05743 2.94331 D23 -1.16638 0.00003 -0.00002 -0.05661 -0.05654 -1.22292 D24 0.90487 -0.00005 0.00001 -0.05292 -0.05282 0.85205 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.229886 0.001800 NO RMS Displacement 0.090421 0.001200 NO Predicted change in Energy=-1.123174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035610 -0.155953 -0.016287 2 6 0 -0.085644 -0.178588 1.479747 3 8 0 1.043920 -0.229980 2.169135 4 1 0 1.821146 -0.290331 1.592665 5 7 0 -1.205652 -0.117153 2.149252 6 6 0 -1.247802 -0.088192 3.626836 7 1 0 -0.308584 -0.441158 4.046084 8 1 0 -1.443752 0.935058 3.962140 9 1 0 -2.065927 -0.736566 3.946255 10 6 0 -2.517693 0.013262 1.492571 11 1 0 -2.404649 0.185203 0.420616 12 1 0 -3.103384 -0.894430 1.658851 13 1 0 -3.040330 0.862899 1.939209 14 1 0 0.949294 -0.475992 -0.365382 15 1 0 -0.782085 -0.830168 -0.444642 16 1 0 -0.219492 0.857229 -0.393270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497041 0.000000 3 O 2.438633 1.324316 0.000000 4 H 2.460554 1.913396 0.969556 0.000000 5 N 2.461719 1.306303 2.252488 3.082415 0.000000 6 C 3.840096 2.443107 2.719741 3.687432 1.478469 7 H 4.081508 2.589350 2.323102 3.252347 2.123130 8 H 4.359019 3.040878 3.280350 4.216106 2.109598 9 H 4.490104 3.211934 3.617449 4.565944 2.086376 10 C 2.909643 2.439637 3.633455 4.350599 1.472986 11 H 2.433027 2.575245 3.888744 4.411029 2.125369 12 H 3.572488 3.106648 4.231077 4.961886 2.108564 13 H 3.726979 3.166381 4.234189 5.008391 2.090613 14 H 1.092853 2.136363 2.548185 2.151405 3.331057 15 H 1.093288 2.147757 3.244434 3.349456 2.723249 16 H 1.096570 2.144533 3.056820 3.070021 2.895919 6 7 8 9 10 6 C 0.000000 7 H 1.087421 0.000000 8 H 1.094470 1.785952 0.000000 9 H 1.091671 1.784794 1.783727 0.000000 10 C 2.485558 3.406918 2.846371 2.605167 0.000000 11 H 3.419486 4.234364 3.745396 3.659852 1.091526 12 H 2.822440 3.703410 3.377357 2.516635 1.092972 13 H 2.639283 3.688079 2.578084 2.745174 1.092941 14 H 4.573338 4.587428 5.142487 5.267795 3.963755 15 H 4.164655 4.532345 4.793073 4.575695 2.734319 16 H 4.255877 4.626187 4.524872 4.978050 3.090373 11 12 13 14 15 11 H 0.000000 12 H 1.785235 0.000000 13 H 1.780305 1.780670 0.000000 14 H 3.507693 4.549374 4.798007 0.000000 15 H 2.100563 3.133248 3.694441 1.769010 0.000000 16 H 2.426715 3.949221 3.660276 1.773222 1.779455 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664362 0.983743 -0.002165 2 6 0 -0.675809 -0.140321 0.017198 3 8 0 -1.110145 -1.391060 -0.011363 4 1 0 -2.078325 -1.441738 -0.001433 5 7 0 0.615612 0.055947 0.029074 6 6 0 1.588924 -1.056470 -0.003493 7 1 0 1.114483 -1.992066 0.282954 8 1 0 2.003853 -1.143323 -1.012530 9 1 0 2.389986 -0.814495 0.697574 10 6 0 1.215224 1.400829 -0.008945 11 1 0 0.455169 2.164571 -0.183427 12 1 0 1.727008 1.601534 0.935715 13 1 0 1.943954 1.427092 -0.823060 14 1 0 -2.660849 0.613772 0.251727 15 1 0 -1.395187 1.756262 0.723121 16 1 0 -1.712081 1.438558 -0.998826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7138261 3.3405839 2.0307717 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.8571983388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.65D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.005830 -0.003996 0.006530 Ang= 1.10 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.188673379 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001459029 -0.003286804 -0.001866854 2 6 0.003192740 0.001651715 -0.001230022 3 8 -0.011540621 0.000585921 0.003819702 4 1 0.002273502 -0.000274820 -0.002382921 5 7 0.004272378 0.001691963 0.002389965 6 6 0.000124208 -0.001438595 0.000590425 7 1 0.000438016 -0.000197679 -0.000470157 8 1 0.000161567 -0.000181989 -0.000631996 9 1 0.000199556 -0.000189762 0.000937700 10 6 -0.000508301 0.001372370 -0.003763761 11 1 -0.002039400 0.000324758 0.003726669 12 1 0.000400299 -0.000749831 0.000707003 13 1 -0.000030319 0.000070791 -0.000214242 14 1 0.000083566 0.000117092 -0.000749599 15 1 0.001644842 0.000479994 -0.001144984 16 1 -0.000131062 0.000024876 0.000283075 ------------------------------------------------------------------- Cartesian Forces: Max 0.011540621 RMS 0.002334893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012759054 RMS 0.002838627 Search for a local minimum. Step number 27 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 ITU= 0 0 0 1 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98275. Iteration 1 RMS(Cart)= 0.08886886 RMS(Int)= 0.00504249 Iteration 2 RMS(Cart)= 0.00553632 RMS(Int)= 0.00001496 Iteration 3 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000243 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82900 0.00354 0.00695 0.00000 0.00695 2.83594 R2 2.06519 0.00028 -0.00045 0.00000 -0.00045 2.06474 R3 2.06602 -0.00097 0.00148 0.00000 0.00148 2.06749 R4 2.07222 -0.00005 -0.00177 0.00000 -0.00177 2.07045 R5 2.50259 -0.00717 -0.00933 0.00000 -0.00933 2.49326 R6 2.46856 -0.00088 -0.00056 0.00000 -0.00056 2.46799 R7 1.83220 0.00326 0.00695 0.00000 0.00695 1.83914 R8 2.79390 0.00036 0.00232 0.00000 0.00232 2.79622 R9 2.78354 0.00183 0.00171 0.00000 0.00171 2.78525 R10 2.05493 0.00026 -0.00165 0.00000 -0.00165 2.05328 R11 2.06825 -0.00039 -0.00184 0.00000 -0.00184 2.06641 R12 2.06296 0.00024 0.00205 0.00000 0.00205 2.06501 R13 2.06269 -0.00382 -0.00745 0.00000 -0.00745 2.05524 R14 2.06542 0.00052 0.00144 0.00000 0.00144 2.06686 R15 2.06536 -0.00002 -0.00009 0.00000 -0.00009 2.06526 A1 1.92294 0.00059 0.00634 0.00000 0.00634 1.92929 A2 1.93842 0.00246 0.00092 0.00000 0.00092 1.93934 A3 1.93042 -0.00099 0.00091 0.00000 0.00091 1.93132 A4 1.88555 -0.00139 -0.00027 0.00000 -0.00027 1.88528 A5 1.88797 -0.00025 -0.00248 0.00000 -0.00248 1.88550 A6 1.89716 -0.00051 -0.00573 0.00000 -0.00573 1.89143 A7 2.08552 0.00141 0.00815 0.00000 0.00815 2.09366 A8 2.14137 0.01136 0.01755 0.00000 0.01755 2.15893 A9 2.05593 -0.01276 -0.02535 0.00000 -0.02535 2.03058 A10 1.95697 -0.00102 -0.00107 0.00000 -0.00107 1.95591 A11 2.13836 -0.00623 -0.00385 0.00000 -0.00384 2.13451 A12 2.14050 0.00709 0.00680 0.00000 0.00681 2.14730 A13 2.00250 -0.00083 -0.00115 0.00000 -0.00114 2.00137 A14 1.93299 -0.00113 -0.00237 0.00000 -0.00237 1.93063 A15 1.90667 -0.00084 -0.00963 0.00000 -0.00963 1.89704 A16 1.87775 0.00172 0.01026 0.00000 0.01026 1.88801 A17 1.91770 0.00053 0.00168 0.00000 0.00168 1.91938 A18 1.91952 -0.00026 -0.00053 0.00000 -0.00053 1.91898 A19 1.90865 0.00000 0.00066 0.00000 0.00066 1.90931 A20 1.93855 0.00285 0.00764 0.00000 0.00764 1.94619 A21 1.91343 -0.00184 -0.00991 0.00000 -0.00991 1.90352 A22 1.88871 -0.00017 0.00263 0.00000 0.00263 1.89134 A23 1.91317 0.00000 0.00065 0.00000 0.00065 1.91382 A24 1.90540 -0.00122 -0.00146 0.00000 -0.00146 1.90395 A25 1.90412 0.00034 0.00038 0.00000 0.00038 1.90450 D1 0.28714 -0.00075 -0.18659 0.00000 -0.18658 0.10055 D2 -2.88405 -0.00040 -0.16355 0.00000 -0.16355 -3.04761 D3 2.37573 -0.00052 -0.18216 0.00000 -0.18216 2.19356 D4 -0.79546 -0.00017 -0.15913 0.00000 -0.15913 -0.95460 D5 -1.79935 -0.00019 -0.18816 0.00000 -0.18816 -1.98751 D6 1.31264 0.00017 -0.16513 0.00000 -0.16513 1.14751 D7 -0.04690 0.00030 0.02836 0.00000 0.02836 -0.01854 D8 3.12285 -0.00043 0.00630 0.00000 0.00630 3.12915 D9 -3.10013 -0.00151 -0.05156 0.00000 -0.05156 3.13150 D10 -0.02695 -0.00108 0.01351 0.00000 0.01351 -0.01344 D11 0.01234 -0.00094 -0.02879 0.00000 -0.02878 -0.01644 D12 3.08552 -0.00051 0.03628 0.00000 0.03628 3.12180 D13 -0.31918 0.00065 0.18774 0.00000 0.18774 -0.13144 D14 1.79540 0.00003 0.18211 0.00000 0.18211 1.97751 D15 -2.41753 0.00055 0.18337 0.00000 0.18337 -2.23416 D16 2.88583 -0.00006 0.12741 0.00000 0.12741 3.01324 D17 -1.28277 -0.00067 0.12178 0.00000 0.12178 -1.16100 D18 0.78748 -0.00016 0.12304 0.00000 0.12304 0.91052 D19 -0.13478 -0.00043 -0.00396 0.00000 -0.00396 -0.13874 D20 1.98218 0.00019 -0.00483 0.00000 -0.00483 1.97735 D21 -2.22604 -0.00055 -0.00849 0.00000 -0.00848 -2.23452 D22 2.94331 -0.00027 0.05644 0.00000 0.05643 2.99974 D23 -1.22292 0.00036 0.05557 0.00000 0.05556 -1.16735 D24 0.85205 -0.00038 0.05191 0.00000 0.05191 0.90396 Item Value Threshold Converged? Maximum Force 0.012759 0.000450 NO RMS Force 0.002839 0.000300 NO Maximum Displacement 0.225985 0.001800 NO RMS Displacement 0.088864 0.001200 NO Predicted change in Energy=-4.223478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022004 -0.173026 -0.028196 2 6 0 -0.092821 -0.177868 1.470841 3 8 0 1.013441 -0.281241 2.182357 4 1 0 1.803445 -0.363905 1.620003 5 7 0 -1.207467 -0.076861 2.143901 6 6 0 -1.242584 -0.097636 3.623035 7 1 0 -0.262146 -0.336796 4.025692 8 1 0 -1.563338 0.884994 3.979807 9 1 0 -1.968424 -0.852096 3.936188 10 6 0 -2.524716 0.070323 1.499275 11 1 0 -2.428997 0.221948 0.426572 12 1 0 -3.119192 -0.827221 1.692329 13 1 0 -3.028547 0.934802 1.938867 14 1 0 0.999883 -0.364258 -0.364323 15 1 0 -0.668938 -0.944768 -0.455842 16 1 0 -0.333840 0.798748 -0.426724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500717 0.000000 3 O 2.443441 1.319377 0.000000 4 H 2.466832 1.911199 0.973233 0.000000 5 N 2.476403 1.306005 2.230624 3.069602 0.000000 6 C 3.850583 2.441379 2.683078 3.655315 1.479697 7 H 4.064295 2.565383 2.242340 3.170921 2.121871 8 H 4.422579 3.096289 3.351226 4.296935 2.102941 9 H 4.468336 3.170238 3.506182 4.453093 2.095791 10 C 2.942101 2.444693 3.620602 4.351564 1.473890 11 H 2.481216 2.589994 3.896968 4.436335 2.128530 12 H 3.602881 3.103166 4.197247 4.944922 2.102772 13 H 3.759777 3.174205 4.227968 5.013628 2.093283 14 H 1.092614 2.143961 2.548069 2.140855 3.353532 15 H 1.094070 2.152244 3.198556 3.280123 2.793195 16 H 1.095633 2.147702 3.128714 3.179441 2.852723 6 7 8 9 10 6 C 0.000000 7 H 1.086548 0.000000 8 H 1.093495 1.785491 0.000000 9 H 1.092757 1.784636 1.784230 0.000000 10 C 2.486449 3.415809 2.782260 2.664369 0.000000 11 H 3.424483 4.238053 3.716782 3.699067 1.087586 12 H 2.789549 3.721265 3.253447 2.521863 1.093735 13 H 2.663084 3.691175 2.512917 2.882040 1.092891 14 H 4.582442 4.567899 5.196364 5.248164 4.010569 15 H 4.205228 4.540843 4.880877 4.581177 2.880418 16 H 4.246159 4.595499 4.575655 4.942889 3.006662 11 12 13 14 15 11 H 0.000000 12 H 1.783049 0.000000 13 H 1.776136 1.781495 0.000000 14 H 3.567404 4.627195 4.818765 0.000000 15 H 2.288600 3.260706 3.851645 1.769274 0.000000 16 H 2.334630 3.859061 3.588312 1.770676 1.775665 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697473 0.960637 0.008266 2 6 0 -0.677339 -0.140016 0.001937 3 8 0 -1.067845 -1.400204 -0.011782 4 1 0 -2.037508 -1.482633 0.000122 5 7 0 0.612127 0.067169 0.002144 6 6 0 1.591179 -1.042300 0.008424 7 1 0 1.088253 -1.995594 0.145841 8 1 0 2.131192 -1.038545 -0.942419 9 1 0 2.295300 -0.870912 0.826322 10 6 0 1.209348 1.414602 -0.007942 11 1 0 0.454960 2.184045 -0.155251 12 1 0 1.726434 1.583276 0.940967 13 1 0 1.934259 1.463859 -0.824329 14 1 0 -2.705100 0.548876 0.102843 15 1 0 -1.532236 1.646391 0.844584 16 1 0 -1.651973 1.535155 -0.923544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7150999 3.3413873 2.0310109 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.9136743335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 -0.000069 0.000112 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.005729 0.003928 -0.006418 Ang= -1.08 deg. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189312461 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055234 -0.000240568 -0.000062981 2 6 0.000278483 0.000087201 -0.000023725 3 8 -0.000121844 0.000006721 -0.000299542 4 1 -0.000114624 0.000011428 0.000176696 5 7 -0.000058511 0.000061359 0.000129326 6 6 -0.000028206 -0.000032702 -0.000020485 7 1 -0.000006427 -0.000047668 -0.000018718 8 1 0.000047545 0.000010286 0.000003352 9 1 -0.000034393 0.000043309 -0.000001914 10 6 -0.000095584 -0.000024907 -0.000221304 11 1 -0.000138897 0.000045980 0.000273335 12 1 0.000003715 -0.000037410 0.000048906 13 1 0.000011887 -0.000013970 0.000046722 14 1 0.000038952 0.000054754 -0.000030080 15 1 0.000096098 0.000049131 0.000020862 16 1 0.000066571 0.000027056 -0.000020451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299542 RMS 0.000103911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000639992 RMS 0.000165122 Search for a local minimum. Step number 28 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 28 ITU= 0 0 0 0 1 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00063 0.00000 0.00103 0.00713 0.01098 Eigenvalues --- 0.01629 0.02849 0.04717 0.07105 0.07407 Eigenvalues --- 0.07555 0.07914 0.07917 0.11379 0.14407 Eigenvalues --- 0.15697 0.15852 0.16013 0.16177 0.16372 Eigenvalues --- 0.16642 0.17532 0.17674 0.21465 0.23986 Eigenvalues --- 0.26982 0.31866 0.33627 0.33745 0.33818 Eigenvalues --- 0.33842 0.33949 0.34014 0.34697 0.34800 Eigenvalues --- 0.35821 0.37641 0.38471 0.43911 0.51170 Eigenvalues --- 0.54588 0.87833 RFO step: Lambda=-6.57625323D-04 EMin=-6.32978803D-04 I= 1 Eig= -6.33D-04 Dot1= -7.62D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.62D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.11D-05. Quartic linear search produced a step of -0.00316. Iteration 1 RMS(Cart)= 0.11108743 RMS(Int)= 0.00791805 Iteration 2 RMS(Cart)= 0.00837195 RMS(Int)= 0.00016996 Iteration 3 RMS(Cart)= 0.00004283 RMS(Int)= 0.00016681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83594 0.00010 0.00000 -0.02577 -0.02577 2.81017 R2 2.06474 0.00004 0.00000 0.00591 0.00591 2.07065 R3 2.06749 -0.00010 0.00000 -0.00831 -0.00831 2.05918 R4 2.07045 0.00001 0.00000 -0.00521 -0.00521 2.06523 R5 2.49326 -0.00026 0.00000 0.01443 0.01443 2.50769 R6 2.46799 0.00038 0.00000 -0.03861 -0.03861 2.42938 R7 1.83914 -0.00020 0.00000 -0.00649 -0.00649 1.83265 R8 2.79622 -0.00004 0.00000 -0.00425 -0.00425 2.79197 R9 2.78525 0.00013 0.00000 -0.00442 -0.00442 2.78083 R10 2.05328 0.00000 0.00000 0.00476 0.00476 2.05804 R11 2.06641 0.00000 0.00000 0.00298 0.00298 2.06938 R12 2.06501 -0.00001 0.00000 -0.00297 -0.00297 2.06204 R13 2.05524 -0.00027 0.00000 0.01065 0.01065 2.06589 R14 2.06686 0.00004 0.00000 -0.00463 -0.00463 2.06223 R15 2.06526 0.00000 0.00000 -0.00169 -0.00169 2.06358 A1 1.92929 0.00000 0.00000 -0.01019 -0.01032 1.91897 A2 1.93934 0.00004 0.00000 0.00153 0.00139 1.94073 A3 1.93132 0.00002 0.00000 -0.01382 -0.01382 1.91750 A4 1.88528 -0.00001 0.00000 -0.04096 -0.04124 1.84404 A5 1.88550 -0.00007 0.00000 0.05680 0.05681 1.94231 A6 1.89143 0.00002 0.00000 0.00794 0.00793 1.89937 A7 2.09366 -0.00021 0.00000 -0.04113 -0.04118 2.05248 A8 2.15893 0.00063 0.00000 0.01522 0.01517 2.17409 A9 2.03058 -0.00042 0.00000 0.02580 0.02574 2.05632 A10 1.95591 0.00015 0.00000 -0.03711 -0.03711 1.91880 A11 2.13451 -0.00030 0.00000 -0.02095 -0.02126 2.11325 A12 2.14730 0.00064 0.00000 0.01581 0.01546 2.16276 A13 2.00137 -0.00034 0.00000 0.00527 0.00494 2.00630 A14 1.93063 -0.00003 0.00000 0.00981 0.00977 1.94040 A15 1.89704 0.00001 0.00000 0.00546 0.00541 1.90246 A16 1.88801 0.00001 0.00000 0.00850 0.00848 1.89649 A17 1.91938 0.00001 0.00000 -0.00126 -0.00131 1.91807 A18 1.91898 0.00001 0.00000 -0.01600 -0.01601 1.90297 A19 1.90931 0.00000 0.00000 -0.00629 -0.00632 1.90299 A20 1.94619 0.00022 0.00000 0.00064 0.00063 1.94683 A21 1.90352 -0.00008 0.00000 0.00278 0.00275 1.90626 A22 1.89134 -0.00009 0.00000 0.01791 0.01790 1.90924 A23 1.91382 0.00000 0.00000 0.01170 0.01167 1.92549 A24 1.90395 -0.00005 0.00000 -0.02191 -0.02189 1.88205 A25 1.90450 0.00001 0.00000 -0.01141 -0.01144 1.89306 D1 0.10055 -0.00005 -0.00001 0.06438 0.06413 0.16468 D2 -3.04761 -0.00002 -0.00001 0.04422 0.04422 -3.00339 D3 2.19356 -0.00004 -0.00001 0.00721 0.00719 2.20075 D4 -0.95460 -0.00002 -0.00001 -0.01295 -0.01272 -0.96732 D5 -1.98751 0.00002 -0.00001 0.00899 0.00886 -1.97865 D6 1.14751 0.00005 -0.00001 -0.01117 -0.01105 1.13646 D7 -0.01854 0.00001 0.00000 0.04408 0.04417 0.02563 D8 3.12915 -0.00002 0.00000 0.06282 0.06273 -3.09131 D9 3.13150 -0.00007 0.00000 -0.06675 -0.06644 3.06505 D10 -0.01344 -0.00005 0.00000 -0.01608 -0.01592 -0.02937 D11 -0.01644 -0.00005 0.00000 -0.08647 -0.08663 -0.10307 D12 3.12180 -0.00003 0.00000 -0.03580 -0.03611 3.08570 D13 -0.13144 -0.00004 0.00001 -0.15895 -0.15921 -0.29065 D14 1.97751 -0.00004 0.00001 -0.15094 -0.15117 1.82634 D15 -2.23416 -0.00004 0.00001 -0.15059 -0.15083 -2.38499 D16 3.01324 -0.00006 0.00001 -0.20572 -0.20547 2.80777 D17 -1.16100 -0.00006 0.00001 -0.19771 -0.19743 -1.35843 D18 0.91052 -0.00006 0.00001 -0.19736 -0.19709 0.71343 D19 -0.13874 -0.00006 0.00000 -0.17861 -0.17892 -0.31767 D20 1.97735 0.00002 0.00000 -0.16168 -0.16197 1.81538 D21 -2.23452 -0.00007 0.00000 -0.16350 -0.16377 -2.39829 D22 2.99974 -0.00005 0.00000 -0.13153 -0.13125 2.86849 D23 -1.16735 0.00004 0.00000 -0.11460 -0.11430 -1.28166 D24 0.90396 -0.00005 0.00000 -0.11642 -0.11610 0.78786 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.353624 0.001800 NO RMS Displacement 0.111781 0.001200 NO Predicted change in Energy=-1.909583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012614 -0.208231 -0.005643 2 6 0 -0.111772 -0.157636 1.477263 3 8 0 1.018868 -0.198554 2.170763 4 1 0 1.776422 -0.235111 1.566376 5 7 0 -1.213184 -0.049205 2.131350 6 6 0 -1.231914 -0.102461 3.607717 7 1 0 -0.305930 -0.522317 3.998032 8 1 0 -1.376209 0.909997 3.999238 9 1 0 -2.067662 -0.728738 3.923919 10 6 0 -2.535451 0.076274 1.497846 11 1 0 -2.452035 0.383851 0.452108 12 1 0 -3.061135 -0.877197 1.571691 13 1 0 -3.119045 0.834617 2.023955 14 1 0 1.015339 -0.442899 -0.303795 15 1 0 -0.627575 -1.009502 -0.414512 16 1 0 -0.342349 0.742253 -0.432527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487078 0.000000 3 O 2.408484 1.327014 0.000000 4 H 2.381725 1.891882 0.969798 0.000000 5 N 2.456297 1.285572 2.237390 3.048196 0.000000 6 C 3.815003 2.407613 2.672095 3.637960 1.477446 7 H 4.026673 2.554402 2.280093 3.214285 2.128720 8 H 4.375945 3.016454 3.210701 4.143570 2.106099 9 H 4.464931 3.183990 3.589056 4.536371 2.098858 10 C 2.950614 2.435027 3.627882 4.323644 1.471551 11 H 2.551640 2.611701 3.916649 4.416396 2.131230 12 H 3.496996 3.037339 4.179219 4.879986 2.100884 13 H 3.854440 3.213585 4.267473 5.031828 2.103564 14 H 1.095743 2.126952 2.486595 2.029769 3.324341 15 H 1.089672 2.137882 3.170498 3.209797 2.783257 16 H 1.092875 2.123738 3.084664 3.072465 2.821032 6 7 8 9 10 6 C 0.000000 7 H 1.089069 0.000000 8 H 1.095071 1.788022 0.000000 9 H 1.091183 1.775332 1.780234 0.000000 10 C 2.486505 3.402940 2.880260 2.598596 0.000000 11 H 3.418050 4.242698 3.743843 3.665933 1.093220 12 H 2.844585 3.688390 3.453407 2.557734 1.091285 13 H 2.635846 3.694844 2.635319 2.675696 1.091997 14 H 4.523934 4.500864 5.105480 5.240245 4.015415 15 H 4.167286 4.450994 4.870946 4.579810 2.911359 16 H 4.222374 4.607637 4.553849 4.911124 2.996592 11 12 13 14 15 11 H 0.000000 12 H 1.792962 0.000000 13 H 1.766011 1.771497 0.000000 14 H 3.643842 4.508182 4.913614 0.000000 15 H 2.453796 3.143998 3.943896 1.741397 0.000000 16 H 2.315557 3.745839 3.708487 1.806786 1.774916 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.663786 0.983458 0.038755 2 6 0 -0.661528 -0.114499 0.001710 3 8 0 -1.115956 -1.360319 -0.047191 4 1 0 -2.085361 -1.357915 -0.074665 5 7 0 0.611957 0.060648 -0.014243 6 6 0 1.540501 -1.086988 0.045638 7 1 0 1.032403 -1.986607 0.390010 8 1 0 1.963348 -1.255871 -0.950284 9 1 0 2.348071 -0.846884 0.739080 10 6 0 1.258856 1.382238 -0.033786 11 1 0 0.564218 2.164583 -0.350874 12 1 0 1.652139 1.604451 0.959619 13 1 0 2.091503 1.367929 -0.740151 14 1 0 -2.667080 0.568918 0.187785 15 1 0 -1.490717 1.646461 0.886021 16 1 0 -1.608835 1.567700 -0.883208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7698780 3.3542476 2.0480750 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 261.8376737577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.004283 0.000318 0.014974 Ang= 1.79 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.187281205 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157003 -0.003862206 -0.004742125 2 6 0.025311342 0.001052496 -0.008483957 3 8 -0.009520863 -0.000229817 0.002722794 4 1 0.004098737 -0.001276985 0.001005977 5 7 -0.015434522 -0.001871322 0.016503213 6 6 -0.000455600 0.003246253 0.005783638 7 1 -0.000020311 0.001175389 -0.001803102 8 1 0.000520632 -0.000803483 0.000037980 9 1 -0.001177691 -0.000361698 -0.001545653 10 6 -0.001742632 0.001107006 -0.006506689 11 1 0.000591364 -0.002395991 0.002555487 12 1 -0.000737889 -0.001800050 -0.001018338 13 1 0.002430879 0.000684290 0.002298101 14 1 -0.001629767 0.005518723 -0.001706295 15 1 -0.004876356 -0.000870583 -0.000969871 16 1 0.002799681 0.000687978 -0.004131159 ------------------------------------------------------------------- Cartesian Forces: Max 0.025311342 RMS 0.005771789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021942470 RMS 0.004190906 Search for a local minimum. Step number 29 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 ITU= 0 0 0 0 0 1 0 0 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98133. Iteration 1 RMS(Cart)= 0.10952455 RMS(Int)= 0.00763413 Iteration 2 RMS(Cart)= 0.00808413 RMS(Int)= 0.00002874 Iteration 3 RMS(Cart)= 0.00003913 RMS(Int)= 0.00000305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81017 0.01120 0.02529 0.00000 0.02529 2.83546 R2 2.07065 -0.00225 -0.00580 0.00000 -0.00580 2.06485 R3 2.05918 0.00375 0.00816 0.00000 0.00816 2.06734 R4 2.06523 0.00137 0.00511 0.00000 0.00511 2.07035 R5 2.50769 -0.00262 -0.01416 0.00000 -0.01416 2.49353 R6 2.42938 0.02194 0.03789 0.00000 0.03789 2.46727 R7 1.83265 0.00262 0.00637 0.00000 0.00637 1.83902 R8 2.79197 0.00237 0.00417 0.00000 0.00417 2.79614 R9 2.78083 0.00046 0.00434 0.00000 0.00434 2.78517 R10 2.05804 -0.00112 -0.00467 0.00000 -0.00467 2.05337 R11 2.06938 -0.00081 -0.00292 0.00000 -0.00292 2.06646 R12 2.06204 0.00067 0.00292 0.00000 0.00292 2.06496 R13 2.06589 -0.00307 -0.01045 0.00000 -0.01045 2.05544 R14 2.06223 0.00186 0.00454 0.00000 0.00454 2.06677 R15 2.06358 0.00028 0.00166 0.00000 0.00166 2.06523 A1 1.91897 0.00270 0.01013 0.00000 0.01013 1.92910 A2 1.94073 -0.00149 -0.00136 0.00000 -0.00136 1.93937 A3 1.91750 0.00424 0.01356 0.00000 0.01356 1.93106 A4 1.84404 0.00206 0.04047 0.00000 0.04047 1.88452 A5 1.94231 -0.00588 -0.05575 0.00000 -0.05575 1.88656 A6 1.89937 -0.00192 -0.00779 0.00000 -0.00779 1.89158 A7 2.05248 0.01204 0.04041 0.00000 0.04041 2.09289 A8 2.17409 -0.00319 -0.01488 0.00000 -0.01488 2.15921 A9 2.05632 -0.00883 -0.02526 0.00000 -0.02526 2.03106 A10 1.91880 0.00617 0.03641 0.00000 0.03641 1.95521 A11 2.11325 0.00404 0.02086 0.00000 0.02087 2.13412 A12 2.16276 -0.00467 -0.01517 0.00000 -0.01516 2.14760 A13 2.00630 0.00065 -0.00484 0.00000 -0.00484 2.00146 A14 1.94040 -0.00202 -0.00959 0.00000 -0.00959 1.93081 A15 1.90246 0.00118 -0.00531 0.00000 -0.00531 1.89714 A16 1.89649 -0.00227 -0.00832 0.00000 -0.00832 1.88817 A17 1.91807 0.00018 0.00129 0.00000 0.00129 1.91936 A18 1.90297 0.00216 0.01572 0.00000 0.01572 1.91868 A19 1.90299 0.00079 0.00620 0.00000 0.00620 1.90919 A20 1.94683 -0.00055 -0.00062 0.00000 -0.00062 1.94621 A21 1.90626 0.00131 -0.00269 0.00000 -0.00269 1.90357 A22 1.90924 -0.00469 -0.01757 0.00000 -0.01757 1.89168 A23 1.92549 -0.00064 -0.01145 0.00000 -0.01145 1.91404 A24 1.88205 0.00269 0.02149 0.00000 0.02149 1.90354 A25 1.89306 0.00189 0.01123 0.00000 0.01123 1.90429 D1 0.16468 -0.00213 -0.06293 0.00000 -0.06293 0.10176 D2 -3.00339 -0.00138 -0.04339 0.00000 -0.04339 -3.04678 D3 2.20075 0.00118 -0.00705 0.00000 -0.00705 2.19370 D4 -0.96732 0.00193 0.01249 0.00000 0.01248 -0.95484 D5 -1.97865 0.00063 -0.00870 0.00000 -0.00869 -1.98735 D6 1.13646 0.00137 0.01084 0.00000 0.01084 1.14730 D7 0.02563 -0.00058 -0.04335 0.00000 -0.04335 -0.01772 D8 -3.09131 -0.00134 -0.06156 0.00000 -0.06155 3.13032 D9 3.06505 0.00146 0.06520 0.00000 0.06520 3.13025 D10 -0.02937 0.00099 0.01563 0.00000 0.01562 -0.01374 D11 -0.10307 0.00250 0.08501 0.00000 0.08501 -0.01806 D12 3.08570 0.00202 0.03543 0.00000 0.03544 3.12113 D13 -0.29065 0.00000 0.15624 0.00000 0.15624 -0.13440 D14 1.82634 -0.00028 0.14835 0.00000 0.14835 1.97469 D15 -2.38499 0.00004 0.14802 0.00000 0.14802 -2.23697 D16 2.80777 0.00029 0.20164 0.00000 0.20163 3.00940 D17 -1.35843 0.00001 0.19375 0.00000 0.19374 -1.16469 D18 0.71343 0.00033 0.19341 0.00000 0.19341 0.90684 D19 -0.31767 0.00048 0.17558 0.00000 0.17559 -0.14208 D20 1.81538 0.00021 0.15895 0.00000 0.15895 1.97433 D21 -2.39829 0.00052 0.16071 0.00000 0.16072 -2.23758 D22 2.86849 -0.00006 0.12880 0.00000 0.12880 2.99728 D23 -1.28166 -0.00033 0.11217 0.00000 0.11216 -1.16949 D24 0.78786 -0.00002 0.11393 0.00000 0.11393 0.90179 Item Value Threshold Converged? Maximum Force 0.021942 0.000450 NO RMS Force 0.004191 0.000300 NO Maximum Displacement 0.347122 0.001800 NO RMS Displacement 0.109695 0.001200 NO Predicted change in Energy=-3.557457D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021849 -0.173696 -0.027804 2 6 0 -0.093182 -0.177490 1.470957 3 8 0 1.013556 -0.279694 2.182165 4 1 0 1.803014 -0.361447 1.619022 5 7 0 -1.207577 -0.076342 2.143672 6 6 0 -1.242373 -0.097722 3.622763 7 1 0 -0.262665 -0.340350 4.025246 8 1 0 -1.559898 0.885744 3.980210 9 1 0 -1.970478 -0.849961 3.935899 10 6 0 -2.524932 0.070433 1.499269 11 1 0 -2.429314 0.224992 0.426869 12 1 0 -3.118160 -0.828344 1.690159 13 1 0 -3.030340 0.933084 1.940596 14 1 0 1.000165 -0.365756 -0.363263 15 1 0 -0.668187 -0.946005 -0.455117 16 1 0 -0.334027 0.797692 -0.426862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500462 0.000000 3 O 2.442797 1.319520 0.000000 4 H 2.465240 1.910844 0.973169 0.000000 5 N 2.476032 1.305623 2.230755 3.069235 0.000000 6 C 3.849947 2.440753 2.682845 3.654985 1.479655 7 H 4.063616 2.565081 2.242625 3.171339 2.121999 8 H 4.421785 3.094846 3.348713 4.294167 2.103000 9 H 4.468269 3.170551 3.507883 4.454863 2.095849 10 C 2.942274 2.444519 3.620751 4.351090 1.473846 11 H 2.482251 2.590294 3.897323 4.435960 2.128580 12 H 3.600986 3.101959 4.196923 4.943784 2.102738 13 H 3.761725 3.175032 4.228745 5.014034 2.093477 14 H 1.092672 2.143645 2.546917 2.138700 3.353000 15 H 1.093988 2.151977 3.198044 3.278810 2.793020 16 H 1.095581 2.147254 3.127900 3.177450 2.852134 6 7 8 9 10 6 C 0.000000 7 H 1.086595 0.000000 8 H 1.093524 1.785538 0.000000 9 H 1.092728 1.784464 1.784156 0.000000 10 C 2.486456 3.415722 2.784078 2.663027 0.000000 11 H 3.424428 4.238195 3.717352 3.698560 1.087691 12 H 2.790581 3.720836 3.257393 2.522100 1.093690 13 H 2.662531 3.691534 2.514849 2.878158 1.092874 14 H 4.581400 4.566661 5.194798 5.248044 4.010686 15 H 4.204567 4.539264 4.880838 4.581071 2.881020 16 H 4.245741 4.595813 4.575236 4.942308 3.006485 11 12 13 14 15 11 H 0.000000 12 H 1.783235 0.000000 13 H 1.775949 1.781309 0.000000 14 H 3.568560 4.625054 4.820760 0.000000 15 H 2.291441 3.258592 3.853594 1.768763 0.000000 16 H 2.333895 3.857092 3.590722 1.771363 1.775652 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696867 0.961068 0.008827 2 6 0 -0.677051 -0.139529 0.001937 3 8 0 -1.068731 -1.399494 -0.012429 4 1 0 -2.038470 -1.480370 -0.001293 5 7 0 0.612124 0.067062 0.001840 6 6 0 1.590256 -1.043156 0.009125 7 1 0 1.087025 -1.995764 0.150498 8 1 0 2.128260 -1.042629 -0.942897 9 1 0 2.296369 -0.870180 0.824930 10 6 0 1.210280 1.414032 -0.008435 11 1 0 0.456775 2.183867 -0.158957 12 1 0 1.725071 1.583596 0.941509 13 1 0 1.937378 1.462093 -0.822924 14 1 0 -2.704438 0.549248 0.104428 15 1 0 -1.531496 1.646414 0.845345 16 1 0 -1.651198 1.535757 -0.922808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7160840 3.3416574 2.0313047 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.9305730242 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000084 0.000007 0.000275 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.004201 -0.000311 -0.014700 Ang= -1.75 deg. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189313233 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053717 -0.000304908 -0.000147168 2 6 0.000726053 0.000101940 -0.000165363 3 8 -0.000297462 0.000010105 -0.000262703 4 1 -0.000039044 -0.000019200 0.000194271 5 7 -0.000311620 0.000021786 0.000421897 6 6 -0.000040440 0.000030663 0.000083447 7 1 -0.000015840 -0.000025782 -0.000053561 8 1 0.000057869 -0.000001718 0.000004386 9 1 -0.000057032 0.000032300 -0.000033727 10 6 -0.000122543 -0.000015623 -0.000342670 11 1 -0.000128253 0.000008509 0.000322621 12 1 -0.000012746 -0.000071605 0.000033010 13 1 0.000060193 -0.000000719 0.000090610 14 1 0.000004096 0.000159952 -0.000054065 15 1 0.000002455 0.000034902 0.000005958 16 1 0.000120596 0.000039398 -0.000096943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726053 RMS 0.000177019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000757482 RMS 0.000186905 Search for a local minimum. Step number 30 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 27 26 29 28 30 ITU= 0 0 0 0 0 0 1 0 0 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00128 0.00378 0.01053 0.01222 Eigenvalues --- 0.01834 0.03363 0.06663 0.07095 0.07422 Eigenvalues --- 0.07542 0.07870 0.08030 0.15162 0.15434 Eigenvalues --- 0.15686 0.15908 0.16193 0.16295 0.16755 Eigenvalues --- 0.17271 0.17899 0.19575 0.23795 0.26485 Eigenvalues --- 0.32292 0.33117 0.33706 0.33790 0.33817 Eigenvalues --- 0.33895 0.34113 0.34389 0.34741 0.35929 Eigenvalues --- 0.36497 0.39311 0.41165 0.47692 0.53506 Eigenvalues --- 0.63783 0.99708 RFO step: Lambda=-9.81999259D-05 EMin= 2.34978963D-08 Quartic linear search produced a step of 0.01014. Iteration 1 RMS(Cart)= 0.12046811 RMS(Int)= 0.04112596 Iteration 2 RMS(Cart)= 0.05467923 RMS(Int)= 0.00316336 Iteration 3 RMS(Cart)= 0.00327698 RMS(Int)= 0.00003937 Iteration 4 RMS(Cart)= 0.00000895 RMS(Int)= 0.00003878 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83546 0.00030 0.00000 -0.00317 -0.00318 2.83228 R2 2.06485 -0.00001 0.00000 0.00126 0.00126 2.06611 R3 2.06734 -0.00003 0.00000 -0.00383 -0.00384 2.06350 R4 2.07035 0.00003 0.00000 0.00281 0.00281 2.07316 R5 2.49353 -0.00032 0.00000 -0.00481 -0.00480 2.48873 R6 2.46727 0.00076 -0.00001 0.00028 0.00028 2.46755 R7 1.83902 -0.00014 0.00000 -0.00047 -0.00047 1.83855 R8 2.79614 0.00000 0.00000 0.00046 0.00046 2.79660 R9 2.78517 0.00013 0.00000 0.00452 0.00452 2.78968 R10 2.05337 -0.00003 0.00000 0.00101 0.00101 2.05438 R11 2.06646 -0.00002 0.00000 0.00031 0.00031 2.06677 R12 2.06496 0.00001 0.00000 -0.00090 -0.00090 2.06406 R13 2.05544 -0.00033 0.00000 0.00122 0.00122 2.05666 R14 2.06677 0.00007 0.00000 0.00177 0.00177 2.06854 R15 2.06523 0.00001 0.00000 -0.00321 -0.00321 2.06202 A1 1.92910 0.00005 0.00000 -0.00269 -0.00272 1.92637 A2 1.93937 0.00001 0.00000 0.00927 0.00927 1.94864 A3 1.93106 0.00010 0.00000 -0.00902 -0.00903 1.92203 A4 1.88452 0.00003 -0.00001 0.00326 0.00324 1.88776 A5 1.88656 -0.00018 0.00001 -0.00188 -0.00191 1.88464 A6 1.89158 -0.00002 0.00000 0.00113 0.00115 1.89273 A7 2.09289 0.00001 -0.00001 0.00158 0.00156 2.09446 A8 2.15921 0.00056 0.00000 0.00111 0.00111 2.16032 A9 2.03106 -0.00056 0.00000 -0.00272 -0.00272 2.02834 A10 1.95521 0.00025 -0.00001 0.00450 0.00449 1.95971 A11 2.13412 -0.00020 0.00000 -0.00402 -0.00410 2.13002 A12 2.14760 0.00054 0.00000 -0.00601 -0.00609 2.14151 A13 2.00146 -0.00034 0.00000 0.01008 0.00999 2.01146 A14 1.93081 -0.00006 0.00000 -0.00192 -0.00193 1.92889 A15 1.89714 0.00003 0.00000 0.00587 0.00587 1.90301 A16 1.88817 -0.00004 0.00000 -0.00570 -0.00570 1.88247 A17 1.91936 0.00001 0.00000 -0.00043 -0.00043 1.91893 A18 1.91868 0.00005 0.00000 0.00025 0.00023 1.91892 A19 1.90919 0.00001 0.00000 0.00196 0.00196 1.91115 A20 1.94621 0.00020 0.00000 -0.00314 -0.00323 1.94297 A21 1.90357 -0.00006 0.00000 0.01429 0.01427 1.91784 A22 1.89168 -0.00018 0.00000 -0.01078 -0.01082 1.88085 A23 1.91404 -0.00001 0.00000 0.01060 0.01053 1.92457 A24 1.90354 0.00000 0.00000 -0.01199 -0.01211 1.89143 A25 1.90429 0.00005 0.00000 0.00082 0.00084 1.90513 D1 0.10176 -0.00009 0.00001 0.16368 0.16370 0.26546 D2 -3.04678 -0.00005 0.00001 0.15702 0.15703 -2.88975 D3 2.19370 -0.00002 0.00000 0.17205 0.17207 2.36577 D4 -0.95484 0.00002 0.00000 0.16539 0.16540 -0.78944 D5 -1.98735 0.00003 0.00000 0.17359 0.17358 -1.81377 D6 1.14730 0.00008 0.00000 0.16694 0.16691 1.31421 D7 -0.01772 0.00000 0.00001 -0.02008 -0.02007 -0.03778 D8 3.13032 -0.00004 0.00001 -0.01391 -0.01390 3.11642 D9 3.13025 -0.00005 -0.00001 -0.03368 -0.03362 3.09663 D10 -0.01374 -0.00003 0.00000 -0.00859 -0.00867 -0.02241 D11 -0.01806 0.00000 -0.00002 -0.04011 -0.04005 -0.05811 D12 3.12113 0.00001 -0.00001 -0.01502 -0.01509 3.10604 D13 -0.13440 -0.00004 -0.00003 -0.14317 -0.14316 -0.27756 D14 1.97469 -0.00005 -0.00003 -0.14113 -0.14112 1.83358 D15 -2.23697 -0.00004 -0.00003 -0.13872 -0.13873 -2.37570 D16 3.00940 -0.00005 -0.00004 -0.16629 -0.16636 2.84304 D17 -1.16469 -0.00006 -0.00004 -0.16425 -0.16432 -1.32901 D18 0.90684 -0.00005 -0.00004 -0.16185 -0.16193 0.74491 D19 -0.14208 -0.00006 -0.00003 -0.35364 -0.35367 -0.49575 D20 1.97433 0.00002 -0.00003 -0.33279 -0.33280 1.64153 D21 -2.23758 -0.00006 -0.00003 -0.32990 -0.33001 -2.56758 D22 2.99728 -0.00005 -0.00002 -0.33031 -0.33029 2.66699 D23 -1.16949 0.00003 -0.00002 -0.30946 -0.30943 -1.47892 D24 0.90179 -0.00005 -0.00002 -0.30657 -0.30664 0.59515 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.528765 0.001800 NO RMS Displacement 0.161193 0.001200 NO Predicted change in Energy=-9.622237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028625 -0.216997 -0.025290 2 6 0 -0.094810 -0.159059 1.470906 3 8 0 1.013704 -0.195441 2.181048 4 1 0 1.805442 -0.294072 1.624273 5 7 0 -1.208549 -0.057410 2.144914 6 6 0 -1.233769 -0.059478 3.624595 7 1 0 -0.291270 -0.428581 4.021222 8 1 0 -1.414696 0.959016 3.979683 9 1 0 -2.052252 -0.708026 3.944729 10 6 0 -2.529393 0.039330 1.492773 11 1 0 -2.452763 0.500900 0.510145 12 1 0 -2.977688 -0.955878 1.410349 13 1 0 -3.164762 0.667484 2.119184 14 1 0 0.959677 -0.553638 -0.349817 15 1 0 -0.773240 -0.902472 -0.435225 16 1 0 -0.203251 0.779464 -0.449708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498779 0.000000 3 O 2.440255 1.316978 0.000000 4 H 2.467955 1.911206 0.972921 0.000000 5 N 2.475374 1.305769 2.226829 3.067771 0.000000 6 C 3.846927 2.438344 2.674593 3.645974 1.479898 7 H 4.060544 2.572033 2.267940 3.187422 2.121250 8 H 4.398182 3.047319 3.234962 4.181802 2.107604 9 H 4.482994 3.201991 3.573990 4.520805 2.091524 10 C 2.936675 2.442751 3.616957 4.349626 1.476237 11 H 2.584281 2.630313 3.910652 4.472758 2.128907 12 H 3.362139 2.991584 4.135632 4.833434 2.115818 13 H 3.900825 3.244695 4.267089 5.086498 2.086361 14 H 1.093337 2.140717 2.556659 2.163267 3.342324 15 H 1.091958 2.155519 3.246220 3.355783 2.749680 16 H 1.097068 2.140407 3.058152 3.080377 2.905691 6 7 8 9 10 6 C 0.000000 7 H 1.087131 0.000000 8 H 1.093687 1.785843 0.000000 9 H 1.092252 1.784657 1.785141 0.000000 10 C 2.496612 3.408987 2.876299 2.607354 0.000000 11 H 3.391131 4.226541 3.650362 3.663097 1.088336 12 H 2.957647 3.783061 3.565283 2.709418 1.094624 13 H 2.554109 3.616085 2.570833 2.542110 1.091175 14 H 4.566329 4.548241 5.164334 5.247732 3.990033 15 H 4.171914 4.507415 4.834047 4.567021 2.772767 16 H 4.285526 4.632098 4.595578 4.994247 3.119610 11 12 13 14 15 11 H 0.000000 12 H 1.791121 0.000000 13 H 1.767399 1.781221 0.000000 14 H 3.673735 4.331608 4.959648 0.000000 15 H 2.384108 2.875515 3.835250 1.769741 0.000000 16 H 2.461547 3.764136 3.922026 1.771875 1.775951 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696511 0.956535 0.025026 2 6 0 -0.675358 -0.140280 0.000851 3 8 0 -1.061485 -1.399003 -0.029993 4 1 0 -2.029801 -1.488683 -0.000045 5 7 0 0.613675 0.067983 -0.006387 6 6 0 1.588938 -1.044633 0.025971 7 1 0 1.103763 -1.967786 0.332970 8 1 0 2.025201 -1.165624 -0.969613 9 1 0 2.373838 -0.781416 0.738475 10 6 0 1.202781 1.421522 -0.019141 11 1 0 0.540911 2.136666 -0.503880 12 1 0 1.422577 1.741553 1.004319 13 1 0 2.133257 1.374304 -0.587161 14 1 0 -2.680334 0.555021 0.282449 15 1 0 -1.442070 1.727816 0.754929 16 1 0 -1.770285 1.425436 -0.964038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7032305 3.3549920 2.0347097 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 261.0046899182 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.57D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008816 0.001157 -0.001225 Ang= 1.03 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189212920 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125733 0.000805899 0.000021974 2 6 -0.001352021 0.000010171 -0.000690855 3 8 0.001773798 -0.000140099 0.001574152 4 1 0.000098194 -0.000008351 -0.000241088 5 7 -0.000483970 -0.000861318 -0.000004253 6 6 -0.000043120 0.000224146 0.000060556 7 1 0.000052957 0.000047668 0.000030393 8 1 0.000022814 0.000015177 0.000127590 9 1 0.000194876 0.000038968 0.000082157 10 6 0.000004057 0.000205370 -0.000074296 11 1 0.000495068 -0.000261423 -0.000664384 12 1 0.000067795 0.000195420 0.000016271 13 1 -0.000081205 -0.000059079 0.000023247 14 1 -0.000186927 0.000050843 -0.000023305 15 1 -0.000558128 -0.000151796 -0.000013452 16 1 -0.000129922 -0.000111595 -0.000224708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773798 RMS 0.000480731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002296451 RMS 0.000551813 Search for a local minimum. Step number 31 out of a maximum of 74 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 30 31 DE= 1.00D-04 DEPred=-9.62D-05 R=-1.04D+00 Trust test=-1.04D+00 RLast= 9.77D-01 DXMaxT set to 8.90D-01 ITU= -1 0 0 0 0 0 0 1 0 0 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00003 0.00111 0.00294 0.00954 0.01236 Eigenvalues --- 0.01551 0.03335 0.04904 0.07075 0.07474 Eigenvalues --- 0.07548 0.07879 0.08006 0.12447 0.15375 Eigenvalues --- 0.15599 0.15895 0.16114 0.16218 0.16349 Eigenvalues --- 0.16797 0.17369 0.18060 0.23782 0.26485 Eigenvalues --- 0.32385 0.32984 0.33709 0.33740 0.33816 Eigenvalues --- 0.33910 0.34107 0.34220 0.34735 0.35723 Eigenvalues --- 0.36595 0.38912 0.41686 0.44549 0.51476 Eigenvalues --- 0.62481 0.70863 Eigenvalue 1 is 3.27D-05 Eigenvector: D1 D5 D3 D2 D19 1 0.33716 0.31046 0.31029 0.29045 -0.27625 D22 D20 D6 D4 D23 1 -0.26833 -0.26704 0.26375 0.26358 -0.25911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 RFO step: Lambda=-4.67466723D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.24202 0.75798 Iteration 1 RMS(Cart)= 0.12374814 RMS(Int)= 0.03917413 Iteration 2 RMS(Cart)= 0.05129483 RMS(Int)= 0.00274667 Iteration 3 RMS(Cart)= 0.00285142 RMS(Int)= 0.00001962 Iteration 4 RMS(Cart)= 0.00000684 RMS(Int)= 0.00001891 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83228 0.00019 0.00241 0.00029 0.00270 2.83499 R2 2.06611 -0.00018 -0.00095 0.00019 -0.00077 2.06534 R3 2.06350 0.00048 0.00291 0.00059 0.00350 2.06700 R4 2.07316 0.00001 -0.00213 0.00012 -0.00201 2.07115 R5 2.48873 0.00230 0.00364 -0.01038 -0.00674 2.48199 R6 2.46755 -0.00044 -0.00021 0.00695 0.00674 2.47428 R7 1.83855 0.00022 0.00035 -0.00188 -0.00153 1.83703 R8 2.79660 0.00030 -0.00035 0.00117 0.00082 2.79742 R9 2.78968 -0.00012 -0.00342 0.00149 -0.00193 2.78775 R10 2.05438 0.00004 -0.00077 -0.00004 -0.00081 2.05357 R11 2.06677 0.00005 -0.00023 -0.00029 -0.00052 2.06625 R12 2.06406 -0.00015 0.00068 -0.00034 0.00035 2.06440 R13 2.05666 0.00052 -0.00092 -0.00280 -0.00373 2.05293 R14 2.06854 -0.00021 -0.00134 0.00007 -0.00127 2.06727 R15 2.06202 0.00003 0.00243 0.00044 0.00287 2.06489 A1 1.92637 0.00020 0.00206 0.00022 0.00231 1.92868 A2 1.94864 -0.00042 -0.00703 0.00026 -0.00676 1.94188 A3 1.92203 0.00035 0.00685 -0.00037 0.00649 1.92852 A4 1.88776 0.00014 -0.00246 0.00744 0.00499 1.89275 A5 1.88464 -0.00009 0.00145 -0.00761 -0.00613 1.87851 A6 1.89273 -0.00017 -0.00087 -0.00011 -0.00098 1.89175 A7 2.09446 0.00095 -0.00119 0.00599 0.00475 2.09921 A8 2.16032 -0.00191 -0.00084 0.00022 -0.00066 2.15966 A9 2.02834 0.00096 0.00207 -0.00605 -0.00403 2.02430 A10 1.95971 -0.00026 -0.00341 0.01419 0.01078 1.97049 A11 2.13002 0.00050 0.00311 0.00025 0.00333 2.13335 A12 2.14151 -0.00188 0.00462 0.00264 0.00723 2.14874 A13 2.01146 0.00139 -0.00757 -0.00277 -0.01037 2.00109 A14 1.92889 -0.00007 0.00146 0.00044 0.00191 1.93079 A15 1.90301 0.00016 -0.00445 -0.00082 -0.00527 1.89774 A16 1.88247 0.00019 0.00432 -0.00338 0.00094 1.88341 A17 1.91893 -0.00011 0.00032 -0.00022 0.00010 1.91903 A18 1.91892 -0.00009 -0.00018 0.00276 0.00259 1.92151 A19 1.91115 -0.00007 -0.00149 0.00115 -0.00035 1.91080 A20 1.94297 -0.00061 0.00245 0.00360 0.00605 1.94902 A21 1.91784 0.00001 -0.01081 -0.00268 -0.01349 1.90434 A22 1.88085 0.00027 0.00820 -0.00079 0.00740 1.88825 A23 1.92457 0.00000 -0.00798 -0.00263 -0.01059 1.91398 A24 1.89143 0.00039 0.00918 0.00326 0.01241 1.90384 A25 1.90513 -0.00005 -0.00064 -0.00069 -0.00134 1.90379 D1 0.26546 0.00014 -0.12408 -0.09425 -0.21836 0.04710 D2 -2.88975 0.00006 -0.11903 -0.07972 -0.19873 -3.08848 D3 2.36577 0.00017 -0.13042 -0.08453 -0.21499 2.15078 D4 -0.78944 0.00009 -0.12537 -0.07000 -0.19536 -0.98480 D5 -1.81377 -0.00008 -0.13157 -0.08475 -0.21632 -2.03009 D6 1.31421 -0.00016 -0.12651 -0.07021 -0.19669 1.11752 D7 -0.03778 -0.00004 0.01521 -0.00313 0.01208 -0.02571 D8 3.11642 0.00006 0.01054 -0.01664 -0.00610 3.11032 D9 3.09663 0.00042 0.02549 -0.00652 0.01902 3.11564 D10 -0.02241 0.00022 0.00657 -0.01291 -0.00633 -0.02873 D11 -0.05811 0.00034 0.03036 0.00759 0.03794 -0.02017 D12 3.10604 0.00015 0.01144 0.00121 0.01259 3.11864 D13 -0.27756 -0.00002 0.10851 0.01326 0.12178 -0.15578 D14 1.83358 -0.00009 0.10696 0.01274 0.11971 1.95329 D15 -2.37570 0.00001 0.10515 0.01172 0.11690 -2.25880 D16 2.84304 0.00012 0.12610 0.01926 0.14534 2.98838 D17 -1.32901 0.00005 0.12455 0.01874 0.14327 -1.18574 D18 0.74491 0.00016 0.12274 0.01773 0.14045 0.88536 D19 -0.49575 0.00048 0.26807 0.07782 0.34592 -0.14983 D20 1.64153 0.00008 0.25226 0.07507 0.32732 1.96885 D21 -2.56758 0.00019 0.25014 0.07226 0.32239 -2.24519 D22 2.66699 0.00030 0.25036 0.07181 0.32218 2.98917 D23 -1.47892 -0.00010 0.23454 0.06906 0.30358 -1.17534 D24 0.59515 0.00001 0.23242 0.06624 0.29866 0.89381 Item Value Threshold Converged? Maximum Force 0.002296 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.515242 0.001800 NO RMS Displacement 0.162142 0.001200 NO Predicted change in Energy=-1.570325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020413 -0.181198 -0.031390 2 6 0 -0.090343 -0.171674 1.467159 3 8 0 1.006916 -0.272643 2.181917 4 1 0 1.805727 -0.371398 1.636798 5 7 0 -1.207741 -0.072625 2.142414 6 6 0 -1.241021 -0.098956 3.622136 7 1 0 -0.266032 -0.363852 4.022322 8 1 0 -1.537056 0.889330 3.984357 9 1 0 -1.985645 -0.837315 3.928362 10 6 0 -2.527201 0.076685 1.499771 11 1 0 -2.435920 0.242906 0.430087 12 1 0 -3.118912 -0.825001 1.683003 13 1 0 -3.032148 0.933396 1.952599 14 1 0 1.009963 -0.326430 -0.365655 15 1 0 -0.636747 -0.980894 -0.452150 16 1 0 -0.369672 0.774810 -0.437950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500210 0.000000 3 O 2.441822 1.313412 0.000000 4 H 2.480688 1.914092 0.972114 0.000000 5 N 2.479306 1.309335 2.224023 3.070164 0.000000 6 C 3.852908 2.444028 2.675373 3.646706 1.480331 7 H 4.065251 2.568395 2.239600 3.159584 2.122660 8 H 4.424077 3.091116 3.327277 4.274888 2.103939 9 H 4.469034 3.176912 3.510606 4.454531 2.092725 10 C 2.948719 2.449698 3.616260 4.358190 1.475214 11 H 2.495496 2.597908 3.897155 4.452538 2.130738 12 H 3.599211 3.105746 4.192431 4.945702 2.104686 13 H 3.774795 3.179788 4.221511 5.020683 2.092025 14 H 1.092932 2.143322 2.548141 2.155245 3.357535 15 H 1.093810 2.153402 3.184581 3.271218 2.807623 16 H 1.096004 2.145530 3.139403 3.217255 2.842320 6 7 8 9 10 6 C 0.000000 7 H 1.086702 0.000000 8 H 1.093412 1.785331 0.000000 9 H 1.092435 1.786075 1.784845 0.000000 10 C 2.487879 3.416170 2.795344 2.650798 0.000000 11 H 3.425468 4.240368 3.722722 3.688842 1.086364 12 H 2.795327 3.718063 3.276802 2.515171 1.093953 13 H 2.657300 3.690258 2.522952 2.852057 1.092693 14 H 4.584883 4.569891 5.185363 5.260538 4.019185 15 H 4.212216 4.532005 4.898049 4.585741 2.915868 16 H 4.243467 4.604488 4.575227 4.926966 2.982796 11 12 13 14 15 11 H 0.000000 12 H 1.782331 0.000000 13 H 1.774910 1.781059 0.000000 14 H 3.582103 4.636074 4.827020 0.000000 15 H 2.347989 3.277853 3.896828 1.774108 0.000000 16 H 2.303430 3.823109 3.581710 1.766734 1.775959 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702969 0.957210 0.015245 2 6 0 -0.680930 -0.140847 -0.003124 3 8 0 -1.060127 -1.398245 -0.017577 4 1 0 -2.026311 -1.502305 0.008217 5 7 0 0.611550 0.068534 0.000612 6 6 0 1.591126 -1.041248 0.014533 7 1 0 1.090489 -1.991724 0.178485 8 1 0 2.117385 -1.057149 -0.943772 9 1 0 2.304866 -0.849310 0.818989 10 6 0 1.209546 1.417050 -0.012044 11 1 0 0.460316 2.186617 -0.175160 12 1 0 1.716471 1.593009 0.941266 13 1 0 1.944221 1.456804 -0.819913 14 1 0 -2.712115 0.540198 0.062405 15 1 0 -1.560640 1.617197 0.875815 16 1 0 -1.635161 1.559905 -0.897655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7171540 3.3405427 2.0312138 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.9438646059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008897 -0.000759 0.000029 Ang= -1.02 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189241100 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638342 0.002071722 -0.000165236 2 6 -0.006401709 -0.000904887 -0.000021706 3 8 0.004184077 -0.000272064 0.003365313 4 1 0.000134005 0.000152817 -0.001236859 5 7 0.001461192 0.000191761 -0.002237839 6 6 -0.000089816 0.000152016 -0.000826377 7 1 -0.000222512 -0.000144248 -0.000017789 8 1 -0.000050976 0.000048527 0.000134907 9 1 -0.000005279 0.000019056 0.000436675 10 6 0.000444567 -0.000263129 0.001250201 11 1 0.000363156 0.000048864 -0.000682634 12 1 0.000163767 -0.000000474 -0.000004243 13 1 -0.000194842 0.000088934 -0.000034799 14 1 -0.000276947 -0.000551611 0.000028916 15 1 -0.000032432 -0.000260787 0.000153146 16 1 -0.000114593 -0.000376499 -0.000141678 ------------------------------------------------------------------- Cartesian Forces: Max 0.006401709 RMS 0.001356597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004777457 RMS 0.000831041 Search for a local minimum. Step number 32 out of a maximum of 74 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 24 26 29 28 30 31 32 DE= -2.82D-05 DEPred=-1.57D-04 R= 1.79D-01 Trust test= 1.79D-01 RLast= 9.90D-01 DXMaxT set to 8.90D-01 ITU= 0 -1 0 0 0 0 0 0 1 0 0 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00012 0.00040 0.00303 0.01057 0.01212 Eigenvalues --- 0.02032 0.03175 0.06673 0.06998 0.07335 Eigenvalues --- 0.07516 0.07678 0.07972 0.08986 0.15363 Eigenvalues --- 0.15648 0.15989 0.16043 0.16329 0.16458 Eigenvalues --- 0.17202 0.17427 0.18382 0.21935 0.25277 Eigenvalues --- 0.30021 0.32736 0.33233 0.33734 0.33780 Eigenvalues --- 0.33821 0.33899 0.34157 0.34766 0.35206 Eigenvalues --- 0.36210 0.36833 0.39120 0.44635 0.51284 Eigenvalues --- 0.55184 0.67179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 RFO step: Lambda=-1.02406021D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.04911 0.19635 0.75454 Iteration 1 RMS(Cart)= 0.03817315 RMS(Int)= 0.00108691 Iteration 2 RMS(Cart)= 0.00112763 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83499 0.00013 -0.00017 0.00016 -0.00001 2.83498 R2 2.06534 -0.00020 -0.00022 -0.00005 -0.00027 2.06508 R3 2.06700 0.00015 -0.00043 0.00013 -0.00031 2.06669 R4 2.07115 -0.00024 -0.00021 0.00011 -0.00010 2.07105 R5 2.48199 0.00478 0.01003 0.00085 0.01089 2.49288 R6 2.47428 -0.00260 -0.00662 0.00028 -0.00633 2.46795 R7 1.83703 0.00079 0.00180 -0.00004 0.00176 1.83879 R8 2.79742 -0.00027 -0.00112 0.00013 -0.00099 2.79643 R9 2.78775 -0.00094 -0.00157 0.00013 -0.00144 2.78631 R10 2.05357 -0.00017 0.00001 0.00005 0.00005 2.05362 R11 2.06625 0.00010 0.00026 0.00005 0.00031 2.06656 R12 2.06440 0.00011 0.00035 -0.00014 0.00021 2.06462 R13 2.05293 0.00071 0.00262 -0.00015 0.00247 2.05540 R14 2.06727 -0.00009 -0.00013 -0.00002 -0.00014 2.06713 R15 2.06489 0.00014 -0.00031 0.00001 -0.00029 2.06460 A1 1.92868 0.00006 -0.00014 0.00049 0.00036 1.92904 A2 1.94188 -0.00057 -0.00056 -0.00019 -0.00076 1.94112 A3 1.92852 0.00055 0.00064 0.00004 0.00069 1.92921 A4 1.89275 -0.00016 -0.00719 0.00044 -0.00675 1.88600 A5 1.87851 0.00016 0.00727 -0.00057 0.00671 1.88522 A6 1.89175 -0.00004 0.00007 -0.00023 -0.00017 1.89158 A7 2.09921 -0.00111 -0.00570 0.00066 -0.00504 2.09417 A8 2.15966 -0.00091 -0.00021 -0.00015 -0.00035 2.15930 A9 2.02430 0.00202 0.00589 -0.00051 0.00539 2.02969 A10 1.97049 -0.00175 -0.01365 0.00017 -0.01348 1.95702 A11 2.13335 0.00056 -0.00008 -0.00008 -0.00014 2.13321 A12 2.14874 -0.00050 -0.00228 -0.00007 -0.00233 2.14640 A13 2.00109 -0.00006 0.00232 0.00015 0.00248 2.00357 A14 1.93079 -0.00005 -0.00036 -0.00014 -0.00050 1.93030 A15 1.89774 0.00008 0.00059 0.00036 0.00095 1.89869 A16 1.88341 0.00058 0.00341 -0.00023 0.00318 1.88659 A17 1.91903 -0.00002 0.00022 -0.00015 0.00007 1.91911 A18 1.92151 -0.00031 -0.00264 0.00010 -0.00253 1.91897 A19 1.91080 -0.00027 -0.00115 0.00006 -0.00109 1.90971 A20 1.94902 -0.00050 -0.00331 0.00012 -0.00317 1.94585 A21 1.90434 -0.00015 0.00207 -0.00014 0.00193 1.90628 A22 1.88825 0.00039 0.00113 -0.00045 0.00070 1.88894 A23 1.91398 0.00017 0.00212 0.00005 0.00218 1.91616 A24 1.90384 0.00008 -0.00266 0.00063 -0.00201 1.90182 A25 1.90379 0.00001 0.00064 -0.00023 0.00040 1.90419 D1 0.04710 0.00058 0.08412 0.00043 0.08455 0.13165 D2 -3.08848 0.00030 0.07048 0.00099 0.07146 -3.01701 D3 2.15078 0.00005 0.07460 0.00119 0.07579 2.22657 D4 -0.98480 -0.00024 0.06096 0.00174 0.06270 -0.92209 D5 -2.03009 -0.00001 0.07473 0.00080 0.07553 -1.95456 D6 1.11752 -0.00030 0.06110 0.00135 0.06245 1.17997 D7 -0.02571 0.00004 0.00366 -0.00054 0.00312 -0.02258 D8 3.11032 0.00029 0.01629 -0.00105 0.01524 3.12556 D9 3.11564 0.00029 0.00729 0.00128 0.00855 3.12420 D10 -0.02873 0.00029 0.01256 -0.00157 0.01100 -0.01774 D11 -0.02017 0.00003 -0.00586 0.00181 -0.00405 -0.02422 D12 3.11864 0.00002 -0.00059 -0.00104 -0.00161 3.11703 D13 -0.15578 -0.00007 -0.00779 -0.00871 -0.01650 -0.17228 D14 1.95329 -0.00008 -0.00736 -0.00875 -0.01611 1.93718 D15 -2.25880 -0.00003 -0.00648 -0.00861 -0.01509 -2.27389 D16 2.98838 -0.00007 -0.01268 -0.00608 -0.01875 2.96963 D17 -1.18574 -0.00007 -0.01225 -0.00612 -0.01837 -1.20410 D18 0.88536 -0.00003 -0.01137 -0.00598 -0.01735 0.86802 D19 -0.14983 0.00008 -0.06207 0.00089 -0.06118 -0.21101 D20 1.96885 -0.00013 -0.06013 0.00094 -0.05920 1.90965 D21 -2.24519 0.00003 -0.05756 0.00032 -0.05722 -2.30241 D22 2.98917 0.00008 -0.05714 -0.00176 -0.05891 2.93026 D23 -1.17534 -0.00013 -0.05520 -0.00171 -0.05692 -1.23226 D24 0.89381 0.00003 -0.05262 -0.00233 -0.05494 0.83886 Item Value Threshold Converged? Maximum Force 0.004777 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.139751 0.001800 NO RMS Displacement 0.038175 0.001200 NO Predicted change in Energy=-1.091010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022916 -0.182284 -0.027652 2 6 0 -0.093182 -0.173447 1.470881 3 8 0 1.013511 -0.261844 2.183364 4 1 0 1.804344 -0.347669 1.622972 5 7 0 -1.208008 -0.073793 2.143804 6 6 0 -1.240894 -0.090153 3.623154 7 1 0 -0.269054 -0.365309 4.024150 8 1 0 -1.524104 0.903960 3.980143 9 1 0 -1.993369 -0.817090 3.937801 10 6 0 -2.526108 0.063524 1.497459 11 1 0 -2.428753 0.281373 0.436282 12 1 0 -3.092833 -0.861927 1.635047 13 1 0 -3.059970 0.884957 1.981070 14 1 0 0.994268 -0.400383 -0.362260 15 1 0 -0.688732 -0.939793 -0.450658 16 1 0 -0.310446 0.795017 -0.431775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500205 0.000000 3 O 2.443174 1.319173 0.000000 4 H 2.467952 1.911567 0.973047 0.000000 5 N 2.476174 1.305984 2.229816 3.069289 0.000000 6 C 3.849720 2.440586 2.680451 3.652467 1.479805 7 H 4.063395 2.566500 2.245924 3.172530 2.121866 8 H 4.415417 3.082976 3.320693 4.266309 2.104295 9 H 4.473308 3.179730 3.525292 4.472294 2.094686 10 C 2.941489 2.444583 3.620115 4.351740 1.474451 11 H 2.493645 2.594638 3.898277 4.441062 2.128847 12 H 3.556806 3.082022 4.186026 4.924119 2.105363 13 H 3.794426 3.190978 4.236664 5.030819 2.091756 14 H 1.092791 2.143468 2.549463 2.144795 3.352170 15 H 1.093647 2.152737 3.208631 3.296358 2.784032 16 H 1.095951 2.145979 3.115890 3.162286 2.862527 6 7 8 9 10 6 C 0.000000 7 H 1.086730 0.000000 8 H 1.093576 1.785533 0.000000 9 H 1.092548 1.784608 1.784382 0.000000 10 C 2.488769 3.415019 2.806077 2.648502 0.000000 11 H 3.421285 4.237368 3.710115 3.695513 1.087673 12 H 2.824515 3.732046 3.328475 2.552158 1.093877 13 H 2.637482 3.677845 2.521019 2.804175 1.092539 14 H 4.579925 4.564844 5.186518 5.252633 4.008343 15 H 4.197941 4.531011 4.871269 4.579924 2.859677 16 H 4.253435 4.604708 4.577101 4.952204 3.027571 11 12 13 14 15 11 H 0.000000 12 H 1.784706 0.000000 13 H 1.774576 1.781128 0.000000 14 H 3.580438 4.572379 4.855939 0.000000 15 H 2.303384 3.183697 3.855617 1.769539 0.000000 16 H 2.346184 3.841731 3.659207 1.770902 1.775676 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697364 0.959984 0.012162 2 6 0 -0.677054 -0.139775 0.001585 3 8 0 -1.066258 -1.400102 -0.016067 4 1 0 -2.035495 -1.484663 -0.000240 5 7 0 0.612369 0.067546 0.001159 6 6 0 1.590165 -1.043136 0.012341 7 1 0 1.090340 -1.990700 0.194766 8 1 0 2.102352 -1.071179 -0.953468 9 1 0 2.317492 -0.846939 0.803646 10 6 0 1.208459 1.416078 -0.010826 11 1 0 0.464650 2.178549 -0.230867 12 1 0 1.666931 1.615822 0.962042 13 1 0 1.981622 1.441126 -0.782339 14 1 0 -2.702207 0.549208 0.137647 15 1 0 -1.513685 1.662463 0.829995 16 1 0 -1.673755 1.515406 -0.932326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7115518 3.3446417 2.0316700 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.9270783183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.59D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001956 -0.000254 0.000793 Ang= 0.24 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189333009 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113028 0.000012315 -0.000132407 2 6 0.000127206 -0.000053680 0.000101761 3 8 0.000002430 0.000017395 -0.000015355 4 1 -0.000013589 -0.000002668 -0.000007490 5 7 -0.000101782 0.000115209 0.000013059 6 6 -0.000046491 0.000017446 -0.000036853 7 1 -0.000060776 -0.000049967 -0.000048993 8 1 0.000037423 0.000007853 -0.000001470 9 1 -0.000078735 0.000029146 0.000013577 10 6 0.000002630 -0.000102001 -0.000006319 11 1 -0.000039495 0.000000157 0.000128859 12 1 -0.000013413 -0.000077391 0.000029153 13 1 0.000054980 0.000047613 0.000044787 14 1 -0.000049980 0.000054063 -0.000014811 15 1 0.000001082 -0.000006771 0.000026339 16 1 0.000065480 -0.000008720 -0.000093837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132407 RMS 0.000059172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345444 RMS 0.000092825 Search for a local minimum. Step number 33 out of a maximum of 74 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 12 13 14 15 16 17 18 19 20 21 22 23 24 27 26 29 28 30 32 33 DE= -9.19D-05 DEPred=-1.09D-04 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 1.4976D+00 7.0064D-01 Trust test= 8.42D-01 RLast= 2.34D-01 DXMaxT set to 8.90D-01 ITU= 1 0 -1 0 0 0 0 0 0 1 0 0 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00008 0.00019 0.00111 0.00887 0.01208 Eigenvalues --- 0.01697 0.03257 0.05978 0.06868 0.07379 Eigenvalues --- 0.07514 0.07701 0.07787 0.13240 0.14446 Eigenvalues --- 0.15652 0.15940 0.16184 0.16283 0.16419 Eigenvalues --- 0.17149 0.17477 0.19715 0.20269 0.24525 Eigenvalues --- 0.29605 0.32140 0.33197 0.33777 0.33815 Eigenvalues --- 0.33843 0.34003 0.34075 0.34706 0.35185 Eigenvalues --- 0.35856 0.36779 0.39678 0.44617 0.48799 Eigenvalues --- 0.56658 0.63278 Eigenvalue 1 is 8.37D-05 Eigenvector: D3 D5 D1 D4 D6 1 0.41515 0.41037 0.38886 0.38480 0.38003 D2 D12 D7 D11 D22 1 0.35852 -0.11623 -0.10215 -0.09712 -0.08831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 RFO step: Lambda=-1.52353358D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.24752 0.05855 0.24385 0.94512 Iteration 1 RMS(Cart)= 0.00817791 RMS(Int)= 0.00006378 Iteration 2 RMS(Cart)= 0.00006611 RMS(Int)= 0.00000767 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83498 0.00022 -0.00020 -0.00131 -0.00151 2.83346 R2 2.06508 -0.00005 0.00005 0.00049 0.00054 2.06562 R3 2.06669 -0.00001 -0.00015 -0.00037 -0.00052 2.06618 R4 2.07105 0.00001 -0.00014 0.00023 0.00009 2.07114 R5 2.49288 -0.00002 -0.00103 0.00286 0.00183 2.49470 R6 2.46795 0.00028 -0.00037 0.00085 0.00048 2.46843 R7 1.83879 -0.00001 0.00006 -0.00105 -0.00099 1.83780 R8 2.79643 -0.00007 -0.00017 0.00044 0.00027 2.79670 R9 2.78631 -0.00010 -0.00017 0.00175 0.00158 2.78789 R10 2.05362 -0.00006 -0.00006 0.00040 0.00034 2.05396 R11 2.06656 0.00000 -0.00006 0.00025 0.00019 2.06675 R12 2.06462 0.00004 0.00017 -0.00057 -0.00039 2.06422 R13 2.05540 -0.00013 0.00019 0.00025 0.00044 2.05584 R14 2.06713 0.00008 0.00002 -0.00041 -0.00040 2.06673 R15 2.06460 0.00003 -0.00001 -0.00010 -0.00012 2.06448 A1 1.92904 0.00002 -0.00062 -0.00049 -0.00110 1.92794 A2 1.94112 -0.00006 0.00022 0.00033 0.00056 1.94168 A3 1.92921 0.00014 -0.00004 -0.00072 -0.00075 1.92846 A4 1.88600 0.00001 -0.00058 0.00198 0.00140 1.88740 A5 1.88522 -0.00010 0.00073 -0.00157 -0.00083 1.88439 A6 1.89158 -0.00002 0.00029 0.00048 0.00077 1.89235 A7 2.09417 -0.00013 -0.00084 0.00030 -0.00055 2.09363 A8 2.15930 0.00021 0.00018 0.00044 0.00062 2.15992 A9 2.02969 -0.00007 0.00065 -0.00073 -0.00008 2.02961 A10 1.95702 -0.00003 -0.00026 0.00169 0.00144 1.95845 A11 2.13321 0.00003 0.00009 -0.00092 -0.00081 2.13240 A12 2.14640 0.00032 0.00007 -0.00080 -0.00072 2.14569 A13 2.00357 -0.00035 -0.00021 0.00172 0.00152 2.00509 A14 1.93030 -0.00004 0.00017 0.00028 0.00046 1.93075 A15 1.89869 0.00001 -0.00046 0.00146 0.00100 1.89969 A16 1.88659 0.00001 0.00030 -0.00189 -0.00158 1.88500 A17 1.91911 0.00002 0.00019 -0.00053 -0.00034 1.91877 A18 1.91897 0.00002 -0.00014 0.00051 0.00037 1.91934 A19 1.90971 -0.00001 -0.00008 0.00017 0.00009 1.90980 A20 1.94585 0.00007 -0.00018 -0.00012 -0.00028 1.94557 A21 1.90628 -0.00003 0.00015 -0.00005 0.00011 1.90638 A22 1.88894 -0.00013 0.00057 0.00013 0.00071 1.88965 A23 1.91616 0.00002 -0.00008 -0.00045 -0.00052 1.91564 A24 1.90182 0.00001 -0.00080 0.00073 -0.00004 1.90178 A25 1.90419 0.00006 0.00030 -0.00024 0.00005 1.90424 D1 0.13165 0.00000 -0.00057 0.00499 0.00442 0.13607 D2 -3.01701 0.00000 -0.00129 0.00509 0.00380 -3.01321 D3 2.22657 -0.00001 -0.00156 0.00737 0.00581 2.23238 D4 -0.92209 -0.00002 -0.00227 0.00747 0.00519 -0.91690 D5 -1.95456 0.00002 -0.00108 0.00772 0.00664 -1.94792 D6 1.17997 0.00002 -0.00179 0.00781 0.00602 1.18599 D7 -0.02258 -0.00001 0.00071 -0.00502 -0.00431 -0.02690 D8 3.12556 0.00000 0.00138 -0.00512 -0.00374 3.12182 D9 3.12420 -0.00001 -0.00150 0.00212 0.00060 3.12479 D10 -0.01774 0.00001 0.00199 -0.00750 -0.00549 -0.02322 D11 -0.02422 -0.00001 -0.00220 0.00221 0.00000 -0.02423 D12 3.11703 0.00001 0.00130 -0.00740 -0.00609 3.11094 D13 -0.17228 -0.00005 0.01109 -0.03368 -0.02260 -0.19488 D14 1.93718 -0.00004 0.01114 -0.03323 -0.02209 1.91508 D15 -2.27389 -0.00005 0.01096 -0.03328 -0.02233 -2.29622 D16 2.96963 -0.00007 0.00782 -0.02480 -0.01697 2.95266 D17 -1.20410 -0.00006 0.00787 -0.02434 -0.01647 -1.22057 D18 0.86802 -0.00007 0.00769 -0.02440 -0.01670 0.85131 D19 -0.21101 -0.00003 -0.00070 0.00847 0.00777 -0.20324 D20 1.90965 0.00001 -0.00078 0.00779 0.00701 1.91666 D21 -2.30241 -0.00001 -0.00003 0.00755 0.00753 -2.29488 D22 2.93026 -0.00001 0.00259 -0.00049 0.00209 2.93236 D23 -1.23226 0.00003 0.00251 -0.00116 0.00133 -1.23093 D24 0.83886 0.00001 0.00326 -0.00141 0.00186 0.84072 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.035622 0.001800 NO RMS Displacement 0.008180 0.001200 NO Predicted change in Energy=-3.266570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023326 -0.182052 -0.027310 2 6 0 -0.093833 -0.172156 1.470403 3 8 0 1.014384 -0.254323 2.183054 4 1 0 1.805458 -0.340491 1.623966 5 7 0 -1.209002 -0.076893 2.143886 6 6 0 -1.239870 -0.091483 3.623442 7 1 0 -0.272474 -0.383572 4.023691 8 1 0 -1.505253 0.907409 3.981099 9 1 0 -2.004690 -0.805081 3.938139 10 6 0 -2.527645 0.060760 1.496813 11 1 0 -2.429653 0.275080 0.434738 12 1 0 -3.095677 -0.863306 1.636635 13 1 0 -3.060693 0.884359 1.977490 14 1 0 0.994694 -0.399839 -0.360518 15 1 0 -0.689255 -0.939028 -0.450384 16 1 0 -0.309411 0.795756 -0.431365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499405 0.000000 3 O 2.442904 1.320140 0.000000 4 H 2.469062 1.912910 0.972523 0.000000 5 N 2.476081 1.306237 2.230798 3.070304 0.000000 6 C 3.849179 2.440386 2.680093 3.651566 1.479951 7 H 4.063655 2.568245 2.249589 3.174639 2.122452 8 H 4.410258 3.075900 3.306231 4.251369 2.105224 9 H 4.476467 3.184602 3.535317 4.482016 2.093496 10 C 2.941687 2.445074 3.621626 4.353499 1.475287 11 H 2.492563 2.593970 3.898496 4.441774 2.129568 12 H 3.559798 3.084864 4.190709 4.928957 2.106013 13 H 3.792368 3.189925 4.236167 5.030374 2.092954 14 H 1.093080 2.142196 2.547808 2.144537 3.351508 15 H 1.093373 2.152218 3.210327 3.299206 2.782741 16 H 1.095999 2.144773 3.112923 3.160397 2.864035 6 7 8 9 10 6 C 0.000000 7 H 1.086908 0.000000 8 H 1.093678 1.785550 0.000000 9 H 1.092340 1.784814 1.784350 0.000000 10 C 2.490802 3.415895 2.816696 2.642582 0.000000 11 H 3.423126 4.238847 3.719010 3.690686 1.087906 12 H 2.826151 3.728090 3.340866 2.547658 1.093668 13 H 2.641368 3.683579 2.536607 2.795264 1.092477 14 H 4.578242 4.563690 5.177671 5.257279 4.008579 15 H 4.197329 4.527646 4.869622 4.583388 2.858467 16 H 4.253752 4.608655 4.573001 4.952698 3.029629 11 12 13 14 15 11 H 0.000000 12 H 1.784395 0.000000 13 H 1.774688 1.780937 0.000000 14 H 3.579679 4.575430 4.854030 0.000000 15 H 2.299236 3.186260 3.852666 1.770447 0.000000 16 H 2.348758 3.846088 3.657866 1.770637 1.775984 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.695918 0.961547 0.013407 2 6 0 -0.677011 -0.138418 0.002296 3 8 0 -1.068164 -1.399109 -0.018315 4 1 0 -2.036822 -1.483829 -0.000245 5 7 0 0.612952 0.067121 0.003502 6 6 0 1.588359 -1.045865 0.013334 7 1 0 1.089716 -1.990151 0.215941 8 1 0 2.085922 -1.088123 -0.959690 9 1 0 2.327621 -0.840029 0.790720 10 6 0 1.210344 1.415948 -0.012710 11 1 0 0.465613 2.178764 -0.229564 12 1 0 1.673301 1.616507 0.957628 13 1 0 1.979767 1.440432 -0.787885 14 1 0 -2.700660 0.550465 0.141187 15 1 0 -1.509977 1.665731 0.828891 16 1 0 -1.674482 1.513988 -0.932935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7079317 3.3449962 2.0311688 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.8872022032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.59D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000399 -0.000370 0.000558 Ang= 0.09 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189333920 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495759 0.000200960 -0.000356197 2 6 0.000671247 -0.000121016 0.000936201 3 8 -0.001300646 0.000092940 0.000154458 4 1 0.000261964 -0.000032956 -0.000433244 5 7 0.000128941 0.000304079 -0.000323813 6 6 -0.000202905 0.000035138 -0.000116112 7 1 -0.000113818 -0.000057972 -0.000169898 8 1 0.000029266 -0.000010792 -0.000039018 9 1 -0.000094241 -0.000010500 0.000141020 10 6 0.000365729 -0.000171893 -0.000018824 11 1 -0.000024418 -0.000001399 0.000309545 12 1 -0.000026648 -0.000192648 0.000097809 13 1 0.000113497 0.000104689 0.000142202 14 1 -0.000286797 -0.000008239 -0.000079788 15 1 -0.000024574 -0.000095463 -0.000089011 16 1 0.000007643 -0.000034927 -0.000155331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300646 RMS 0.000308422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001026990 RMS 0.000247789 Search for a local minimum. Step number 34 out of a maximum of 74 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 14 15 16 17 18 19 20 21 22 23 24 27 26 29 28 30 32 33 34 DE= -9.10D-07 DEPred=-3.27D-06 R= 2.79D-01 Trust test= 2.79D-01 RLast= 5.30D-02 DXMaxT set to 8.90D-01 ITU= 0 1 0 -1 0 0 0 0 0 0 1 0 0 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00008 0.00014 0.00188 0.00941 0.01199 Eigenvalues --- 0.01788 0.03267 0.06589 0.06897 0.07251 Eigenvalues --- 0.07525 0.07742 0.07858 0.13694 0.15363 Eigenvalues --- 0.15650 0.15960 0.16190 0.16317 0.16462 Eigenvalues --- 0.17186 0.18004 0.19658 0.22013 0.24806 Eigenvalues --- 0.31555 0.32960 0.33696 0.33795 0.33823 Eigenvalues --- 0.33968 0.34102 0.34393 0.34730 0.35545 Eigenvalues --- 0.36253 0.38765 0.44453 0.44723 0.52107 Eigenvalues --- 0.62913 0.87581 Eigenvalue 1 is 8.06D-05 Eigenvector: D3 D5 D1 D4 D6 1 0.41568 0.40591 0.39569 0.38240 0.37262 D2 D12 D7 D11 D10 1 0.36241 -0.12898 -0.10638 -0.10531 -0.09697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-4.73209097D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58379 -0.49859 0.03032 0.22649 0.65799 Iteration 1 RMS(Cart)= 0.01504335 RMS(Int)= 0.00013935 Iteration 2 RMS(Cart)= 0.00015337 RMS(Int)= 0.00000725 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83346 0.00069 0.00034 0.00031 0.00065 2.83412 R2 2.06562 -0.00024 -0.00013 -0.00011 -0.00025 2.06538 R3 2.06618 0.00011 -0.00007 0.00104 0.00097 2.06714 R4 2.07114 0.00003 -0.00002 -0.00097 -0.00099 2.07015 R5 2.49470 -0.00103 -0.00160 -0.00144 -0.00304 2.49166 R6 2.46843 -0.00014 -0.00055 0.00016 -0.00039 2.46804 R7 1.83780 0.00047 0.00046 -0.00110 -0.00065 1.83715 R8 2.79670 -0.00018 -0.00023 -0.00027 -0.00050 2.79620 R9 2.78789 -0.00064 -0.00060 0.00019 -0.00041 2.78748 R10 2.05396 -0.00015 -0.00014 0.00004 -0.00010 2.05386 R11 2.06675 -0.00003 -0.00011 0.00020 0.00009 2.06684 R12 2.06422 0.00011 0.00025 -0.00035 -0.00009 2.06413 R13 2.05584 -0.00031 0.00005 0.00004 0.00009 2.05594 R14 2.06673 0.00019 0.00026 -0.00005 0.00020 2.06693 R15 2.06448 0.00009 -0.00011 -0.00009 -0.00020 2.06429 A1 1.92794 0.00019 -0.00012 -0.00005 -0.00017 1.92777 A2 1.94168 -0.00002 0.00034 -0.00476 -0.00442 1.93726 A3 1.92846 0.00020 -0.00011 0.00482 0.00471 1.93317 A4 1.88740 -0.00015 -0.00096 0.00128 0.00033 1.88773 A5 1.88439 -0.00013 0.00089 -0.00192 -0.00102 1.88337 A6 1.89235 -0.00010 -0.00005 0.00064 0.00059 1.89294 A7 2.09363 0.00005 -0.00040 -0.00098 -0.00137 2.09226 A8 2.15992 0.00034 -0.00008 -0.00169 -0.00177 2.15815 A9 2.02961 -0.00039 0.00047 0.00269 0.00316 2.03277 A10 1.95845 -0.00037 -0.00077 0.00124 0.00047 1.95893 A11 2.13240 0.00008 0.00022 -0.00076 -0.00052 2.13187 A12 2.14569 0.00053 0.00005 0.00017 0.00023 2.14592 A13 2.00509 -0.00061 -0.00031 0.00059 0.00030 2.00539 A14 1.93075 -0.00021 -0.00015 -0.00095 -0.00111 1.92964 A15 1.89969 -0.00003 -0.00048 0.00048 -0.00001 1.89968 A16 1.88500 0.00021 0.00067 0.00161 0.00228 1.88728 A17 1.91877 0.00009 0.00027 -0.00054 -0.00028 1.91849 A18 1.91934 -0.00001 -0.00028 -0.00055 -0.00083 1.91851 A19 1.90980 -0.00005 -0.00002 0.00002 0.00000 1.90980 A20 1.94557 0.00008 -0.00021 -0.00070 -0.00089 1.94468 A21 1.90638 -0.00010 0.00073 -0.00077 -0.00003 1.90635 A22 1.88965 -0.00029 -0.00035 0.00096 0.00061 1.89026 A23 1.91564 0.00009 0.00066 -0.00169 -0.00102 1.91461 A24 1.90178 0.00008 -0.00115 0.00209 0.00096 1.90274 A25 1.90424 0.00014 0.00024 0.00018 0.00042 1.90466 D1 0.13607 0.00005 0.00624 -0.03915 -0.03291 0.10316 D2 -3.01321 0.00006 0.00549 -0.03500 -0.02951 -3.04273 D3 2.23238 -0.00002 0.00518 -0.04069 -0.03551 2.19687 D4 -0.91690 -0.00001 0.00444 -0.03655 -0.03211 -0.94901 D5 -1.94792 -0.00003 0.00526 -0.03981 -0.03455 -1.98246 D6 1.18599 -0.00002 0.00451 -0.03566 -0.03115 1.15484 D7 -0.02690 0.00001 0.00146 0.01170 0.01316 -0.01374 D8 3.12182 0.00000 0.00215 0.00787 0.01002 3.13184 D9 3.12479 -0.00001 -0.00277 0.01148 0.00870 3.13349 D10 -0.02322 0.00004 0.00352 0.00967 0.01320 -0.01002 D11 -0.02423 0.00000 -0.00349 0.01547 0.01197 -0.01225 D12 3.11094 0.00005 0.00280 0.01366 0.01647 3.12741 D13 -0.19488 -0.00002 0.01098 -0.01469 -0.00372 -0.19859 D14 1.91508 -0.00006 0.01091 -0.01565 -0.00475 1.91033 D15 -2.29622 -0.00001 0.01099 -0.01445 -0.00347 -2.29969 D16 2.95266 -0.00007 0.00513 -0.01302 -0.00788 2.94478 D17 -1.22057 -0.00010 0.00506 -0.01398 -0.00892 -1.22949 D18 0.85131 -0.00006 0.00514 -0.01278 -0.00763 0.84368 D19 -0.20324 -0.00008 -0.02051 -0.00538 -0.02590 -0.22914 D20 1.91666 0.00002 -0.01929 -0.00849 -0.02778 1.88888 D21 -2.29488 -0.00003 -0.01880 -0.00815 -0.02694 -2.32182 D22 2.93236 -0.00003 -0.01462 -0.00708 -0.02170 2.91066 D23 -1.23093 0.00007 -0.01339 -0.01018 -0.02358 -1.25451 D24 0.84072 0.00001 -0.01290 -0.00985 -0.02274 0.81798 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.047968 0.001800 NO RMS Displacement 0.015039 0.001200 NO Predicted change in Energy=-5.007766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023711 -0.179453 -0.026043 2 6 0 -0.093642 -0.175891 1.472071 3 8 0 1.013392 -0.274281 2.181520 4 1 0 1.803621 -0.355089 1.621036 5 7 0 -1.208774 -0.074483 2.144318 6 6 0 -1.240025 -0.084635 3.623638 7 1 0 -0.274526 -0.382879 4.023780 8 1 0 -1.497003 0.917522 3.978433 9 1 0 -2.009468 -0.791275 3.942568 10 6 0 -2.526916 0.060615 1.496177 11 1 0 -2.427453 0.293250 0.438049 12 1 0 -3.085324 -0.871987 1.617735 13 1 0 -3.070239 0.870014 1.989079 14 1 0 0.998469 -0.374455 -0.360200 15 1 0 -0.673273 -0.952451 -0.446909 16 1 0 -0.331373 0.790617 -0.431471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499749 0.000000 3 O 2.440882 1.318531 0.000000 4 H 2.466345 1.911521 0.972180 0.000000 5 N 2.475048 1.306032 2.231440 3.070357 0.000000 6 C 3.848192 2.439623 2.682081 3.653402 1.479684 7 H 4.062678 2.566473 2.250433 3.176893 2.121392 8 H 4.405652 3.073568 3.309286 4.250997 2.105024 9 H 4.479668 3.186289 3.536418 4.485467 2.094899 10 C 2.939528 2.444859 3.621551 4.352236 1.475072 11 H 2.493353 2.595374 3.898871 4.440922 2.128793 12 H 3.543316 3.075049 4.180261 4.916196 2.105883 13 H 3.800452 3.197083 4.245290 5.038933 2.093138 14 H 1.092950 2.142278 2.543737 2.138678 3.351793 15 H 1.093885 2.149767 3.195839 3.281500 2.787839 16 H 1.095475 2.148052 3.125720 3.175474 2.855333 6 7 8 9 10 6 C 0.000000 7 H 1.086855 0.000000 8 H 1.093725 1.785371 0.000000 9 H 1.092291 1.784211 1.784347 0.000000 10 C 2.490638 3.414488 2.820745 2.641647 0.000000 11 H 3.420637 4.236710 3.713457 3.692229 1.087955 12 H 2.837023 3.732140 3.361250 2.562972 1.093775 13 H 2.633025 3.677739 2.536702 2.775110 1.092373 14 H 4.578845 4.565071 5.169170 5.266426 4.007963 15 H 4.200436 4.524431 4.874318 4.591176 2.870170 16 H 4.246837 4.607558 4.563118 4.944755 3.011501 11 12 13 14 15 11 H 0.000000 12 H 1.783881 0.000000 13 H 1.775253 1.781206 0.000000 14 H 3.580499 4.564771 4.860268 0.000000 15 H 2.326385 3.176038 3.873095 1.770966 0.000000 16 H 2.323142 3.814151 3.656057 1.769450 1.776350 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694121 0.962031 0.006429 2 6 0 -0.676396 -0.139540 0.001258 3 8 0 -1.070433 -1.397777 -0.008662 4 1 0 -2.039080 -1.480064 0.000619 5 7 0 0.613265 0.066595 0.001379 6 6 0 1.588469 -1.046247 0.006331 7 1 0 1.089591 -1.990039 0.210365 8 1 0 2.081250 -1.088464 -0.969179 9 1 0 2.331952 -0.843288 0.780373 10 6 0 1.210198 1.415468 -0.005749 11 1 0 0.469287 2.176649 -0.240909 12 1 0 1.650326 1.619744 0.974507 13 1 0 1.996964 1.438457 -0.763213 14 1 0 -2.701734 0.550613 0.106370 15 1 0 -1.522688 1.650138 0.839318 16 1 0 -1.654169 1.532034 -0.928218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110203 3.3455891 2.0318023 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.9403625217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.59D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000399 0.000609 0.000283 Ang= -0.09 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189324407 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000390791 -0.000422324 -0.000326612 2 6 -0.000065846 0.000138840 -0.000687546 3 8 -0.000691055 0.000337060 0.001481864 4 1 0.000488174 -0.000109349 -0.000567262 5 7 0.000077688 0.000365136 0.000265272 6 6 0.000017867 -0.000145993 0.000112384 7 1 -0.000066320 -0.000060705 -0.000041055 8 1 -0.000009941 -0.000019091 -0.000103436 9 1 -0.000133044 -0.000048761 0.000004838 10 6 0.000373977 -0.000172995 -0.000273082 11 1 -0.000092950 0.000080627 0.000283731 12 1 -0.000062362 -0.000155971 0.000180891 13 1 0.000174061 0.000115377 0.000079000 14 1 -0.000253155 -0.000127395 -0.000137883 15 1 0.000046928 0.000094039 -0.000278990 16 1 -0.000194813 0.000131504 0.000007887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001481864 RMS 0.000331429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001163232 RMS 0.000277176 Search for a local minimum. Step number 35 out of a maximum of 74 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 16 17 18 19 20 21 22 23 24 27 26 29 28 30 32 33 34 35 DE= 9.51D-06 DEPred=-5.01D-06 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.07D-01 DXMaxT set to 4.45D-01 ITU= -1 0 1 0 -1 0 0 0 0 0 0 1 0 0 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00002 0.00111 0.00181 0.01051 0.01278 Eigenvalues --- 0.02156 0.03389 0.06721 0.07081 0.07303 Eigenvalues --- 0.07533 0.07736 0.07854 0.15037 0.15559 Eigenvalues --- 0.15612 0.16017 0.16294 0.16361 0.16566 Eigenvalues --- 0.17220 0.17973 0.19850 0.23106 0.24397 Eigenvalues --- 0.31287 0.32951 0.33728 0.33794 0.33821 Eigenvalues --- 0.33887 0.34134 0.34396 0.34724 0.35526 Eigenvalues --- 0.36385 0.38752 0.42323 0.47228 0.52874 Eigenvalues --- 0.62371 0.88602 Eigenvalue 1 is 1.75D-05 Eigenvector: D22 D19 D23 D24 D20 1 0.29152 0.28275 0.27497 0.27232 0.26620 D21 D5 D3 D1 D6 1 0.26355 -0.23149 -0.22948 -0.21913 -0.21859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-8.83667994D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.08055 0.60127 0.18330 -0.01655 0.15144 Iteration 1 RMS(Cart)= 0.02193759 RMS(Int)= 0.00034938 Iteration 2 RMS(Cart)= 0.00038353 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83412 0.00074 -0.00053 0.00023 -0.00029 2.83382 R2 2.06538 -0.00017 0.00020 -0.00010 0.00011 2.06548 R3 2.06714 0.00001 -0.00121 0.00007 -0.00115 2.06600 R4 2.07015 0.00017 0.00120 0.00013 0.00133 2.07148 R5 2.49166 0.00030 0.00177 -0.00007 0.00170 2.49336 R6 2.46804 0.00002 0.00004 -0.00001 0.00003 2.46807 R7 1.83715 0.00073 0.00090 0.00005 0.00096 1.83811 R8 2.79620 -0.00002 0.00039 0.00005 0.00043 2.79663 R9 2.78748 -0.00048 0.00036 -0.00012 0.00024 2.78772 R10 2.05386 -0.00006 0.00010 0.00005 0.00015 2.05400 R11 2.06684 -0.00005 -0.00011 0.00006 -0.00004 2.06680 R12 2.06413 0.00013 0.00013 -0.00014 -0.00001 2.06412 R13 2.05594 -0.00027 0.00001 -0.00008 -0.00008 2.05586 R14 2.06693 0.00018 0.00015 0.00001 0.00016 2.06710 R15 2.06429 0.00003 -0.00018 0.00003 -0.00014 2.06414 A1 1.92777 0.00028 0.00011 0.00043 0.00054 1.92831 A2 1.93726 0.00037 0.00501 0.00003 0.00505 1.94230 A3 1.93317 -0.00024 -0.00517 -0.00013 -0.00530 1.92787 A4 1.88773 -0.00029 -0.00059 0.00000 -0.00059 1.88714 A5 1.88337 0.00004 0.00123 -0.00015 0.00108 1.88444 A6 1.89294 -0.00017 -0.00061 -0.00020 -0.00081 1.89212 A7 2.09226 0.00073 0.00139 0.00055 0.00195 2.09421 A8 2.15815 0.00043 0.00158 -0.00040 0.00118 2.15933 A9 2.03277 -0.00116 -0.00299 -0.00015 -0.00315 2.02962 A10 1.95893 -0.00033 -0.00071 0.00001 -0.00070 1.95823 A11 2.13187 0.00014 0.00025 -0.00018 0.00009 2.13196 A12 2.14592 0.00030 -0.00077 -0.00009 -0.00085 2.14507 A13 2.00539 -0.00044 0.00047 0.00027 0.00076 2.00615 A14 1.92964 0.00001 0.00065 -0.00027 0.00038 1.93003 A15 1.89968 -0.00012 0.00036 0.00040 0.00076 1.90044 A16 1.88728 -0.00004 -0.00216 -0.00001 -0.00217 1.88511 A17 1.91849 0.00009 0.00034 -0.00013 0.00021 1.91869 A18 1.91851 0.00002 0.00059 -0.00005 0.00055 1.91906 A19 1.90980 0.00004 0.00018 0.00007 0.00025 1.91004 A20 1.94468 0.00020 0.00042 -0.00007 0.00036 1.94504 A21 1.90635 -0.00009 0.00178 -0.00007 0.00172 1.90807 A22 1.89026 -0.00036 -0.00200 -0.00030 -0.00230 1.88796 A23 1.91461 0.00012 0.00242 0.00008 0.00251 1.91712 A24 1.90274 -0.00001 -0.00248 0.00043 -0.00204 1.90070 A25 1.90466 0.00013 -0.00025 -0.00009 -0.00034 1.90432 D1 0.10316 0.00003 0.05052 0.00340 0.05392 0.15707 D2 -3.04273 0.00003 0.04638 0.00349 0.04988 -2.99285 D3 2.19687 0.00009 0.05313 0.00371 0.05684 2.25372 D4 -0.94901 0.00008 0.04900 0.00380 0.05280 -0.89621 D5 -1.98246 -0.00005 0.05222 0.00340 0.05562 -1.92684 D6 1.15484 -0.00005 0.04809 0.00349 0.05158 1.20642 D7 -0.01374 -0.00005 -0.01298 -0.00110 -0.01408 -0.02781 D8 3.13184 -0.00005 -0.00916 -0.00118 -0.01034 3.12151 D9 3.13349 -0.00020 -0.01222 0.00126 -0.01097 3.12253 D10 -0.01002 -0.00013 -0.01092 -0.00194 -0.01285 -0.02287 D11 -0.01225 -0.00021 -0.01621 0.00135 -0.01486 -0.02712 D12 3.12741 -0.00014 -0.01490 -0.00185 -0.01674 3.11068 D13 -0.19859 -0.00002 -0.00561 -0.01151 -0.01712 -0.21571 D14 1.91033 0.00003 -0.00455 -0.01159 -0.01614 1.89418 D15 -2.29969 -0.00002 -0.00537 -0.01128 -0.01666 -2.31635 D16 2.94478 -0.00008 -0.00683 -0.00855 -0.01538 2.92940 D17 -1.22949 -0.00004 -0.00578 -0.00863 -0.01440 -1.24389 D18 0.84368 -0.00009 -0.00660 -0.00832 -0.01492 0.82876 D19 -0.22914 -0.00012 -0.02279 0.00276 -0.02004 -0.24917 D20 1.88888 0.00010 -0.01827 0.00278 -0.01550 1.87338 D21 -2.32182 0.00000 -0.01873 0.00246 -0.01626 -2.33808 D22 2.91066 -0.00005 -0.02156 -0.00023 -0.02179 2.88887 D23 -1.25451 0.00016 -0.01704 -0.00021 -0.01725 -1.27176 D24 0.81798 0.00006 -0.01750 -0.00052 -0.01802 0.79996 Item Value Threshold Converged? Maximum Force 0.001163 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.092199 0.001800 NO RMS Displacement 0.021939 0.001200 NO Predicted change in Energy=-1.849753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024314 -0.186464 -0.026923 2 6 0 -0.093747 -0.170180 1.470974 3 8 0 1.014266 -0.245383 2.183398 4 1 0 1.805468 -0.332206 1.624310 5 7 0 -1.208910 -0.074989 2.144108 6 6 0 -1.239132 -0.085981 3.623671 7 1 0 -0.276992 -0.395924 4.023226 8 1 0 -1.484901 0.918334 3.980229 9 1 0 -2.016801 -0.784563 3.940373 10 6 0 -2.527584 0.055715 1.495861 11 1 0 -2.429556 0.310641 0.442789 12 1 0 -3.077246 -0.884178 1.600755 13 1 0 -3.078969 0.850894 2.002594 14 1 0 0.989326 -0.423245 -0.360290 15 1 0 -0.703709 -0.932574 -0.447636 16 1 0 -0.293444 0.795242 -0.433658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499594 0.000000 3 O 2.442876 1.319430 0.000000 4 H 2.468991 1.912272 0.972687 0.000000 5 N 2.475695 1.306046 2.230042 3.069662 0.000000 6 C 3.848729 2.439897 2.679103 3.650707 1.479913 7 H 4.063425 2.568760 2.252770 3.177341 2.121922 8 H 4.405810 3.068637 3.290695 4.235651 2.105755 9 H 4.479639 3.189597 3.544720 4.492051 2.093503 10 C 2.940048 2.444424 3.620506 4.352278 1.475198 11 H 2.500586 2.596989 3.898562 4.443497 2.129124 12 H 3.529381 3.070488 4.181865 4.913870 2.107297 13 H 3.811295 3.199494 4.241354 5.039896 2.091509 14 H 1.093007 2.142573 2.550021 2.147792 3.350452 15 H 1.093279 2.152758 3.216522 3.308984 2.776296 16 H 1.096180 2.144654 3.105155 3.148302 2.870584 6 7 8 9 10 6 C 0.000000 7 H 1.086933 0.000000 8 H 1.093702 1.785544 0.000000 9 H 1.092285 1.784613 1.784479 0.000000 10 C 2.491538 3.414193 2.829025 2.634882 0.000000 11 H 3.419419 4.237014 3.711488 3.688214 1.087914 12 H 2.847450 3.734726 3.383269 2.570657 1.093860 13 H 2.625001 3.672681 2.540993 2.749165 1.092297 14 H 4.577304 4.562841 5.173175 5.259567 4.005416 15 H 4.192725 4.523128 4.862316 4.582656 2.842607 16 H 4.258262 4.613346 4.573524 4.959626 3.043242 11 12 13 14 15 11 H 0.000000 12 H 1.785491 0.000000 13 H 1.773866 1.780998 0.000000 14 H 3.587795 4.538189 4.874185 0.000000 15 H 2.305859 3.135590 3.850487 1.770146 0.000000 16 H 2.359231 3.835210 3.701023 1.770761 1.775912 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696205 0.960201 0.014336 2 6 0 -0.676621 -0.139383 0.002224 3 8 0 -1.066209 -1.399803 -0.019218 4 1 0 -2.034936 -1.485400 -0.000195 5 7 0 0.612928 0.067544 0.002636 6 6 0 1.589050 -1.044747 0.014342 7 1 0 1.093604 -1.985574 0.239727 8 1 0 2.071461 -1.102750 -0.965505 9 1 0 2.340105 -0.826920 0.776940 10 6 0 1.207959 1.417321 -0.013144 11 1 0 0.471005 2.173811 -0.274252 12 1 0 1.633096 1.637011 0.970484 13 1 0 2.006359 1.428959 -0.758487 14 1 0 -2.698604 0.550729 0.163311 15 1 0 -1.498480 1.675962 0.816739 16 1 0 -1.689537 1.499435 -0.940019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7068294 3.3476234 2.0319894 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.9202084847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.59D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001544 -0.000479 -0.000750 Ang= 0.20 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189340579 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000331110 0.000145586 -0.000261184 2 6 0.000252155 -0.000106094 0.000369620 3 8 -0.000582924 0.000072107 0.000334295 4 1 0.000190928 -0.000028902 -0.000312500 5 7 -0.000005096 0.000261307 -0.000157130 6 6 -0.000114728 0.000014275 -0.000073206 7 1 -0.000082732 -0.000052985 -0.000103698 8 1 0.000021068 -0.000007624 -0.000032311 9 1 -0.000091000 -0.000010739 0.000076169 10 6 0.000236097 -0.000152780 0.000052220 11 1 -0.000019889 -0.000018700 0.000176659 12 1 -0.000021607 -0.000136165 0.000075250 13 1 0.000086629 0.000111406 0.000063201 14 1 -0.000184651 0.000000001 -0.000039280 15 1 -0.000022668 -0.000057936 -0.000049608 16 1 0.000007306 -0.000032757 -0.000118496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582924 RMS 0.000168915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477119 RMS 0.000151529 Search for a local minimum. Step number 36 out of a maximum of 74 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 19 20 21 22 23 24 27 26 29 28 30 32 33 34 35 36 DE= -1.62D-05 DEPred=-1.85D-05 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 7.4879D-01 4.4361D-01 Trust test= 8.74D-01 RLast= 1.48D-01 DXMaxT set to 4.45D-01 ITU= 1 -1 0 1 0 -1 0 0 0 0 0 0 1 0 0 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00034 0.00116 0.00174 0.01053 0.01218 Eigenvalues --- 0.02165 0.03387 0.06355 0.06985 0.07141 Eigenvalues --- 0.07531 0.07736 0.07863 0.14446 0.15379 Eigenvalues --- 0.15626 0.15995 0.16184 0.16330 0.16459 Eigenvalues --- 0.17165 0.17854 0.18887 0.22165 0.24453 Eigenvalues --- 0.31082 0.32745 0.33629 0.33735 0.33805 Eigenvalues --- 0.33832 0.34080 0.34343 0.34703 0.35425 Eigenvalues --- 0.36193 0.36942 0.38732 0.47289 0.52854 Eigenvalues --- 0.61066 0.85648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.87130947D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32291 -0.06482 -0.11587 -0.15778 0.01556 Iteration 1 RMS(Cart)= 0.00948781 RMS(Int)= 0.00007381 Iteration 2 RMS(Cart)= 0.00007660 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83382 0.00048 -0.00014 -0.00014 -0.00028 2.83354 R2 2.06548 -0.00016 0.00005 -0.00004 0.00001 2.06550 R3 2.06600 0.00007 -0.00019 -0.00002 -0.00021 2.06579 R4 2.07148 0.00002 0.00019 0.00001 0.00020 2.07168 R5 2.49336 -0.00032 -0.00015 -0.00022 -0.00037 2.49299 R6 2.46807 0.00003 0.00008 -0.00018 -0.00010 2.46797 R7 1.83811 0.00034 -0.00003 -0.00008 -0.00011 1.83801 R8 2.79663 -0.00013 0.00006 -0.00014 -0.00007 2.79656 R9 2.78772 -0.00043 0.00022 -0.00051 -0.00029 2.78743 R10 2.05400 -0.00009 0.00007 0.00009 0.00016 2.05417 R11 2.06680 -0.00003 0.00003 0.00005 0.00008 2.06688 R12 2.06412 0.00010 -0.00009 -0.00004 -0.00013 2.06399 R13 2.05586 -0.00018 0.00002 0.00014 0.00016 2.05602 R14 2.06710 0.00013 0.00005 0.00006 0.00011 2.06721 R15 2.06414 0.00007 -0.00011 0.00011 0.00000 2.06414 A1 1.92831 0.00011 -0.00003 0.00012 0.00009 1.92840 A2 1.94230 -0.00003 0.00058 -0.00006 0.00052 1.94283 A3 1.92787 0.00016 -0.00061 -0.00024 -0.00085 1.92702 A4 1.88714 -0.00008 0.00020 -0.00038 -0.00018 1.88696 A5 1.88444 -0.00009 -0.00014 0.00051 0.00037 1.88482 A6 1.89212 -0.00007 0.00000 0.00006 0.00006 1.89219 A7 2.09421 0.00003 0.00028 -0.00008 0.00020 2.09440 A8 2.15933 0.00023 0.00002 -0.00038 -0.00036 2.15896 A9 2.02962 -0.00026 -0.00030 0.00046 0.00016 2.02979 A10 1.95823 -0.00027 0.00031 0.00004 0.00035 1.95858 A11 2.13196 0.00008 -0.00022 -0.00006 -0.00028 2.13168 A12 2.14507 0.00036 -0.00028 0.00063 0.00035 2.14542 A13 2.00615 -0.00045 0.00050 -0.00057 -0.00007 2.00607 A14 1.93003 -0.00012 -0.00009 0.00011 0.00002 1.93004 A15 1.90044 -0.00002 0.00037 0.00039 0.00076 1.90119 A16 1.88511 0.00009 -0.00039 -0.00056 -0.00094 1.88417 A17 1.91869 0.00007 -0.00005 0.00008 0.00003 1.91872 A18 1.91906 0.00000 0.00005 -0.00007 -0.00002 1.91904 A19 1.91004 -0.00002 0.00011 0.00005 0.00016 1.91020 A20 1.94504 0.00006 -0.00010 0.00000 -0.00010 1.94494 A21 1.90807 -0.00007 0.00053 0.00030 0.00083 1.90890 A22 1.88796 -0.00019 -0.00049 -0.00023 -0.00073 1.88724 A23 1.91712 0.00006 0.00044 0.00023 0.00067 1.91779 A24 1.90070 0.00003 -0.00038 -0.00029 -0.00067 1.90003 A25 1.90432 0.00011 0.00000 -0.00003 -0.00003 1.90429 D1 0.15707 0.00004 0.00823 0.00159 0.00982 0.16690 D2 -2.99285 0.00004 0.00792 0.00142 0.00934 -2.98351 D3 2.25372 -0.00001 0.00884 0.00115 0.00999 2.26371 D4 -0.89621 -0.00002 0.00853 0.00099 0.00951 -0.88669 D5 -1.92684 -0.00001 0.00882 0.00103 0.00985 -1.91699 D6 1.20642 -0.00002 0.00850 0.00086 0.00937 1.21579 D7 -0.02781 0.00000 -0.00181 -0.00075 -0.00256 -0.03038 D8 3.12151 0.00000 -0.00152 -0.00059 -0.00211 3.11939 D9 3.12253 -0.00001 -0.00134 -0.00096 -0.00231 3.12022 D10 -0.02287 0.00003 -0.00169 -0.00147 -0.00316 -0.02603 D11 -0.02712 -0.00002 -0.00165 -0.00113 -0.00277 -0.02989 D12 3.11068 0.00003 -0.00199 -0.00163 -0.00363 3.10705 D13 -0.21571 -0.00003 -0.00945 -0.01258 -0.02202 -0.23774 D14 1.89418 -0.00003 -0.00933 -0.01216 -0.02149 1.87269 D15 -2.31635 -0.00002 -0.00922 -0.01220 -0.02142 -2.33777 D16 2.92940 -0.00007 -0.00912 -0.01211 -0.02123 2.90817 D17 -1.24389 -0.00008 -0.00901 -0.01169 -0.02070 -1.26459 D18 0.82876 -0.00006 -0.00889 -0.01174 -0.02063 0.80813 D19 -0.24917 -0.00004 -0.01110 0.00437 -0.00672 -0.25590 D20 1.87338 0.00003 -0.01026 0.00487 -0.00539 1.86800 D21 -2.33808 0.00001 -0.01024 0.00487 -0.00537 -2.34345 D22 2.88887 0.00001 -0.01142 0.00390 -0.00752 2.88135 D23 -1.27176 0.00007 -0.01058 0.00440 -0.00619 -1.27795 D24 0.79996 0.00005 -0.01057 0.00440 -0.00617 0.79379 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.035981 0.001800 NO RMS Displacement 0.009488 0.001200 NO Predicted change in Energy=-2.583671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024427 -0.187468 -0.026733 2 6 0 -0.093429 -0.167851 1.470994 3 8 0 1.014842 -0.236348 2.183331 4 1 0 1.806304 -0.323302 1.624727 5 7 0 -1.208939 -0.075472 2.143836 6 6 0 -1.239014 -0.085893 3.623369 7 1 0 -0.282843 -0.414292 4.022744 8 1 0 -1.465861 0.922614 3.980773 9 1 0 -2.029648 -0.770039 3.939253 10 6 0 -2.527840 0.052290 1.495813 11 1 0 -2.430545 0.314391 0.444348 12 1 0 -3.073820 -0.890407 1.595239 13 1 0 -3.082549 0.842379 2.006864 14 1 0 0.987837 -0.430316 -0.359938 15 1 0 -0.707783 -0.930427 -0.446315 16 1 0 -0.288531 0.795281 -0.434524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499444 0.000000 3 O 2.442714 1.319235 0.000000 4 H 2.469281 1.912272 0.972630 0.000000 5 N 2.475275 1.305992 2.229943 3.069623 0.000000 6 C 3.848219 2.439631 2.678846 3.650328 1.479875 7 H 4.064049 2.570610 2.258117 3.181713 2.121967 8 H 4.401149 3.061319 3.275344 4.220227 2.106305 9 H 4.482114 3.194351 3.554857 4.502347 2.092727 10 C 2.939848 2.444471 3.620303 4.352297 1.475045 11 H 2.502636 2.597821 3.898470 4.444191 2.128984 12 H 3.524729 3.069244 4.182201 4.913053 2.107809 13 H 3.814212 3.200400 4.240685 5.040409 2.090844 14 H 1.093014 2.142507 2.550798 2.149474 3.349721 15 H 1.093167 2.152912 3.219351 3.313375 2.773263 16 H 1.096284 2.143988 3.101000 3.143259 2.872856 6 7 8 9 10 6 C 0.000000 7 H 1.087018 0.000000 8 H 1.093747 1.785668 0.000000 9 H 1.092218 1.784616 1.784560 0.000000 10 C 2.491317 3.412197 2.839065 2.625799 0.000000 11 H 3.418500 4.236569 3.715757 3.681177 1.087998 12 H 2.850802 3.729480 3.400493 2.568888 1.093918 13 H 2.621717 3.671696 2.552731 2.728116 1.092298 14 H 4.576487 4.563199 5.166510 5.263428 4.004586 15 H 4.190200 4.518789 4.858760 4.583259 2.837288 16 H 4.259857 4.618477 4.571341 4.961012 3.048400 11 12 13 14 15 11 H 0.000000 12 H 1.786026 0.000000 13 H 1.773510 1.781027 0.000000 14 H 3.589819 4.531165 4.877453 0.000000 15 H 2.304509 3.125328 3.847134 1.769943 0.000000 16 H 2.364720 3.836576 3.710678 1.771092 1.775945 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.695703 0.960603 0.016003 2 6 0 -0.676705 -0.139302 0.002326 3 8 0 -1.066541 -1.399399 -0.021460 4 1 0 -2.035158 -1.485178 -0.000638 5 7 0 0.612806 0.067516 0.003041 6 6 0 1.588504 -1.045082 0.016060 7 1 0 1.096359 -1.982089 0.263890 8 1 0 2.055838 -1.118752 -0.970071 9 1 0 2.351025 -0.815479 0.763579 10 6 0 1.208360 1.416870 -0.014722 11 1 0 0.473306 2.172430 -0.284098 12 1 0 1.628513 1.641045 0.970100 13 1 0 2.010652 1.424580 -0.755928 14 1 0 -2.697240 0.552330 0.173849 15 1 0 -1.492621 1.680554 0.813148 16 1 0 -1.694725 1.494601 -0.941433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7073246 3.3481447 2.0323539 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.9347321211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.59D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000612 -0.000272 0.000151 Ang= 0.08 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189344253 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322479 0.000207844 -0.000304798 2 6 0.000118869 -0.000139638 0.000192626 3 8 -0.000576955 0.000052858 0.000573527 4 1 0.000224892 -0.000034228 -0.000368414 5 7 0.000041477 0.000142129 -0.000041842 6 6 -0.000107349 0.000033989 -0.000046236 7 1 -0.000054652 -0.000034273 -0.000118098 8 1 0.000027702 -0.000015862 -0.000006765 9 1 -0.000049008 0.000001254 0.000110844 10 6 0.000162138 -0.000028933 -0.000052476 11 1 -0.000031643 -0.000070705 0.000192289 12 1 0.000031552 -0.000121048 0.000059564 13 1 0.000058212 0.000099464 0.000047930 14 1 -0.000163062 0.000038091 -0.000034026 15 1 -0.000050974 -0.000066104 -0.000042210 16 1 0.000046322 -0.000064837 -0.000161915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576955 RMS 0.000171598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552123 RMS 0.000158127 Search for a local minimum. Step number 37 out of a maximum of 74 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 20 21 22 23 24 27 26 29 28 30 32 33 34 35 36 37 DE= -3.67D-06 DEPred=-2.58D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 5.97D-02 DXNew= 7.4879D-01 1.7896D-01 Trust test= 1.42D+00 RLast= 5.97D-02 DXMaxT set to 4.45D-01 ITU= 1 1 -1 0 1 0 -1 0 0 0 0 0 0 1 0 0 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00034 0.00108 0.00134 0.01040 0.01165 Eigenvalues --- 0.02297 0.03433 0.06505 0.07046 0.07199 Eigenvalues --- 0.07529 0.07749 0.07904 0.15075 0.15479 Eigenvalues --- 0.15672 0.16028 0.16311 0.16365 0.16598 Eigenvalues --- 0.17170 0.17995 0.19828 0.21997 0.24366 Eigenvalues --- 0.30837 0.32863 0.33706 0.33766 0.33804 Eigenvalues --- 0.33848 0.34104 0.34362 0.34712 0.35426 Eigenvalues --- 0.36366 0.37949 0.38859 0.48585 0.52802 Eigenvalues --- 0.61495 0.76595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.06269184D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87424 -0.78055 -0.00852 0.04155 -0.12672 Iteration 1 RMS(Cart)= 0.01573044 RMS(Int)= 0.00022987 Iteration 2 RMS(Cart)= 0.00023806 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83354 0.00055 -0.00041 0.00020 -0.00021 2.83333 R2 2.06550 -0.00015 0.00007 0.00000 0.00007 2.06557 R3 2.06579 0.00009 -0.00028 -0.00007 -0.00035 2.06544 R4 2.07168 0.00000 0.00022 0.00000 0.00023 2.07190 R5 2.49299 -0.00019 -0.00019 -0.00003 -0.00022 2.49277 R6 2.46797 0.00001 -0.00006 -0.00026 -0.00032 2.46765 R7 1.83801 0.00040 -0.00018 0.00007 -0.00012 1.83789 R8 2.79656 -0.00005 -0.00003 0.00007 0.00003 2.79659 R9 2.78743 -0.00032 -0.00007 0.00007 0.00001 2.78744 R10 2.05417 -0.00008 0.00019 0.00006 0.00025 2.05442 R11 2.06688 -0.00003 0.00010 0.00007 0.00017 2.06705 R12 2.06399 0.00007 -0.00017 -0.00018 -0.00035 2.06365 R13 2.05602 -0.00021 0.00020 -0.00021 -0.00001 2.05601 R14 2.06721 0.00009 0.00008 -0.00008 0.00000 2.06720 R15 2.06414 0.00007 -0.00004 0.00006 0.00002 2.06416 A1 1.92840 0.00008 -0.00003 -0.00004 -0.00007 1.92833 A2 1.94283 -0.00005 0.00062 0.00009 0.00072 1.94355 A3 1.92702 0.00024 -0.00094 0.00023 -0.00071 1.92631 A4 1.88696 -0.00005 -0.00001 0.00003 0.00002 1.88698 A5 1.88482 -0.00014 0.00024 -0.00048 -0.00024 1.88458 A6 1.89219 -0.00009 0.00013 0.00015 0.00027 1.89246 A7 2.09440 0.00009 0.00017 -0.00007 0.00010 2.09450 A8 2.15896 0.00038 -0.00028 0.00098 0.00070 2.15966 A9 2.02979 -0.00048 0.00011 -0.00091 -0.00080 2.02898 A10 1.95858 -0.00032 0.00046 -0.00024 0.00022 1.95880 A11 2.13168 -0.00009 -0.00038 -0.00093 -0.00132 2.13037 A12 2.14542 0.00032 0.00015 0.00035 0.00050 2.14592 A13 2.00607 -0.00024 0.00022 0.00058 0.00080 2.00687 A14 1.93004 -0.00018 0.00002 -0.00062 -0.00060 1.92944 A15 1.90119 0.00002 0.00086 0.00072 0.00158 1.90277 A16 1.88417 0.00017 -0.00103 0.00021 -0.00082 1.88334 A17 1.91872 0.00005 -0.00002 -0.00019 -0.00021 1.91851 A18 1.91904 -0.00001 0.00001 -0.00019 -0.00018 1.91886 A19 1.91020 -0.00004 0.00017 0.00009 0.00026 1.91046 A20 1.94494 0.00007 -0.00016 0.00006 -0.00011 1.94484 A21 1.90890 -0.00013 0.00090 -0.00075 0.00015 1.90905 A22 1.88724 -0.00012 -0.00071 0.00017 -0.00054 1.88670 A23 1.91779 0.00004 0.00066 -0.00004 0.00062 1.91841 A24 1.90003 0.00003 -0.00070 0.00017 -0.00053 1.89950 A25 1.90429 0.00011 -0.00002 0.00040 0.00039 1.90468 D1 0.16690 0.00004 0.01139 0.00355 0.01494 0.18184 D2 -2.98351 0.00002 0.01081 0.00301 0.01382 -2.96969 D3 2.26371 -0.00001 0.01178 0.00362 0.01539 2.27911 D4 -0.88669 -0.00002 0.01119 0.00308 0.01427 -0.87242 D5 -1.91699 0.00001 0.01172 0.00402 0.01574 -1.90125 D6 1.21579 -0.00001 0.01113 0.00348 0.01461 1.23040 D7 -0.03038 -0.00001 -0.00298 -0.00146 -0.00444 -0.03482 D8 3.11939 0.00000 -0.00244 -0.00097 -0.00341 3.11598 D9 3.12022 0.00003 -0.00223 0.00154 -0.00069 3.11953 D10 -0.02603 0.00006 -0.00354 -0.00134 -0.00488 -0.03091 D11 -0.02989 0.00002 -0.00280 0.00103 -0.00177 -0.03166 D12 3.10705 0.00005 -0.00411 -0.00185 -0.00596 3.10109 D13 -0.23774 -0.00001 -0.02404 -0.01607 -0.04011 -0.27785 D14 1.87269 -0.00005 -0.02351 -0.01623 -0.03973 1.83296 D15 -2.33777 0.00000 -0.02341 -0.01560 -0.03901 -2.37678 D16 2.90817 -0.00004 -0.02283 -0.01341 -0.03623 2.87193 D17 -1.26459 -0.00008 -0.02229 -0.01356 -0.03586 -1.30045 D18 0.80813 -0.00003 -0.02220 -0.01294 -0.03514 0.77300 D19 -0.25590 0.00001 -0.00898 0.00770 -0.00127 -0.25717 D20 1.86800 0.00002 -0.00764 0.00718 -0.00045 1.86754 D21 -2.34345 0.00001 -0.00756 0.00734 -0.00022 -2.34367 D22 2.88135 0.00004 -0.01020 0.00501 -0.00519 2.87615 D23 -1.27795 0.00004 -0.00886 0.00449 -0.00437 -1.28232 D24 0.79379 0.00003 -0.00879 0.00465 -0.00414 0.78966 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.066865 0.001800 NO RMS Displacement 0.015731 0.001200 NO Predicted change in Energy=-3.823582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023886 -0.187203 -0.026803 2 6 0 -0.094079 -0.164587 1.470717 3 8 0 1.014014 -0.222934 2.184016 4 1 0 1.806325 -0.309146 1.626610 5 7 0 -1.210038 -0.077959 2.143257 6 6 0 -1.238201 -0.086260 3.622859 7 1 0 -0.292776 -0.446747 4.020506 8 1 0 -1.430477 0.929080 3.981457 9 1 0 -2.050460 -0.743891 3.939557 10 6 0 -2.529541 0.045798 1.495676 11 1 0 -2.433379 0.311590 0.445040 12 1 0 -3.071672 -0.899349 1.592851 13 1 0 -3.086960 0.832604 2.008861 14 1 0 0.986933 -0.437994 -0.358628 15 1 0 -0.712248 -0.925221 -0.446444 16 1 0 -0.279799 0.797362 -0.435753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499335 0.000000 3 O 2.442588 1.319117 0.000000 4 H 2.469477 1.912259 0.972569 0.000000 5 N 2.475490 1.305825 2.229144 3.069009 0.000000 6 C 3.847699 2.438620 2.676083 3.647442 1.479894 7 H 4.064526 2.573036 2.265058 3.186832 2.121658 8 H 4.392122 3.047275 3.245530 4.189916 2.107534 9 H 4.488754 3.202841 3.569919 4.518133 2.092001 10 C 2.941180 2.444660 3.619780 4.352340 1.475047 11 H 2.505411 2.598285 3.897983 4.444830 2.128909 12 H 3.524121 3.069341 4.183282 4.913689 2.107917 13 H 3.816589 3.200207 4.238258 5.039241 2.090460 14 H 1.093050 2.142391 2.551867 2.151552 3.348990 15 H 1.092983 2.153185 3.223742 3.319686 2.769874 16 H 1.096403 2.143471 3.094858 3.135222 2.877990 6 7 8 9 10 6 C 0.000000 7 H 1.087153 0.000000 8 H 1.093836 1.785718 0.000000 9 H 1.092035 1.784461 1.784647 0.000000 10 C 2.491968 3.408882 2.857837 2.612600 0.000000 11 H 3.418372 4.235706 3.727378 3.670465 1.087993 12 H 2.853710 3.717609 3.426676 2.563995 1.093916 13 H 2.620536 3.672998 2.577669 2.699492 1.092309 14 H 4.574623 4.562296 5.152582 5.271976 4.004758 15 H 4.188044 4.512043 4.853925 4.589194 2.831477 16 H 4.262823 4.626685 4.566525 4.965284 3.058857 11 12 13 14 15 11 H 0.000000 12 H 1.786410 0.000000 13 H 1.773177 1.781280 0.000000 14 H 3.592532 4.526963 4.880166 0.000000 15 H 2.299290 3.118698 3.841579 1.769836 0.000000 16 H 2.376905 3.845598 3.722570 1.771062 1.776069 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696407 0.960027 0.017606 2 6 0 -0.676478 -0.138852 0.002961 3 8 0 -1.064986 -1.399167 -0.024169 4 1 0 -2.033367 -1.486283 -0.000939 5 7 0 0.612824 0.068212 0.004754 6 6 0 1.587294 -1.045489 0.017623 7 1 0 1.101022 -1.974731 0.303892 8 1 0 2.026579 -1.146346 -0.979039 9 1 0 2.370609 -0.797977 0.737134 10 6 0 1.208801 1.417328 -0.016726 11 1 0 0.474570 2.171951 -0.290912 12 1 0 1.627292 1.645024 0.967993 13 1 0 2.012164 1.421685 -0.756812 14 1 0 -2.695963 0.551942 0.188230 15 1 0 -1.486933 1.687032 0.806400 16 1 0 -1.705117 1.485463 -0.944652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7066879 3.3495722 2.0328631 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.9520839397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.57D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000916 -0.000590 -0.000047 Ang= 0.13 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189348970 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306424 0.000264846 -0.000312950 2 6 0.000139046 -0.000145030 0.000059280 3 8 -0.000508539 0.000026517 0.000726172 4 1 0.000283094 -0.000041340 -0.000417931 5 7 -0.000094327 0.000124627 -0.000021872 6 6 -0.000112481 0.000040951 0.000000718 7 1 -0.000027352 -0.000010270 -0.000096758 8 1 0.000024983 -0.000026082 -0.000011114 9 1 -0.000021113 -0.000006595 0.000114646 10 6 0.000184566 0.000021780 -0.000047442 11 1 -0.000025654 -0.000095110 0.000154264 12 1 0.000021122 -0.000098685 0.000044897 13 1 0.000029206 0.000080212 0.000044870 14 1 -0.000154033 0.000030371 -0.000009863 15 1 -0.000074105 -0.000083939 -0.000063018 16 1 0.000029164 -0.000082251 -0.000163898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726172 RMS 0.000181490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556735 RMS 0.000152730 Search for a local minimum. Step number 38 out of a maximum of 74 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 22 24 27 26 29 28 30 31 32 33 34 35 36 37 38 DE= -4.72D-06 DEPred=-3.82D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 7.4879D-01 3.0043D-01 Trust test= 1.23D+00 RLast= 1.00D-01 DXMaxT set to 4.45D-01 ITU= 1 1 1 -1 0 1 0 -1 0 0 0 0 0 0 1 0 0 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00043 0.00047 0.00123 0.01022 0.01181 Eigenvalues --- 0.02178 0.03386 0.06527 0.07048 0.07265 Eigenvalues --- 0.07535 0.07749 0.07870 0.14938 0.15479 Eigenvalues --- 0.15692 0.16013 0.16329 0.16388 0.16486 Eigenvalues --- 0.17194 0.17598 0.19832 0.21163 0.24196 Eigenvalues --- 0.30572 0.32890 0.33687 0.33790 0.33804 Eigenvalues --- 0.33854 0.34083 0.34372 0.34700 0.35375 Eigenvalues --- 0.36279 0.37926 0.38723 0.46030 0.53221 Eigenvalues --- 0.60294 0.68402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.41187342D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.21647 -1.88708 -0.21665 0.16083 0.72643 Iteration 1 RMS(Cart)= 0.02225671 RMS(Int)= 0.00043440 Iteration 2 RMS(Cart)= 0.00045051 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83333 0.00056 -0.00027 0.00142 0.00115 2.83448 R2 2.06557 -0.00015 0.00016 -0.00051 -0.00035 2.06522 R3 2.06544 0.00013 0.00003 0.00058 0.00061 2.06605 R4 2.07190 -0.00001 -0.00032 -0.00005 -0.00037 2.07153 R5 2.49277 -0.00003 0.00068 -0.00037 0.00031 2.49308 R6 2.46765 0.00011 -0.00006 0.00000 -0.00006 2.46759 R7 1.83789 0.00048 -0.00045 0.00101 0.00056 1.83845 R8 2.79659 0.00001 0.00007 0.00003 0.00010 2.79669 R9 2.78744 -0.00028 0.00028 -0.00142 -0.00113 2.78630 R10 2.05442 -0.00005 0.00014 -0.00008 0.00006 2.05448 R11 2.06705 -0.00004 0.00012 -0.00011 0.00001 2.06706 R12 2.06365 0.00005 -0.00026 0.00012 -0.00014 2.06351 R13 2.05601 -0.00018 -0.00012 -0.00035 -0.00047 2.05554 R14 2.06720 0.00008 -0.00037 0.00027 -0.00010 2.06710 R15 2.06416 0.00007 0.00029 0.00031 0.00060 2.06477 A1 1.92833 0.00004 -0.00049 0.00085 0.00036 1.92869 A2 1.94355 -0.00004 -0.00074 -0.00044 -0.00119 1.94236 A3 1.92631 0.00026 0.00098 0.00079 0.00177 1.92808 A4 1.88698 -0.00004 0.00043 -0.00107 -0.00064 1.88634 A5 1.88458 -0.00012 -0.00076 0.00063 -0.00013 1.88445 A6 1.89246 -0.00011 0.00059 -0.00079 -0.00021 1.89225 A7 2.09450 0.00014 -0.00074 0.00084 0.00010 2.09460 A8 2.15966 0.00033 0.00133 -0.00044 0.00089 2.16055 A9 2.02898 -0.00046 -0.00059 -0.00039 -0.00098 2.02800 A10 1.95880 -0.00033 0.00031 -0.00147 -0.00116 1.95764 A11 2.13037 -0.00013 -0.00112 0.00009 -0.00103 2.12933 A12 2.14592 0.00026 0.00096 0.00115 0.00210 2.14802 A13 2.00687 -0.00014 0.00013 -0.00124 -0.00112 2.00575 A14 1.92944 -0.00017 -0.00028 -0.00031 -0.00059 1.92886 A15 1.90277 0.00001 0.00075 -0.00036 0.00038 1.90315 A16 1.88334 0.00018 -0.00010 0.00084 0.00074 1.88408 A17 1.91851 0.00004 -0.00026 0.00003 -0.00022 1.91828 A18 1.91886 -0.00002 -0.00009 -0.00024 -0.00033 1.91852 A19 1.91046 -0.00004 -0.00001 0.00005 0.00005 1.91051 A20 1.94484 0.00005 0.00027 0.00042 0.00069 1.94553 A21 1.90905 -0.00011 -0.00188 -0.00051 -0.00239 1.90666 A22 1.88670 -0.00008 0.00143 -0.00037 0.00107 1.88776 A23 1.91841 0.00002 -0.00117 -0.00001 -0.00118 1.91723 A24 1.89950 0.00004 0.00092 0.00064 0.00156 1.90107 A25 1.90468 0.00008 0.00049 -0.00019 0.00030 1.90498 D1 0.18184 0.00004 -0.01234 -0.00468 -0.01702 0.16481 D2 -2.96969 0.00003 -0.01227 -0.00414 -0.01641 -2.98610 D3 2.27911 -0.00002 -0.01262 -0.00575 -0.01837 2.26074 D4 -0.87242 -0.00003 -0.01255 -0.00521 -0.01776 -0.89018 D5 -1.90125 0.00000 -0.01172 -0.00651 -0.01823 -1.91948 D6 1.23040 -0.00001 -0.01164 -0.00598 -0.01762 1.21279 D7 -0.03482 0.00000 -0.00076 0.00130 0.00055 -0.03427 D8 3.11598 0.00000 -0.00084 0.00081 -0.00003 3.11596 D9 3.11953 0.00005 0.00412 0.00088 0.00500 3.12453 D10 -0.03091 0.00007 -0.00200 0.00125 -0.00076 -0.03167 D11 -0.03166 0.00005 0.00419 0.00140 0.00560 -0.02606 D12 3.10109 0.00007 -0.00193 0.00177 -0.00016 3.10093 D13 -0.27785 0.00001 -0.01613 -0.00187 -0.01800 -0.29585 D14 1.83296 -0.00004 -0.01615 -0.00226 -0.01840 1.81455 D15 -2.37678 0.00002 -0.01579 -0.00192 -0.01771 -2.39449 D16 2.87193 -0.00001 -0.01047 -0.00223 -0.01270 2.85923 D17 -1.30045 -0.00006 -0.01048 -0.00261 -0.01310 -1.31355 D18 0.77300 0.00000 -0.01013 -0.00227 -0.01240 0.76059 D19 -0.25717 0.00003 0.03955 0.01355 0.05311 -0.20406 D20 1.86754 0.00002 0.03699 0.01347 0.05046 1.91800 D21 -2.34367 0.00000 0.03734 0.01274 0.05009 -2.29358 D22 2.87615 0.00005 0.03382 0.01390 0.04772 2.92388 D23 -1.28232 0.00004 0.03126 0.01382 0.04507 -1.23725 D24 0.78966 0.00002 0.03161 0.01309 0.04470 0.83436 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.090035 0.001800 NO RMS Displacement 0.022260 0.001200 NO Predicted change in Energy=-6.510065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021455 -0.179341 -0.027771 2 6 0 -0.094536 -0.164294 1.470314 3 8 0 1.012291 -0.225732 2.185619 4 1 0 1.805391 -0.308295 1.628263 5 7 0 -1.211235 -0.082259 2.142139 6 6 0 -1.238857 -0.091958 3.621796 7 1 0 -0.298280 -0.466554 4.017986 8 1 0 -1.415955 0.925536 3.982118 9 1 0 -2.059906 -0.738293 3.938826 10 6 0 -2.530958 0.044323 1.496922 11 1 0 -2.435936 0.263945 0.435827 12 1 0 -3.090492 -0.885382 1.635137 13 1 0 -3.069757 0.862251 1.981201 14 1 0 0.993849 -0.410974 -0.359223 15 1 0 -0.695706 -0.928967 -0.450575 16 1 0 -0.294702 0.801134 -0.434800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499943 0.000000 3 O 2.443334 1.319281 0.000000 4 H 2.469098 1.911911 0.972867 0.000000 5 N 2.476594 1.305794 2.228574 3.068419 0.000000 6 C 3.848253 2.437946 2.673606 3.645329 1.479946 7 H 4.065376 2.573617 2.265648 3.187673 2.121314 8 H 4.386867 3.040236 3.232523 4.176128 2.107862 9 H 4.494620 3.207134 3.574192 4.523729 2.092536 10 C 2.944881 2.445482 3.619648 4.352645 1.474448 11 H 2.498229 2.595324 3.897669 4.442771 2.128674 12 H 3.561285 3.085918 4.191777 4.929782 2.105627 13 H 3.796450 3.188532 4.229493 5.026113 2.090957 14 H 1.092866 2.143044 2.551642 2.149243 3.350711 15 H 1.093305 2.153125 3.218900 3.310935 2.775762 16 H 1.096206 2.145129 3.103108 3.146021 2.874201 6 7 8 9 10 6 C 0.000000 7 H 1.087186 0.000000 8 H 1.093841 1.785609 0.000000 9 H 1.091961 1.784218 1.784621 0.000000 10 C 2.490620 3.406114 2.862859 2.607158 0.000000 11 H 3.421997 4.234981 3.748899 3.662907 1.087744 12 H 2.829291 3.694568 3.404676 2.527989 1.093861 13 H 2.637094 3.687181 2.596678 2.722836 1.092627 14 H 4.575507 4.564280 5.142048 5.282593 4.009593 15 H 4.192828 4.509968 4.858674 4.600461 2.847489 16 H 4.259697 4.629725 4.558712 4.961289 3.050436 11 12 13 14 15 11 H 0.000000 12 H 1.785425 0.000000 13 H 1.774226 1.781687 0.000000 14 H 3.584835 4.569943 4.859174 0.000000 15 H 2.288482 3.176019 3.841629 1.769536 0.000000 16 H 2.373067 3.865930 3.679908 1.770672 1.776035 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698464 0.959584 0.015645 2 6 0 -0.676624 -0.138378 0.003345 3 8 0 -1.063325 -1.399445 -0.022607 4 1 0 -2.032011 -1.486826 -0.000665 5 7 0 0.612549 0.069271 0.006786 6 6 0 1.586414 -1.045067 0.015672 7 1 0 1.102712 -1.971424 0.315453 8 1 0 2.012645 -1.154533 -0.985743 9 1 0 2.379286 -0.793444 0.723075 10 6 0 1.210533 1.416824 -0.015846 11 1 0 0.467134 2.178576 -0.240074 12 1 0 1.672334 1.622658 0.954157 13 1 0 1.980872 1.434599 -0.790505 14 1 0 -2.699687 0.549058 0.168538 15 1 0 -1.500212 1.677404 0.816111 16 1 0 -1.695477 1.496803 -0.939894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7083411 3.3481599 2.0325759 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.9466750228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.57D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000588 -0.000725 -0.000024 Ang= -0.11 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189356951 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123330 0.000063877 -0.000152644 2 6 0.000194394 -0.000092906 -0.000071684 3 8 -0.000311710 0.000043066 0.000281445 4 1 0.000127166 -0.000025551 -0.000174723 5 7 -0.000100642 0.000012786 0.000066590 6 6 -0.000012378 0.000025894 0.000075068 7 1 -0.000023708 0.000009207 -0.000052548 8 1 0.000004968 -0.000007590 0.000001585 9 1 -0.000019214 0.000011348 0.000027650 10 6 0.000095859 0.000045014 -0.000063522 11 1 -0.000060002 -0.000023670 0.000128450 12 1 0.000019406 -0.000038704 0.000004107 13 1 -0.000014344 0.000019613 0.000027112 14 1 -0.000043060 0.000011208 0.000008676 15 1 0.000006579 -0.000019585 -0.000038417 16 1 0.000013356 -0.000034007 -0.000067144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311710 RMS 0.000090669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329944 RMS 0.000091909 Search for a local minimum. Step number 39 out of a maximum of 74 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 21 22 23 24 27 26 29 28 30 32 33 34 35 36 37 38 39 DE= -7.98D-06 DEPred=-6.51D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 7.4879D-01 3.9788D-01 Trust test= 1.23D+00 RLast= 1.33D-01 DXMaxT set to 4.45D-01 ITU= 1 1 1 1 -1 0 1 0 -1 0 0 0 0 0 0 1 0 0 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00029 0.00056 0.00131 0.01032 0.01159 Eigenvalues --- 0.02137 0.03373 0.06546 0.07024 0.07239 Eigenvalues --- 0.07537 0.07754 0.07847 0.14946 0.15502 Eigenvalues --- 0.15676 0.16036 0.16286 0.16398 0.16484 Eigenvalues --- 0.17147 0.17463 0.19689 0.21136 0.23824 Eigenvalues --- 0.30626 0.32820 0.33633 0.33770 0.33807 Eigenvalues --- 0.33859 0.34055 0.34356 0.34672 0.35197 Eigenvalues --- 0.35928 0.37227 0.38801 0.42454 0.51896 Eigenvalues --- 0.53615 0.63708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-8.73479584D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95981 0.81416 -1.24456 0.45794 0.01265 Iteration 1 RMS(Cart)= 0.00799274 RMS(Int)= 0.00006173 Iteration 2 RMS(Cart)= 0.00006383 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83448 0.00026 -0.00007 0.00063 0.00056 2.83504 R2 2.06522 -0.00005 0.00006 -0.00018 -0.00012 2.06510 R3 2.06605 0.00002 -0.00018 0.00027 0.00009 2.06614 R4 2.07153 -0.00001 0.00008 -0.00007 0.00001 2.07153 R5 2.49308 -0.00010 -0.00003 -0.00005 -0.00008 2.49300 R6 2.46759 0.00021 -0.00019 0.00038 0.00019 2.46778 R7 1.83845 0.00021 -0.00007 0.00054 0.00047 1.83892 R8 2.79669 0.00005 0.00005 0.00017 0.00023 2.79692 R9 2.78630 -0.00008 0.00018 -0.00042 -0.00024 2.78606 R10 2.05448 -0.00004 0.00012 -0.00008 0.00004 2.05452 R11 2.06706 -0.00001 0.00009 -0.00007 0.00002 2.06709 R12 2.06351 0.00002 -0.00020 0.00007 -0.00013 2.06337 R13 2.05554 -0.00014 -0.00006 -0.00019 -0.00025 2.05529 R14 2.06710 0.00002 -0.00005 0.00015 0.00009 2.06719 R15 2.06477 0.00003 -0.00001 0.00006 0.00005 2.06482 A1 1.92869 -0.00002 -0.00011 0.00002 -0.00009 1.92860 A2 1.94236 0.00003 0.00029 -0.00011 0.00018 1.94254 A3 1.92808 0.00010 -0.00015 0.00053 0.00038 1.92846 A4 1.88634 -0.00003 0.00013 -0.00021 -0.00008 1.88626 A5 1.88445 -0.00004 -0.00037 0.00015 -0.00022 1.88423 A6 1.89225 -0.00005 0.00020 -0.00040 -0.00020 1.89205 A7 2.09460 0.00001 -0.00004 0.00032 0.00028 2.09488 A8 2.16055 0.00032 0.00066 0.00011 0.00077 2.16132 A9 2.02800 -0.00033 -0.00062 -0.00043 -0.00105 2.02695 A10 1.95764 -0.00013 0.00006 -0.00061 -0.00055 1.95709 A11 2.12933 -0.00010 -0.00085 0.00005 -0.00080 2.12853 A12 2.14802 0.00022 0.00015 0.00032 0.00046 2.14848 A13 2.00575 -0.00012 0.00069 -0.00035 0.00033 2.00608 A14 1.92886 -0.00007 -0.00046 -0.00009 -0.00054 1.92831 A15 1.90315 0.00002 0.00084 -0.00016 0.00068 1.90383 A16 1.88408 0.00005 -0.00020 0.00011 -0.00009 1.88399 A17 1.91828 0.00002 -0.00017 0.00006 -0.00011 1.91817 A18 1.91852 0.00001 -0.00013 0.00004 -0.00009 1.91844 A19 1.91051 -0.00002 0.00012 0.00004 0.00016 1.91067 A20 1.94553 0.00009 -0.00007 0.00024 0.00017 1.94570 A21 1.90666 -0.00006 -0.00020 0.00004 -0.00016 1.90650 A22 1.88776 -0.00002 -0.00009 -0.00016 -0.00025 1.88751 A23 1.91723 -0.00001 0.00018 -0.00003 0.00015 1.91739 A24 1.90107 -0.00001 -0.00013 0.00002 -0.00011 1.90095 A25 1.90498 0.00002 0.00031 -0.00012 0.00019 1.90517 D1 0.16481 0.00001 0.00694 -0.00476 0.00219 0.16700 D2 -2.98610 0.00000 0.00633 -0.00451 0.00181 -2.98429 D3 2.26074 -0.00002 0.00723 -0.00508 0.00215 2.26288 D4 -0.89018 -0.00003 0.00661 -0.00484 0.00177 -0.88841 D5 -1.91948 0.00001 0.00758 -0.00531 0.00227 -1.91721 D6 1.21279 0.00000 0.00696 -0.00506 0.00190 1.21468 D7 -0.03427 -0.00001 -0.00208 0.00026 -0.00182 -0.03610 D8 3.11596 -0.00001 -0.00151 0.00003 -0.00149 3.11447 D9 3.12453 0.00001 0.00049 -0.00027 0.00022 3.12474 D10 -0.03167 0.00001 -0.00209 0.00138 -0.00071 -0.03238 D11 -0.02606 0.00000 -0.00010 -0.00003 -0.00014 -0.02620 D12 3.10093 0.00000 -0.00269 0.00162 -0.00106 3.09986 D13 -0.29585 0.00000 -0.01974 0.00015 -0.01959 -0.31544 D14 1.81455 -0.00002 -0.01970 0.00006 -0.01963 1.79492 D15 -2.39449 0.00000 -0.01919 0.00008 -0.01911 -2.41360 D16 2.85923 0.00000 -0.01735 -0.00138 -0.01873 2.84050 D17 -1.31355 -0.00002 -0.01730 -0.00147 -0.01878 -1.33233 D18 0.76059 -0.00001 -0.01680 -0.00145 -0.01825 0.74234 D19 -0.20406 0.00000 0.00030 -0.00480 -0.00450 -0.20856 D20 1.91800 0.00000 0.00035 -0.00465 -0.00430 1.91370 D21 -2.29358 -0.00003 0.00055 -0.00486 -0.00430 -2.29788 D22 2.92388 0.00000 -0.00212 -0.00325 -0.00537 2.91850 D23 -1.23725 0.00000 -0.00207 -0.00310 -0.00517 -1.24242 D24 0.83436 -0.00003 -0.00187 -0.00331 -0.00518 0.82918 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.035169 0.001800 NO RMS Displacement 0.007993 0.001200 NO Predicted change in Energy=-1.670627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020684 -0.179122 -0.028307 2 6 0 -0.095004 -0.163055 1.470006 3 8 0 1.011164 -0.221247 2.186525 4 1 0 1.804828 -0.304004 1.629569 5 7 0 -1.211973 -0.082789 2.141791 6 6 0 -1.238415 -0.091291 3.621596 7 1 0 -0.303935 -0.482128 4.016583 8 1 0 -1.397345 0.929086 3.982276 9 1 0 -2.069987 -0.723429 3.939579 10 6 0 -2.532042 0.041528 1.497132 11 1 0 -2.438033 0.265654 0.437025 12 1 0 -3.088159 -0.890780 1.631945 13 1 0 -3.073528 0.855768 1.984680 14 1 0 0.994908 -0.410751 -0.358661 15 1 0 -0.694368 -0.929196 -0.451340 16 1 0 -0.293673 0.800896 -0.436617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500241 0.000000 3 O 2.443760 1.319239 0.000000 4 H 2.469138 1.911724 0.973115 0.000000 5 N 2.477453 1.305893 2.227893 3.067963 0.000000 6 C 3.848685 2.437597 2.671502 3.643453 1.480066 7 H 4.066101 2.574978 2.268624 3.190055 2.121049 8 H 4.382703 3.033210 3.216970 4.160487 2.108468 9 H 4.498892 3.211444 3.580346 4.530591 2.092522 10 C 2.946619 2.445760 3.619201 4.352628 1.474321 11 H 2.501586 2.596271 3.898048 4.443933 2.128582 12 H 3.559817 3.084605 4.190499 4.928046 2.105438 13 H 3.800391 3.189749 4.229115 5.026882 2.090685 14 H 1.092801 2.143195 2.552283 2.149517 3.351141 15 H 1.093352 2.153551 3.219995 3.311651 2.776446 16 H 1.096209 2.145666 3.102942 3.145415 2.876171 6 7 8 9 10 6 C 0.000000 7 H 1.087207 0.000000 8 H 1.093854 1.785565 0.000000 9 H 1.091890 1.784123 1.784678 0.000000 10 C 2.490876 3.403866 2.872497 2.600808 0.000000 11 H 3.421694 4.234003 3.753928 3.658091 1.087610 12 H 2.831863 3.688550 3.419769 2.527817 1.093911 13 H 2.635158 3.686359 2.608708 2.706029 1.092656 14 H 4.575176 4.564521 5.134371 5.288310 4.010972 15 H 4.193672 4.507177 4.858430 4.605957 2.848840 16 H 4.261177 4.634354 4.556439 4.962857 3.053902 11 12 13 14 15 11 H 0.000000 12 H 1.785452 0.000000 13 H 1.774070 1.781872 0.000000 14 H 3.588276 4.567755 4.862869 0.000000 15 H 2.292864 3.173608 3.844567 1.769472 0.000000 16 H 2.376555 3.866506 3.686907 1.770482 1.775948 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.700063 0.958539 0.015739 2 6 0 -0.676575 -0.138295 0.003500 3 8 0 -1.061242 -1.399928 -0.023067 4 1 0 -2.030051 -1.488399 0.000076 5 7 0 0.612582 0.070074 0.007167 6 6 0 1.586239 -1.044607 0.015826 7 1 0 1.106191 -1.966629 0.334338 8 1 0 1.998139 -1.167444 -0.990040 9 1 0 2.389094 -0.784632 0.708690 10 6 0 1.210411 1.417546 -0.016103 11 1 0 0.468117 2.178676 -0.245397 12 1 0 1.668067 1.625573 0.955450 13 1 0 1.983971 1.433362 -0.787629 14 1 0 -2.700466 0.546793 0.170253 15 1 0 -1.502011 1.677645 0.815164 16 1 0 -1.699259 1.494869 -0.940307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7077010 3.3482811 2.0325193 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.9394256305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.57D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000385 -0.000181 -0.000279 Ang= 0.06 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189358272 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000315 0.000017098 -0.000006365 2 6 0.000003303 -0.000034649 -0.000050627 3 8 0.000009217 0.000001710 0.000039389 4 1 -0.000007098 0.000002321 -0.000000317 5 7 -0.000037983 0.000007008 -0.000025739 6 6 0.000001580 0.000003095 0.000049515 7 1 0.000008545 0.000008460 -0.000003443 8 1 0.000002338 0.000001798 -0.000001188 9 1 0.000002622 0.000009720 -0.000002637 10 6 0.000039411 0.000013195 0.000014335 11 1 -0.000011921 -0.000010175 -0.000004813 12 1 -0.000004141 0.000002256 -0.000009066 13 1 -0.000013186 -0.000004782 -0.000006481 14 1 0.000007190 -0.000007111 0.000013235 15 1 0.000002922 0.000000101 0.000005693 16 1 -0.000003115 -0.000010047 -0.000011489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050627 RMS 0.000016957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049824 RMS 0.000014066 Search for a local minimum. Step number 40 out of a maximum of 74 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 22 24 27 26 29 28 30 32 33 34 35 36 37 38 39 40 DE= -1.32D-06 DEPred=-1.67D-06 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-02 DXNew= 7.4879D-01 1.4536D-01 Trust test= 7.91D-01 RLast= 4.85D-02 DXMaxT set to 4.45D-01 ITU= 1 1 1 1 1 -1 0 1 0 -1 0 0 0 0 0 0 1 0 0 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00042 0.00054 0.00130 0.01031 0.01161 Eigenvalues --- 0.02112 0.03375 0.06545 0.07034 0.07233 Eigenvalues --- 0.07535 0.07764 0.07839 0.14955 0.15510 Eigenvalues --- 0.15670 0.16023 0.16305 0.16395 0.16556 Eigenvalues --- 0.17110 0.17522 0.19252 0.21292 0.24051 Eigenvalues --- 0.30637 0.32914 0.33590 0.33768 0.33807 Eigenvalues --- 0.33846 0.34034 0.34384 0.34680 0.35286 Eigenvalues --- 0.35925 0.36549 0.38830 0.41851 0.51687 Eigenvalues --- 0.53883 0.63266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-2.20063280D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08562 -0.10330 0.02209 -0.11112 0.10670 Iteration 1 RMS(Cart)= 0.00044259 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83504 0.00000 0.00006 -0.00005 0.00001 2.83505 R2 2.06510 0.00000 -0.00001 0.00001 0.00000 2.06510 R3 2.06614 -0.00001 0.00002 -0.00001 0.00001 2.06615 R4 2.07153 0.00000 -0.00001 -0.00001 -0.00002 2.07151 R5 2.49300 0.00002 0.00003 0.00004 0.00006 2.49306 R6 2.46778 0.00002 0.00003 -0.00001 0.00002 2.46780 R7 1.83892 0.00000 0.00004 -0.00004 0.00000 1.83892 R8 2.79692 0.00004 0.00003 0.00009 0.00011 2.79703 R9 2.78606 -0.00001 0.00003 -0.00006 -0.00003 2.78603 R10 2.05452 0.00001 -0.00001 0.00002 0.00000 2.05453 R11 2.06709 0.00000 -0.00001 -0.00001 -0.00001 2.06707 R12 2.06337 -0.00001 0.00000 -0.00002 -0.00001 2.06336 R13 2.05529 0.00000 -0.00003 0.00004 0.00001 2.05529 R14 2.06719 0.00000 0.00000 0.00001 0.00001 2.06720 R15 2.06482 0.00000 -0.00001 0.00000 -0.00001 2.06481 A1 1.92860 -0.00002 -0.00002 -0.00006 -0.00009 1.92852 A2 1.94254 0.00000 -0.00002 -0.00007 -0.00009 1.94245 A3 1.92846 0.00002 0.00009 0.00007 0.00016 1.92862 A4 1.88626 0.00001 0.00002 0.00000 0.00002 1.88628 A5 1.88423 0.00000 -0.00006 0.00010 0.00004 1.88427 A6 1.89205 -0.00001 -0.00002 -0.00003 -0.00005 1.89200 A7 2.09488 0.00001 0.00000 0.00001 0.00002 2.09490 A8 2.16132 0.00004 0.00009 0.00000 0.00010 2.16141 A9 2.02695 -0.00005 -0.00009 -0.00002 -0.00011 2.02684 A10 1.95709 -0.00001 -0.00006 0.00000 -0.00007 1.95702 A11 2.12853 -0.00005 -0.00003 -0.00007 -0.00009 2.12843 A12 2.14848 0.00002 -0.00003 0.00001 -0.00002 2.14846 A13 2.00608 0.00003 0.00006 0.00006 0.00012 2.00620 A14 1.92831 -0.00001 -0.00004 -0.00001 -0.00005 1.92826 A15 1.90383 0.00000 -0.00002 -0.00002 -0.00004 1.90379 A16 1.88399 0.00000 0.00008 -0.00003 0.00005 1.88404 A17 1.91817 0.00000 -0.00001 -0.00001 -0.00002 1.91815 A18 1.91844 0.00001 0.00000 0.00005 0.00005 1.91849 A19 1.91067 0.00000 0.00000 0.00002 0.00002 1.91069 A20 1.94570 0.00001 0.00001 0.00002 0.00003 1.94574 A21 1.90650 0.00000 -0.00006 0.00008 0.00002 1.90652 A22 1.88751 0.00002 0.00004 0.00006 0.00010 1.88761 A23 1.91739 -0.00002 -0.00003 -0.00010 -0.00013 1.91726 A24 1.90095 -0.00001 0.00003 -0.00001 0.00002 1.90098 A25 1.90517 -0.00001 0.00002 -0.00006 -0.00004 1.90513 D1 0.16700 0.00001 -0.00049 -0.00042 -0.00091 0.16609 D2 -2.98429 0.00000 -0.00049 -0.00048 -0.00097 -2.98527 D3 2.26288 0.00000 -0.00049 -0.00051 -0.00100 2.26189 D4 -0.88841 -0.00001 -0.00049 -0.00058 -0.00106 -0.88947 D5 -1.91721 0.00000 -0.00046 -0.00054 -0.00101 -1.91822 D6 1.21468 0.00000 -0.00046 -0.00061 -0.00107 1.21361 D7 -0.03610 0.00000 0.00009 0.00019 0.00027 -0.03582 D8 3.11447 0.00000 0.00008 0.00025 0.00033 3.11480 D9 3.12474 0.00000 0.00017 -0.00002 0.00015 3.12490 D10 -0.03238 0.00000 0.00027 0.00020 0.00047 -0.03191 D11 -0.02620 0.00000 0.00018 -0.00009 0.00009 -0.02611 D12 3.09986 0.00000 0.00027 0.00013 0.00040 3.10027 D13 -0.31544 0.00000 0.00081 -0.00021 0.00061 -0.31483 D14 1.79492 0.00000 0.00076 -0.00024 0.00052 1.79544 D15 -2.41360 0.00000 0.00079 -0.00024 0.00055 -2.41305 D16 2.84050 0.00000 0.00073 -0.00041 0.00032 2.84082 D17 -1.33233 0.00000 0.00067 -0.00044 0.00023 -1.33210 D18 0.74234 0.00000 0.00070 -0.00044 0.00026 0.74260 D19 -0.20856 0.00000 -0.00061 -0.00010 -0.00071 -0.20927 D20 1.91370 0.00000 -0.00069 -0.00015 -0.00084 1.91286 D21 -2.29788 0.00000 -0.00068 -0.00014 -0.00082 -2.29870 D22 2.91850 0.00000 -0.00052 0.00011 -0.00042 2.91809 D23 -1.24242 0.00000 -0.00060 0.00005 -0.00055 -1.24297 D24 0.82918 -0.00001 -0.00059 0.00006 -0.00053 0.82865 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001237 0.001800 YES RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-2.716826D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5002 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3192 -DE/DX = 0.0 ! ! R6 R(2,5) 1.3059 -DE/DX = 0.0 ! ! R7 R(3,4) 0.9731 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4801 -DE/DX = 0.0 ! ! R9 R(5,10) 1.4743 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0939 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0919 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0876 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0939 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,14) 110.5008 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.2993 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.4925 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.0746 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.9585 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.4065 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.028 -DE/DX = 0.0 ! ! A8 A(1,2,5) 123.8344 -DE/DX = 0.0 ! ! A9 A(3,2,5) 116.1355 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.1331 -DE/DX = 0.0 ! ! A11 A(2,5,6) 121.9557 -DE/DX = 0.0 ! ! A12 A(2,5,10) 123.0989 -DE/DX = 0.0 ! ! A13 A(6,5,10) 114.94 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4842 -DE/DX = 0.0 ! ! A15 A(5,6,8) 109.0814 -DE/DX = 0.0 ! ! A16 A(5,6,9) 107.945 -DE/DX = 0.0 ! ! A17 A(7,6,8) 109.903 -DE/DX = 0.0 ! ! A18 A(7,6,9) 109.9184 -DE/DX = 0.0 ! ! A19 A(8,6,9) 109.4735 -DE/DX = 0.0 ! ! A20 A(5,10,11) 111.4805 -DE/DX = 0.0 ! ! A21 A(5,10,12) 109.2344 -DE/DX = 0.0 ! ! A22 A(5,10,13) 108.1466 -DE/DX = 0.0 ! ! A23 A(11,10,12) 109.8583 -DE/DX = 0.0 ! ! A24 A(11,10,13) 108.9166 -DE/DX = 0.0 ! ! A25 A(12,10,13) 109.1584 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 9.5683 -DE/DX = 0.0 ! ! D2 D(14,1,2,5) -170.9873 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 129.6537 -DE/DX = 0.0 ! ! D4 D(15,1,2,5) -50.9019 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -109.8482 -DE/DX = 0.0 ! ! D6 D(16,1,2,5) 69.5962 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -2.0681 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 178.4459 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 179.0347 -DE/DX = 0.0 ! ! D10 D(1,2,5,10) -1.855 -DE/DX = 0.0 ! ! D11 D(3,2,5,6) -1.5011 -DE/DX = 0.0 ! ! D12 D(3,2,5,10) 177.6092 -DE/DX = 0.0 ! ! D13 D(2,5,6,7) -18.0734 -DE/DX = 0.0 ! ! D14 D(2,5,6,8) 102.8413 -DE/DX = 0.0 ! ! D15 D(2,5,6,9) -138.2891 -DE/DX = 0.0 ! ! D16 D(10,5,6,7) 162.7486 -DE/DX = 0.0 ! ! D17 D(10,5,6,8) -76.3367 -DE/DX = 0.0 ! ! D18 D(10,5,6,9) 42.5329 -DE/DX = 0.0 ! ! D19 D(2,5,10,11) -11.9495 -DE/DX = 0.0 ! ! D20 D(2,5,10,12) 109.6471 -DE/DX = 0.0 ! ! D21 D(2,5,10,13) -131.6589 -DE/DX = 0.0 ! ! D22 D(6,5,10,11) 167.218 -DE/DX = 0.0 ! ! D23 D(6,5,10,12) -71.1854 -DE/DX = 0.0 ! ! D24 D(6,5,10,13) 47.5086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020684 -0.179122 -0.028307 2 6 0 -0.095004 -0.163055 1.470006 3 8 0 1.011164 -0.221247 2.186525 4 1 0 1.804828 -0.304004 1.629569 5 7 0 -1.211973 -0.082789 2.141791 6 6 0 -1.238415 -0.091291 3.621596 7 1 0 -0.303935 -0.482128 4.016583 8 1 0 -1.397345 0.929086 3.982276 9 1 0 -2.069987 -0.723429 3.939579 10 6 0 -2.532042 0.041528 1.497132 11 1 0 -2.438033 0.265654 0.437025 12 1 0 -3.088159 -0.890780 1.631945 13 1 0 -3.073528 0.855768 1.984680 14 1 0 0.994908 -0.410751 -0.358661 15 1 0 -0.694368 -0.929196 -0.451340 16 1 0 -0.293673 0.800896 -0.436617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500241 0.000000 3 O 2.443760 1.319239 0.000000 4 H 2.469138 1.911724 0.973115 0.000000 5 N 2.477453 1.305893 2.227893 3.067963 0.000000 6 C 3.848685 2.437597 2.671502 3.643453 1.480066 7 H 4.066101 2.574978 2.268624 3.190055 2.121049 8 H 4.382703 3.033210 3.216970 4.160487 2.108468 9 H 4.498892 3.211444 3.580346 4.530591 2.092522 10 C 2.946619 2.445760 3.619201 4.352628 1.474321 11 H 2.501586 2.596271 3.898048 4.443933 2.128582 12 H 3.559817 3.084605 4.190499 4.928046 2.105438 13 H 3.800391 3.189749 4.229115 5.026882 2.090685 14 H 1.092801 2.143195 2.552283 2.149517 3.351141 15 H 1.093352 2.153551 3.219995 3.311651 2.776446 16 H 1.096209 2.145666 3.102942 3.145415 2.876171 6 7 8 9 10 6 C 0.000000 7 H 1.087207 0.000000 8 H 1.093854 1.785565 0.000000 9 H 1.091890 1.784123 1.784678 0.000000 10 C 2.490876 3.403866 2.872497 2.600808 0.000000 11 H 3.421694 4.234003 3.753928 3.658091 1.087610 12 H 2.831863 3.688550 3.419769 2.527817 1.093911 13 H 2.635158 3.686359 2.608708 2.706029 1.092656 14 H 4.575176 4.564521 5.134371 5.288310 4.010972 15 H 4.193672 4.507177 4.858430 4.605957 2.848840 16 H 4.261177 4.634354 4.556439 4.962857 3.053902 11 12 13 14 15 11 H 0.000000 12 H 1.785452 0.000000 13 H 1.774070 1.781872 0.000000 14 H 3.588276 4.567755 4.862869 0.000000 15 H 2.292864 3.173608 3.844567 1.769472 0.000000 16 H 2.376555 3.866506 3.686907 1.770482 1.775948 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.700063 0.958539 0.015739 2 6 0 -0.676575 -0.138295 0.003500 3 8 0 -1.061242 -1.399928 -0.023067 4 1 0 -2.030051 -1.488399 0.000076 5 7 0 0.612582 0.070074 0.007167 6 6 0 1.586239 -1.044607 0.015826 7 1 0 1.106191 -1.966629 0.334338 8 1 0 1.998139 -1.167444 -0.990040 9 1 0 2.389094 -0.784632 0.708690 10 6 0 1.210411 1.417546 -0.016103 11 1 0 0.468117 2.178676 -0.245397 12 1 0 1.668067 1.625573 0.955450 13 1 0 1.983971 1.433362 -0.787629 14 1 0 -2.700466 0.546793 0.170253 15 1 0 -1.502011 1.677645 0.815164 16 1 0 -1.699259 1.494869 -0.940307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7077010 3.3482811 2.0325193 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.41132 -14.60208 -10.52858 -10.40405 -10.39407 Alpha occ. eigenvalues -- -10.39275 -1.31141 -1.17005 -0.96787 -0.92365 Alpha occ. eigenvalues -- -0.89168 -0.80768 -0.72304 -0.71092 -0.68714 Alpha occ. eigenvalues -- -0.64611 -0.62503 -0.60307 -0.59576 -0.59065 Alpha occ. eigenvalues -- -0.58473 -0.57836 -0.55342 -0.47711 Alpha virt. eigenvalues -- -0.21296 -0.12656 -0.07046 -0.06065 -0.04940 Alpha virt. eigenvalues -- -0.02592 -0.02007 -0.00950 -0.00782 0.00523 Alpha virt. eigenvalues -- 0.01512 0.02066 0.04116 0.05183 0.15043 Alpha virt. eigenvalues -- 0.16768 0.29659 0.30161 0.31963 0.32957 Alpha virt. eigenvalues -- 0.36845 0.37851 0.41678 0.46177 0.48408 Alpha virt. eigenvalues -- 0.50099 0.51719 0.53528 0.57614 0.60363 Alpha virt. eigenvalues -- 0.63676 0.65654 0.68074 0.68445 0.71182 Alpha virt. eigenvalues -- 0.71779 0.73437 0.74655 0.77346 0.79330 Alpha virt. eigenvalues -- 0.80696 0.81142 0.84511 0.89472 1.06838 Alpha virt. eigenvalues -- 1.10437 1.13465 1.15060 1.19862 1.22305 Alpha virt. eigenvalues -- 1.25551 1.32211 1.37992 1.50594 1.53319 Alpha virt. eigenvalues -- 1.62422 1.66217 1.67755 1.69775 1.73049 Alpha virt. eigenvalues -- 1.77337 1.79468 1.85842 1.88850 1.98801 Alpha virt. eigenvalues -- 2.00646 2.03079 2.06230 2.09047 2.12153 Alpha virt. eigenvalues -- 2.15918 2.24124 2.30153 2.33930 2.35519 Alpha virt. eigenvalues -- 2.36369 2.47568 2.59337 2.72351 2.95171 Alpha virt. eigenvalues -- 3.71133 3.78973 3.93035 4.08807 4.12911 Alpha virt. eigenvalues -- 4.27211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.230730 0.373161 -0.058214 -0.004277 -0.079379 0.003910 2 C 0.373161 4.392951 0.379685 -0.017196 0.428077 -0.037976 3 O -0.058214 0.379685 8.028186 0.247341 -0.075229 -0.006442 4 H -0.004277 -0.017196 0.247341 0.290972 0.005868 0.000359 5 N -0.079379 0.428077 -0.075229 0.005868 6.748195 0.249965 6 C 0.003910 -0.037976 -0.006442 0.000359 0.249965 5.047360 7 H 0.000246 -0.006226 0.006554 0.000077 -0.025648 0.379308 8 H -0.000123 -0.000847 0.000684 -0.000016 -0.033861 0.379320 9 H -0.000099 0.002665 0.000433 -0.000007 -0.034122 0.377608 10 C -0.001287 -0.050239 0.001899 -0.000108 0.276671 -0.040753 11 H 0.007051 -0.009201 0.000057 -0.000004 -0.025669 0.003417 12 H 0.000058 0.000459 -0.000016 0.000004 -0.036464 -0.001629 13 H -0.000041 0.002579 -0.000026 0.000003 -0.035723 -0.001070 14 H 0.361886 -0.023179 -0.002988 0.006473 0.003737 -0.000071 15 H 0.362934 -0.019879 0.001602 0.000054 -0.003156 -0.000065 16 H 0.362103 -0.021546 0.000917 0.000013 -0.002369 -0.000095 7 8 9 10 11 12 1 C 0.000246 -0.000123 -0.000099 -0.001287 0.007051 0.000058 2 C -0.006226 -0.000847 0.002665 -0.050239 -0.009201 0.000459 3 O 0.006554 0.000684 0.000433 0.001899 0.000057 -0.000016 4 H 0.000077 -0.000016 -0.000007 -0.000108 -0.000004 0.000004 5 N -0.025648 -0.033861 -0.034122 0.276671 -0.025669 -0.036464 6 C 0.379308 0.379320 0.377608 -0.040753 0.003417 -0.001629 7 H 0.445760 -0.021471 -0.020154 0.003013 -0.000152 -0.000004 8 H -0.021471 0.472761 -0.026442 -0.001344 -0.000081 -0.000386 9 H -0.020154 -0.026442 0.478036 -0.000878 0.000125 0.003309 10 C 0.003013 -0.001344 -0.000878 5.032082 0.376366 0.379174 11 H -0.000152 -0.000081 0.000125 0.376366 0.479343 -0.022743 12 H -0.000004 -0.000386 0.003309 0.379174 -0.022743 0.474323 13 H 0.000026 0.003113 -0.001563 0.379597 -0.021780 -0.027226 14 H -0.000002 0.000000 0.000003 0.000527 0.000220 -0.000009 15 H -0.000007 -0.000008 0.000008 -0.000146 -0.000886 0.000406 16 H -0.000009 0.000030 -0.000007 -0.000846 0.000746 -0.000071 13 14 15 16 1 C -0.000041 0.361886 0.362934 0.362103 2 C 0.002579 -0.023179 -0.019879 -0.021546 3 O -0.000026 -0.002988 0.001602 0.000917 4 H 0.000003 0.006473 0.000054 0.000013 5 N -0.035723 0.003737 -0.003156 -0.002369 6 C -0.001070 -0.000071 -0.000065 -0.000095 7 H 0.000026 -0.000002 -0.000007 -0.000009 8 H 0.003113 0.000000 -0.000008 0.000030 9 H -0.001563 0.000003 0.000008 -0.000007 10 C 0.379597 0.000527 -0.000146 -0.000846 11 H -0.021780 0.000220 -0.000886 0.000746 12 H -0.027226 -0.000009 0.000406 -0.000071 13 H 0.471823 -0.000013 0.000012 0.000152 14 H -0.000013 0.477189 -0.019207 -0.018684 15 H 0.000012 -0.019207 0.452058 -0.019282 16 H 0.000152 -0.018684 -0.019282 0.447498 Mulliken charges: 1 1 C -0.558659 2 C 0.606711 3 O -0.524444 4 H 0.470444 5 N -0.360893 6 C -0.353146 7 H 0.238690 8 H 0.228671 9 H 0.221083 10 C -0.353728 11 H 0.213190 12 H 0.230815 13 H 0.230137 14 H 0.214117 15 H 0.245562 16 H 0.251450 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.152470 2 C 0.606711 3 O -0.054000 5 N -0.360893 6 C 0.335298 10 C 0.320414 Electronic spatial extent (au): = 622.3818 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3508 Y= 0.9203 Z= 0.0126 Tot= 1.6346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8481 YY= -27.6013 ZZ= -34.6769 XY= 1.5609 XZ= -0.0402 YZ= -0.1892 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8606 YY= -0.8925 ZZ= -7.9681 XY= 1.5609 XZ= -0.0402 YZ= -0.1892 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.5601 YYY= -1.2995 ZZZ= -0.6677 XYY= -3.3515 XXY= -8.6805 XXZ= 0.1212 XZZ= 0.6242 YZZ= 0.2423 YYZ= 0.4593 XYZ= 0.6623 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -340.9058 YYYY= -274.5834 ZZZZ= -49.1176 XXXY= 25.1236 XXXZ= -0.6994 YYYX= 12.6148 YYYZ= -1.5400 ZZZX= 0.2432 ZZZY= 1.1999 XXYY= -89.7567 XXZZ= -71.9941 YYZZ= -54.5106 XXYZ= -0.1202 YYXZ= 0.3520 ZZXY= 0.7132 N-N= 2.609394256305D+02 E-N=-1.181675999832D+03 KE= 2.854176591234D+02 B after Tr= 0.020442 0.185142 0.009700 Rot= 0.999751 0.003987 -0.000206 -0.021966 Ang= 2.56 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 N,2,B4,3,A3,4,D2,0 C,5,B5,2,A4,3,D3,0 H,6,B6,5,A5,2,D4,0 H,6,B7,5,A6,2,D5,0 H,6,B8,5,A7,2,D6,0 C,5,B9,2,A8,3,D7,0 H,10,B10,5,A9,2,D8,0 H,10,B11,5,A10,2,D9,0 H,10,B12,5,A11,2,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.50024094 B2=1.31923933 B3=0.97311463 B4=1.30589333 B5=1.48006594 B6=1.08720702 B7=1.09385428 B8=1.09188973 B9=1.47432094 B10=1.08761018 B11=1.09391072 B12=1.09265627 B13=1.09280126 B14=1.09335238 B15=1.09620906 A1=120.02795229 A2=112.13305479 A3=116.13549529 A4=121.95565801 A5=110.48419466 A6=109.08143431 A7=107.94495654 A8=123.09888139 A9=111.48050801 A10=109.23442176 A11=108.1465869 A12=110.50080158 A13=111.29933714 A14=110.49250841 D1=-2.06813632 D2=178.44592025 D3=-1.50110601 D4=-18.07335486 D5=102.84128837 D6=-138.28905752 D7=177.60915952 D8=-11.94947936 D9=109.64709432 D10=-131.65887993 D11=9.56832727 D12=129.65368387 D13=-109.84817902 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C4H10N1O1(1+)\BESSELMAN\26-F eb-2018\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H10ON O-pro tonated\\1,1\C,-0.0145714283,-0.1953565755,-0.0270449083\C,-0.08889090 92,-0.1792895347,1.4712679261\O,1.0172767662,-0.2374816157,2.187786712 \H,1.8109410621,-0.3202388879,1.6308304265\N,-1.2058599248,-0.09902400 74,2.1430529062\C,-1.2323019649,-0.1075261553,3.6228582061\H,-0.297822 4991,-0.4983624968,4.0178445112\H,-1.3912316978,0.912850681,3.98353761 2\H,-2.0638740465,-0.7396636864,3.9408412213\C,-2.5259287326,0.0252932 994,1.4983934776\H,-2.4319198389,0.2494195042,0.4382870312\H,-3.082046 4538,-0.9070152099,1.6332066572\H,-3.0674155803,0.8395332319,1.9859414 781\H,1.0010212138,-0.4269857874,-0.3573994055\H,-0.6882556241,-0.9454 309348,-0.4500785905\H,-0.2875602371,0.7846609289,-0.4353549668\\Versi on=EM64L-G09RevD.01\State=1-A\HF=-288.1893583\RMSD=9.887e-09\RMSF=1.69 6e-05\Dipole=0.1720411,-0.017281,-0.6194184\Quadrupole=4.6404836,-5.84 64239,1.2059403,-0.9111487,-3.3754802,0.1588326\PG=C01 [X(C4H10N1O1)]\ \@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 29 minutes 48.7 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 10:09:36 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" -------------------- C4H10ON O-protonated -------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0206842833,-0.1791217352,-0.0283067939 C,0,-0.0950037642,-0.1630546944,1.4700060405 O,0,1.0111639112,-0.2212467754,2.1865248263 H,0,1.8048282072,-0.3040040476,1.6295685409 N,0,-1.2119727798,-0.0827891671,2.1417910205 C,0,-1.2384148198,-0.091291315,3.6215963204 H,0,-0.3039353541,-0.4821276565,4.0165826255 H,0,-1.3973445528,0.9290855213,3.9822757263 H,0,-2.0699869014,-0.7234288461,3.9395793356 C,0,-2.5320415875,0.0415281397,1.497131592 H,0,-2.4380326939,0.2656543445,0.4370251455 H,0,-3.0881593088,-0.8907803696,1.6319447715 H,0,-3.0735284353,0.8557680722,1.9846795925 H,0,0.9949083588,-0.4107509471,-0.3586612911 H,0,-0.6943684791,-0.9291960945,-0.4513404762 H,0,-0.2936730921,0.8008957692,-0.4366168525 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5002 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0928 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0934 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0962 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3192 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.3059 calculate D2E/DX2 analytically ! ! R7 R(3,4) 0.9731 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4801 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.4743 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0872 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0939 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0876 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0939 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0927 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 110.5008 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 111.2993 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 110.4925 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 108.0746 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 107.9585 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 108.4065 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.028 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 123.8344 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 116.1355 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.1331 calculate D2E/DX2 analytically ! ! A11 A(2,5,6) 121.9557 calculate D2E/DX2 analytically ! ! A12 A(2,5,10) 123.0989 calculate D2E/DX2 analytically ! ! A13 A(6,5,10) 114.94 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 110.4842 calculate D2E/DX2 analytically ! ! A15 A(5,6,8) 109.0814 calculate D2E/DX2 analytically ! ! A16 A(5,6,9) 107.945 calculate D2E/DX2 analytically ! ! A17 A(7,6,8) 109.903 calculate D2E/DX2 analytically ! ! A18 A(7,6,9) 109.9184 calculate D2E/DX2 analytically ! ! A19 A(8,6,9) 109.4735 calculate D2E/DX2 analytically ! ! A20 A(5,10,11) 111.4805 calculate D2E/DX2 analytically ! ! A21 A(5,10,12) 109.2344 calculate D2E/DX2 analytically ! ! A22 A(5,10,13) 108.1466 calculate D2E/DX2 analytically ! ! A23 A(11,10,12) 109.8583 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 108.9166 calculate D2E/DX2 analytically ! ! A25 A(12,10,13) 109.1584 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 9.5683 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,5) -170.9873 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 129.6537 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,5) -50.9019 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -109.8482 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,5) 69.5962 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -2.0681 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,4) 178.4459 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) 179.0347 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,10) -1.855 calculate D2E/DX2 analytically ! ! D11 D(3,2,5,6) -1.5011 calculate D2E/DX2 analytically ! ! D12 D(3,2,5,10) 177.6092 calculate D2E/DX2 analytically ! ! D13 D(2,5,6,7) -18.0734 calculate D2E/DX2 analytically ! ! D14 D(2,5,6,8) 102.8413 calculate D2E/DX2 analytically ! ! D15 D(2,5,6,9) -138.2891 calculate D2E/DX2 analytically ! ! D16 D(10,5,6,7) 162.7486 calculate D2E/DX2 analytically ! ! D17 D(10,5,6,8) -76.3367 calculate D2E/DX2 analytically ! ! D18 D(10,5,6,9) 42.5329 calculate D2E/DX2 analytically ! ! D19 D(2,5,10,11) -11.9495 calculate D2E/DX2 analytically ! ! D20 D(2,5,10,12) 109.6471 calculate D2E/DX2 analytically ! ! D21 D(2,5,10,13) -131.6589 calculate D2E/DX2 analytically ! ! D22 D(6,5,10,11) 167.218 calculate D2E/DX2 analytically ! ! D23 D(6,5,10,12) -71.1854 calculate D2E/DX2 analytically ! ! D24 D(6,5,10,13) 47.5086 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020684 -0.179122 -0.028307 2 6 0 -0.095004 -0.163055 1.470006 3 8 0 1.011164 -0.221247 2.186525 4 1 0 1.804828 -0.304004 1.629569 5 7 0 -1.211973 -0.082789 2.141791 6 6 0 -1.238415 -0.091291 3.621596 7 1 0 -0.303935 -0.482128 4.016583 8 1 0 -1.397345 0.929086 3.982276 9 1 0 -2.069987 -0.723429 3.939579 10 6 0 -2.532042 0.041528 1.497132 11 1 0 -2.438033 0.265654 0.437025 12 1 0 -3.088159 -0.890780 1.631945 13 1 0 -3.073528 0.855768 1.984680 14 1 0 0.994908 -0.410751 -0.358661 15 1 0 -0.694368 -0.929196 -0.451340 16 1 0 -0.293673 0.800896 -0.436617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500241 0.000000 3 O 2.443760 1.319239 0.000000 4 H 2.469138 1.911724 0.973115 0.000000 5 N 2.477453 1.305893 2.227893 3.067963 0.000000 6 C 3.848685 2.437597 2.671502 3.643453 1.480066 7 H 4.066101 2.574978 2.268624 3.190055 2.121049 8 H 4.382703 3.033210 3.216970 4.160487 2.108468 9 H 4.498892 3.211444 3.580346 4.530591 2.092522 10 C 2.946619 2.445760 3.619201 4.352628 1.474321 11 H 2.501586 2.596271 3.898048 4.443933 2.128582 12 H 3.559817 3.084605 4.190499 4.928046 2.105438 13 H 3.800391 3.189749 4.229115 5.026882 2.090685 14 H 1.092801 2.143195 2.552283 2.149517 3.351141 15 H 1.093352 2.153551 3.219995 3.311651 2.776446 16 H 1.096209 2.145666 3.102942 3.145415 2.876171 6 7 8 9 10 6 C 0.000000 7 H 1.087207 0.000000 8 H 1.093854 1.785565 0.000000 9 H 1.091890 1.784123 1.784678 0.000000 10 C 2.490876 3.403866 2.872497 2.600808 0.000000 11 H 3.421694 4.234003 3.753928 3.658091 1.087610 12 H 2.831863 3.688550 3.419769 2.527817 1.093911 13 H 2.635158 3.686359 2.608708 2.706029 1.092656 14 H 4.575176 4.564521 5.134371 5.288310 4.010972 15 H 4.193672 4.507177 4.858430 4.605957 2.848840 16 H 4.261177 4.634354 4.556439 4.962857 3.053902 11 12 13 14 15 11 H 0.000000 12 H 1.785452 0.000000 13 H 1.774070 1.781872 0.000000 14 H 3.588276 4.567755 4.862869 0.000000 15 H 2.292864 3.173608 3.844567 1.769472 0.000000 16 H 2.376555 3.866506 3.686907 1.770482 1.775948 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group C1[X(C4H10NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.700063 0.958539 0.015739 2 6 0 -0.676575 -0.138295 0.003500 3 8 0 -1.061242 -1.399928 -0.023067 4 1 0 -2.030051 -1.488399 0.000076 5 7 0 0.612582 0.070074 0.007167 6 6 0 1.586239 -1.044607 0.015826 7 1 0 1.106191 -1.966629 0.334338 8 1 0 1.998139 -1.167444 -0.990040 9 1 0 2.389094 -0.784632 0.708690 10 6 0 1.210411 1.417546 -0.016103 11 1 0 0.468117 2.178676 -0.245397 12 1 0 1.668067 1.625573 0.955450 13 1 0 1.983971 1.433362 -0.787629 14 1 0 -2.700466 0.546793 0.170253 15 1 0 -1.502011 1.677645 0.815164 16 1 0 -1.699259 1.494869 -0.940307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7077010 3.3482811 2.0325193 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 260.9394256305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 3.57D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/226471/Gau-27826.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19627479. 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) = -288.189358272 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573690. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.05D-15 1.96D-09 XBig12= 5.02D+01 5.20D+00. AX will form 48 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. 48 vectors produced by pass 1 Test12= 4.05D-15 1.96D-09 XBig12= 6.24D+00 7.86D-01. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. 48 vectors produced by pass 2 Test12= 4.05D-15 1.96D-09 XBig12= 3.76D-02 6.51D-02. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. 48 vectors produced by pass 3 Test12= 4.05D-15 1.96D-09 XBig12= 8.00D-05 2.65D-03. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. 48 vectors produced by pass 4 Test12= 4.05D-15 1.96D-09 XBig12= 7.74D-08 4.34D-05. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. 15 vectors produced by pass 5 Test12= 4.05D-15 1.96D-09 XBig12= 2.83D-11 8.25D-07. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 3 vectors produced by pass 6 Test12= 4.05D-15 1.96D-09 XBig12= 1.35D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 258 with 51 vectors. Isotropic polarizability for W= 0.000000 50.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.41132 -14.60208 -10.52858 -10.40405 -10.39407 Alpha occ. eigenvalues -- -10.39275 -1.31141 -1.17005 -0.96787 -0.92365 Alpha occ. eigenvalues -- -0.89168 -0.80768 -0.72304 -0.71092 -0.68714 Alpha occ. eigenvalues -- -0.64611 -0.62503 -0.60307 -0.59576 -0.59065 Alpha occ. eigenvalues -- -0.58473 -0.57836 -0.55342 -0.47711 Alpha virt. eigenvalues -- -0.21296 -0.12656 -0.07046 -0.06065 -0.04940 Alpha virt. eigenvalues -- -0.02592 -0.02007 -0.00950 -0.00782 0.00523 Alpha virt. eigenvalues -- 0.01512 0.02066 0.04116 0.05183 0.15043 Alpha virt. eigenvalues -- 0.16768 0.29659 0.30161 0.31963 0.32957 Alpha virt. eigenvalues -- 0.36845 0.37851 0.41678 0.46177 0.48408 Alpha virt. eigenvalues -- 0.50099 0.51719 0.53528 0.57614 0.60363 Alpha virt. eigenvalues -- 0.63676 0.65654 0.68074 0.68445 0.71182 Alpha virt. eigenvalues -- 0.71779 0.73437 0.74655 0.77346 0.79330 Alpha virt. eigenvalues -- 0.80696 0.81142 0.84511 0.89472 1.06838 Alpha virt. eigenvalues -- 1.10437 1.13465 1.15060 1.19862 1.22305 Alpha virt. eigenvalues -- 1.25551 1.32211 1.37992 1.50594 1.53319 Alpha virt. eigenvalues -- 1.62422 1.66217 1.67755 1.69775 1.73049 Alpha virt. eigenvalues -- 1.77337 1.79468 1.85842 1.88850 1.98801 Alpha virt. eigenvalues -- 2.00646 2.03079 2.06230 2.09047 2.12153 Alpha virt. eigenvalues -- 2.15918 2.24124 2.30153 2.33930 2.35519 Alpha virt. eigenvalues -- 2.36369 2.47568 2.59337 2.72351 2.95171 Alpha virt. eigenvalues -- 3.71133 3.78973 3.93035 4.08807 4.12911 Alpha virt. eigenvalues -- 4.27211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.230730 0.373161 -0.058214 -0.004277 -0.079379 0.003910 2 C 0.373161 4.392952 0.379685 -0.017196 0.428077 -0.037976 3 O -0.058214 0.379685 8.028186 0.247341 -0.075229 -0.006442 4 H -0.004277 -0.017196 0.247341 0.290972 0.005868 0.000359 5 N -0.079379 0.428077 -0.075229 0.005868 6.748195 0.249965 6 C 0.003910 -0.037976 -0.006442 0.000359 0.249965 5.047360 7 H 0.000246 -0.006226 0.006554 0.000077 -0.025648 0.379308 8 H -0.000123 -0.000847 0.000684 -0.000016 -0.033861 0.379320 9 H -0.000099 0.002665 0.000433 -0.000007 -0.034122 0.377608 10 C -0.001287 -0.050239 0.001899 -0.000108 0.276671 -0.040753 11 H 0.007051 -0.009201 0.000057 -0.000004 -0.025669 0.003417 12 H 0.000058 0.000459 -0.000016 0.000004 -0.036464 -0.001629 13 H -0.000041 0.002579 -0.000026 0.000003 -0.035723 -0.001070 14 H 0.361886 -0.023179 -0.002988 0.006473 0.003737 -0.000071 15 H 0.362934 -0.019879 0.001602 0.000054 -0.003156 -0.000065 16 H 0.362103 -0.021546 0.000917 0.000013 -0.002369 -0.000095 7 8 9 10 11 12 1 C 0.000246 -0.000123 -0.000099 -0.001287 0.007051 0.000058 2 C -0.006226 -0.000847 0.002665 -0.050239 -0.009201 0.000459 3 O 0.006554 0.000684 0.000433 0.001899 0.000057 -0.000016 4 H 0.000077 -0.000016 -0.000007 -0.000108 -0.000004 0.000004 5 N -0.025648 -0.033861 -0.034122 0.276671 -0.025669 -0.036464 6 C 0.379308 0.379320 0.377608 -0.040753 0.003417 -0.001629 7 H 0.445760 -0.021471 -0.020154 0.003013 -0.000152 -0.000004 8 H -0.021471 0.472762 -0.026442 -0.001344 -0.000081 -0.000386 9 H -0.020154 -0.026442 0.478036 -0.000878 0.000125 0.003309 10 C 0.003013 -0.001344 -0.000878 5.032082 0.376366 0.379174 11 H -0.000152 -0.000081 0.000125 0.376366 0.479343 -0.022743 12 H -0.000004 -0.000386 0.003309 0.379174 -0.022743 0.474323 13 H 0.000026 0.003113 -0.001563 0.379597 -0.021780 -0.027226 14 H -0.000002 0.000000 0.000003 0.000527 0.000220 -0.000009 15 H -0.000007 -0.000008 0.000008 -0.000146 -0.000886 0.000406 16 H -0.000009 0.000030 -0.000007 -0.000846 0.000746 -0.000071 13 14 15 16 1 C -0.000041 0.361886 0.362934 0.362103 2 C 0.002579 -0.023179 -0.019879 -0.021546 3 O -0.000026 -0.002988 0.001602 0.000917 4 H 0.000003 0.006473 0.000054 0.000013 5 N -0.035723 0.003737 -0.003156 -0.002369 6 C -0.001070 -0.000071 -0.000065 -0.000095 7 H 0.000026 -0.000002 -0.000007 -0.000009 8 H 0.003113 0.000000 -0.000008 0.000030 9 H -0.001563 0.000003 0.000008 -0.000007 10 C 0.379597 0.000527 -0.000146 -0.000846 11 H -0.021780 0.000220 -0.000886 0.000746 12 H -0.027226 -0.000009 0.000406 -0.000071 13 H 0.471823 -0.000013 0.000012 0.000152 14 H -0.000013 0.477189 -0.019207 -0.018684 15 H 0.000012 -0.019207 0.452058 -0.019282 16 H 0.000152 -0.018684 -0.019282 0.447498 Mulliken charges: 1 1 C -0.558659 2 C 0.606711 3 O -0.524444 4 H 0.470444 5 N -0.360894 6 C -0.353146 7 H 0.238690 8 H 0.228671 9 H 0.221083 10 C -0.353728 11 H 0.213190 12 H 0.230815 13 H 0.230137 14 H 0.214117 15 H 0.245562 16 H 0.251450 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.152470 2 C 0.606711 3 O -0.054000 5 N -0.360894 6 C 0.335298 10 C 0.320414 APT charges: 1 1 C -0.083499 2 C 0.961273 3 O -0.662337 4 H 0.392508 5 N -0.538710 6 C 0.216622 7 H 0.067512 8 H 0.037344 9 H 0.047456 10 C 0.230105 11 H 0.038674 12 H 0.039192 13 H 0.050492 14 H 0.054146 15 H 0.072897 16 H 0.076327 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.119870 2 C 0.961273 3 O -0.269830 5 N -0.538710 6 C 0.368934 10 C 0.358462 Electronic spatial extent (au): = 622.3818 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3508 Y= 0.9203 Z= 0.0126 Tot= 1.6346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8481 YY= -27.6012 ZZ= -34.6769 XY= 1.5609 XZ= -0.0402 YZ= -0.1892 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8606 YY= -0.8925 ZZ= -7.9681 XY= 1.5609 XZ= -0.0402 YZ= -0.1892 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.5601 YYY= -1.2995 ZZZ= -0.6677 XYY= -3.3515 XXY= -8.6805 XXZ= 0.1212 XZZ= 0.6242 YZZ= 0.2423 YYZ= 0.4593 XYZ= 0.6623 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -340.9058 YYYY= -274.5834 ZZZZ= -49.1176 XXXY= 25.1236 XXXZ= -0.6994 YYYX= 12.6148 YYYZ= -1.5400 ZZZX= 0.2432 ZZZY= 1.1999 XXYY= -89.7567 XXZZ= -71.9941 YYZZ= -54.5106 XXYZ= -0.1202 YYXZ= 0.3520 ZZXY= 0.7132 N-N= 2.609394256305D+02 E-N=-1.181676000229D+03 KE= 2.854176589452D+02 Exact polarizability: 64.944 1.816 51.881 0.012 0.167 36.055 Approx polarizability: 87.229 6.979 70.404 0.216 0.210 50.877 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -14.2539 -8.6373 0.0008 0.0010 0.0011 10.5860 Low frequencies --- 76.1633 90.8820 134.2207 Diagonal vibrational polarizability: 5.5141793 7.2025981 20.0543125 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 76.1121 90.6192 134.1716 Red. masses -- 1.1263 1.0541 1.1344 Frc consts -- 0.0038 0.0051 0.0120 IR Inten -- 0.0670 0.0351 0.3152 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 0.00 0.04 -0.03 -0.01 0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 3 8 -0.02 0.00 0.07 -0.01 0.00 -0.03 0.00 0.01 -0.06 4 1 -0.03 0.02 0.05 -0.01 0.01 -0.02 0.00 0.00 -0.05 5 7 0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.00 0.01 0.04 6 6 0.03 0.02 -0.02 0.01 0.00 0.01 0.00 0.01 0.04 7 1 -0.07 -0.11 -0.54 -0.02 -0.03 -0.11 -0.04 -0.03 -0.12 8 1 0.43 0.39 0.10 0.12 0.08 0.05 0.12 0.12 0.08 9 1 -0.25 -0.20 0.38 -0.07 -0.04 0.12 -0.08 -0.07 0.16 10 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.03 -0.01 -0.03 11 1 -0.01 0.00 0.01 0.06 -0.05 -0.40 -0.03 0.05 0.36 12 1 -0.02 -0.03 0.01 -0.34 0.17 0.12 0.42 -0.15 -0.18 13 1 0.00 0.01 0.01 0.25 -0.11 0.26 -0.27 0.06 -0.33 14 1 -0.01 0.01 -0.17 0.06 0.03 0.44 0.03 -0.02 0.34 15 1 -0.06 -0.08 0.08 0.23 0.20 -0.20 0.12 0.18 -0.21 16 1 0.13 0.11 0.04 -0.27 -0.24 -0.10 -0.26 -0.25 -0.13 4 5 6 A A A Frequencies -- 157.9888 310.5461 326.5194 Red. masses -- 2.3483 2.9126 2.6455 Frc consts -- 0.0345 0.1655 0.1662 IR Inten -- 2.5739 5.6591 1.0332 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.18 0.06 0.03 -0.05 -0.17 -0.09 0.00 2 6 0.00 -0.01 -0.03 0.00 -0.02 0.14 0.00 0.07 0.03 3 8 0.00 0.00 -0.15 -0.03 -0.01 -0.08 0.14 0.03 -0.01 4 1 0.00 -0.01 -0.08 -0.04 0.02 -0.12 0.15 -0.10 -0.01 5 7 0.00 -0.01 -0.02 0.00 -0.02 0.31 0.00 0.09 0.06 6 6 0.01 0.00 0.18 0.04 0.01 -0.09 -0.16 -0.06 -0.02 7 1 -0.04 0.02 0.16 0.13 -0.09 -0.25 -0.31 -0.03 -0.18 8 1 0.16 -0.06 0.25 -0.13 0.30 -0.20 -0.13 0.02 -0.02 9 1 -0.10 0.06 0.29 0.15 -0.13 -0.16 -0.16 -0.28 0.06 10 6 -0.02 0.00 -0.16 -0.06 0.00 -0.10 0.18 0.01 -0.04 11 1 -0.03 -0.04 -0.25 -0.09 -0.11 -0.35 0.29 0.06 -0.24 12 1 -0.01 0.12 -0.19 -0.04 0.36 -0.19 0.09 0.09 -0.01 13 1 -0.03 -0.08 -0.17 -0.08 -0.24 -0.13 0.28 -0.21 0.06 14 1 -0.01 -0.01 -0.06 0.00 0.10 -0.23 -0.12 -0.28 -0.14 15 1 -0.02 -0.26 0.43 -0.05 0.06 -0.05 -0.37 -0.11 0.08 16 1 0.11 0.33 0.36 0.27 -0.03 -0.08 -0.16 -0.01 0.05 7 8 9 A A A Frequencies -- 413.0189 477.0922 493.6580 Red. masses -- 2.5139 2.8215 1.1960 Frc consts -- 0.2527 0.3784 0.1717 IR Inten -- 1.0902 0.9866 126.1603 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.03 -0.01 -0.11 -0.10 0.00 0.00 0.00 -0.01 2 6 0.06 0.01 0.00 0.10 0.07 0.01 0.00 0.00 0.08 3 8 0.12 -0.01 0.01 -0.12 0.17 0.00 0.00 0.00 -0.09 4 1 0.13 -0.06 0.01 -0.13 0.36 -0.01 0.02 -0.03 0.95 5 7 0.04 0.02 0.00 0.14 -0.05 0.00 0.00 0.00 -0.03 6 6 -0.15 -0.16 0.00 0.14 -0.14 0.00 0.00 0.00 0.00 7 1 -0.40 -0.06 -0.10 0.05 -0.10 0.02 -0.02 0.01 0.00 8 1 -0.11 -0.21 0.03 0.11 -0.18 0.00 0.02 -0.02 0.02 9 1 -0.15 -0.40 0.09 0.15 -0.18 0.00 -0.02 0.01 0.02 10 6 -0.17 0.12 0.00 -0.05 0.05 0.00 0.00 0.00 0.01 11 1 -0.35 -0.03 0.08 -0.24 -0.13 -0.01 0.01 0.01 0.02 12 1 -0.15 0.19 -0.02 -0.11 0.17 0.00 -0.02 -0.04 0.03 13 1 -0.24 0.32 -0.06 -0.07 0.23 -0.01 0.02 0.03 0.03 14 1 0.10 0.09 0.04 0.01 -0.42 -0.06 -0.02 0.02 -0.13 15 1 0.17 0.05 -0.04 -0.41 -0.05 0.02 -0.09 0.08 -0.06 16 1 0.11 0.00 -0.03 -0.26 -0.09 0.01 0.11 -0.11 -0.07 10 11 12 A A A Frequencies -- 564.4925 614.3524 736.3644 Red. masses -- 4.2538 2.3794 4.1395 Frc consts -- 0.7986 0.5291 1.3225 IR Inten -- 15.2230 5.5093 3.4502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.23 0.00 0.00 0.00 0.02 0.18 -0.19 0.00 2 6 -0.06 0.13 -0.01 -0.01 0.00 0.30 0.09 0.07 -0.01 3 8 0.24 0.07 0.00 0.01 0.00 -0.05 0.05 0.19 0.01 4 1 0.27 -0.30 0.04 0.00 -0.01 -0.61 0.05 0.26 0.01 5 7 -0.04 -0.12 0.00 -0.01 0.00 -0.15 -0.01 -0.01 0.00 6 6 0.12 -0.07 0.00 0.00 0.01 0.00 -0.17 0.19 0.00 7 1 0.29 -0.16 -0.02 -0.02 0.04 0.07 -0.10 0.16 0.00 8 1 0.14 0.05 -0.01 0.10 -0.12 0.06 -0.15 0.20 0.01 9 1 0.07 0.10 0.00 -0.08 0.09 0.06 -0.16 0.21 -0.02 10 6 -0.14 -0.23 0.00 0.00 -0.01 -0.01 -0.12 -0.26 0.00 11 1 -0.19 -0.28 0.00 0.02 0.02 0.02 -0.09 -0.24 0.00 12 1 -0.15 -0.16 0.00 -0.03 -0.09 0.02 -0.11 -0.24 0.00 13 1 -0.14 -0.13 0.01 0.02 0.04 0.01 -0.11 -0.24 0.02 14 1 -0.13 0.15 0.02 -0.06 0.05 -0.23 0.26 -0.39 -0.01 15 1 -0.18 0.23 0.00 -0.26 0.25 -0.14 0.01 -0.16 0.01 16 1 -0.22 0.22 -0.01 0.35 -0.29 -0.15 0.05 -0.18 0.00 13 14 15 A A A Frequencies -- 954.8488 1055.0731 1066.9843 Red. masses -- 2.9493 1.4415 1.6159 Frc consts -- 1.5843 0.9454 1.0839 IR Inten -- 17.1432 4.7282 10.7117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 -0.12 -0.06 -0.01 -0.02 -0.01 0.16 2 6 0.14 -0.06 0.01 0.02 -0.03 0.01 0.00 0.00 -0.16 3 8 -0.05 -0.16 0.00 0.01 0.02 0.00 0.00 0.01 0.02 4 1 -0.09 0.17 0.00 -0.01 0.23 0.01 0.00 0.00 -0.03 5 7 0.17 -0.03 0.00 0.06 0.06 0.00 0.01 -0.03 0.03 6 6 -0.10 0.16 0.00 0.04 0.04 -0.01 -0.03 0.01 -0.01 7 1 -0.30 0.26 -0.02 -0.26 0.20 -0.01 0.07 -0.03 0.03 8 1 -0.13 0.01 0.00 -0.02 -0.16 -0.01 0.05 0.02 0.02 9 1 -0.01 -0.09 0.00 0.07 -0.22 0.05 -0.07 0.10 0.00 10 6 0.02 -0.08 0.00 -0.02 -0.08 0.01 0.03 0.00 0.01 11 1 -0.23 -0.33 0.02 -0.04 -0.10 -0.01 -0.09 -0.12 -0.01 12 1 -0.08 0.06 0.02 -0.01 0.00 -0.01 0.00 0.14 -0.01 13 1 0.00 0.16 -0.02 -0.03 -0.02 0.00 -0.02 0.08 -0.04 14 1 0.07 -0.17 -0.01 -0.36 0.53 0.07 -0.16 0.15 -0.33 15 1 -0.42 0.23 0.05 0.43 -0.14 -0.08 -0.20 0.42 -0.20 16 1 -0.35 0.15 -0.02 0.28 0.06 0.06 0.43 -0.49 -0.13 16 17 18 A A A Frequencies -- 1073.8866 1123.6505 1172.0899 Red. masses -- 1.6126 1.2263 1.3217 Frc consts -- 1.0957 0.9122 1.0698 IR Inten -- 8.8637 1.7165 122.6442 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.05 -0.01 -0.01 0.02 -0.04 0.02 0.00 2 6 0.01 0.01 -0.05 0.00 0.00 0.00 0.10 -0.03 0.00 3 8 -0.01 -0.04 0.01 0.00 0.00 0.00 0.03 -0.04 0.00 4 1 -0.02 0.01 -0.01 0.00 0.04 -0.03 -0.04 0.71 0.03 5 7 -0.03 0.12 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.11 -0.02 0.00 0.00 0.00 0.10 -0.06 -0.06 0.00 7 1 -0.32 0.20 -0.04 0.06 -0.14 -0.21 0.27 -0.22 0.05 8 1 -0.04 -0.21 -0.04 -0.37 0.35 -0.10 0.05 0.18 0.02 9 1 0.16 -0.35 0.07 0.29 -0.20 -0.16 -0.12 0.27 -0.05 10 6 -0.11 -0.04 0.00 0.00 0.00 -0.10 -0.06 0.03 0.00 11 1 0.26 0.32 -0.03 -0.01 0.08 0.22 0.17 0.25 -0.03 12 1 0.07 -0.26 -0.04 -0.26 -0.40 0.11 0.08 -0.15 -0.02 13 1 -0.02 -0.41 0.08 0.23 0.33 0.13 -0.02 -0.25 0.04 14 1 0.11 -0.19 -0.12 -0.04 0.05 -0.02 -0.09 0.12 0.01 15 1 -0.25 0.19 -0.02 0.01 0.03 -0.02 -0.03 0.03 -0.01 16 1 -0.02 -0.14 -0.06 0.05 -0.05 -0.01 -0.01 0.03 0.01 19 20 21 A A A Frequencies -- 1181.2624 1226.3994 1332.3226 Red. masses -- 1.4390 2.7716 1.7002 Frc consts -- 1.1830 2.4561 1.7781 IR Inten -- 1.5284 11.1172 44.6254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.05 -0.01 -0.01 0.04 0.02 0.00 2 6 0.00 -0.01 0.00 -0.02 0.07 0.01 -0.08 -0.04 0.00 3 8 0.01 0.02 0.00 -0.02 -0.10 0.00 0.08 0.00 0.00 4 1 0.01 -0.03 -0.01 -0.06 0.27 0.01 0.00 0.75 0.02 5 7 0.01 -0.04 0.11 -0.06 0.27 0.03 -0.14 -0.08 0.00 6 6 -0.01 0.02 -0.10 0.04 -0.12 -0.04 0.07 0.05 0.00 7 1 -0.09 0.17 0.22 0.17 -0.13 0.14 -0.18 0.15 -0.08 8 1 0.34 -0.34 0.09 0.20 0.02 0.02 -0.12 -0.25 -0.04 9 1 -0.28 0.14 0.17 -0.15 0.26 0.04 0.06 -0.26 0.12 10 6 -0.01 0.02 -0.11 0.06 -0.15 -0.03 0.08 0.03 0.00 11 1 0.06 0.20 0.24 -0.29 -0.45 0.13 -0.11 -0.15 0.03 12 1 -0.24 -0.43 0.10 -0.25 0.12 0.06 -0.10 0.15 0.06 13 1 0.26 0.23 0.17 0.04 0.42 -0.04 -0.03 0.14 -0.10 14 1 -0.01 0.01 0.02 0.07 -0.06 0.02 0.05 -0.03 -0.01 15 1 0.00 -0.01 0.00 -0.04 -0.02 0.02 -0.11 -0.05 0.09 16 1 0.00 0.01 0.00 -0.04 -0.01 0.00 -0.11 -0.09 -0.06 22 23 24 A A A Frequencies -- 1436.5577 1450.4214 1474.9564 Red. masses -- 1.2066 2.2836 1.3051 Frc consts -- 1.4671 2.8304 1.6729 IR Inten -- 8.8047 204.6161 28.1384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 -0.01 0.01 -0.09 0.00 0.00 -0.02 0.00 2 6 -0.01 0.06 0.00 -0.02 0.26 0.00 -0.02 0.11 0.00 3 8 0.00 -0.03 0.00 -0.01 -0.13 0.00 -0.01 -0.05 0.00 4 1 -0.02 0.07 0.01 -0.05 0.17 0.01 -0.02 0.07 0.01 5 7 0.02 -0.02 0.00 0.01 -0.10 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.05 -0.01 0.00 -0.06 0.06 0.01 7 1 -0.04 0.02 0.00 -0.34 0.19 -0.04 0.34 -0.19 -0.12 8 1 -0.01 0.04 -0.01 -0.23 0.14 -0.13 0.33 -0.34 0.20 9 1 -0.01 0.04 -0.01 -0.14 0.28 0.10 0.26 -0.33 -0.20 10 6 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.02 0.05 0.00 11 1 0.06 0.07 0.00 0.13 0.14 -0.04 -0.16 -0.17 -0.10 12 1 0.04 0.06 -0.04 0.06 0.09 -0.05 -0.10 -0.31 0.12 13 1 0.02 0.06 0.04 0.00 0.13 0.02 -0.11 -0.23 -0.11 14 1 0.15 -0.39 0.10 0.05 -0.12 0.06 0.04 -0.09 0.05 15 1 0.32 -0.39 0.32 0.10 0.26 -0.33 0.07 0.04 -0.07 16 1 0.37 -0.44 -0.29 0.22 0.35 0.24 0.14 0.07 0.05 25 26 27 A A A Frequencies -- 1483.5915 1488.4389 1510.5594 Red. masses -- 1.1750 1.0687 1.0919 Frc consts -- 1.5238 1.3950 1.4679 IR Inten -- 8.0209 22.2982 8.5941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 -0.01 -0.04 -0.03 0.01 0.00 2 6 0.05 0.00 -0.01 0.00 -0.04 -0.02 0.01 -0.05 0.00 3 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 1 0.01 -0.11 0.00 0.01 -0.01 0.02 0.01 0.01 0.01 5 7 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 6 6 0.04 -0.04 0.00 -0.01 0.01 0.01 0.00 0.00 -0.04 7 1 -0.22 0.10 -0.01 0.09 -0.07 -0.09 0.19 0.05 0.42 8 1 -0.19 0.13 -0.11 0.01 -0.12 0.03 -0.09 0.23 -0.08 9 1 -0.14 0.24 0.10 0.03 -0.04 -0.03 -0.10 -0.34 0.23 10 6 0.05 0.07 0.00 0.00 -0.03 -0.02 0.01 0.00 0.03 11 1 -0.28 -0.25 0.05 0.07 0.14 0.29 0.07 -0.05 -0.36 12 1 -0.29 -0.31 0.23 -0.09 0.33 -0.05 0.05 -0.23 0.04 13 1 -0.17 -0.47 -0.22 0.07 -0.05 0.06 -0.14 0.25 -0.12 14 1 0.00 0.05 0.20 0.09 -0.03 0.57 0.11 -0.26 0.13 15 1 -0.10 -0.06 0.07 -0.37 0.09 -0.02 0.04 0.15 -0.14 16 1 0.17 -0.04 -0.04 0.45 0.16 0.07 0.26 0.18 0.09 28 29 30 A A A Frequencies -- 1512.8632 1515.8846 1526.8298 Red. masses -- 1.1099 1.0797 1.0575 Frc consts -- 1.4967 1.4617 1.4526 IR Inten -- 12.6400 15.3825 22.6317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 -0.03 0.02 0.02 0.00 0.00 0.01 2 6 0.02 -0.06 0.01 0.04 -0.02 0.01 0.00 0.03 0.01 3 8 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 4 1 0.01 0.01 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 5 7 -0.02 0.00 0.01 -0.01 0.02 0.00 0.01 -0.02 -0.02 6 6 -0.01 -0.02 0.02 0.02 0.03 0.00 -0.02 0.00 -0.03 7 1 -0.26 0.06 -0.14 0.29 -0.21 -0.26 0.10 0.10 0.43 8 1 0.26 0.02 0.11 -0.39 -0.38 -0.11 0.10 0.32 -0.01 9 1 0.19 0.20 -0.30 -0.26 0.04 0.30 0.04 -0.33 0.05 10 6 0.03 -0.03 0.01 0.01 -0.01 -0.01 0.02 0.00 -0.03 11 1 0.26 0.20 -0.03 0.01 0.05 0.17 -0.03 0.10 0.45 12 1 -0.37 0.09 0.17 -0.13 0.12 0.03 -0.26 0.31 0.05 13 1 -0.31 0.12 -0.32 -0.02 -0.10 -0.03 0.00 -0.33 -0.02 14 1 0.06 -0.22 -0.12 0.04 -0.24 -0.22 -0.02 -0.03 -0.17 15 1 0.19 0.11 -0.13 0.31 0.10 -0.15 0.15 0.00 -0.04 16 1 0.03 0.12 0.06 -0.02 0.10 0.06 -0.11 -0.01 0.00 31 32 33 A A A Frequencies -- 1543.7947 1752.2864 3073.0454 Red. masses -- 1.1247 5.1178 1.0386 Frc consts -- 1.5794 9.2586 5.7785 IR Inten -- 19.0525 224.1327 6.0563 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 -0.05 0.00 0.00 0.03 -0.04 0.02 2 6 0.00 0.06 0.00 0.45 0.11 0.00 0.00 0.00 0.00 3 8 -0.01 -0.02 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 4 1 -0.01 -0.06 0.00 0.00 -0.45 -0.02 0.00 0.00 0.00 5 7 0.04 -0.01 0.00 -0.35 -0.06 0.00 0.00 0.00 0.00 6 6 0.00 0.02 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 7 1 0.20 -0.08 0.02 -0.01 0.06 0.04 0.00 0.00 0.00 8 1 -0.16 -0.09 -0.05 0.18 -0.12 0.09 0.00 0.00 -0.01 9 1 -0.12 -0.10 0.17 0.18 -0.26 -0.09 0.01 0.00 0.00 10 6 0.01 -0.03 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 11 1 0.33 0.26 -0.14 -0.02 -0.07 -0.02 0.01 -0.01 0.00 12 1 -0.30 0.02 0.14 0.14 0.19 -0.10 0.00 0.00 0.00 13 1 -0.32 0.17 -0.30 0.11 0.28 0.09 0.00 0.00 0.00 14 1 -0.11 0.33 0.08 -0.15 0.25 -0.02 -0.43 -0.19 0.07 15 1 -0.24 -0.18 0.20 0.05 -0.10 0.07 0.10 0.32 0.37 16 1 -0.13 -0.19 -0.10 -0.03 -0.08 -0.04 0.01 0.35 -0.63 34 35 36 A A A Frequencies -- 3089.0891 3093.5332 3145.0552 Red. masses -- 1.0358 1.0363 1.0999 Frc consts -- 5.8234 5.8429 6.4100 IR Inten -- 1.4449 1.9322 1.9876 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.01 -0.01 0.04 -0.02 -0.02 0.00 0.00 0.00 7 1 0.08 0.15 -0.05 0.14 0.27 -0.10 0.00 0.00 0.00 8 1 -0.13 0.04 0.34 -0.23 0.07 0.59 0.00 0.00 0.00 9 1 -0.20 -0.07 -0.18 -0.35 -0.12 -0.32 0.00 0.00 0.00 10 6 -0.03 -0.03 -0.01 0.02 0.02 0.01 0.00 0.00 0.01 11 1 -0.22 0.22 -0.07 0.13 -0.13 0.04 -0.01 0.01 0.00 12 1 0.26 0.11 0.56 -0.15 -0.06 -0.32 -0.02 -0.01 -0.04 13 1 0.36 0.00 -0.37 -0.20 0.00 0.20 0.02 0.00 -0.02 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.41 0.18 -0.05 15 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.12 -0.39 -0.41 16 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.33 -0.58 37 38 39 A A A Frequencies -- 3162.1748 3164.8535 3168.2492 Red. masses -- 1.1062 1.1048 1.1059 Frc consts -- 6.5169 6.5200 6.5402 IR Inten -- 0.3664 1.2009 0.6981 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.06 -0.06 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.09 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.10 -0.02 8 1 0.01 0.00 -0.03 0.01 0.00 -0.02 0.24 -0.06 -0.58 9 1 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 -0.56 -0.19 -0.48 10 6 -0.02 0.00 0.09 -0.01 0.00 0.03 0.00 0.00 -0.01 11 1 -0.05 0.05 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 12 1 -0.26 -0.11 -0.55 -0.07 -0.03 -0.14 0.01 0.00 0.03 13 1 0.52 0.00 -0.50 0.17 0.00 -0.17 -0.03 0.00 0.03 14 1 -0.22 -0.09 0.03 0.65 0.28 -0.11 -0.02 -0.01 0.00 15 1 -0.03 -0.10 -0.11 0.11 0.41 0.46 0.00 -0.01 -0.01 16 1 0.00 -0.02 0.04 -0.01 0.01 -0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3217.8521 3225.7960 3734.5108 Red. masses -- 1.1028 1.1039 1.0674 Frc consts -- 6.7278 6.7680 8.7709 IR Inten -- 1.3844 0.5304 207.7535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.10 -0.02 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.06 -0.07 0.02 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.42 0.78 -0.27 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.06 -0.03 -0.19 0.00 0.00 0.00 9 1 -0.01 0.00 -0.01 0.22 0.07 0.20 0.00 0.00 0.00 10 6 0.08 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.65 0.63 -0.19 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 -0.08 -0.05 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.18 -0.01 0.20 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 88.07624 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.359353 539.005288 887.933142 X 0.997247 -0.074151 -0.000572 Y 0.074151 0.997246 -0.001119 Z 0.000654 0.001073 0.999999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22593 0.16069 0.09755 Rotational constants (GHZ): 4.70770 3.34828 2.03252 Zero-point vibrational energy 378927.9 (Joules/Mol) 90.56594 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.51 130.38 193.04 227.31 446.81 (Kelvin) 469.79 594.24 686.43 710.26 812.18 883.92 1059.46 1373.81 1518.01 1535.15 1545.08 1616.68 1686.37 1699.57 1764.51 1916.91 2066.88 2086.83 2122.13 2134.55 2141.53 2173.36 2176.67 2181.02 2196.76 2221.17 2521.15 4421.42 4444.50 4450.90 4525.03 4549.66 4553.51 4558.40 4629.77 4641.20 5373.12 Zero-point correction= 0.144326 (Hartree/Particle) Thermal correction to Energy= 0.152254 Thermal correction to Enthalpy= 0.153198 Thermal correction to Gibbs Free Energy= 0.112358 Sum of electronic and zero-point Energies= -288.045032 Sum of electronic and thermal Energies= -288.037104 Sum of electronic and thermal Enthalpies= -288.036160 Sum of electronic and thermal Free Energies= -288.077000 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.541 27.034 85.956 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.340 Rotational 0.889 2.981 26.709 Vibrational 93.763 21.073 19.908 Vibration 1 0.599 1.965 3.989 Vibration 2 0.602 1.956 3.647 Vibration 3 0.613 1.919 2.885 Vibration 4 0.621 1.894 2.574 Vibration 5 0.699 1.654 1.359 Vibration 6 0.710 1.622 1.277 Vibration 7 0.777 1.442 0.916 Vibration 8 0.834 1.301 0.718 Vibration 9 0.849 1.264 0.674 Vibration 10 0.920 1.108 0.515 Vibration 11 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.208482D-51 -51.680932 -118.999744 Total V=0 0.506155D+15 14.704283 33.857863 Vib (Bot) 0.418493D-64 -64.378312 -148.236541 Vib (Bot) 1 0.270738D+01 0.432550 0.995982 Vib (Bot) 2 0.226865D+01 0.355767 0.819183 Vib (Bot) 3 0.151782D+01 0.181222 0.417278 Vib (Bot) 4 0.128041D+01 0.107348 0.247178 Vib (Bot) 5 0.608711D+00 -0.215589 -0.496411 Vib (Bot) 6 0.573456D+00 -0.241500 -0.556073 Vib (Bot) 7 0.427394D+00 -0.369172 -0.850049 Vib (Bot) 8 0.351427D+00 -0.454165 -1.045753 Vib (Bot) 9 0.334798D+00 -0.475217 -1.094227 Vib (Bot) 10 0.274125D+00 -0.562051 -1.294169 Vib (Bot) 11 0.239458D+00 -0.620771 -1.429377 Vib (V=0) 0.101602D+03 2.006904 4.621067 Vib (V=0) 1 0.325316D+01 0.512306 1.179628 Vib (V=0) 2 0.282309D+01 0.450725 1.037833 Vib (V=0) 3 0.209806D+01 0.321818 0.741013 Vib (V=0) 4 0.187457D+01 0.272902 0.628379 Vib (V=0) 5 0.128774D+01 0.109827 0.252886 Vib (V=0) 6 0.126082D+01 0.100654 0.231765 Vib (V=0) 7 0.115777D+01 0.063623 0.146499 Vib (V=0) 8 0.111115D+01 0.045772 0.105393 Vib (V=0) 9 0.110174D+01 0.042079 0.096890 Vib (V=0) 10 0.107021D+01 0.029471 0.067859 Vib (V=0) 11 0.105438D+01 0.022998 0.052955 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324895D+08 7.511743 17.296428 Rotational 0.153333D+06 5.185636 11.940368 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000326 0.000017098 -0.000006413 2 6 0.000003354 -0.000034649 -0.000050635 3 8 0.000009215 0.000001711 0.000039428 4 1 -0.000007081 0.000002319 -0.000000340 5 7 -0.000038063 0.000007015 -0.000025729 6 6 0.000001596 0.000003067 0.000049578 7 1 0.000008529 0.000008468 -0.000003457 8 1 0.000002339 0.000001802 -0.000001199 9 1 0.000002634 0.000009732 -0.000002650 10 6 0.000039373 0.000013189 0.000014333 11 1 -0.000011912 -0.000010173 -0.000004816 12 1 -0.000004126 0.000002267 -0.000009066 13 1 -0.000013173 -0.000004788 -0.000006483 14 1 0.000007190 -0.000007112 0.000013239 15 1 0.000002916 0.000000096 0.000005696 16 1 -0.000003117 -0.000010043 -0.000011485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050635 RMS 0.000016965 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049818 RMS 0.000014069 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00042 0.00058 0.00124 0.01069 0.01193 Eigenvalues --- 0.01993 0.03602 0.05620 0.05863 0.06150 Eigenvalues --- 0.06188 0.06310 0.06482 0.12679 0.12883 Eigenvalues --- 0.13520 0.14486 0.15234 0.17464 0.17805 Eigenvalues --- 0.17986 0.18104 0.18514 0.20389 0.22460 Eigenvalues --- 0.27327 0.29347 0.33382 0.34037 0.34296 Eigenvalues --- 0.34594 0.34707 0.34877 0.35269 0.35437 Eigenvalues --- 0.35604 0.36210 0.36730 0.44214 0.50250 Eigenvalues --- 0.53529 0.70551 Angle between quadratic step and forces= 78.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042524 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83504 0.00000 0.00000 -0.00001 -0.00001 2.83503 R2 2.06510 0.00000 0.00000 0.00000 0.00000 2.06510 R3 2.06614 -0.00001 0.00000 0.00001 0.00001 2.06614 R4 2.07153 0.00000 0.00000 -0.00002 -0.00002 2.07152 R5 2.49300 0.00002 0.00000 0.00007 0.00007 2.49307 R6 2.46778 0.00002 0.00000 0.00004 0.00004 2.46782 R7 1.83892 0.00000 0.00000 -0.00001 -0.00001 1.83891 R8 2.79692 0.00004 0.00000 0.00018 0.00018 2.79710 R9 2.78606 -0.00001 0.00000 -0.00010 -0.00010 2.78596 R10 2.05452 0.00001 0.00000 0.00000 0.00000 2.05452 R11 2.06709 0.00000 0.00000 -0.00001 -0.00001 2.06707 R12 2.06337 -0.00001 0.00000 -0.00003 -0.00003 2.06335 R13 2.05529 0.00000 0.00000 0.00002 0.00002 2.05530 R14 2.06719 0.00000 0.00000 0.00001 0.00001 2.06721 R15 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 A1 1.92860 -0.00002 0.00000 -0.00010 -0.00010 1.92850 A2 1.94254 0.00000 0.00000 -0.00009 -0.00009 1.94245 A3 1.92846 0.00002 0.00000 0.00016 0.00016 1.92862 A4 1.88626 0.00001 0.00000 0.00003 0.00003 1.88629 A5 1.88423 0.00000 0.00000 0.00007 0.00007 1.88430 A6 1.89205 -0.00001 0.00000 -0.00007 -0.00007 1.89198 A7 2.09488 0.00001 0.00000 0.00003 0.00003 2.09492 A8 2.16132 0.00004 0.00000 0.00008 0.00008 2.16140 A9 2.02695 -0.00005 0.00000 -0.00012 -0.00012 2.02683 A10 1.95709 -0.00001 0.00000 -0.00007 -0.00007 1.95702 A11 2.12853 -0.00005 0.00000 -0.00013 -0.00013 2.12840 A12 2.14848 0.00002 0.00000 -0.00001 -0.00001 2.14847 A13 2.00608 0.00003 0.00000 0.00015 0.00015 2.00623 A14 1.92831 -0.00001 0.00000 -0.00008 -0.00008 1.92823 A15 1.90383 0.00000 0.00000 -0.00003 -0.00003 1.90380 A16 1.88399 0.00000 0.00000 -0.00001 -0.00001 1.88398 A17 1.91817 0.00000 0.00000 -0.00001 -0.00001 1.91816 A18 1.91844 0.00001 0.00000 0.00009 0.00009 1.91852 A19 1.91067 0.00000 0.00000 0.00005 0.00005 1.91072 A20 1.94570 0.00001 0.00000 0.00006 0.00006 1.94576 A21 1.90650 0.00000 0.00000 0.00006 0.00006 1.90656 A22 1.88751 0.00002 0.00000 0.00014 0.00014 1.88765 A23 1.91739 -0.00002 0.00000 -0.00017 -0.00017 1.91722 A24 1.90095 -0.00001 0.00000 0.00000 0.00000 1.90095 A25 1.90517 -0.00001 0.00000 -0.00009 -0.00009 1.90509 D1 0.16700 0.00001 0.00000 -0.00073 -0.00073 0.16627 D2 -2.98429 0.00000 0.00000 -0.00084 -0.00084 -2.98513 D3 2.26288 0.00000 0.00000 -0.00082 -0.00082 2.26207 D4 -0.88841 -0.00001 0.00000 -0.00093 -0.00093 -0.88933 D5 -1.91721 0.00000 0.00000 -0.00086 -0.00086 -1.91807 D6 1.21468 0.00000 0.00000 -0.00097 -0.00097 1.21372 D7 -0.03610 0.00000 0.00000 0.00018 0.00018 -0.03592 D8 3.11447 0.00000 0.00000 0.00028 0.00028 3.11475 D9 3.12474 0.00000 0.00000 0.00017 0.00017 3.12492 D10 -0.03238 0.00000 0.00000 0.00042 0.00042 -0.03195 D11 -0.02620 0.00000 0.00000 0.00007 0.00007 -0.02613 D12 3.09986 0.00000 0.00000 0.00032 0.00032 3.10018 D13 -0.31544 0.00000 0.00000 0.00009 0.00009 -0.31535 D14 1.79492 0.00000 0.00000 0.00001 0.00001 1.79493 D15 -2.41360 0.00000 0.00000 0.00004 0.00004 -2.41356 D16 2.84050 0.00000 0.00000 -0.00014 -0.00014 2.84036 D17 -1.33233 0.00000 0.00000 -0.00022 -0.00022 -1.33255 D18 0.74234 0.00000 0.00000 -0.00019 -0.00019 0.74215 D19 -0.20856 0.00000 0.00000 -0.00077 -0.00077 -0.20933 D20 1.91370 0.00000 0.00000 -0.00090 -0.00090 1.91280 D21 -2.29788 0.00000 0.00000 -0.00089 -0.00089 -2.29877 D22 2.91850 0.00000 0.00000 -0.00054 -0.00054 2.91797 D23 -1.24242 0.00000 0.00000 -0.00067 -0.00067 -1.24309 D24 0.82918 -0.00001 0.00000 -0.00066 -0.00066 0.82852 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001179 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-3.226737D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5002 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3192 -DE/DX = 0.0 ! ! R6 R(2,5) 1.3059 -DE/DX = 0.0 ! ! R7 R(3,4) 0.9731 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4801 -DE/DX = 0.0 ! ! R9 R(5,10) 1.4743 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0939 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0919 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0876 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0939 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,14) 110.5008 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.2993 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.4925 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.0746 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.9585 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.4065 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.028 -DE/DX = 0.0 ! ! A8 A(1,2,5) 123.8344 -DE/DX = 0.0 ! ! A9 A(3,2,5) 116.1355 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.1331 -DE/DX = 0.0 ! ! A11 A(2,5,6) 121.9557 -DE/DX = 0.0 ! ! A12 A(2,5,10) 123.0989 -DE/DX = 0.0 ! ! A13 A(6,5,10) 114.94 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4842 -DE/DX = 0.0 ! ! A15 A(5,6,8) 109.0814 -DE/DX = 0.0 ! ! A16 A(5,6,9) 107.945 -DE/DX = 0.0 ! ! A17 A(7,6,8) 109.903 -DE/DX = 0.0 ! ! A18 A(7,6,9) 109.9184 -DE/DX = 0.0 ! ! A19 A(8,6,9) 109.4735 -DE/DX = 0.0 ! ! A20 A(5,10,11) 111.4805 -DE/DX = 0.0 ! ! A21 A(5,10,12) 109.2344 -DE/DX = 0.0 ! ! A22 A(5,10,13) 108.1466 -DE/DX = 0.0 ! ! A23 A(11,10,12) 109.8583 -DE/DX = 0.0 ! ! A24 A(11,10,13) 108.9166 -DE/DX = 0.0 ! ! A25 A(12,10,13) 109.1584 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 9.5683 -DE/DX = 0.0 ! ! D2 D(14,1,2,5) -170.9873 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 129.6537 -DE/DX = 0.0 ! ! D4 D(15,1,2,5) -50.9019 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -109.8482 -DE/DX = 0.0 ! ! D6 D(16,1,2,5) 69.5962 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -2.0681 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 178.4459 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 179.0347 -DE/DX = 0.0 ! ! D10 D(1,2,5,10) -1.855 -DE/DX = 0.0 ! ! D11 D(3,2,5,6) -1.5011 -DE/DX = 0.0 ! ! D12 D(3,2,5,10) 177.6092 -DE/DX = 0.0 ! ! D13 D(2,5,6,7) -18.0734 -DE/DX = 0.0 ! ! D14 D(2,5,6,8) 102.8413 -DE/DX = 0.0 ! ! D15 D(2,5,6,9) -138.2891 -DE/DX = 0.0 ! ! D16 D(10,5,6,7) 162.7486 -DE/DX = 0.0 ! ! D17 D(10,5,6,8) -76.3367 -DE/DX = 0.0 ! ! D18 D(10,5,6,9) 42.5329 -DE/DX = 0.0 ! ! D19 D(2,5,10,11) -11.9495 -DE/DX = 0.0 ! ! D20 D(2,5,10,12) 109.6471 -DE/DX = 0.0 ! ! D21 D(2,5,10,13) -131.6589 -DE/DX = 0.0 ! ! D22 D(6,5,10,11) 167.218 -DE/DX = 0.0 ! ! D23 D(6,5,10,12) -71.1854 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 4 minutes 15.3 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 10:09:59 2018.