Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385376/Gau-569501.inp" -scrdir="/scratch/webmo-1704971/385376/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 569502. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 2-Jun-2026 ****************************************** --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- C3H9ON 2-methylaminoethanol --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 H 1 B9 2 A8 3 D7 0 H 3 B10 4 A9 5 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 2 B13 1 A12 6 D11 0 Variables: B1 1.45865 B2 1.51925 B3 1.42766 B4 0.96213 B5 1.45872 B6 1.09129 B7 1.09269 B8 1.10207 B9 1.01498 B10 1.09509 B11 1.09902 B12 1.09371 B13 1.10235 A1 110.50823 A2 107.73239 A3 108.93344 A4 113.30462 A5 109.5559 A6 109.41656 A7 113.88234 A8 109.47245 A9 111.27799 A10 110.46529 A11 108.35907 A12 113.3444 D1 0. D2 175.10539 D3 175.2326 D4 176.34126 D5 -65.79982 D6 54.79667 D7 -62.46547 D8 55.03737 D9 -64.93665 D10 56.11762 D11 -62.22182 The following ModRedundant input section has been read: D 1 2 3 4 S 40 9.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4586 estimate D2E/DX2 ! ! R2 R(1,6) 1.4587 estimate D2E/DX2 ! ! R3 R(1,10) 1.015 estimate D2E/DX2 ! ! R4 R(2,3) 1.5193 estimate D2E/DX2 ! ! R5 R(2,13) 1.0937 estimate D2E/DX2 ! ! R6 R(2,14) 1.1024 estimate D2E/DX2 ! ! R7 R(3,4) 1.4277 estimate D2E/DX2 ! ! R8 R(3,11) 1.0951 estimate D2E/DX2 ! ! R9 R(3,12) 1.099 estimate D2E/DX2 ! ! R10 R(4,5) 0.9621 estimate D2E/DX2 ! ! R11 R(6,7) 1.0913 estimate D2E/DX2 ! ! R12 R(6,8) 1.0927 estimate D2E/DX2 ! ! R13 R(6,9) 1.1021 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.3046 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4725 estimate D2E/DX2 ! ! A3 A(6,1,10) 109.3192 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.5082 estimate D2E/DX2 ! ! A5 A(1,2,13) 108.3591 estimate D2E/DX2 ! ! A6 A(1,2,14) 113.3444 estimate D2E/DX2 ! ! A7 A(3,2,13) 108.795 estimate D2E/DX2 ! ! A8 A(3,2,14) 108.893 estimate D2E/DX2 ! ! A9 A(13,2,14) 106.7887 estimate D2E/DX2 ! ! A10 A(2,3,4) 107.7324 estimate D2E/DX2 ! ! A11 A(2,3,11) 109.5217 estimate D2E/DX2 ! ! A12 A(2,3,12) 109.8238 estimate D2E/DX2 ! ! A13 A(4,3,11) 111.278 estimate D2E/DX2 ! ! A14 A(4,3,12) 110.4653 estimate D2E/DX2 ! ! A15 A(11,3,12) 108.0161 estimate D2E/DX2 ! ! A16 A(3,4,5) 108.9334 estimate D2E/DX2 ! ! A17 A(1,6,7) 109.5559 estimate D2E/DX2 ! ! A18 A(1,6,8) 109.4166 estimate D2E/DX2 ! ! A19 A(1,6,9) 113.8823 estimate D2E/DX2 ! ! A20 A(7,6,8) 107.6993 estimate D2E/DX2 ! ! A21 A(7,6,9) 108.3763 estimate D2E/DX2 ! ! A22 A(8,6,9) 107.7191 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 175.2326 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 56.1176 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -62.2218 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -62.4655 estimate D2E/DX2 ! ! D5 D(10,1,2,13) 178.4195 estimate D2E/DX2 ! ! D6 D(10,1,2,14) 60.0801 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 176.3413 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -65.7998 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 54.7967 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 53.9541 estimate D2E/DX2 ! ! D11 D(10,1,6,8) 171.813 estimate D2E/DX2 ! ! D12 D(10,1,6,9) -67.5905 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0 Scan ! ! D14 D(1,2,3,11) 121.1716 estimate D2E/DX2 ! ! D15 D(1,2,3,12) -120.3629 estimate D2E/DX2 ! ! D16 D(13,2,3,4) 118.8505 estimate D2E/DX2 ! ! D17 D(13,2,3,11) -119.9779 estimate D2E/DX2 ! ! D18 D(13,2,3,12) -1.5124 estimate D2E/DX2 ! ! D19 D(14,2,3,4) -125.1119 estimate D2E/DX2 ! ! D20 D(14,2,3,11) -3.9404 estimate D2E/DX2 ! ! D21 D(14,2,3,12) 114.5251 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 175.1054 estimate D2E/DX2 ! ! D23 D(11,3,4,5) 55.0374 estimate D2E/DX2 ! ! D24 D(12,3,4,5) -64.9367 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 41 Number of steps in this run= 69 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.458645 3 6 0 1.422966 0.000000 1.990903 4 8 0 2.306640 0.000000 0.869591 5 1 0 3.212052 0.077650 1.185648 6 6 0 -1.335073 -0.111344 -0.577097 7 1 0 -1.270250 -0.040088 -1.664129 8 1 0 -1.755958 -1.089691 -0.332823 9 1 0 -2.040899 0.656058 -0.220088 10 1 0 0.442369 0.848535 -0.338347 11 1 0 1.578548 0.883120 2.619487 12 1 0 1.588962 -0.892083 2.610963 13 1 0 -0.505071 -0.906876 1.803131 14 1 0 -0.544486 0.853174 1.895460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458645 0.000000 3 C 2.447147 1.519253 0.000000 4 O 2.465112 2.380667 1.427664 0.000000 5 H 3.424773 3.224567 1.963491 0.962129 0.000000 6 C 1.458718 2.437020 3.770120 3.920124 4.880505 7 H 2.093912 3.371477 4.540295 4.383547 5.312826 8 H 2.093224 2.734991 4.085669 4.374692 5.324431 9 H 2.155021 2.722834 4.161400 4.529780 5.468468 10 H 1.014978 2.035898 2.665893 2.377947 3.253915 11 H 3.183304 2.149248 1.095091 2.090970 2.317976 12 H 3.183982 2.156026 1.099018 2.084047 2.367769 13 H 2.080577 1.093705 2.138927 3.098329 3.894558 14 H 2.148753 1.102351 2.146598 3.147894 3.900878 6 7 8 9 10 6 C 0.000000 7 H 1.091291 0.000000 8 H 1.092692 1.763506 0.000000 9 H 1.102067 1.778699 1.772438 0.000000 10 H 2.034126 2.341029 2.930767 2.493522 0.000000 11 H 4.438051 5.226598 4.871042 4.605989 3.168734 12 H 4.395823 5.213195 4.460204 4.856694 3.611489 13 H 2.643342 3.654957 2.482023 2.982439 2.926609 14 H 2.769271 3.741032 3.194938 2.598778 2.442089 11 12 13 14 11 H 0.000000 12 H 1.775254 0.000000 13 H 2.865657 2.244502 0.000000 14 H 2.243298 2.847713 1.762911 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9667473 2.8459404 2.4215999 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.1491660394 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.07D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.765489694 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12185 -14.28810 -10.21588 -10.18886 -10.17860 Alpha occ. eigenvalues -- -1.02366 -0.89550 -0.74340 -0.65534 -0.59994 Alpha occ. eigenvalues -- -0.52200 -0.49339 -0.46005 -0.42744 -0.42229 Alpha occ. eigenvalues -- -0.37918 -0.37416 -0.36187 -0.33418 -0.27810 Alpha occ. eigenvalues -- -0.21673 Alpha virt. eigenvalues -- -0.00383 0.01428 0.02056 0.03126 0.04601 Alpha virt. eigenvalues -- 0.05132 0.06392 0.07438 0.08633 0.09071 Alpha virt. eigenvalues -- 0.11772 0.12187 0.13570 0.16121 0.16297 Alpha virt. eigenvalues -- 0.17111 0.17731 0.18744 0.20039 0.21196 Alpha virt. eigenvalues -- 0.21907 0.23006 0.23449 0.23869 0.24763 Alpha virt. eigenvalues -- 0.25599 0.25999 0.28041 0.29124 0.29957 Alpha virt. eigenvalues -- 0.32317 0.35858 0.40672 0.41703 0.42685 Alpha virt. eigenvalues -- 0.44467 0.47098 0.48661 0.50262 0.53253 Alpha virt. eigenvalues -- 0.54457 0.55662 0.57646 0.59868 0.60189 Alpha virt. eigenvalues -- 0.62374 0.63227 0.64831 0.66112 0.66768 Alpha virt. eigenvalues -- 0.68604 0.71872 0.73091 0.74652 0.78975 Alpha virt. eigenvalues -- 0.80605 0.81971 0.91717 0.94770 0.95540 Alpha virt. eigenvalues -- 0.97548 0.99082 1.03829 1.04744 1.07981 Alpha virt. eigenvalues -- 1.09395 1.12381 1.16231 1.20256 1.22385 Alpha virt. eigenvalues -- 1.23559 1.26733 1.27369 1.28054 1.33752 Alpha virt. eigenvalues -- 1.37048 1.39503 1.41576 1.44954 1.47667 Alpha virt. eigenvalues -- 1.54044 1.55428 1.56280 1.67623 1.68125 Alpha virt. eigenvalues -- 1.71199 1.79838 1.81126 1.81486 1.85896 Alpha virt. eigenvalues -- 1.87371 1.89068 1.91759 1.96428 1.97519 Alpha virt. eigenvalues -- 2.01867 2.07182 2.11533 2.14404 2.17132 Alpha virt. eigenvalues -- 2.20265 2.22284 2.23759 2.27297 2.31356 Alpha virt. eigenvalues -- 2.33860 2.34199 2.38309 2.41174 2.42855 Alpha virt. eigenvalues -- 2.48801 2.54856 2.62362 2.65586 2.65993 Alpha virt. eigenvalues -- 2.68950 2.69429 2.73814 2.78078 2.85057 Alpha virt. eigenvalues -- 2.91089 2.94793 2.98433 3.06764 3.15816 Alpha virt. eigenvalues -- 3.20377 3.25512 3.33123 3.34965 3.37014 Alpha virt. eigenvalues -- 3.38344 3.43752 3.48707 3.49875 3.52363 Alpha virt. eigenvalues -- 3.57963 3.63832 3.68726 3.72699 3.76088 Alpha virt. eigenvalues -- 3.81850 3.88602 4.12545 4.18684 4.23794 Alpha virt. eigenvalues -- 4.25283 4.38364 4.51610 4.91801 4.99075 Alpha virt. eigenvalues -- 5.03280 5.12445 5.19714 5.22626 5.29356 Alpha virt. eigenvalues -- 5.40403 5.50992 5.86431 6.89436 7.01135 Alpha virt. eigenvalues -- 7.03435 7.17017 7.34228 23.92702 23.93176 Alpha virt. eigenvalues -- 24.07002 35.61026 49.96547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.702382 0.283253 -0.035941 0.035050 -0.016845 0.285302 2 C 0.283253 5.085983 0.207876 -0.109372 0.032625 -0.128512 3 C -0.035941 0.207876 4.937261 0.209367 0.012703 -0.000200 4 O 0.035050 -0.109372 0.209367 8.206961 0.148627 0.010118 5 H -0.016845 0.032625 0.012703 0.148627 0.583348 -0.000729 6 C 0.285302 -0.128512 -0.000200 0.010118 -0.000729 4.822078 7 H -0.047783 0.009402 0.001206 -0.000258 -0.000068 0.413783 8 H -0.042135 -0.021675 0.004601 -0.000270 -0.000048 0.427917 9 H -0.084196 0.021473 -0.009288 0.000550 0.000009 0.404070 10 H 0.394596 -0.047693 -0.010398 -0.016270 -0.002045 -0.025073 11 H 0.003210 -0.058032 0.433088 -0.044609 -0.014653 0.002419 12 H 0.008874 -0.078531 0.458817 -0.041309 -0.005569 -0.001579 13 H -0.037982 0.418824 -0.041606 0.002954 -0.000605 0.003026 14 H -0.115562 0.482662 -0.087448 0.008068 0.000467 0.001217 7 8 9 10 11 12 1 N -0.047783 -0.042135 -0.084196 0.394596 0.003210 0.008874 2 C 0.009402 -0.021675 0.021473 -0.047693 -0.058032 -0.078531 3 C 0.001206 0.004601 -0.009288 -0.010398 0.433088 0.458817 4 O -0.000258 -0.000270 0.000550 -0.016270 -0.044609 -0.041309 5 H -0.000068 -0.000048 0.000009 -0.002045 -0.014653 -0.005569 6 C 0.413783 0.427917 0.404070 -0.025073 0.002419 -0.001579 7 H 0.580489 -0.022478 -0.038644 -0.007676 0.000054 0.000022 8 H -0.022478 0.584801 -0.053469 0.006720 0.000038 -0.000079 9 H -0.038644 -0.053469 0.651840 0.001454 -0.000030 0.000015 10 H -0.007676 0.006720 0.001454 0.495803 0.002799 -0.001490 11 H 0.000054 0.000038 -0.000030 0.002799 0.656320 -0.065695 12 H 0.000022 -0.000079 0.000015 -0.001490 -0.065695 0.644003 13 H 0.000242 0.007549 -0.003647 0.008292 0.009188 -0.018895 14 H -0.000733 -0.003764 0.019362 -0.001980 -0.018560 0.008075 13 14 1 N -0.037982 -0.115562 2 C 0.418824 0.482662 3 C -0.041606 -0.087448 4 O 0.002954 0.008068 5 H -0.000605 0.000467 6 C 0.003026 0.001217 7 H 0.000242 -0.000733 8 H 0.007549 -0.003764 9 H -0.003647 0.019362 10 H 0.008292 -0.001980 11 H 0.009188 -0.018560 12 H -0.018895 0.008075 13 H 0.623436 -0.060699 14 H -0.060699 0.693621 Mulliken charges: 1 1 N -0.332224 2 C -0.098281 3 C -0.080037 4 O -0.409605 5 H 0.262784 6 C -0.213837 7 H 0.112442 8 H 0.112291 9 H 0.090503 10 H 0.202961 11 H 0.094465 12 H 0.093341 13 H 0.089922 14 H 0.075274 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.129263 2 C 0.066915 3 C 0.107769 4 O -0.146821 6 C 0.101399 Electronic spatial extent (au): = 658.3194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2235 Y= 0.9362 Z= 1.6070 Tot= 1.8733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7750 YY= -32.8078 ZZ= -29.1175 XY= 1.6143 XZ= 4.1925 YZ= -0.8473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4585 YY= -2.5744 ZZ= 1.1159 XY= 1.6143 XZ= 4.1925 YZ= -0.8473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.3750 YYY= 1.3882 ZZZ= -71.0874 XYY= -13.7393 XXY= 1.3468 XXZ= -13.0704 XZZ= -5.4691 YZZ= 0.0461 YYZ= -23.9549 XYZ= 0.1116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.7704 YYYY= -59.2894 ZZZZ= -365.2034 XXXY= 1.6157 XXXZ= -72.1862 YYYX= -2.6846 YYYZ= -3.0261 ZZZX= -104.2194 ZZZY= -3.4668 XXYY= -84.6047 XXZZ= -116.4939 YYZZ= -69.5004 XXYZ= 0.7934 YYXZ= -38.8812 ZZXY= -0.4718 N-N= 1.931491660394D+02 E-N=-9.697854877897D+02 KE= 2.487987388183D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.012665500 0.001688778 -0.001635524 2 6 -0.008373077 -0.001537662 -0.006334769 3 6 0.010386225 -0.002914454 0.002832155 4 8 0.008799306 0.002188149 0.005022013 5 1 0.000552793 0.000362255 0.001765796 6 6 0.000818262 0.000739515 0.002766207 7 1 0.000303934 0.000109152 -0.000005474 8 1 -0.000494734 -0.000340661 0.000054465 9 1 -0.001449061 0.000334343 -0.000289048 10 1 0.002401258 -0.003346671 0.000193755 11 1 0.003196410 0.000210652 -0.000105890 12 1 0.001624446 0.002089837 -0.000749403 13 1 -0.002409077 0.000627816 -0.002429219 14 1 -0.002691184 -0.000211049 -0.001085063 ------------------------------------------------------------------- Cartesian Forces: Max 0.012665500 RMS 0.003719201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026073451 RMS 0.006004607 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 1 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00915 0.00916 0.01326 0.01929 0.02806 Eigenvalues --- 0.04894 0.05678 0.06034 0.07044 0.07594 Eigenvalues --- 0.09087 0.11022 0.11222 0.12178 0.13486 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21898 Eigenvalues --- 0.21979 0.23372 0.30439 0.33423 0.33455 Eigenvalues --- 0.33791 0.34231 0.34388 0.34503 0.34664 Eigenvalues --- 0.37125 0.37134 0.41327 0.45149 0.55018 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.85183205D-03 EMin= 9.15056490D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12971450 RMS(Int)= 0.00532534 Iteration 2 RMS(Cart)= 0.00760597 RMS(Int)= 0.00069690 Iteration 3 RMS(Cart)= 0.00003134 RMS(Int)= 0.00069674 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00069674 Iteration 1 RMS(Cart)= 0.00005036 RMS(Int)= 0.00005104 Iteration 2 RMS(Cart)= 0.00003182 RMS(Int)= 0.00005667 Iteration 3 RMS(Cart)= 0.00002010 RMS(Int)= 0.00006495 Iteration 4 RMS(Cart)= 0.00001270 RMS(Int)= 0.00007145 Iteration 5 RMS(Cart)= 0.00000802 RMS(Int)= 0.00007593 Iteration 6 RMS(Cart)= 0.00000507 RMS(Int)= 0.00007887 Iteration 7 RMS(Cart)= 0.00000320 RMS(Int)= 0.00008078 Iteration 8 RMS(Cart)= 0.00000202 RMS(Int)= 0.00008200 Iteration 9 RMS(Cart)= 0.00000128 RMS(Int)= 0.00008278 Iteration 10 RMS(Cart)= 0.00000081 RMS(Int)= 0.00008327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75644 -0.00108 0.00000 -0.00285 -0.00285 2.75359 R2 2.75658 -0.00031 0.00000 -0.00082 -0.00082 2.75576 R3 1.91803 -0.00182 0.00000 -0.00394 -0.00394 1.91409 R4 2.87097 0.02607 0.00000 0.08297 0.08297 2.95395 R5 2.06680 -0.00017 0.00000 -0.00049 -0.00049 2.06631 R6 2.08314 0.00074 0.00000 0.00214 0.00214 2.08528 R7 2.69789 0.00046 0.00000 0.00108 0.00108 2.69897 R8 2.06942 0.00056 0.00000 0.00160 0.00160 2.07102 R9 2.07684 -0.00187 0.00000 -0.00539 -0.00539 2.07145 R10 1.81816 0.00113 0.00000 0.00202 0.00202 1.82018 R11 2.06224 0.00003 0.00000 0.00009 0.00009 2.06233 R12 2.06489 0.00051 0.00000 0.00143 0.00143 2.06632 R13 2.08260 0.00107 0.00000 0.00310 0.00310 2.08570 A1 1.97754 -0.00422 0.00000 -0.01479 -0.01476 1.96277 A2 1.91065 0.00147 0.00000 0.01141 0.01145 1.92211 A3 1.90798 0.00189 0.00000 0.01486 0.01489 1.92287 A4 1.92873 0.02081 0.00000 0.09984 0.09939 2.02812 A5 1.89122 -0.00874 0.00000 -0.03772 -0.04051 1.85071 A6 1.97823 -0.00692 0.00000 -0.04119 -0.04170 1.93653 A7 1.89883 -0.00175 0.00000 0.01700 0.01699 1.91582 A8 1.90054 -0.00592 0.00000 -0.01884 -0.01791 1.88263 A9 1.86381 0.00191 0.00000 -0.02140 -0.02264 1.84117 A10 1.88028 0.02213 0.00000 0.10340 0.10282 1.98310 A11 1.91152 -0.00293 0.00000 -0.00229 -0.00200 1.90951 A12 1.91679 -0.00342 0.00000 -0.00452 -0.00463 1.91215 A13 1.94217 -0.00980 0.00000 -0.04527 -0.04663 1.89553 A14 1.92798 -0.00704 0.00000 -0.02990 -0.03119 1.89680 A15 1.88524 0.00089 0.00000 -0.02148 -0.02238 1.86286 A16 1.90125 -0.00271 0.00000 -0.01597 -0.01597 1.88528 A17 1.91211 -0.00086 0.00000 -0.00572 -0.00571 1.90640 A18 1.90968 0.00024 0.00000 0.00157 0.00156 1.91124 A19 1.98762 0.00164 0.00000 0.01020 0.01019 1.99782 A20 1.87971 0.00005 0.00000 -0.00089 -0.00089 1.87881 A21 1.89152 -0.00041 0.00000 -0.00262 -0.00261 1.88892 A22 1.88005 -0.00073 0.00000 -0.00303 -0.00306 1.87700 D1 3.05839 0.00163 0.00000 0.07297 0.07275 3.13114 D2 0.97944 -0.00312 0.00000 0.01664 0.01794 0.99738 D3 -1.08598 0.00456 0.00000 0.09372 0.09264 -0.99333 D4 -1.09023 0.00224 0.00000 0.09029 0.09006 -1.00017 D5 3.11401 -0.00252 0.00000 0.03395 0.03525 -3.13393 D6 1.04860 0.00517 0.00000 0.11103 0.10995 1.15854 D7 3.07774 0.00030 0.00000 0.00965 0.00964 3.08738 D8 -1.14842 -0.00001 0.00000 0.00615 0.00613 -1.14229 D9 0.95638 0.00033 0.00000 0.01024 0.01024 0.96662 D10 0.94168 -0.00008 0.00000 -0.00575 -0.00575 0.93593 D11 2.99870 -0.00038 0.00000 -0.00926 -0.00926 2.98944 D12 -1.17968 -0.00004 0.00000 -0.00517 -0.00515 -1.18483 D13 0.00000 0.00175 0.00000 0.00000 -0.00001 -0.00001 D14 2.11484 0.00159 0.00000 0.00658 0.00667 2.12152 D15 -2.10073 -0.00113 0.00000 -0.02371 -0.02436 -2.12509 D16 2.07433 0.00237 0.00000 0.02373 0.02477 2.09910 D17 -2.09401 0.00221 0.00000 0.03031 0.03145 -2.06256 D18 -0.02640 -0.00051 0.00000 0.00002 0.00042 -0.02598 D19 -2.18362 0.00046 0.00000 -0.00271 -0.00277 -2.18638 D20 -0.06877 0.00030 0.00000 0.00387 0.00391 -0.06486 D21 1.99884 -0.00242 0.00000 -0.02642 -0.02712 1.97172 D22 3.05617 -0.00037 0.00000 -0.00729 -0.00780 3.04837 D23 0.96058 -0.00500 0.00000 -0.04322 -0.04151 0.91907 D24 -1.13336 0.00497 0.00000 0.03334 0.03214 -1.10122 Item Value Threshold Converged? Maximum Force 0.026073 0.000450 NO RMS Force 0.006044 0.000300 NO Maximum Displacement 0.503365 0.001800 NO RMS Displacement 0.130934 0.001200 NO Predicted change in Energy=-5.292850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.050089 -0.038449 -0.086306 2 6 0 0.033424 -0.038762 1.368438 3 6 0 1.472671 -0.000282 1.977174 4 8 0 2.508961 0.029964 0.994806 5 1 0 3.349869 0.137565 1.452017 6 6 0 -1.426514 -0.089526 -0.565307 7 1 0 -1.430229 -0.031180 -1.655076 8 1 0 -1.876116 -1.045445 -0.282976 9 1 0 -2.076583 0.712227 -0.174450 10 1 0 0.420606 0.775821 -0.462293 11 1 0 1.573206 0.882503 2.618783 12 1 0 1.623065 -0.875897 2.619250 13 1 0 -0.484556 -0.942647 1.700571 14 1 0 -0.537914 0.802564 1.796713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457139 0.000000 3 C 2.564801 1.563161 0.000000 4 O 2.778888 2.504517 1.428236 0.000000 5 H 3.735925 3.322181 1.954140 0.963196 0.000000 6 C 1.458285 2.423503 3.857130 4.235114 5.189894 7 H 2.089469 3.359163 4.649842 4.747929 5.703669 8 H 2.094539 2.717889 4.173131 4.692348 5.632107 9 H 2.162859 2.719672 4.211218 4.781198 5.694033 10 H 1.012895 2.040841 2.767703 2.653425 3.557041 11 H 3.286449 2.187012 1.095937 2.059068 2.252289 12 H 3.289498 2.189129 1.096167 2.060149 2.317626 13 H 2.049211 1.093446 2.189817 3.225712 3.991423 14 H 2.119206 1.103483 2.172459 3.243980 3.959280 6 7 8 9 10 6 C 0.000000 7 H 1.091337 0.000000 8 H 1.093450 1.763578 0.000000 9 H 1.103707 1.778394 1.772393 0.000000 10 H 2.042374 2.345117 2.936681 2.514528 0.000000 11 H 4.481249 5.302953 4.902552 4.599142 3.291337 12 H 4.478808 5.320340 4.549278 4.900438 3.697295 13 H 2.597942 3.603532 2.425173 2.964601 2.906963 14 H 2.676672 3.661449 3.087237 2.502228 2.454095 11 12 13 14 11 H 0.000000 12 H 1.759107 0.000000 13 H 2.899771 2.300108 0.000000 14 H 2.266940 2.857207 1.748672 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9620864 2.5178443 2.2059389 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.1997174426 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.30D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.053093 -0.001670 -0.007503 Rot= 0.999990 -0.002960 0.001695 -0.003011 Ang= -0.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.767121904 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003243100 -0.000289440 0.000904782 2 6 0.000913550 0.001886758 -0.000620925 3 6 0.000817420 -0.001564689 0.002770100 4 8 -0.005004637 0.000736902 -0.005927811 5 1 -0.001384100 0.000045777 -0.000286707 6 6 0.001683881 0.000153948 -0.000030174 7 1 -0.000112843 0.000001352 0.000046992 8 1 0.000091791 -0.000007849 0.000094468 9 1 0.000510096 0.000176177 0.000515870 10 1 0.001875103 -0.000451205 -0.000550078 11 1 -0.002930264 0.000496807 -0.000202605 12 1 -0.002743707 -0.000660952 -0.000224717 13 1 0.002505282 -0.000963262 0.001902291 14 1 0.000535329 0.000439677 0.001608516 ------------------------------------------------------------------- Cartesian Forces: Max 0.005927811 RMS 0.001745540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014262249 RMS 0.003436081 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 1 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.63D-03 DEPred=-5.29D-03 R= 3.08D-01 Trust test= 3.08D-01 RLast= 2.80D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.00915 0.01326 0.01696 0.02777 Eigenvalues --- 0.04285 0.05545 0.05990 0.06979 0.07608 Eigenvalues --- 0.10213 0.11185 0.12117 0.12816 0.13950 Eigenvalues --- 0.15950 0.16000 0.16000 0.16014 0.21969 Eigenvalues --- 0.23160 0.27020 0.33395 0.33452 0.33780 Eigenvalues --- 0.34230 0.34386 0.34502 0.34664 0.36344 Eigenvalues --- 0.37130 0.38953 0.41339 0.45177 0.55071 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.39408208D-04 EMin= 9.00029615D-03 Quartic linear search produced a step of -0.41466. Iteration 1 RMS(Cart)= 0.05237008 RMS(Int)= 0.00087833 Iteration 2 RMS(Cart)= 0.00130134 RMS(Int)= 0.00012837 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00012837 Iteration 1 RMS(Cart)= 0.00001666 RMS(Int)= 0.00001627 Iteration 2 RMS(Cart)= 0.00001058 RMS(Int)= 0.00001805 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00002070 Iteration 4 RMS(Cart)= 0.00000427 RMS(Int)= 0.00002279 Iteration 5 RMS(Cart)= 0.00000272 RMS(Int)= 0.00002424 Iteration 6 RMS(Cart)= 0.00000173 RMS(Int)= 0.00002520 Iteration 7 RMS(Cart)= 0.00000110 RMS(Int)= 0.00002583 Iteration 8 RMS(Cart)= 0.00000070 RMS(Int)= 0.00002623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75359 -0.00140 0.00118 -0.00333 -0.00215 2.75145 R2 2.75576 -0.00227 0.00034 -0.00390 -0.00356 2.75220 R3 1.91409 0.00071 0.00163 -0.00065 0.00098 1.91507 R4 2.95395 -0.01189 -0.03441 0.00935 -0.02505 2.92889 R5 2.06631 0.00019 0.00020 0.00013 0.00033 2.06664 R6 2.08528 0.00068 -0.00089 0.00203 0.00115 2.08643 R7 2.69897 -0.00034 -0.00045 -0.00006 -0.00051 2.69847 R8 2.07102 0.00001 -0.00066 0.00065 -0.00001 2.07101 R9 2.07145 0.00002 0.00223 -0.00208 0.00016 2.07161 R10 1.82018 -0.00134 -0.00084 -0.00061 -0.00144 1.81873 R11 2.06233 -0.00005 -0.00004 -0.00004 -0.00008 2.06225 R12 2.06632 -0.00001 -0.00059 0.00055 -0.00004 2.06628 R13 2.08570 0.00001 -0.00128 0.00123 -0.00005 2.08565 A1 1.96277 -0.00086 0.00612 -0.00799 -0.00188 1.96090 A2 1.92211 0.00033 -0.00475 0.00434 -0.00042 1.92168 A3 1.92287 0.00048 -0.00618 0.00623 0.00004 1.92291 A4 2.02812 -0.01173 -0.04121 0.00102 -0.04013 1.98799 A5 1.85071 0.00506 0.01680 0.00288 0.02035 1.87106 A6 1.93653 0.00527 0.01729 0.00148 0.01867 1.95521 A7 1.91582 0.00100 -0.00705 -0.00188 -0.00885 1.90697 A8 1.88263 0.00213 0.00743 -0.00893 -0.00176 1.88088 A9 1.84117 -0.00082 0.00939 0.00630 0.01589 1.85707 A10 1.98310 -0.01426 -0.04263 -0.00362 -0.04622 1.93688 A11 1.90951 0.00072 0.00083 -0.00641 -0.00567 1.90385 A12 1.91215 0.00123 0.00192 -0.00609 -0.00408 1.90807 A13 1.89553 0.00624 0.01934 0.00236 0.02180 1.91733 A14 1.89680 0.00681 0.01293 0.00698 0.02004 1.91684 A15 1.86286 0.00017 0.00928 0.00765 0.01705 1.87992 A16 1.88528 -0.00075 0.00662 -0.00839 -0.00177 1.88351 A17 1.90640 0.00046 0.00237 0.00024 0.00260 1.90900 A18 1.91124 -0.00003 -0.00065 0.00033 -0.00032 1.91092 A19 1.99782 -0.00113 -0.00423 -0.00102 -0.00525 1.99257 A20 1.87881 0.00004 0.00037 0.00084 0.00121 1.88003 A21 1.88892 0.00036 0.00108 0.00056 0.00163 1.89055 A22 1.87700 0.00036 0.00127 -0.00084 0.00043 1.87742 D1 3.13114 0.00046 -0.03017 -0.00702 -0.03713 3.09401 D2 0.99738 0.00294 -0.00744 -0.00745 -0.01512 0.98226 D3 -0.99333 -0.00142 -0.03842 -0.01715 -0.05540 -1.04873 D4 -1.00017 0.00072 -0.03734 -0.00143 -0.03871 -1.03888 D5 -3.13393 0.00320 -0.01462 -0.00187 -0.01671 3.13255 D6 1.15854 -0.00116 -0.04559 -0.01157 -0.05699 1.10155 D7 3.08738 -0.00004 -0.00400 -0.00154 -0.00553 3.08184 D8 -1.14229 0.00026 -0.00254 -0.00019 -0.00273 -1.14502 D9 0.96662 -0.00007 -0.00425 -0.00174 -0.00598 0.96064 D10 0.93593 -0.00022 0.00238 -0.00607 -0.00368 0.93224 D11 2.98944 0.00008 0.00384 -0.00472 -0.00088 2.98856 D12 -1.18483 -0.00025 0.00214 -0.00626 -0.00413 -1.18896 D13 -0.00001 0.00093 0.00000 0.00000 0.00001 0.00000 D14 2.12152 -0.00025 -0.00277 -0.00410 -0.00678 2.11474 D15 -2.12509 0.00107 0.01010 -0.00205 0.00818 -2.11690 D16 2.09910 0.00013 -0.01027 0.00304 -0.00750 2.09161 D17 -2.06256 -0.00105 -0.01304 -0.00106 -0.01428 -2.07684 D18 -0.02598 0.00026 -0.00017 0.00100 0.00068 -0.02530 D19 -2.18638 0.00082 0.00115 0.00468 0.00573 -2.18065 D20 -0.06486 -0.00035 -0.00162 0.00057 -0.00105 -0.06591 D21 1.97172 0.00096 0.01124 0.00263 0.01391 1.98563 D22 3.04837 -0.00045 0.00323 -0.00355 -0.00014 3.04822 D23 0.91907 0.00366 0.01721 0.00537 0.02237 0.94144 D24 -1.10122 -0.00354 -0.01333 -0.00871 -0.02200 -1.12321 Item Value Threshold Converged? Maximum Force 0.014263 0.000450 NO RMS Force 0.003460 0.000300 NO Maximum Displacement 0.195770 0.001800 NO RMS Displacement 0.052821 0.001200 NO Predicted change in Energy=-7.664470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.027282 -0.017978 -0.055111 2 6 0 0.017919 -0.021612 1.400186 3 6 0 1.453547 -0.002214 1.983963 4 8 0 2.429118 0.015224 0.941346 5 1 0 3.295818 0.112163 1.348420 6 6 0 -1.388198 -0.100559 -0.567159 7 1 0 -1.370031 -0.033004 -1.656209 8 1 0 -1.819924 -1.069248 -0.301005 9 1 0 -2.064069 0.682465 -0.182224 10 1 0 0.432220 0.810122 -0.415826 11 1 0 1.570543 0.883962 2.618051 12 1 0 1.600249 -0.886045 2.615694 13 1 0 -0.496517 -0.925804 1.737526 14 1 0 -0.533593 0.830985 1.833692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456003 0.000000 3 C 2.520105 1.549904 0.000000 4 O 2.651024 2.454745 1.427968 0.000000 5 H 3.609686 3.281036 1.952167 0.962432 0.000000 6 C 1.456401 2.419471 3.820132 4.106201 5.065046 7 H 2.089668 3.356796 4.606994 4.602515 5.551487 8 H 2.092653 2.714638 4.132222 4.557837 5.503376 9 H 2.157610 2.708213 4.187455 4.679353 5.603258 10 H 1.013414 2.039933 2.731664 2.541924 3.435099 11 H 3.242273 2.171152 1.095930 2.074415 2.276886 12 H 3.245859 2.174506 1.096249 2.074308 2.340376 13 H 2.063462 1.093621 2.171750 3.174709 3.951023 14 H 2.131822 1.104090 2.159983 3.199907 3.926395 6 7 8 9 10 6 C 0.000000 7 H 1.091294 0.000000 8 H 1.093428 1.764308 0.000000 9 H 1.103678 1.779387 1.772630 0.000000 10 H 2.041118 2.344679 2.935535 2.510443 0.000000 11 H 4.457464 5.268500 4.881719 4.592662 3.241241 12 H 4.436029 5.272513 4.498698 4.869887 3.664886 13 H 2.605320 3.616290 2.434664 2.954520 2.917690 14 H 2.713339 3.691275 3.134081 2.535415 2.448175 11 12 13 14 11 H 0.000000 12 H 1.770258 0.000000 13 H 2.885015 2.273585 0.000000 14 H 2.246199 2.848333 1.759810 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5257033 2.6469835 2.2927963 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.7783160199 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.28D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.020242 0.001141 0.001196 Rot= 0.999998 0.001177 -0.000748 0.001426 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.768177279 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001945032 -0.000729772 0.001317235 2 6 0.001031861 0.001822049 -0.000970490 3 6 0.000485621 -0.001389811 0.000061180 4 8 -0.001049481 0.001159357 -0.000110625 5 1 0.000082952 0.000192566 -0.000096669 6 6 0.000524268 0.000818492 -0.000020482 7 1 -0.000189025 0.000010133 -0.000050147 8 1 -0.000031467 0.000002814 -0.000028450 9 1 -0.000145777 0.000053207 -0.000015891 10 1 0.001986215 -0.001292396 -0.000148106 11 1 0.000284939 -0.000257453 0.000091663 12 1 0.000133959 0.000343498 0.000027309 13 1 0.000260758 0.000081158 -0.000118695 14 1 -0.001429792 -0.000813841 0.000062166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986215 RMS 0.000783736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001939124 RMS 0.000645304 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 1 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.06D-03 DEPred=-7.66D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0414D-01 Trust test= 1.38D+00 RLast= 1.35D-01 DXMaxT set to 4.04D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00899 0.00915 0.01325 0.01802 0.02785 Eigenvalues --- 0.04569 0.05560 0.05968 0.07013 0.07598 Eigenvalues --- 0.09928 0.11158 0.12141 0.12560 0.13737 Eigenvalues --- 0.15974 0.15996 0.16000 0.16055 0.21959 Eigenvalues --- 0.23144 0.24153 0.33342 0.33446 0.33758 Eigenvalues --- 0.34100 0.34272 0.34500 0.34594 0.34683 Eigenvalues --- 0.36940 0.37523 0.41340 0.45173 0.55092 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.42681330D-04 EMin= 8.98794582D-03 Quartic linear search produced a step of -0.02887. Iteration 1 RMS(Cart)= 0.05972715 RMS(Int)= 0.00155654 Iteration 2 RMS(Cart)= 0.00222985 RMS(Int)= 0.00001165 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00001161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001161 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75145 -0.00106 0.00006 -0.00299 -0.00293 2.74852 R2 2.75220 -0.00016 0.00010 -0.00070 -0.00060 2.75160 R3 1.91507 -0.00010 -0.00003 -0.00027 -0.00030 1.91478 R4 2.92889 -0.00007 0.00072 0.00054 0.00126 2.93015 R5 2.06664 -0.00023 -0.00001 -0.00062 -0.00063 2.06601 R6 2.08643 0.00011 -0.00003 0.00047 0.00044 2.08686 R7 2.69847 -0.00049 0.00001 -0.00115 -0.00113 2.69733 R8 2.07101 -0.00012 0.00000 -0.00030 -0.00030 2.07071 R9 2.07161 -0.00024 -0.00000 -0.00085 -0.00085 2.07076 R10 1.81873 0.00005 0.00004 0.00005 0.00009 1.81882 R11 2.06225 0.00005 0.00000 0.00013 0.00013 2.06238 R12 2.06628 0.00000 0.00000 0.00005 0.00005 2.06633 R13 2.08565 0.00012 0.00000 0.00044 0.00044 2.08609 A1 1.96090 0.00027 0.00005 0.00240 0.00243 1.96333 A2 1.92168 -0.00004 0.00001 0.00421 0.00418 1.92587 A3 1.92291 0.00021 -0.00000 0.00657 0.00653 1.92944 A4 1.98799 -0.00185 0.00116 -0.00729 -0.00612 1.98186 A5 1.87106 -0.00010 -0.00059 0.00160 0.00104 1.87210 A6 1.95521 0.00087 -0.00054 -0.00015 -0.00067 1.95453 A7 1.90697 0.00101 0.00026 0.00782 0.00807 1.91504 A8 1.88088 0.00078 0.00005 0.00270 0.00274 1.88361 A9 1.85707 -0.00063 -0.00046 -0.00431 -0.00477 1.85229 A10 1.93688 -0.00194 0.00133 -0.00882 -0.00748 1.92940 A11 1.90385 0.00060 0.00016 0.00308 0.00323 1.90708 A12 1.90807 0.00081 0.00012 0.00359 0.00370 1.91178 A13 1.91733 -0.00002 -0.00063 0.00053 -0.00009 1.91724 A14 1.91684 0.00101 -0.00058 0.00250 0.00195 1.91878 A15 1.87992 -0.00042 -0.00049 -0.00061 -0.00110 1.87881 A16 1.88351 0.00022 0.00005 0.00061 0.00066 1.88417 A17 1.90900 0.00024 -0.00008 0.00154 0.00146 1.91047 A18 1.91092 -0.00001 0.00001 -0.00008 -0.00007 1.91085 A19 1.99257 0.00008 0.00015 0.00042 0.00057 1.99314 A20 1.88003 -0.00011 -0.00004 -0.00054 -0.00058 1.87945 A21 1.89055 -0.00016 -0.00005 -0.00082 -0.00086 1.88969 A22 1.87742 -0.00007 -0.00001 -0.00062 -0.00063 1.87679 D1 3.09401 0.00075 0.00107 0.10167 0.10274 -3.08643 D2 0.98226 0.00071 0.00044 0.09527 0.09569 1.07795 D3 -1.04873 0.00107 0.00160 0.09959 0.10120 -0.94754 D4 -1.03888 0.00119 0.00112 0.11493 0.11605 -0.92283 D5 3.13255 0.00115 0.00048 0.10852 0.10900 -3.04164 D6 1.10155 0.00150 0.00165 0.11285 0.11451 1.21606 D7 3.08184 0.00014 0.00016 0.00482 0.00499 3.08683 D8 -1.14502 0.00015 0.00008 0.00502 0.00511 -1.13992 D9 0.96064 0.00012 0.00017 0.00445 0.00463 0.96527 D10 0.93224 -0.00015 0.00011 -0.00712 -0.00703 0.92522 D11 2.98856 -0.00014 0.00003 -0.00693 -0.00691 2.98165 D12 -1.18896 -0.00017 0.00012 -0.00750 -0.00739 -1.19635 D13 0.00000 0.00120 -0.00000 0.00000 0.00000 0.00000 D14 2.11474 0.00034 0.00020 -0.00293 -0.00274 2.11200 D15 -2.11690 0.00064 -0.00024 0.00017 -0.00006 -2.11696 D16 2.09161 0.00057 0.00022 0.00281 0.00302 2.09462 D17 -2.07684 -0.00029 0.00041 -0.00012 0.00028 -2.07657 D18 -0.02530 0.00001 -0.00002 0.00298 0.00296 -0.02234 D19 -2.18065 0.00076 -0.00017 0.00323 0.00307 -2.17757 D20 -0.06591 -0.00010 0.00003 0.00030 0.00033 -0.06558 D21 1.98563 0.00021 -0.00040 0.00340 0.00302 1.98865 D22 3.04822 -0.00042 0.00000 -0.00862 -0.00861 3.03961 D23 0.94144 0.00009 -0.00065 -0.00711 -0.00777 0.93366 D24 -1.12321 0.00000 0.00063 -0.00820 -0.00755 -1.13077 Item Value Threshold Converged? Maximum Force 0.001940 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.199111 0.001800 NO RMS Displacement 0.059935 0.001200 NO Predicted change in Energy=-4.060348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.028625 -0.077471 -0.046748 2 6 0 0.012911 -0.068174 1.407083 3 6 0 1.449728 0.004948 1.985422 4 8 0 2.412170 0.046735 0.932169 5 1 0 3.278847 0.184401 1.327497 6 6 0 -1.389295 -0.072311 -0.565140 7 1 0 -1.362972 -0.023321 -1.655086 8 1 0 -1.889271 -1.003989 -0.286495 9 1 0 -2.010947 0.761950 -0.196114 10 1 0 0.496832 0.704756 -0.419180 11 1 0 1.542861 0.900262 2.610288 12 1 0 1.632421 -0.866469 2.624192 13 1 0 -0.477373 -0.982644 1.751530 14 1 0 -0.567488 0.769782 1.831926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454454 0.000000 3 C 2.514366 1.550570 0.000000 4 O 2.632715 2.448508 1.427368 0.000000 5 H 3.591170 3.276655 1.952112 0.962479 0.000000 6 C 1.456083 2.419888 3.817248 4.087449 5.043761 7 H 2.090493 3.357371 4.600584 4.577171 5.521361 8 H 2.092347 2.713347 4.162749 4.592555 5.543166 9 H 2.157900 2.712074 4.160339 4.620445 5.535058 10 H 1.013257 2.041284 2.679525 2.434678 3.325847 11 H 3.238112 2.174010 1.095773 2.073713 2.274127 12 H 3.242764 2.177486 1.095798 2.074823 2.344454 13 H 2.062648 1.093287 2.178019 3.174970 3.956133 14 H 2.130171 1.104321 2.162797 3.195422 3.923189 6 7 8 9 10 6 C 0.000000 7 H 1.091364 0.000000 8 H 1.093455 1.764013 0.000000 9 H 1.103912 1.779078 1.772431 0.000000 10 H 2.045143 2.348708 2.937840 2.518329 0.000000 11 H 4.430212 5.243118 4.878223 4.530405 3.210930 12 H 4.464672 5.291077 4.570922 4.886717 3.608383 13 H 2.650899 3.648235 2.479407 3.031299 2.916913 14 H 2.670283 3.663477 3.062856 2.489294 2.490881 11 12 13 14 11 H 0.000000 12 H 1.769054 0.000000 13 H 2.892084 2.286104 0.000000 14 H 2.253097 2.853875 1.756582 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4898497 2.6680719 2.3037176 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.0614029413 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.39D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.009633 -0.008408 0.002799 Rot= 0.999990 -0.002464 -0.000557 -0.003696 Ang= -0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.768802858 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002055310 -0.000232589 -0.000104275 2 6 0.000846322 0.002324474 -0.000400251 3 6 -0.000896458 -0.001712113 -0.000017669 4 8 0.000239124 0.001108150 0.000058683 5 1 0.000055649 0.000176424 -0.000325220 6 6 0.000817388 0.000383755 -0.000001082 7 1 -0.000041068 -0.000051354 0.000004663 8 1 -0.000189549 -0.000057601 -0.000016965 9 1 0.000104153 0.000009237 0.000197501 10 1 0.001409787 -0.001115172 0.000271484 11 1 -0.000011649 -0.000133217 -0.000038648 12 1 0.000108691 0.000017406 -0.000105757 13 1 0.000484062 -0.000499819 0.000475371 14 1 -0.000871141 -0.000217580 0.000002166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002324474 RMS 0.000715572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001137265 RMS 0.000422424 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 1 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.26D-04 DEPred=-4.06D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 6.7968D-01 7.8905D-01 Trust test= 1.54D+00 RLast= 2.63D-01 DXMaxT set to 6.80D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00313 0.00914 0.01323 0.01812 0.02690 Eigenvalues --- 0.04592 0.05530 0.05948 0.07005 0.07590 Eigenvalues --- 0.09982 0.11225 0.12289 0.12670 0.13711 Eigenvalues --- 0.15980 0.16002 0.16119 0.16163 0.21941 Eigenvalues --- 0.23258 0.26609 0.33156 0.33458 0.33596 Eigenvalues --- 0.33802 0.34277 0.34487 0.34636 0.34667 Eigenvalues --- 0.36797 0.37479 0.41757 0.45194 0.55094 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-9.00108130D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.11410197 RMS(Int)= 0.01385225 Iteration 2 RMS(Cart)= 0.02130365 RMS(Int)= 0.00021978 Iteration 3 RMS(Cart)= 0.00025503 RMS(Int)= 0.00005817 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005817 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74852 -0.00034 -0.00585 0.00232 -0.00353 2.74499 R2 2.75160 -0.00071 -0.00120 -0.00468 -0.00588 2.74571 R3 1.91478 -0.00023 -0.00059 -0.00099 -0.00158 1.91320 R4 2.93015 -0.00065 0.00252 -0.00651 -0.00399 2.92616 R5 2.06601 0.00035 -0.00126 0.00401 0.00275 2.06876 R6 2.08686 0.00029 0.00087 0.00190 0.00277 2.08964 R7 2.69733 0.00043 -0.00227 0.00499 0.00272 2.70005 R8 2.07071 -0.00013 -0.00060 -0.00046 -0.00106 2.06965 R9 2.07076 -0.00006 -0.00171 0.00080 -0.00090 2.06985 R10 1.81882 -0.00006 0.00018 -0.00050 -0.00032 1.81850 R11 2.06238 -0.00001 0.00026 -0.00030 -0.00004 2.06234 R12 2.06633 0.00013 0.00010 0.00105 0.00115 2.06748 R13 2.08609 0.00001 0.00088 -0.00053 0.00036 2.08645 A1 1.96333 0.00013 0.00486 -0.00017 0.00453 1.96786 A2 1.92587 -0.00029 0.00837 -0.00638 0.00169 1.92755 A3 1.92944 0.00042 0.01306 0.00746 0.02037 1.94981 A4 1.98186 -0.00085 -0.01225 0.00178 -0.01047 1.97139 A5 1.87210 0.00011 0.00209 0.01100 0.01314 1.88524 A6 1.95453 0.00052 -0.00135 -0.00283 -0.00421 1.95032 A7 1.91504 0.00001 0.01614 -0.01315 0.00302 1.91806 A8 1.88361 0.00042 0.00547 -0.00307 0.00233 1.88595 A9 1.85229 -0.00018 -0.00955 0.00628 -0.00329 1.84900 A10 1.92940 -0.00029 -0.01495 0.01044 -0.00451 1.92489 A11 1.90708 -0.00011 0.00647 -0.00685 -0.00040 1.90669 A12 1.91178 0.00034 0.00741 -0.00279 0.00462 1.91640 A13 1.91724 -0.00035 -0.00017 0.00062 0.00045 1.91769 A14 1.91878 0.00045 0.00389 -0.00451 -0.00059 1.91819 A15 1.87881 -0.00004 -0.00220 0.00281 0.00059 1.87940 A16 1.88417 0.00057 0.00132 0.00776 0.00908 1.89324 A17 1.91047 0.00011 0.00293 -0.00011 0.00281 1.91328 A18 1.91085 0.00024 -0.00014 0.00424 0.00409 1.91494 A19 1.99314 -0.00034 0.00114 -0.00754 -0.00640 1.98675 A20 1.87945 -0.00010 -0.00116 0.00054 -0.00063 1.87882 A21 1.88969 0.00013 -0.00173 0.00398 0.00226 1.89194 A22 1.87679 -0.00003 -0.00126 -0.00073 -0.00199 1.87480 D1 -3.08643 0.00026 0.20548 0.02001 0.22546 -2.86097 D2 1.07795 0.00071 0.19138 0.02774 0.21914 1.29709 D3 -0.94754 0.00058 0.20239 0.01508 0.21751 -0.73002 D4 -0.92283 0.00069 0.23210 0.02483 0.25689 -0.66595 D5 -3.04164 0.00114 0.21800 0.03256 0.25056 -2.79107 D6 1.21606 0.00101 0.22902 0.01991 0.24894 1.46500 D7 3.08683 -0.00002 0.00998 -0.00468 0.00538 3.09222 D8 -1.13992 0.00006 0.01021 -0.00160 0.00870 -1.13122 D9 0.96527 -0.00003 0.00926 -0.00455 0.00479 0.97006 D10 0.92522 -0.00006 -0.01405 -0.00182 -0.01596 0.90926 D11 2.98165 0.00003 -0.01382 0.00126 -0.01264 2.96901 D12 -1.19635 -0.00007 -0.01478 -0.00169 -0.01655 -1.21290 D13 0.00000 0.00108 0.00000 0.00000 0.00000 0.00000 D14 2.11200 0.00040 -0.00548 0.00294 -0.00254 2.10946 D15 -2.11696 0.00049 -0.00011 0.00073 0.00063 -2.11633 D16 2.09462 0.00066 0.00603 0.00591 0.01192 2.10654 D17 -2.07657 -0.00002 0.00055 0.00885 0.00937 -2.06719 D18 -0.02234 0.00007 0.00592 0.00663 0.01255 -0.00979 D19 -2.17757 0.00068 0.00615 0.00474 0.01090 -2.16668 D20 -0.06558 -0.00000 0.00066 0.00769 0.00835 -0.05723 D21 1.98865 0.00009 0.00604 0.00547 0.01153 2.00018 D22 3.03961 -0.00047 -0.01722 -0.00928 -0.02650 3.01311 D23 0.93366 0.00007 -0.01555 -0.00785 -0.02341 0.91025 D24 -1.13077 0.00006 -0.01510 -0.00894 -0.02405 -1.15481 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.466723 0.001800 NO RMS Displacement 0.133222 0.001200 NO Predicted change in Energy=-5.757868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.040984 -0.206021 -0.029900 2 6 0 0.000529 -0.169255 1.421625 3 6 0 1.432231 0.020438 1.980160 4 8 0 2.373469 0.113826 0.909255 5 1 0 3.231821 0.346142 1.277080 6 6 0 -1.379901 -0.009537 -0.558874 7 1 0 -1.344771 0.003713 -1.649570 8 1 0 -2.021716 -0.842837 -0.257778 9 1 0 -1.863505 0.921331 -0.214422 10 1 0 0.616806 0.457777 -0.419359 11 1 0 1.465572 0.932363 2.585780 12 1 0 1.690903 -0.821222 2.631637 13 1 0 -0.424499 -1.105947 1.796345 14 1 0 -0.636154 0.637684 1.829367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452584 0.000000 3 C 2.502397 1.548456 0.000000 4 O 2.610344 2.444075 1.428807 0.000000 5 H 3.567119 3.275329 1.959319 0.962307 0.000000 6 C 1.452969 2.419395 3.788889 4.032171 4.976467 7 H 2.089780 3.357378 4.570226 4.514977 5.443137 8 H 2.093028 2.713592 4.205159 4.647023 5.600814 9 H 2.150943 2.709363 4.060748 4.457203 5.340203 10 H 1.012420 2.040144 2.571746 2.229211 3.119082 11 H 3.226052 2.171444 1.095214 2.074853 2.275079 12 H 3.234453 2.178660 1.095320 2.075286 2.360507 13 H 2.071744 1.094740 2.179445 3.178584 3.968234 14 H 2.126721 1.105788 2.163781 3.190433 3.918067 6 7 8 9 10 6 C 0.000000 7 H 1.091342 0.000000 8 H 1.094063 1.764082 0.000000 9 H 1.104100 1.780663 1.771779 0.000000 10 H 2.055404 2.359529 2.946100 2.531566 0.000000 11 H 4.344277 5.167070 4.837183 4.350173 3.158559 12 H 4.502003 5.312680 4.704544 4.875486 3.478233 13 H 2.768025 3.735314 2.615292 3.197464 2.904977 14 H 2.583747 3.606530 2.909966 2.400816 2.580512 11 12 13 14 11 H 0.000000 12 H 1.768598 0.000000 13 H 2.889686 2.292097 0.000000 14 H 2.253053 2.861335 1.756741 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1734877 2.7238367 2.3408667 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.6696457467 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.62D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.024053 -0.017798 0.003348 Rot= 0.999953 -0.005401 -0.001238 -0.007955 Ang= -1.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.769333857 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001643168 -0.000531512 -0.001074740 2 6 -0.000118456 0.002128091 0.000503853 3 6 -0.000192452 -0.002046804 0.001224534 4 8 0.000728678 0.001020663 0.000133472 5 1 -0.000320552 0.000113182 0.000042289 6 6 0.000478769 -0.000034543 -0.000467760 7 1 -0.000103878 -0.000071632 -0.000025334 8 1 -0.000059499 0.000024618 -0.000146339 9 1 -0.000102841 -0.000057039 0.000025538 10 1 -0.000123355 -0.000174591 0.000269546 11 1 0.000313219 -0.000011175 -0.000112384 12 1 0.000227497 -0.000073426 -0.000319635 13 1 0.000518699 -0.000072034 0.000605150 14 1 0.000397340 -0.000213798 -0.000658188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128091 RMS 0.000664395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001849659 RMS 0.000542483 Search for a local minimum. Step number 5 out of a maximum of 69 on scan point 1 out of 41 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 4 5 DE= -5.31D-04 DEPred=-5.76D-04 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 5.84D-01 DXNew= 1.1431D+00 1.7527D+00 Trust test= 9.22D-01 RLast= 5.84D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 0 Eigenvalues --- 0.00323 0.00914 0.01324 0.01827 0.02578 Eigenvalues --- 0.04633 0.05531 0.05937 0.07038 0.07563 Eigenvalues --- 0.09920 0.11357 0.12251 0.12629 0.13705 Eigenvalues --- 0.15976 0.16004 0.16134 0.16223 0.22167 Eigenvalues --- 0.23325 0.26806 0.33212 0.33464 0.33737 Eigenvalues --- 0.34059 0.34334 0.34494 0.34665 0.34673 Eigenvalues --- 0.37297 0.37524 0.41746 0.45199 0.55094 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-6.30496349D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97691 0.06259 -0.03950 Iteration 1 RMS(Cart)= 0.00664786 RMS(Int)= 0.00001374 Iteration 2 RMS(Cart)= 0.00001750 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000531 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74499 0.00149 -0.00003 0.00363 0.00359 2.74858 R2 2.74571 0.00001 0.00011 -0.00008 0.00003 2.74575 R3 1.91320 -0.00030 0.00002 -0.00053 -0.00050 1.91269 R4 2.92616 0.00093 0.00014 0.00164 0.00178 2.92794 R5 2.06876 0.00007 -0.00009 0.00015 0.00006 2.06882 R6 2.08964 -0.00063 -0.00005 -0.00171 -0.00176 2.08788 R7 2.70005 0.00021 -0.00011 0.00039 0.00029 2.70034 R8 2.06965 -0.00006 0.00001 -0.00014 -0.00013 2.06952 R9 2.06985 -0.00008 -0.00001 -0.00020 -0.00022 2.06964 R10 1.81850 -0.00024 0.00001 -0.00048 -0.00047 1.81803 R11 2.06234 0.00002 0.00001 0.00005 0.00006 2.06240 R12 2.06748 -0.00002 -0.00002 -0.00009 -0.00011 2.06737 R13 2.08645 0.00000 0.00001 0.00001 0.00002 2.08647 A1 1.96786 0.00158 -0.00001 0.00664 0.00663 1.97449 A2 1.92755 -0.00068 0.00013 -0.00195 -0.00184 1.92572 A3 1.94981 -0.00034 -0.00021 0.00045 0.00023 1.95005 A4 1.97139 0.00185 -0.00000 0.00658 0.00658 1.97797 A5 1.88524 -0.00033 -0.00026 0.00426 0.00402 1.88926 A6 1.95032 -0.00056 0.00007 -0.00447 -0.00439 1.94593 A7 1.91806 -0.00127 0.00025 -0.00707 -0.00683 1.91123 A8 1.88595 -0.00023 0.00005 -0.00098 -0.00092 1.88502 A9 1.84900 0.00042 -0.00011 0.00116 0.00104 1.85005 A10 1.92489 0.00104 -0.00019 0.00225 0.00206 1.92695 A11 1.90669 -0.00008 0.00014 0.00136 0.00150 1.90818 A12 1.91640 -0.00001 0.00004 -0.00012 -0.00008 1.91631 A13 1.91769 -0.00094 -0.00001 -0.00160 -0.00161 1.91608 A14 1.91819 -0.00015 0.00009 -0.00277 -0.00268 1.91551 A15 1.87940 0.00011 -0.00006 0.00085 0.00079 1.88020 A16 1.89324 -0.00031 -0.00018 -0.00214 -0.00232 1.89092 A17 1.91328 0.00009 -0.00001 0.00054 0.00053 1.91381 A18 1.91494 0.00012 -0.00010 0.00041 0.00031 1.91526 A19 1.98675 0.00010 0.00017 0.00063 0.00080 1.98755 A20 1.87882 -0.00017 -0.00001 -0.00133 -0.00134 1.87748 A21 1.89194 -0.00004 -0.00009 0.00015 0.00007 1.89201 A22 1.87480 -0.00011 0.00002 -0.00054 -0.00052 1.87428 D1 -2.86097 -0.00059 -0.00115 -0.00349 -0.00463 -2.86560 D2 1.29709 0.00005 -0.00128 -0.00179 -0.00308 1.29400 D3 -0.73002 0.00006 -0.00102 -0.00328 -0.00431 -0.73433 D4 -0.66595 -0.00036 -0.00135 0.00063 -0.00070 -0.66665 D5 -2.79107 0.00028 -0.00148 0.00234 0.00084 -2.79023 D6 1.46500 0.00028 -0.00122 0.00085 -0.00038 1.46462 D7 3.09222 0.00006 0.00007 -0.00091 -0.00083 3.09139 D8 -1.13122 -0.00003 0.00000 -0.00196 -0.00196 -1.13317 D9 0.97006 -0.00002 0.00007 -0.00194 -0.00186 0.96820 D10 0.90926 -0.00000 0.00009 -0.00385 -0.00376 0.90550 D11 2.96901 -0.00009 0.00002 -0.00490 -0.00489 2.96412 D12 -1.21290 -0.00009 0.00009 -0.00488 -0.00479 -1.21769 D13 0.00000 0.00085 0.00000 0.00000 -0.00000 0.00000 D14 2.10946 0.00028 -0.00005 0.00031 0.00026 2.10972 D15 -2.11633 0.00037 -0.00002 0.00208 0.00207 -2.11426 D16 2.10654 0.00077 -0.00016 0.00487 0.00470 2.11124 D17 -2.06719 0.00021 -0.00021 0.00518 0.00496 -2.06223 D18 -0.00979 0.00029 -0.00017 0.00695 0.00677 -0.00303 D19 -2.16668 0.00047 -0.00013 0.00196 0.00183 -2.16485 D20 -0.05723 -0.00009 -0.00018 0.00227 0.00209 -0.05513 D21 2.00018 -0.00001 -0.00015 0.00404 0.00390 2.00407 D22 3.01311 -0.00030 0.00027 -0.00623 -0.00595 3.00716 D23 0.91025 -0.00026 0.00023 -0.00833 -0.00809 0.90216 D24 -1.15481 0.00026 0.00026 -0.00673 -0.00647 -1.16128 Item Value Threshold Converged? Maximum Force 0.001860 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.017745 0.001800 NO RMS Displacement 0.006640 0.001200 NO Predicted change in Energy=-3.149215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.046329 -0.203178 -0.031998 2 6 0 0.003066 -0.166904 1.421196 3 6 0 1.435380 0.019138 1.982005 4 8 0 2.380394 0.111949 0.914177 5 1 0 3.235749 0.347155 1.286470 6 6 0 -1.385163 -0.010328 -0.562566 7 1 0 -1.349324 0.003297 -1.653266 8 1 0 -2.024949 -0.845855 -0.263542 9 1 0 -1.872896 0.918424 -0.218190 10 1 0 0.610799 0.459998 -0.422940 11 1 0 1.471512 0.929850 2.589163 12 1 0 1.692098 -0.824805 2.631106 13 1 0 -0.419987 -1.102072 1.802004 14 1 0 -0.630549 0.641786 1.827723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454486 0.000000 3 C 2.510198 1.549400 0.000000 4 O 2.623650 2.446736 1.428959 0.000000 5 H 3.579561 3.276071 1.957726 0.962058 0.000000 6 C 1.452986 2.426316 3.798838 4.046621 4.989945 7 H 2.090200 3.363071 4.579304 4.529279 5.457397 8 H 2.093223 2.722528 4.214803 4.659555 5.612553 9 H 2.151512 2.717490 4.073605 4.474721 5.356174 10 H 1.012154 2.040388 2.580320 2.245103 3.134514 11 H 3.233895 2.173326 1.095145 2.073790 2.269157 12 H 3.240474 2.179345 1.095205 2.073428 2.358896 13 H 2.076342 1.094773 2.175293 3.178713 3.966161 14 H 2.124580 1.104858 2.163228 3.190780 3.915102 6 7 8 9 10 6 C 0.000000 7 H 1.091373 0.000000 8 H 1.094005 1.763196 0.000000 9 H 1.104110 1.780738 1.771399 0.000000 10 H 2.055375 2.358890 2.945815 2.533933 0.000000 11 H 4.356365 5.178206 4.849359 4.366511 3.167704 12 H 4.509152 5.319008 4.711249 4.885336 3.485272 13 H 2.777528 3.744917 2.628313 3.205391 2.907397 14 H 2.590015 3.611314 2.920756 2.409504 2.576718 11 12 13 14 11 H 0.000000 12 H 1.768963 0.000000 13 H 2.885497 2.285867 0.000000 14 H 2.254203 2.861993 1.756712 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2038302 2.7059534 2.3283124 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4253976531 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.63D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.001093 0.000620 0.000322 Rot= 1.000000 0.000044 0.000082 0.000288 Ang= 0.03 deg. 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) = -249.769365042 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000173559 -0.001172414 -0.000199797 2 6 -0.000604374 0.002222431 0.000120214 3 6 -0.000067995 -0.001979073 0.000264235 4 8 0.000191239 0.001056012 -0.000201287 5 1 0.000009250 0.000158321 -0.000068542 6 6 0.000389763 -0.000047350 0.000309517 7 1 0.000101657 -0.000005294 0.000046826 8 1 -0.000054006 -0.000019756 -0.000058053 9 1 -0.000058821 0.000000794 0.000018170 10 1 0.000053195 -0.000041613 0.000136584 11 1 0.000028474 -0.000038946 -0.000029128 12 1 -0.000027565 -0.000082097 -0.000146794 13 1 0.000109503 -0.000037180 -0.000008990 14 1 0.000103239 -0.000013835 -0.000182955 ------------------------------------------------------------------- Cartesian Forces: Max 0.002222431 RMS 0.000542547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115321 RMS 0.000267422 Search for a local minimum. Step number 6 out of a maximum of 69 on scan point 1 out of 41 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 4 5 6 DE= -3.12D-05 DEPred=-3.15D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 1.9224D+00 7.3626D-02 Trust test= 9.90D-01 RLast= 2.45D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00316 0.00896 0.01242 0.01789 0.02578 Eigenvalues --- 0.04612 0.05586 0.05906 0.07037 0.07536 Eigenvalues --- 0.09934 0.11231 0.12223 0.12423 0.13674 Eigenvalues --- 0.15926 0.16007 0.16135 0.16395 0.22423 Eigenvalues --- 0.24083 0.27089 0.33062 0.33262 0.33552 Eigenvalues --- 0.33894 0.34234 0.34503 0.34618 0.34674 Eigenvalues --- 0.37056 0.40220 0.43225 0.45253 0.55117 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-7.18163226D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50008 -0.39878 -0.28118 0.17987 Iteration 1 RMS(Cart)= 0.00322467 RMS(Int)= 0.00001066 Iteration 2 RMS(Cart)= 0.00001161 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74858 -0.00023 0.00197 -0.00203 -0.00006 2.74852 R2 2.74575 -0.00047 -0.00047 -0.00094 -0.00142 2.74433 R3 1.91269 -0.00005 -0.00036 0.00012 -0.00023 1.91246 R4 2.92794 -0.00005 0.00026 0.00004 0.00031 2.92825 R5 2.06882 -0.00001 0.00042 -0.00044 -0.00002 2.06880 R6 2.08788 -0.00014 -0.00068 -0.00005 -0.00072 2.08716 R7 2.70034 0.00041 0.00062 0.00048 0.00110 2.70144 R8 2.06952 -0.00005 -0.00012 -0.00007 -0.00019 2.06934 R9 2.06964 -0.00003 -0.00005 -0.00013 -0.00018 2.06946 R10 1.81803 0.00002 -0.00028 0.00023 -0.00005 1.81797 R11 2.06240 -0.00004 0.00000 -0.00012 -0.00012 2.06228 R12 2.06737 0.00003 0.00005 0.00004 0.00009 2.06746 R13 2.08647 0.00003 -0.00003 0.00016 0.00013 2.08659 A1 1.97449 -0.00002 0.00334 -0.00227 0.00108 1.97557 A2 1.92572 -0.00013 -0.00150 -0.00038 -0.00187 1.92385 A3 1.95005 0.00011 0.00101 0.00004 0.00106 1.95111 A4 1.97797 -0.00030 0.00333 -0.00397 -0.00064 1.97734 A5 1.88926 -0.00031 0.00315 -0.00160 0.00156 1.89082 A6 1.94593 0.00044 -0.00250 0.00088 -0.00162 1.94431 A7 1.91123 -0.00002 -0.00456 0.00333 -0.00124 1.90998 A8 1.88502 0.00017 -0.00072 0.00113 0.00042 1.88544 A9 1.85005 0.00004 0.00105 0.00061 0.00166 1.85170 A10 1.92695 0.00010 0.00192 -0.00134 0.00058 1.92753 A11 1.90818 -0.00012 0.00013 0.00049 0.00062 1.90880 A12 1.91631 0.00004 -0.00024 -0.00030 -0.00053 1.91578 A13 1.91608 -0.00048 -0.00074 0.00051 -0.00023 1.91585 A14 1.91551 0.00038 -0.00175 0.00036 -0.00140 1.91411 A15 1.88020 0.00007 0.00065 0.00032 0.00097 1.88117 A16 1.89092 0.00012 -0.00036 0.00075 0.00039 1.89131 A17 1.91381 -0.00018 0.00029 -0.00150 -0.00121 1.91260 A18 1.91526 0.00010 0.00058 0.00027 0.00085 1.91611 A19 1.98755 0.00008 -0.00035 0.00107 0.00072 1.98827 A20 1.87748 0.00001 -0.00063 0.00019 -0.00044 1.87704 A21 1.89201 0.00004 0.00042 -0.00024 0.00017 1.89218 A22 1.87428 -0.00005 -0.00035 0.00021 -0.00014 1.87414 D1 -2.86560 -0.00027 0.00205 0.00129 0.00335 -2.86225 D2 1.29400 0.00017 0.00345 0.00079 0.00424 1.29824 D3 -0.73433 0.00006 0.00168 0.00052 0.00220 -0.73213 D4 -0.66665 -0.00024 0.00480 -0.00070 0.00410 -0.66254 D5 -2.79023 0.00021 0.00620 -0.00120 0.00499 -2.78524 D6 1.46462 0.00010 0.00443 -0.00147 0.00296 1.46758 D7 3.09139 -0.00007 -0.00077 -0.00343 -0.00420 3.08719 D8 -1.13317 -0.00011 -0.00102 -0.00393 -0.00495 -1.13812 D9 0.96820 -0.00005 -0.00128 -0.00275 -0.00402 0.96417 D10 0.90550 0.00002 -0.00223 -0.00116 -0.00340 0.90210 D11 2.96412 -0.00002 -0.00248 -0.00167 -0.00415 2.95997 D12 -1.21769 0.00005 -0.00274 -0.00048 -0.00322 -1.22092 D13 0.00000 0.00112 -0.00000 0.00000 0.00000 0.00001 D14 2.10972 0.00051 0.00037 0.00011 0.00048 2.11020 D15 -2.11426 0.00055 0.00111 0.00061 0.00172 -2.11254 D16 2.11124 0.00051 0.00302 -0.00233 0.00068 2.11192 D17 -2.06223 -0.00010 0.00338 -0.00222 0.00116 -2.06107 D18 -0.00303 -0.00006 0.00412 -0.00172 0.00240 -0.00063 D19 -2.16485 0.00063 0.00147 0.00075 0.00221 -2.16263 D20 -0.05513 0.00003 0.00183 0.00086 0.00269 -0.05244 D21 2.00407 0.00006 0.00257 0.00136 0.00393 2.00801 D22 3.00716 -0.00034 -0.00411 -0.00406 -0.00818 2.99898 D23 0.90216 0.00005 -0.00502 -0.00415 -0.00917 0.89299 D24 -1.16128 0.00002 -0.00431 -0.00506 -0.00938 -1.17067 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.011754 0.001800 NO RMS Displacement 0.003227 0.001200 NO Predicted change in Energy=-3.466107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.047742 -0.205920 -0.030613 2 6 0 0.002019 -0.167995 1.422493 3 6 0 1.434970 0.018802 1.981867 4 8 0 2.380029 0.110482 0.913201 5 1 0 3.233957 0.353375 1.283759 6 6 0 -1.384775 -0.009562 -0.562384 7 1 0 -1.346011 0.006487 -1.652889 8 1 0 -2.026981 -0.844739 -0.267424 9 1 0 -1.872018 0.919147 -0.216987 10 1 0 0.612447 0.454520 -0.420707 11 1 0 1.472137 0.929794 2.588365 12 1 0 1.692407 -0.825380 2.630211 13 1 0 -0.419766 -1.102602 1.806048 14 1 0 -0.630873 0.642047 1.826404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454452 0.000000 3 C 2.509783 1.549562 0.000000 4 O 2.623923 2.447828 1.429541 0.000000 5 H 3.579097 3.276660 1.958480 0.962031 0.000000 6 C 1.452237 2.426527 3.798023 4.045431 4.987249 7 H 2.088636 3.362381 4.576621 4.525374 5.451637 8 H 2.093216 2.725920 4.217833 4.661337 5.614188 9 H 2.151393 2.716944 4.072069 4.473384 5.351945 10 H 1.012030 2.039003 2.576578 2.240986 3.128538 11 H 3.234026 2.173855 1.095047 2.074058 2.266774 12 H 3.239111 2.179026 1.095111 2.072869 2.361942 13 H 2.077442 1.094764 2.174514 3.179246 3.967663 14 H 2.123112 1.104475 2.163403 3.190930 3.913401 6 7 8 9 10 6 C 0.000000 7 H 1.091312 0.000000 8 H 1.094052 1.762900 0.000000 9 H 1.104176 1.780855 1.771397 0.000000 10 H 2.055320 2.356812 2.945870 2.535733 0.000000 11 H 4.355635 5.175199 4.852661 4.365029 3.165354 12 H 4.508578 5.316854 4.714925 4.884162 3.480310 13 H 2.781267 3.748634 2.636080 3.207674 2.906636 14 H 2.588295 3.608440 2.922972 2.406797 2.574980 11 12 13 14 11 H 0.000000 12 H 1.769437 0.000000 13 H 2.884780 2.284158 0.000000 14 H 2.255224 2.863055 1.757493 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1896723 2.7070834 2.3289469 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4330210505 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.65D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000930 -0.001502 0.000484 Rot= 1.000000 0.000159 -0.000073 0.000170 Ang= 0.03 deg. 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) = -249.769369745 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000216773 -0.001337814 0.000100405 2 6 -0.000345450 0.002223842 -0.000004411 3 6 0.000192763 -0.002106130 0.000077407 4 8 -0.000085629 0.001121402 -0.000158075 5 1 -0.000006874 0.000144155 -0.000005337 6 6 0.000128745 -0.000056261 0.000086760 7 1 -0.000009010 0.000031971 -0.000015211 8 1 -0.000025017 -0.000013905 -0.000008012 9 1 -0.000013168 0.000014448 0.000019850 10 1 0.000043277 0.000007089 -0.000064054 11 1 -0.000005947 -0.000051934 0.000003703 12 1 -0.000035696 -0.000026091 -0.000023091 13 1 -0.000034191 0.000022392 -0.000073659 14 1 -0.000020577 0.000026835 0.000063726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002223842 RMS 0.000551084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228748 RMS 0.000271701 Search for a local minimum. Step number 7 out of a maximum of 69 on scan point 1 out of 41 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 4 5 6 7 DE= -4.70D-06 DEPred=-3.47D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 1.9224D+00 6.6137D-02 Trust test= 1.36D+00 RLast= 2.20D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00300 0.00604 0.01013 0.01869 0.02588 Eigenvalues --- 0.04614 0.05694 0.05921 0.07052 0.07625 Eigenvalues --- 0.09991 0.11631 0.12295 0.13027 0.13940 Eigenvalues --- 0.15875 0.16126 0.16180 0.16909 0.22512 Eigenvalues --- 0.24204 0.27524 0.33253 0.33412 0.33745 Eigenvalues --- 0.34118 0.34343 0.34536 0.34672 0.35804 Eigenvalues --- 0.36840 0.40247 0.42389 0.45593 0.55124 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-3.78734238D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83710 -0.68807 -0.12760 -0.06315 0.04172 Iteration 1 RMS(Cart)= 0.00312504 RMS(Int)= 0.00001331 Iteration 2 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74852 -0.00009 0.00053 -0.00045 0.00008 2.74859 R2 2.74433 -0.00011 -0.00128 0.00045 -0.00083 2.74350 R3 1.91246 0.00006 -0.00029 0.00027 -0.00002 1.91244 R4 2.92825 -0.00009 0.00038 -0.00028 0.00010 2.92835 R5 2.06880 -0.00003 0.00008 -0.00015 -0.00007 2.06873 R6 2.08716 0.00005 -0.00083 0.00060 -0.00023 2.08693 R7 2.70144 0.00014 0.00107 -0.00027 0.00080 2.70224 R8 2.06934 -0.00004 -0.00018 -0.00004 -0.00022 2.06912 R9 2.06946 -0.00000 -0.00017 0.00006 -0.00011 2.06935 R10 1.81797 0.00003 -0.00012 0.00011 -0.00001 1.81796 R11 2.06228 0.00002 -0.00009 0.00012 0.00002 2.06230 R12 2.06746 0.00002 0.00008 0.00003 0.00011 2.06756 R13 2.08659 0.00002 0.00010 0.00003 0.00013 2.08672 A1 1.97557 -0.00014 0.00189 -0.00138 0.00051 1.97608 A2 1.92385 0.00006 -0.00197 0.00150 -0.00047 1.92338 A3 1.95111 0.00003 0.00109 -0.00039 0.00070 1.95181 A4 1.97734 -0.00024 0.00048 -0.00109 -0.00061 1.97672 A5 1.89082 -0.00045 0.00214 -0.00151 0.00063 1.89145 A6 1.94431 0.00057 -0.00208 0.00163 -0.00044 1.94386 A7 1.90998 0.00010 -0.00233 0.00204 -0.00030 1.90969 A8 1.88544 0.00006 0.00015 -0.00003 0.00012 1.88556 A9 1.85170 -0.00003 0.00167 -0.00099 0.00068 1.85238 A10 1.92753 -0.00007 0.00100 -0.00081 0.00020 1.92772 A11 1.90880 -0.00013 0.00060 -0.00042 0.00018 1.90898 A12 1.91578 0.00012 -0.00052 0.00041 -0.00010 1.91567 A13 1.91585 -0.00042 -0.00042 0.00037 -0.00005 1.91580 A14 1.91411 0.00049 -0.00166 0.00094 -0.00072 1.91339 A15 1.88117 0.00000 0.00099 -0.00049 0.00051 1.88168 A16 1.89131 -0.00000 0.00015 -0.00018 -0.00003 1.89127 A17 1.91260 0.00002 -0.00094 0.00078 -0.00016 1.91244 A18 1.91611 0.00003 0.00085 -0.00027 0.00058 1.91670 A19 1.98827 -0.00002 0.00056 -0.00046 0.00010 1.98837 A20 1.87704 -0.00001 -0.00056 0.00030 -0.00026 1.87678 A21 1.89218 -0.00001 0.00024 -0.00031 -0.00007 1.89212 A22 1.87414 -0.00001 -0.00021 -0.00001 -0.00023 1.87391 D1 -2.86225 -0.00022 0.00266 0.00025 0.00292 -2.85934 D2 1.29824 0.00013 0.00379 -0.00054 0.00325 1.30149 D3 -0.73213 0.00012 0.00164 0.00064 0.00229 -0.72984 D4 -0.66254 -0.00023 0.00399 -0.00013 0.00387 -0.65868 D5 -2.78524 0.00012 0.00513 -0.00093 0.00420 -2.78104 D6 1.46758 0.00011 0.00298 0.00026 0.00324 1.47082 D7 3.08719 -0.00003 -0.00373 0.00019 -0.00354 3.08364 D8 -1.13812 -0.00001 -0.00446 0.00085 -0.00361 -1.14173 D9 0.96417 -0.00001 -0.00374 0.00033 -0.00341 0.96077 D10 0.90210 -0.00003 -0.00345 -0.00043 -0.00388 0.89822 D11 2.95997 -0.00001 -0.00418 0.00024 -0.00395 2.95603 D12 -1.22092 -0.00001 -0.00346 -0.00029 -0.00375 -1.22466 D13 0.00001 0.00123 0.00000 0.00000 -0.00000 0.00000 D14 2.11020 0.00058 0.00050 -0.00032 0.00018 2.11038 D15 -2.11254 0.00058 0.00176 -0.00092 0.00084 -2.11170 D16 2.11192 0.00056 0.00140 -0.00121 0.00019 2.11211 D17 -2.06107 -0.00009 0.00190 -0.00153 0.00037 -2.06070 D18 -0.00063 -0.00009 0.00316 -0.00213 0.00103 0.00040 D19 -2.16263 0.00061 0.00223 -0.00133 0.00090 -2.16173 D20 -0.05244 -0.00004 0.00273 -0.00165 0.00108 -0.05136 D21 2.00801 -0.00004 0.00399 -0.00225 0.00174 2.00975 D22 2.99898 -0.00038 -0.00794 -0.00252 -0.01046 2.98852 D23 0.89299 0.00009 -0.00906 -0.00172 -0.01078 0.88221 D24 -1.17067 0.00004 -0.00902 -0.00191 -0.01093 -1.18160 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.014024 0.001800 NO RMS Displacement 0.003127 0.001200 NO Predicted change in Energy=-1.819080D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.048461 -0.208554 -0.029582 2 6 0 0.001282 -0.169092 1.423524 3 6 0 1.434650 0.018079 1.981856 4 8 0 2.379579 0.108422 0.912398 5 1 0 3.231499 0.360796 1.281225 6 6 0 -1.384161 -0.008815 -0.562238 7 1 0 -1.344015 0.009340 -1.652671 8 1 0 -2.028668 -0.843252 -0.270010 9 1 0 -1.870203 0.920156 -0.215639 10 1 0 0.614559 0.448869 -0.419938 11 1 0 1.472486 0.929525 2.587418 12 1 0 1.692518 -0.825842 2.630271 13 1 0 -0.420233 -1.103113 1.808694 14 1 0 -0.631034 0.641934 1.826035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454492 0.000000 3 C 2.509355 1.549616 0.000000 4 O 2.623582 2.448379 1.429963 0.000000 5 H 3.577781 3.276482 1.958828 0.962026 0.000000 6 C 1.451796 2.426600 3.797213 4.044012 4.983903 7 H 2.088146 3.362237 4.575023 4.522671 5.446705 8 H 2.093291 2.728231 4.219877 4.662233 5.614750 9 H 2.151127 2.715837 4.069985 4.471245 5.346106 10 H 1.012017 2.038710 2.574247 2.237481 3.122513 11 H 3.233758 2.173948 1.094929 2.074300 2.263564 12 H 3.238344 2.178954 1.095053 2.072677 2.365692 13 H 2.077910 1.094727 2.174315 3.179640 3.969433 14 H 2.122742 1.104356 2.163452 3.191106 3.910885 6 7 8 9 10 6 C 0.000000 7 H 1.091323 0.000000 8 H 1.094107 1.762786 0.000000 9 H 1.104245 1.780877 1.771349 0.000000 10 H 2.055385 2.355595 2.945964 2.537300 0.000000 11 H 4.354451 5.172792 4.854453 4.362429 3.164058 12 H 4.508392 5.316169 4.717961 4.882694 3.477163 13 H 2.783516 3.751263 2.641136 3.208420 2.906243 14 H 2.587377 3.606925 2.924476 2.404450 2.575494 11 12 13 14 11 H 0.000000 12 H 1.769623 0.000000 13 H 2.884513 2.283766 0.000000 14 H 2.255484 2.863574 1.757819 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1762823 2.7085444 2.3298235 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4420259258 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.68D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000534 -0.001657 0.000348 Rot= 1.000000 0.000155 -0.000041 0.000218 Ang= 0.03 deg. 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) = -249.769372101 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000400380 -0.001391370 0.000234774 2 6 -0.000198705 0.002233540 -0.000125207 3 6 0.000319180 -0.002191203 -0.000061781 4 8 -0.000219852 0.001176761 -0.000050636 5 1 -0.000010789 0.000116584 0.000007991 6 6 -0.000078505 -0.000028132 -0.000021264 7 1 -0.000027935 0.000033667 -0.000016112 8 1 0.000001944 -0.000006756 0.000014589 9 1 0.000008308 0.000012909 0.000002413 10 1 0.000000678 0.000015491 -0.000094561 11 1 -0.000003632 -0.000033964 0.000028931 12 1 -0.000031417 -0.000002607 0.000033158 13 1 -0.000090934 0.000030839 -0.000074770 14 1 -0.000068723 0.000034243 0.000122476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233540 RMS 0.000569268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001263986 RMS 0.000277738 Search for a local minimum. Step number 8 out of a maximum of 69 on scan point 1 out of 41 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 5 6 7 8 DE= -2.36D-06 DEPred=-1.82D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 1.9224D+00 6.7523D-02 Trust test= 1.29D+00 RLast= 2.25D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00249 0.00413 0.00987 0.01890 0.02595 Eigenvalues --- 0.04617 0.05849 0.06056 0.07062 0.07646 Eigenvalues --- 0.10030 0.11818 0.12285 0.13177 0.13976 Eigenvalues --- 0.15957 0.16120 0.16178 0.17326 0.23250 Eigenvalues --- 0.23962 0.27153 0.33241 0.33511 0.33829 Eigenvalues --- 0.34202 0.34457 0.34542 0.34679 0.35241 Eigenvalues --- 0.38640 0.40408 0.44905 0.45876 0.55109 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-3.24375222D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.59693 -2.00000 0.38812 0.03031 -0.09063 RFO-DIIS coefs: 0.07527 Iteration 1 RMS(Cart)= 0.00350580 RMS(Int)= 0.00003194 Iteration 2 RMS(Cart)= 0.00003274 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74859 -0.00009 0.00026 -0.00040 -0.00014 2.74845 R2 2.74350 0.00010 -0.00081 0.00045 -0.00036 2.74314 R3 1.91244 0.00005 0.00006 -0.00007 -0.00001 1.91243 R4 2.92835 -0.00008 -0.00014 0.00017 0.00003 2.92838 R5 2.06873 -0.00002 -0.00002 -0.00008 -0.00009 2.06864 R6 2.08693 0.00011 -0.00003 0.00006 0.00003 2.08696 R7 2.70224 -0.00004 0.00095 -0.00035 0.00060 2.70284 R8 2.06912 -0.00001 -0.00027 0.00005 -0.00022 2.06889 R9 2.06935 0.00001 -0.00005 0.00000 -0.00005 2.06930 R10 1.81796 0.00002 0.00000 0.00002 0.00002 1.81798 R11 2.06230 0.00002 0.00007 -0.00004 0.00003 2.06233 R12 2.06756 0.00001 0.00015 -0.00004 0.00010 2.06767 R13 2.08672 0.00001 0.00013 0.00001 0.00013 2.08685 A1 1.97608 -0.00015 0.00017 0.00001 0.00019 1.97627 A2 1.92338 0.00011 -0.00026 0.00043 0.00018 1.92356 A3 1.95181 -0.00000 0.00051 -0.00013 0.00040 1.95221 A4 1.97672 -0.00013 -0.00052 0.00013 -0.00039 1.97633 A5 1.89145 -0.00051 0.00045 -0.00053 -0.00008 1.89137 A6 1.94386 0.00057 -0.00000 0.00004 0.00003 1.94390 A7 1.90969 0.00010 -0.00043 0.00066 0.00022 1.90991 A8 1.88556 0.00003 -0.00014 0.00028 0.00014 1.88570 A9 1.85238 -0.00005 0.00072 -0.00060 0.00012 1.85250 A10 1.92772 -0.00009 0.00054 -0.00031 0.00024 1.92796 A11 1.90898 -0.00012 -0.00024 0.00023 -0.00000 1.90898 A12 1.91567 0.00014 -0.00016 0.00022 0.00006 1.91574 A13 1.91580 -0.00043 0.00005 -0.00010 -0.00004 1.91576 A14 1.91339 0.00052 -0.00071 0.00027 -0.00044 1.91295 A15 1.88168 -0.00002 0.00050 -0.00032 0.00018 1.88186 A16 1.89127 -0.00003 -0.00008 -0.00022 -0.00030 1.89097 A17 1.91244 0.00005 0.00016 -0.00010 0.00006 1.91251 A18 1.91670 -0.00002 0.00065 -0.00017 0.00048 1.91717 A19 1.98837 -0.00003 -0.00028 0.00031 0.00003 1.98840 A20 1.87678 0.00000 -0.00018 0.00006 -0.00012 1.87666 A21 1.89212 -0.00002 -0.00008 -0.00023 -0.00031 1.89181 A22 1.87391 0.00001 -0.00028 0.00011 -0.00017 1.87374 D1 -2.85934 -0.00022 -0.00090 0.00051 -0.00039 -2.85972 D2 1.30149 0.00010 -0.00032 -0.00004 -0.00035 1.30113 D3 -0.72984 0.00015 -0.00145 0.00099 -0.00046 -0.73030 D4 -0.65868 -0.00025 -0.00026 0.00069 0.00043 -0.65824 D5 -2.78104 0.00008 0.00032 0.00015 0.00047 -2.78057 D6 1.47082 0.00012 -0.00081 0.00117 0.00036 1.47117 D7 3.08364 -0.00000 -0.00425 0.00024 -0.00401 3.07964 D8 -1.14173 0.00002 -0.00399 0.00016 -0.00383 -1.14556 D9 0.96077 0.00001 -0.00407 0.00039 -0.00368 0.95709 D10 0.89822 -0.00003 -0.00449 -0.00024 -0.00472 0.89349 D11 2.95603 -0.00000 -0.00423 -0.00033 -0.00455 2.95148 D12 -1.22466 -0.00002 -0.00431 -0.00009 -0.00440 -1.22906 D13 0.00000 0.00126 -0.00000 0.00000 -0.00000 0.00000 D14 2.11038 0.00060 0.00026 -0.00016 0.00009 2.11047 D15 -2.11170 0.00058 0.00063 -0.00028 0.00035 -2.11135 D16 2.11211 0.00060 -0.00009 -0.00012 -0.00021 2.11189 D17 -2.06070 -0.00007 0.00017 -0.00029 -0.00012 -2.06082 D18 0.00040 -0.00009 0.00054 -0.00040 0.00014 0.00054 D19 -2.16173 0.00060 0.00046 -0.00034 0.00012 -2.16161 D20 -0.05136 -0.00006 0.00071 -0.00050 0.00021 -0.05115 D21 2.00975 -0.00008 0.00109 -0.00062 0.00047 2.01022 D22 2.98852 -0.00038 -0.01308 -0.00507 -0.01814 2.97038 D23 0.88221 0.00011 -0.01317 -0.00510 -0.01826 0.86395 D24 -1.18160 0.00008 -0.01338 -0.00482 -0.01820 -1.19980 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.018447 0.001800 NO RMS Displacement 0.003509 0.001200 NO Predicted change in Energy=-1.481759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.048656 -0.209949 -0.028774 2 6 0 0.000904 -0.168916 1.424217 3 6 0 1.434765 0.016150 1.982026 4 8 0 2.380097 0.103438 0.912247 5 1 0 3.228462 0.370558 1.278901 6 6 0 -1.383683 -0.008810 -0.562068 7 1 0 -1.342612 0.012101 -1.652432 8 1 0 -2.028986 -0.843673 -0.272620 9 1 0 -1.869918 0.919531 -0.213826 10 1 0 0.615933 0.445401 -0.419937 11 1 0 1.474464 0.928095 2.586502 12 1 0 1.691330 -0.827625 2.631107 13 1 0 -0.422441 -1.101683 1.810280 14 1 0 -0.629859 0.643838 1.825722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454416 0.000000 3 C 2.508979 1.549631 0.000000 4 O 2.623466 2.448847 1.430280 0.000000 5 H 3.575823 3.275558 1.958913 0.962036 0.000000 6 C 1.451605 2.426529 3.796931 4.043791 4.980459 7 H 2.088036 3.362079 4.574180 4.521557 5.442052 8 H 2.093507 2.730385 4.221409 4.662718 5.614475 9 H 2.151038 2.714384 4.069250 4.471764 5.340701 10 H 1.012013 2.038763 2.573747 2.236946 3.117204 11 H 3.233374 2.173872 1.094811 2.074454 2.257693 12 H 3.237907 2.178995 1.095028 2.072621 2.372104 13 H 2.077746 1.094678 2.174456 3.180094 3.972273 14 H 2.122712 1.104372 2.163584 3.191599 3.906448 6 7 8 9 10 6 C 0.000000 7 H 1.091338 0.000000 8 H 1.094162 1.762764 0.000000 9 H 1.104316 1.780749 1.771341 0.000000 10 H 2.055474 2.354292 2.946016 2.539042 0.000000 11 H 4.354341 5.171414 4.856737 4.361972 3.163660 12 H 4.508051 5.315886 4.719389 4.881463 3.476484 13 H 2.783235 3.752014 2.643110 3.205855 2.906125 14 H 2.587613 3.606198 2.928017 2.402813 2.575725 11 12 13 14 11 H 0.000000 12 H 1.769625 0.000000 13 H 2.884574 2.284051 0.000000 14 H 2.255607 2.863872 1.757870 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1703174 2.7090796 2.3300947 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4434821793 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.72D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000184 -0.002271 0.000389 Rot= 1.000000 0.000302 -0.000008 0.000524 Ang= 0.07 deg. 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) = -249.769374661 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000429303 -0.001398328 0.000238349 2 6 -0.000146132 0.002230831 -0.000187681 3 6 0.000370928 -0.002239229 -0.000155788 4 8 -0.000287506 0.001251962 0.000053684 5 1 -0.000009932 0.000059293 -0.000004503 6 6 -0.000199500 0.000011635 -0.000084237 7 1 -0.000019804 0.000011167 -0.000009085 8 1 0.000030591 0.000005221 0.000032638 9 1 0.000036707 0.000001131 -0.000003567 10 1 -0.000015603 0.000022920 -0.000066718 11 1 -0.000003674 -0.000011323 0.000045361 12 1 -0.000020062 0.000007441 0.000052960 13 1 -0.000090369 0.000014240 -0.000033204 14 1 -0.000074947 0.000033039 0.000121792 ------------------------------------------------------------------- Cartesian Forces: Max 0.002239229 RMS 0.000580536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001266125 RMS 0.000277843 Search for a local minimum. Step number 9 out of a maximum of 69 on scan point 1 out of 41 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 5 6 7 8 9 DE= -2.56D-06 DEPred=-1.48D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 1.9224D+00 9.9681D-02 Trust test= 1.73D+00 RLast= 3.32D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00190 0.00356 0.00998 0.01849 0.02593 Eigenvalues --- 0.04617 0.05868 0.06118 0.07084 0.07622 Eigenvalues --- 0.09937 0.11844 0.12276 0.12770 0.13767 Eigenvalues --- 0.16080 0.16145 0.16227 0.17062 0.23036 Eigenvalues --- 0.24079 0.27098 0.33259 0.33537 0.33818 Eigenvalues --- 0.34141 0.34429 0.34539 0.34670 0.34755 Eigenvalues --- 0.38017 0.40503 0.45275 0.50594 0.55149 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.73621006D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.94956 -1.39392 0.55002 -0.18214 0.07648 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00244380 RMS(Int)= 0.00001756 Iteration 2 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74845 -0.00008 -0.00045 0.00012 -0.00034 2.74811 R2 2.74314 0.00017 -0.00012 0.00030 0.00018 2.74332 R3 1.91243 0.00003 0.00002 0.00002 0.00004 1.91246 R4 2.92838 -0.00007 -0.00012 -0.00007 -0.00019 2.92819 R5 2.06864 0.00001 -0.00006 0.00009 0.00002 2.06867 R6 2.08696 0.00011 0.00019 0.00012 0.00031 2.08727 R7 2.70284 -0.00015 0.00031 -0.00033 -0.00002 2.70281 R8 2.06889 0.00002 -0.00012 0.00006 -0.00006 2.06883 R9 2.06930 0.00002 0.00000 0.00004 0.00004 2.06934 R10 1.81798 0.00001 0.00005 -0.00004 0.00001 1.81800 R11 2.06233 0.00001 0.00000 0.00002 0.00002 2.06235 R12 2.06767 -0.00001 0.00007 -0.00007 -0.00000 2.06767 R13 2.08685 -0.00002 0.00008 -0.00008 -0.00000 2.08685 A1 1.97627 -0.00011 -0.00044 0.00016 -0.00028 1.97599 A2 1.92356 0.00009 0.00033 0.00023 0.00056 1.92412 A3 1.95221 -0.00001 0.00016 -0.00013 0.00003 1.95224 A4 1.97633 -0.00008 -0.00067 0.00026 -0.00041 1.97592 A5 1.89137 -0.00050 -0.00050 0.00014 -0.00037 1.89100 A6 1.94390 0.00055 0.00039 0.00018 0.00057 1.94447 A7 1.90991 0.00006 0.00073 -0.00012 0.00061 1.91052 A8 1.88570 0.00002 0.00020 -0.00015 0.00005 1.88575 A9 1.85250 -0.00005 -0.00010 -0.00035 -0.00045 1.85205 A10 1.92796 -0.00008 0.00004 -0.00000 0.00004 1.92800 A11 1.90898 -0.00011 -0.00013 0.00004 -0.00009 1.90889 A12 1.91574 0.00014 0.00006 0.00007 0.00012 1.91586 A13 1.91576 -0.00044 0.00008 0.00009 0.00017 1.91593 A14 1.91295 0.00052 -0.00004 0.00006 0.00002 1.91297 A15 1.88186 -0.00003 -0.00001 -0.00025 -0.00026 1.88160 A16 1.89097 -0.00000 -0.00006 0.00005 -0.00000 1.89097 A17 1.91251 0.00005 -0.00004 0.00026 0.00022 1.91273 A18 1.91717 -0.00005 0.00026 -0.00033 -0.00007 1.91710 A19 1.98840 -0.00004 0.00000 -0.00030 -0.00029 1.98811 A20 1.87666 0.00002 0.00006 0.00013 0.00019 1.87685 A21 1.89181 -0.00001 -0.00025 0.00016 -0.00009 1.89172 A22 1.87374 0.00003 -0.00003 0.00009 0.00006 1.87380 D1 -2.85972 -0.00023 -0.00095 -0.00005 -0.00100 -2.86073 D2 1.30113 0.00011 -0.00109 -0.00016 -0.00126 1.29988 D3 -0.73030 0.00015 -0.00089 0.00008 -0.00081 -0.73111 D4 -0.65824 -0.00025 -0.00082 0.00009 -0.00073 -0.65898 D5 -2.78057 0.00008 -0.00096 -0.00003 -0.00098 -2.78156 D6 1.47117 0.00013 -0.00076 0.00022 -0.00054 1.47064 D7 3.07964 0.00002 -0.00261 0.00173 -0.00089 3.07875 D8 -1.14556 0.00004 -0.00241 0.00185 -0.00056 -1.14613 D9 0.95709 0.00002 -0.00226 0.00153 -0.00073 0.95635 D10 0.89349 -0.00001 -0.00283 0.00139 -0.00144 0.89205 D11 2.95148 0.00001 -0.00263 0.00151 -0.00112 2.95036 D12 -1.22906 -0.00001 -0.00248 0.00119 -0.00129 -1.23035 D13 0.00000 0.00127 -0.00000 0.00000 -0.00000 0.00000 D14 2.11047 0.00060 0.00004 0.00013 0.00017 2.11064 D15 -2.11135 0.00057 -0.00002 -0.00012 -0.00013 -2.11148 D16 2.11189 0.00061 -0.00057 0.00026 -0.00031 2.11159 D17 -2.06082 -0.00005 -0.00053 0.00039 -0.00014 -2.06096 D18 0.00054 -0.00008 -0.00059 0.00015 -0.00044 0.00010 D19 -2.16161 0.00060 -0.00019 -0.00030 -0.00049 -2.16211 D20 -0.05115 -0.00007 -0.00016 -0.00017 -0.00033 -0.05147 D21 2.01022 -0.00009 -0.00021 -0.00042 -0.00062 2.00959 D22 2.97038 -0.00035 -0.01299 -0.00073 -0.01372 2.95666 D23 0.86395 0.00013 -0.01290 -0.00083 -0.01373 0.85022 D24 -1.19980 0.00012 -0.01292 -0.00061 -0.01353 -1.21333 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.013778 0.001800 NO RMS Displacement 0.002446 0.001200 NO Predicted change in Energy=-8.421846D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.048251 -0.210418 -0.028391 2 6 0 0.000774 -0.168733 1.424422 3 6 0 1.434819 0.014490 1.982088 4 8 0 2.380306 0.099781 0.912302 5 1 0 3.225971 0.377849 1.277069 6 6 0 -1.383214 -0.008841 -0.561940 7 1 0 -1.342137 0.012526 -1.652303 8 1 0 -2.028744 -0.843581 -0.272650 9 1 0 -1.869053 0.919590 -0.213388 10 1 0 0.616834 0.444107 -0.420140 11 1 0 1.475738 0.926606 2.586162 12 1 0 1.690205 -0.829204 2.631776 13 1 0 -0.424416 -1.100705 1.810415 14 1 0 -0.629032 0.644989 1.825920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454237 0.000000 3 C 2.508408 1.549532 0.000000 4 O 2.622788 2.448784 1.430267 0.000000 5 H 3.573628 3.274502 1.958905 0.962043 0.000000 6 C 1.451700 2.426236 3.796569 4.043423 4.977556 7 H 2.088286 3.361920 4.573871 4.521216 5.438961 8 H 2.093540 2.730278 4.220948 4.661949 5.612981 9 H 2.150920 2.713507 4.068770 4.471724 5.336123 10 H 1.012032 2.038998 2.573785 2.236916 3.113278 11 H 3.232840 2.173690 1.094777 2.074534 2.253481 12 H 3.237532 2.179014 1.095050 2.072642 2.377138 13 H 2.077334 1.094691 2.174831 3.180290 3.974407 14 H 2.123086 1.104536 2.163655 3.191876 3.903031 6 7 8 9 10 6 C 0.000000 7 H 1.091347 0.000000 8 H 1.094162 1.762893 0.000000 9 H 1.104315 1.780697 1.771379 0.000000 10 H 2.055593 2.354158 2.946011 2.539383 0.000000 11 H 4.354218 5.171127 4.856724 4.361784 3.163601 12 H 4.507629 5.315726 4.718737 4.880733 3.476728 13 H 2.782000 3.751255 2.641806 3.203801 2.906204 14 H 2.588080 3.606462 2.928998 2.402464 2.576301 11 12 13 14 11 H 0.000000 12 H 1.769448 0.000000 13 H 2.884850 2.284725 0.000000 14 H 2.255512 2.863827 1.757713 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1684986 2.7099056 2.3306642 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4545727597 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.75D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000350 -0.001448 0.000162 Rot= 1.000000 0.000174 0.000017 0.000375 Ang= 0.05 deg. 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) = -249.769375817 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000281082 -0.001364904 0.000112324 2 6 -0.000194713 0.002235390 -0.000144240 3 6 0.000355976 -0.002256273 -0.000069082 4 8 -0.000229481 0.001311073 0.000063007 5 1 -0.000013438 0.000012084 -0.000005158 6 6 -0.000153377 0.000028730 -0.000068980 7 1 -0.000007655 -0.000009371 0.000000904 8 1 0.000022577 0.000009626 0.000021771 9 1 0.000022853 -0.000003989 -0.000010721 10 1 -0.000019010 0.000016570 -0.000007259 11 1 0.000004769 0.000001390 0.000027196 12 1 -0.000003587 0.000004690 0.000032447 13 1 -0.000033417 0.000004575 0.000004073 14 1 -0.000032578 0.000010408 0.000043720 ------------------------------------------------------------------- Cartesian Forces: Max 0.002256273 RMS 0.000578302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001244613 RMS 0.000269890 Search for a local minimum. Step number 10 out of a maximum of 69 on scan point 1 out of 41 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 5 6 7 8 9 10 DE= -1.16D-06 DEPred=-8.42D-07 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 1.9224D+00 7.1925D-02 Trust test= 1.37D+00 RLast= 2.40D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00182 0.00342 0.00947 0.01809 0.02594 Eigenvalues --- 0.04617 0.05774 0.05886 0.07063 0.07578 Eigenvalues --- 0.09912 0.11528 0.12281 0.12439 0.13724 Eigenvalues --- 0.15924 0.16122 0.16165 0.16882 0.22552 Eigenvalues --- 0.24363 0.27465 0.32833 0.33275 0.33596 Eigenvalues --- 0.33955 0.34252 0.34532 0.34674 0.34879 Eigenvalues --- 0.37214 0.40290 0.45207 0.51109 0.55287 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.85796359D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.23494 -2.00000 0.76273 0.00233 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00114919 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74811 -0.00001 -0.00031 0.00010 -0.00021 2.74790 R2 2.74332 0.00013 0.00050 -0.00004 0.00046 2.74378 R3 1.91246 0.00000 0.00005 -0.00003 0.00002 1.91248 R4 2.92819 0.00001 -0.00025 0.00025 -0.00001 2.92818 R5 2.06867 0.00001 0.00010 -0.00006 0.00004 2.06871 R6 2.08727 0.00004 0.00036 -0.00016 0.00020 2.08747 R7 2.70281 -0.00013 -0.00049 0.00008 -0.00041 2.70240 R8 2.06883 0.00002 0.00009 -0.00003 0.00006 2.06889 R9 2.06934 0.00001 0.00009 -0.00001 0.00008 2.06943 R10 1.81800 -0.00001 0.00000 -0.00003 -0.00002 1.81797 R11 2.06235 -0.00000 -0.00000 -0.00002 -0.00002 2.06232 R12 2.06767 -0.00002 -0.00008 0.00001 -0.00007 2.06759 R13 2.08685 -0.00002 -0.00011 0.00002 -0.00009 2.08677 A1 1.97599 -0.00001 -0.00049 0.00022 -0.00027 1.97572 A2 1.92412 0.00003 0.00055 -0.00035 0.00020 1.92432 A3 1.95224 -0.00001 -0.00027 0.00007 -0.00020 1.95204 A4 1.97592 0.00004 -0.00021 0.00039 0.00018 1.97610 A5 1.89100 -0.00049 -0.00039 0.00013 -0.00026 1.89074 A6 1.94447 0.00047 0.00068 -0.00037 0.00031 1.94478 A7 1.91052 -0.00003 0.00059 -0.00039 0.00020 1.91072 A8 1.88575 0.00001 -0.00005 0.00001 -0.00004 1.88571 A9 1.85205 -0.00001 -0.00065 0.00022 -0.00043 1.85161 A10 1.92800 -0.00000 -0.00014 0.00023 0.00009 1.92809 A11 1.90889 -0.00011 -0.00011 0.00002 -0.00009 1.90880 A12 1.91586 0.00012 0.00010 -0.00011 -0.00001 1.91585 A13 1.91593 -0.00048 0.00024 -0.00010 0.00014 1.91607 A14 1.91297 0.00049 0.00036 -0.00013 0.00023 1.91320 A15 1.88160 -0.00002 -0.00046 0.00009 -0.00038 1.88123 A16 1.89097 -0.00000 0.00023 -0.00015 0.00008 1.89105 A17 1.91273 0.00002 0.00023 -0.00018 0.00005 1.91278 A18 1.91710 -0.00003 -0.00045 0.00012 -0.00033 1.91677 A19 1.98811 -0.00001 -0.00039 0.00028 -0.00011 1.98800 A20 1.87685 0.00001 0.00033 -0.00015 0.00018 1.87703 A21 1.89172 0.00000 0.00012 -0.00002 0.00010 1.89182 A22 1.87380 0.00002 0.00021 -0.00006 0.00014 1.87394 D1 -2.86073 -0.00025 -0.00095 -0.00019 -0.00114 -2.86186 D2 1.29988 0.00011 -0.00129 -0.00004 -0.00133 1.29855 D3 -0.73111 0.00015 -0.00065 -0.00017 -0.00082 -0.73193 D4 -0.65898 -0.00026 -0.00124 -0.00021 -0.00145 -0.66043 D5 -2.78156 0.00010 -0.00158 -0.00006 -0.00164 -2.78320 D6 1.47064 0.00014 -0.00094 -0.00019 -0.00113 1.46950 D7 3.07875 0.00002 0.00198 0.00030 0.00228 3.08103 D8 -1.14613 0.00002 0.00225 0.00008 0.00233 -1.14380 D9 0.95635 0.00001 0.00192 0.00027 0.00219 0.95855 D10 0.89205 0.00001 0.00184 0.00055 0.00239 0.89444 D11 2.95036 0.00001 0.00211 0.00032 0.00243 2.95279 D12 -1.23035 0.00000 0.00178 0.00052 0.00230 -1.22805 D13 0.00000 0.00124 -0.00000 0.00000 -0.00000 0.00000 D14 2.11064 0.00058 0.00013 0.00004 0.00017 2.11081 D15 -2.11148 0.00056 -0.00043 0.00009 -0.00035 -2.11183 D16 2.11159 0.00062 -0.00022 0.00015 -0.00007 2.11152 D17 -2.06096 -0.00004 -0.00008 0.00019 0.00011 -2.06086 D18 0.00010 -0.00006 -0.00065 0.00024 -0.00041 -0.00031 D19 -2.16211 0.00061 -0.00070 0.00020 -0.00050 -2.16261 D20 -0.05147 -0.00006 -0.00057 0.00024 -0.00032 -0.05180 D21 2.00959 -0.00008 -0.00114 0.00029 -0.00084 2.00875 D22 2.95666 -0.00031 -0.00304 -0.00048 -0.00352 2.95314 D23 0.85022 0.00014 -0.00296 -0.00059 -0.00356 0.84666 D24 -1.21333 0.00015 -0.00276 -0.00056 -0.00332 -1.21665 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003711 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-1.201815D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.047906 -0.209822 -0.028723 2 6 0 0.001037 -0.168571 1.423995 3 6 0 1.435025 0.013811 1.982074 4 8 0 2.380776 0.098983 0.912801 5 1 0 3.225654 0.379611 1.277395 6 6 0 -1.383350 -0.008893 -0.561982 7 1 0 -1.342916 0.010580 -1.652393 8 1 0 -2.028584 -0.843115 -0.270686 9 1 0 -1.868744 0.920175 -0.214656 10 1 0 0.616498 0.445433 -0.420429 11 1 0 1.476077 0.925676 2.586579 12 1 0 1.689724 -0.830059 2.631875 13 1 0 -0.424851 -1.100476 1.809442 14 1 0 -0.628639 0.645120 1.826053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454128 0.000000 3 C 2.508466 1.549528 0.000000 4 O 2.623037 2.448685 1.430051 0.000000 5 H 3.573454 3.274164 1.958759 0.962029 0.000000 6 C 1.451946 2.426135 3.796837 4.044164 4.977666 7 H 2.088524 3.361915 4.574529 4.522601 5.439824 8 H 2.093488 2.728794 4.219696 4.661614 5.612365 9 H 2.151025 2.714153 4.069644 4.472575 5.335852 10 H 1.012040 2.039042 2.574549 2.238349 3.113621 11 H 3.232907 2.173643 1.094810 2.074472 2.252370 12 H 3.237721 2.179037 1.095094 2.072653 2.378445 13 H 2.077066 1.094713 2.174989 3.180285 3.974912 14 H 2.123293 1.104643 2.163701 3.192001 3.902191 6 7 8 9 10 6 C 0.000000 7 H 1.091334 0.000000 8 H 1.094124 1.762967 0.000000 9 H 1.104269 1.780715 1.771405 0.000000 10 H 2.055685 2.355024 2.946055 2.538532 0.000000 11 H 4.354673 5.172331 4.855434 4.362886 3.164112 12 H 4.507640 5.315876 4.717081 4.881470 3.477823 13 H 2.780993 3.749879 2.639152 3.203877 2.906298 14 H 2.588442 3.607273 2.927628 2.403748 2.576222 11 12 13 14 11 H 0.000000 12 H 1.769266 0.000000 13 H 2.884921 2.284940 0.000000 14 H 2.255425 2.863618 1.757530 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1733857 2.7093145 2.3303516 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4519211056 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.75D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000399 -0.000024 -0.000087 Rot= 1.000000 -0.000020 0.000027 0.000077 Ang= -0.01 deg. 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) = -249.769376146 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000161931 -0.001339856 0.000013747 2 6 -0.000268810 0.002244131 -0.000046243 3 6 0.000281089 -0.002245826 0.000049875 4 8 -0.000171504 0.001320451 -0.000018014 5 1 -0.000001647 0.000002357 -0.000001037 6 6 -0.000015943 0.000011611 -0.000014516 7 1 -0.000004628 -0.000007244 -0.000002900 8 1 0.000005512 0.000003494 0.000007184 9 1 0.000005733 -0.000000883 -0.000002374 10 1 -0.000004138 0.000012289 0.000004109 11 1 0.000002742 0.000001716 0.000001009 12 1 0.000000799 -0.000001396 0.000000565 13 1 0.000003574 -0.000000817 0.000008036 14 1 0.000005290 -0.000000027 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245826 RMS 0.000573872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001231053 RMS 0.000265543 Search for a local minimum. Step number 11 out of a maximum of 69 on scan point 1 out of 41 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 5 6 7 8 9 10 11 DE= -3.29D-07 DEPred=-1.20D-07 R= 2.74D+00 Trust test= 2.74D+00 RLast= 9.01D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00185 0.00323 0.00584 0.01850 0.02589 Eigenvalues --- 0.04616 0.05757 0.05891 0.07029 0.07618 Eigenvalues --- 0.10053 0.11668 0.12291 0.12899 0.13843 Eigenvalues --- 0.15626 0.16128 0.16169 0.17002 0.22748 Eigenvalues --- 0.24355 0.27542 0.33047 0.33381 0.33674 Eigenvalues --- 0.34094 0.34262 0.34538 0.34677 0.35275 Eigenvalues --- 0.37007 0.40153 0.43960 0.45668 0.55120 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.57225695D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.40411 -0.44061 0.03650 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044129 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74790 0.00003 -0.00007 0.00012 0.00004 2.74795 R2 2.74378 0.00001 0.00018 -0.00009 0.00009 2.74387 R3 1.91248 0.00000 0.00000 0.00001 0.00002 1.91249 R4 2.92818 0.00001 0.00000 0.00001 0.00001 2.92820 R5 2.06871 0.00000 0.00002 -0.00000 0.00001 2.06872 R6 2.08747 -0.00000 0.00007 -0.00005 0.00002 2.08749 R7 2.70240 -0.00002 -0.00016 0.00005 -0.00011 2.70229 R8 2.06889 0.00000 0.00003 -0.00001 0.00001 2.06891 R9 2.06943 0.00000 0.00003 -0.00001 0.00002 2.06945 R10 1.81797 -0.00000 -0.00001 0.00001 -0.00000 1.81797 R11 2.06232 0.00000 -0.00001 0.00002 0.00001 2.06233 R12 2.06759 -0.00000 -0.00003 0.00000 -0.00002 2.06757 R13 2.08677 -0.00000 -0.00003 0.00001 -0.00003 2.08674 A1 1.97572 0.00001 -0.00010 0.00008 -0.00002 1.97570 A2 1.92432 -0.00000 0.00006 -0.00008 -0.00002 1.92430 A3 1.95204 -0.00001 -0.00008 -0.00003 -0.00011 1.95193 A4 1.97610 -0.00000 0.00009 -0.00007 0.00002 1.97612 A5 1.89074 -0.00046 -0.00009 0.00012 0.00003 1.89077 A6 1.94478 0.00046 0.00010 -0.00005 0.00006 1.94484 A7 1.91072 -0.00005 0.00006 -0.00008 -0.00003 1.91070 A8 1.88571 0.00003 -0.00002 -0.00003 -0.00004 1.88567 A9 1.85161 0.00001 -0.00016 0.00012 -0.00004 1.85157 A10 1.92809 -0.00001 0.00004 -0.00006 -0.00003 1.92806 A11 1.90880 -0.00011 -0.00003 0.00004 0.00000 1.90880 A12 1.91585 0.00011 -0.00001 0.00002 0.00001 1.91586 A13 1.91607 -0.00048 0.00005 -0.00003 0.00002 1.91609 A14 1.91320 0.00048 0.00009 -0.00006 0.00004 1.91324 A15 1.88123 -0.00000 -0.00014 0.00010 -0.00005 1.88118 A16 1.89105 -0.00000 0.00003 -0.00001 0.00003 1.89108 A17 1.91278 0.00001 0.00001 0.00005 0.00006 1.91283 A18 1.91677 -0.00001 -0.00013 -0.00001 -0.00014 1.91663 A19 1.98800 -0.00000 -0.00003 0.00000 -0.00003 1.98796 A20 1.87703 0.00000 0.00006 -0.00003 0.00003 1.87706 A21 1.89182 0.00000 0.00004 0.00002 0.00006 1.89188 A22 1.87394 0.00000 0.00006 -0.00002 0.00003 1.87398 D1 -2.86186 -0.00026 -0.00042 0.00019 -0.00023 -2.86210 D2 1.29855 0.00013 -0.00049 0.00026 -0.00023 1.29832 D3 -0.73193 0.00013 -0.00030 0.00007 -0.00023 -0.73216 D4 -0.66043 -0.00026 -0.00056 0.00015 -0.00041 -0.66084 D5 -2.78320 0.00012 -0.00063 0.00021 -0.00041 -2.78361 D6 1.46950 0.00013 -0.00044 0.00003 -0.00041 1.46909 D7 3.08103 0.00001 0.00095 0.00011 0.00106 3.08209 D8 -1.14380 0.00001 0.00096 0.00009 0.00105 -1.14275 D9 0.95855 0.00000 0.00091 0.00005 0.00096 0.95951 D10 0.89444 0.00001 0.00102 0.00018 0.00120 0.89563 D11 2.95279 0.00001 0.00102 0.00016 0.00118 2.95397 D12 -1.22805 0.00000 0.00098 0.00012 0.00110 -1.22695 D13 0.00000 0.00123 -0.00000 0.00000 0.00000 0.00000 D14 2.11081 0.00056 0.00006 -0.00005 0.00001 2.11083 D15 -2.11183 0.00057 -0.00013 0.00010 -0.00004 -2.11186 D16 2.11152 0.00061 -0.00002 0.00005 0.00003 2.11155 D17 -2.06086 -0.00005 0.00005 -0.00000 0.00004 -2.06082 D18 -0.00031 -0.00005 -0.00015 0.00014 -0.00001 -0.00032 D19 -2.16261 0.00061 -0.00018 0.00013 -0.00006 -2.16266 D20 -0.05180 -0.00005 -0.00012 0.00008 -0.00004 -0.05184 D21 2.00875 -0.00005 -0.00032 0.00023 -0.00009 2.00866 D22 2.95314 -0.00030 -0.00092 -0.00001 -0.00093 2.95220 D23 0.84666 0.00015 -0.00094 0.00000 -0.00094 0.84572 D24 -1.21665 0.00015 -0.00085 -0.00007 -0.00091 -1.21756 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001617 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-2.577947D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4541 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4519 -DE/DX = 0.0 ! ! R3 R(1,10) 1.012 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5495 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0947 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1046 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4301 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0948 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0951 -DE/DX = 0.0 ! ! R10 R(4,5) 0.962 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0941 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1043 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.2004 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.2555 -DE/DX = 0.0 ! ! A3 A(6,1,10) 111.8435 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.2223 -DE/DX = 0.0 ! ! A5 A(1,2,13) 108.3315 -DE/DX = -0.0005 ! ! A6 A(1,2,14) 111.4278 -DE/DX = 0.0005 ! ! A7 A(3,2,13) 109.4763 -DE/DX = 0.0 ! ! A8 A(3,2,14) 108.0432 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.0897 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.4714 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.3659 -DE/DX = -0.0001 ! ! A12 A(2,3,12) 109.7703 -DE/DX = 0.0001 ! ! A13 A(4,3,11) 109.7825 -DE/DX = -0.0005 ! ! A14 A(4,3,12) 109.6185 -DE/DX = 0.0005 ! ! A15 A(11,3,12) 107.7863 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.3491 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5941 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.8229 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.9038 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.5457 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3933 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.3691 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -163.9727 -DE/DX = -0.0003 ! ! D2 D(6,1,2,13) 74.4016 -DE/DX = 0.0001 ! ! D3 D(6,1,2,14) -41.9366 -DE/DX = 0.0001 ! ! D4 D(10,1,2,3) -37.8398 -DE/DX = -0.0003 ! ! D5 D(10,1,2,13) -159.4654 -DE/DX = 0.0001 ! ! D6 D(10,1,2,14) 84.1964 -DE/DX = 0.0001 ! ! D7 D(2,1,6,7) 176.5302 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.5349 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.9206 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 51.2475 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 169.1825 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -70.362 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0001 -DE/DX = 0.0012 ! ! D14 D(1,2,3,11) 120.9406 -DE/DX = 0.0006 ! ! D15 D(1,2,3,12) -120.9988 -DE/DX = 0.0006 ! ! D16 D(13,2,3,4) 120.981 -DE/DX = 0.0006 ! ! D17 D(13,2,3,11) -118.0785 -DE/DX = -0.0001 ! ! D18 D(13,2,3,12) -0.0179 -DE/DX = -0.0001 ! ! D19 D(14,2,3,4) -123.9082 -DE/DX = 0.0006 ! ! D20 D(14,2,3,11) -2.9677 -DE/DX = -0.0001 ! ! D21 D(14,2,3,12) 115.093 -DE/DX = -0.0001 ! ! D22 D(2,3,4,5) 169.2022 -DE/DX = -0.0003 ! ! D23 D(11,3,4,5) 48.51 -DE/DX = 0.0001 ! ! D24 D(12,3,4,5) -69.7087 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01700148 RMS(Int)= 0.01630439 Iteration 2 RMS(Cart)= 0.00050383 RMS(Int)= 0.01630277 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.01630277 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.01630277 Iteration 1 RMS(Cart)= 0.01080073 RMS(Int)= 0.01036258 Iteration 2 RMS(Cart)= 0.00686892 RMS(Int)= 0.01150018 Iteration 3 RMS(Cart)= 0.00436857 RMS(Int)= 0.01318794 Iteration 4 RMS(Cart)= 0.00277838 RMS(Int)= 0.01452113 Iteration 5 RMS(Cart)= 0.00176704 RMS(Int)= 0.01544593 Iteration 6 RMS(Cart)= 0.00112383 RMS(Int)= 0.01605949 Iteration 7 RMS(Cart)= 0.00071475 RMS(Int)= 0.01645876 Iteration 8 RMS(Cart)= 0.00045457 RMS(Int)= 0.01671607 Iteration 9 RMS(Cart)= 0.00028910 RMS(Int)= 0.01688101 Iteration 10 RMS(Cart)= 0.00018387 RMS(Int)= 0.01698642 Iteration 11 RMS(Cart)= 0.00011694 RMS(Int)= 0.01705366 Iteration 12 RMS(Cart)= 0.00007437 RMS(Int)= 0.01709651 Iteration 13 RMS(Cart)= 0.00004730 RMS(Int)= 0.01712379 Iteration 14 RMS(Cart)= 0.00003008 RMS(Int)= 0.01714115 Iteration 15 RMS(Cart)= 0.00001913 RMS(Int)= 0.01715220 Iteration 16 RMS(Cart)= 0.00001217 RMS(Int)= 0.01715923 Iteration 17 RMS(Cart)= 0.00000774 RMS(Int)= 0.01716370 Iteration 18 RMS(Cart)= 0.00000492 RMS(Int)= 0.01716654 Iteration 19 RMS(Cart)= 0.00000313 RMS(Int)= 0.01716835 Iteration 20 RMS(Cart)= 0.00000199 RMS(Int)= 0.01716950 Iteration 21 RMS(Cart)= 0.00000127 RMS(Int)= 0.01717023 Iteration 22 RMS(Cart)= 0.00000081 RMS(Int)= 0.01717070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.053231 -0.231348 -0.022452 2 6 0 -0.003204 -0.140315 1.428062 3 6 0 1.439976 -0.022505 1.980143 4 8 0 2.369505 0.177235 0.911425 5 1 0 3.211331 0.449383 1.289296 6 6 0 -1.383100 -0.014604 -0.563555 7 1 0 -1.342455 -0.035609 -1.653998 8 1 0 -2.049974 -0.820562 -0.242656 9 1 0 -1.843732 0.938931 -0.250234 10 1 0 0.627907 0.392419 -0.436422 11 1 0 1.499706 0.871687 2.609104 12 1 0 1.684750 -0.888100 2.604796 13 1 0 -0.449713 -1.073873 1.785300 14 1 0 -0.607966 0.675717 1.862533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454229 0.000000 3 C 2.506725 1.549659 0.000000 4 O 2.628444 2.448979 1.430411 0.000000 5 H 3.583496 3.271121 1.958991 0.962041 0.000000 6 C 1.452007 2.426202 3.800030 4.036634 4.975655 7 H 2.088624 3.362090 4.577016 4.517227 5.443818 8 H 2.093477 2.728241 4.213963 4.675392 5.625030 9 H 2.151124 2.714589 4.084322 4.436327 5.306927 10 H 1.012129 2.039217 2.582906 2.212727 3.107318 11 H 3.248598 2.162810 1.094869 2.030007 2.202247 12 H 3.217816 2.189310 1.095153 2.114552 2.418646 13 H 2.033473 1.094769 2.171236 3.205763 3.996195 14 H 2.164178 1.104721 2.166890 3.165189 3.868702 6 7 8 9 10 6 C 0.000000 7 H 1.091402 0.000000 8 H 1.094196 1.763128 0.000000 9 H 1.104347 1.780888 1.771556 0.000000 10 H 2.055719 2.355424 2.946169 2.538177 0.000000 11 H 4.377426 5.203374 4.857620 4.399877 3.203898 12 H 4.495904 5.294151 4.696883 4.892794 3.464917 13 H 2.740508 3.701857 2.595689 3.184033 2.871815 14 H 2.638803 3.662164 2.958050 2.461744 2.625420 11 12 13 14 11 H 0.000000 12 H 1.769494 0.000000 13 H 2.874733 2.293910 0.000000 14 H 2.244561 2.872808 1.758429 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1325954 2.7114731 2.3316370 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4512315299 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.95D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.006611 0.015009 0.002507 Rot= 0.999970 -0.003906 -0.000413 -0.006679 Ang= -0.89 deg. 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) = -249.768467510 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000766359 0.004771751 -0.000117908 2 6 0.001167952 -0.010245623 0.000479784 3 6 -0.001770579 0.011919433 0.000846154 4 8 0.001116956 -0.006072675 -0.000911661 5 1 -0.000215171 -0.000157306 -0.000171774 6 6 -0.000452717 0.000333581 -0.000136755 7 1 -0.000013584 -0.000011534 0.000035400 8 1 -0.000033226 -0.000060503 0.000055042 9 1 0.000110979 -0.000299855 -0.000235606 10 1 -0.000381753 0.000786019 -0.000401689 11 1 -0.002946228 -0.002472466 0.004753406 12 1 0.003236578 -0.001554369 -0.004494612 13 1 -0.000494265 0.001400991 0.005607532 14 1 -0.000091301 0.001662557 -0.005307314 ------------------------------------------------------------------- Cartesian Forces: Max 0.011919433 RMS 0.003278422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005457659 RMS 0.001835289 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 2 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00185 0.00323 0.00584 0.01854 0.02593 Eigenvalues --- 0.04533 0.05786 0.05930 0.07030 0.07619 Eigenvalues --- 0.10084 0.11668 0.12310 0.12879 0.13889 Eigenvalues --- 0.15625 0.16128 0.16169 0.17003 0.22711 Eigenvalues --- 0.24356 0.27532 0.33038 0.33378 0.33673 Eigenvalues --- 0.34086 0.34260 0.34538 0.34676 0.35244 Eigenvalues --- 0.37007 0.40151 0.43961 0.45664 0.55120 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.07349979D-03 EMin= 1.84875742D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03686106 RMS(Int)= 0.00134559 Iteration 2 RMS(Cart)= 0.00140147 RMS(Int)= 0.00034767 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00034767 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74809 0.00046 0.00000 0.00131 0.00131 2.74941 R2 2.74389 0.00045 0.00000 0.00102 0.00102 2.74492 R3 1.91265 0.00039 0.00000 0.00125 0.00125 1.91390 R4 2.92843 -0.00041 0.00000 -0.00068 -0.00068 2.92776 R5 2.06881 0.00084 0.00000 0.00153 0.00153 2.07035 R6 2.08762 -0.00081 0.00000 -0.00191 -0.00191 2.08571 R7 2.70309 0.00052 0.00000 0.00292 0.00292 2.70601 R8 2.06900 0.00055 0.00000 0.00083 0.00083 2.06983 R9 2.06954 -0.00061 0.00000 -0.00207 -0.00207 2.06747 R10 1.81799 -0.00030 0.00000 -0.00028 -0.00028 1.81771 R11 2.06245 -0.00004 0.00000 0.00032 0.00032 2.06277 R12 2.06773 0.00008 0.00000 0.00070 0.00070 2.06843 R13 2.08691 -0.00037 0.00000 -0.00040 -0.00040 2.08651 A1 1.97563 0.00024 0.00000 0.00101 0.00101 1.97664 A2 1.92435 0.00019 0.00000 0.00516 0.00517 1.92952 A3 1.95191 -0.00041 0.00000 -0.00347 -0.00348 1.94843 A4 1.97376 -0.00053 0.00000 -0.00313 -0.00371 1.97005 A5 1.83182 0.00475 0.00000 0.05130 0.05141 1.88323 A6 2.00390 -0.00448 0.00000 -0.04925 -0.04926 1.95464 A7 1.90541 -0.00220 0.00000 0.00245 0.00199 1.90740 A8 1.88973 0.00275 0.00000 0.00359 0.00287 1.89259 A9 1.85281 -0.00029 0.00000 -0.00156 -0.00097 1.85185 A10 1.92796 -0.00064 0.00000 -0.00411 -0.00501 1.92296 A11 1.89394 -0.00100 0.00000 0.01120 0.01064 1.90458 A12 1.92972 0.00144 0.00000 -0.00762 -0.00853 1.92119 A13 1.85429 0.00500 0.00000 0.06269 0.06256 1.91685 A14 1.97282 -0.00434 0.00000 -0.05716 -0.05758 1.91523 A15 1.88143 -0.00022 0.00000 0.00051 0.00114 1.88257 A16 1.89091 0.00012 0.00000 -0.00192 -0.00192 1.88899 A17 1.91277 -0.00002 0.00000 0.00192 0.00191 1.91469 A18 1.91660 -0.00006 0.00000 0.00138 0.00138 1.91798 A19 1.98797 0.00016 0.00000 0.00093 0.00093 1.98890 A20 1.87710 0.00001 0.00000 -0.00067 -0.00067 1.87643 A21 1.89191 -0.00008 0.00000 -0.00287 -0.00287 1.88904 A22 1.87399 -0.00001 0.00000 -0.00088 -0.00088 1.87311 D1 -2.89475 -0.00004 0.00000 0.00055 0.00042 -2.89432 D2 1.31312 -0.00009 0.00000 -0.03328 -0.03373 1.27939 D3 -0.71423 -0.00046 0.00000 -0.03869 -0.03813 -0.75236 D4 -0.69353 -0.00025 0.00000 0.00082 0.00071 -0.69282 D5 -2.76885 -0.00031 0.00000 -0.03300 -0.03344 -2.80229 D6 1.48699 -0.00067 0.00000 -0.03841 -0.03785 1.44914 D7 3.08209 0.00010 0.00000 -0.01118 -0.01118 3.07091 D8 -1.14275 0.00007 0.00000 -0.01003 -0.01003 -1.15278 D9 0.95952 0.00012 0.00000 -0.00953 -0.00953 0.94999 D10 0.89563 -0.00000 0.00000 -0.01613 -0.01613 0.87951 D11 2.95398 -0.00004 0.00000 -0.01498 -0.01497 2.93900 D12 -1.22694 0.00001 0.00000 -0.01447 -0.01447 -1.24142 D13 0.15707 -0.00546 0.00000 0.00000 0.00000 0.15708 D14 2.18327 -0.00038 0.00000 0.07965 0.07967 2.26294 D15 -2.03992 -0.00042 0.00000 0.08261 0.08248 -1.95743 D16 2.18930 -0.00130 0.00000 0.06341 0.06342 2.25273 D17 -2.06769 0.00377 0.00000 0.14306 0.14309 -1.92460 D18 -0.00769 0.00374 0.00000 0.14602 0.14590 0.13821 D19 -2.08402 -0.00133 0.00000 0.06479 0.06489 -2.01914 D20 -0.05783 0.00375 0.00000 0.14444 0.14456 0.08672 D21 2.00217 0.00371 0.00000 0.14740 0.14736 2.14953 D22 2.91387 0.00110 0.00000 0.01448 0.01427 2.92814 D23 0.86311 -0.00023 0.00000 -0.03256 -0.03345 0.82966 D24 -1.19678 -0.00073 0.00000 -0.04130 -0.04020 -1.23698 Item Value Threshold Converged? Maximum Force 0.003554 0.000450 NO RMS Force 0.001420 0.000300 NO Maximum Displacement 0.126606 0.001800 NO RMS Displacement 0.036908 0.001200 NO Predicted change in Energy=-1.732457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.050405 -0.232613 -0.017611 2 6 0 -0.004380 -0.137256 1.433455 3 6 0 1.438625 -0.011788 1.983300 4 8 0 2.361626 0.188562 0.906995 5 1 0 3.207302 0.453306 1.281134 6 6 0 -1.379725 -0.022805 -0.564220 7 1 0 -1.335380 -0.035237 -1.654820 8 1 0 -2.043217 -0.835547 -0.252284 9 1 0 -1.849884 0.924977 -0.248353 10 1 0 0.628437 0.391341 -0.436656 11 1 0 1.486270 0.835238 2.676101 12 1 0 1.708855 -0.914999 2.538412 13 1 0 -0.471379 -1.038759 1.845157 14 1 0 -0.596944 0.714037 1.810734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454924 0.000000 3 C 2.503921 1.549302 0.000000 4 O 2.617285 2.445670 1.431958 0.000000 5 H 3.573496 3.269077 1.958971 0.961892 0.000000 6 C 1.452547 2.428040 3.799089 4.025775 4.967175 7 H 2.090591 3.364433 4.575104 4.503426 5.430880 8 H 2.095209 2.736089 4.218962 4.668552 5.619650 9 H 2.152065 2.713430 4.083148 4.428765 5.304426 10 H 1.012790 2.043817 2.583623 2.202377 3.099223 11 H 3.279903 2.170704 1.095307 2.077059 2.248056 12 H 3.177089 2.181968 1.094058 2.074965 2.387122 13 H 2.072920 1.095580 2.172987 3.226823 4.009623 14 H 2.130187 1.103708 2.167981 3.137835 3.849772 6 7 8 9 10 6 C 0.000000 7 H 1.091572 0.000000 8 H 1.094566 1.763133 0.000000 9 H 1.104135 1.779010 1.771111 0.000000 10 H 2.054387 2.349994 2.945672 2.542106 0.000000 11 H 4.410199 5.241786 4.881008 4.437388 3.259169 12 H 4.467847 5.255905 4.676787 4.880183 3.424157 13 H 2.768096 3.742111 2.628922 3.184230 2.908858 14 H 2.606931 3.621707 2.957864 2.419544 2.580011 11 12 13 14 11 H 0.000000 12 H 1.769698 0.000000 13 H 2.834559 2.291143 0.000000 14 H 2.259056 2.915472 1.757625 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0860040 2.7217987 2.3371820 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.5041141797 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.89D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.001645 0.000336 0.001665 Rot= 0.999999 0.000629 -0.000011 -0.001328 Ang= 0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.770265215 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000420038 -0.001467426 -0.000454863 2 6 0.000682121 0.001299434 -0.001105171 3 6 -0.000466053 -0.001942858 -0.000916889 4 8 -0.000454536 0.002053770 0.001638005 5 1 0.000205859 0.000058499 -0.000303929 6 6 -0.000354744 -0.000370620 0.000189610 7 1 0.000267270 -0.000163005 0.000165841 8 1 0.000142300 0.000155781 -0.000029540 9 1 0.000187136 0.000108530 0.000169381 10 1 -0.000368008 -0.000104010 0.001270012 11 1 -0.000007486 -0.000721467 0.000130404 12 1 0.000595926 -0.000811997 -0.000527626 13 1 0.000224034 0.000882801 0.000922026 14 1 -0.000233779 0.001022568 -0.001147260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002053770 RMS 0.000790142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001660502 RMS 0.000586644 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 2 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.80D-03 DEPred=-1.73D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 1.9224D+00 1.0711D+00 Trust test= 1.04D+00 RLast= 3.57D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.00323 0.00588 0.01733 0.02577 Eigenvalues --- 0.04702 0.05764 0.05898 0.07018 0.07601 Eigenvalues --- 0.10019 0.11758 0.12239 0.12485 0.13911 Eigenvalues --- 0.15623 0.16140 0.16169 0.17014 0.22747 Eigenvalues --- 0.24370 0.27624 0.33047 0.33460 0.33696 Eigenvalues --- 0.34240 0.34275 0.34557 0.34677 0.35295 Eigenvalues --- 0.37051 0.40237 0.43981 0.45725 0.55124 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.76372741D-05 EMin= 1.85295020D-03 Quartic linear search produced a step of 0.20414. Iteration 1 RMS(Cart)= 0.01063771 RMS(Int)= 0.00013690 Iteration 2 RMS(Cart)= 0.00011255 RMS(Int)= 0.00009228 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009228 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74941 -0.00117 0.00027 -0.00407 -0.00380 2.74561 R2 2.74492 -0.00045 0.00021 -0.00095 -0.00074 2.74418 R3 1.91390 -0.00084 0.00026 -0.00207 -0.00182 1.91208 R4 2.92776 -0.00022 -0.00014 -0.00128 -0.00142 2.92634 R5 2.07035 -0.00048 0.00031 -0.00234 -0.00203 2.06832 R6 2.08571 0.00052 -0.00039 0.00276 0.00237 2.08808 R7 2.70601 -0.00087 0.00060 -0.00331 -0.00271 2.70330 R8 2.06983 -0.00048 0.00017 -0.00202 -0.00186 2.06797 R9 2.06747 0.00055 -0.00042 0.00237 0.00195 2.06942 R10 1.81771 0.00008 -0.00006 0.00022 0.00016 1.81787 R11 2.06277 -0.00015 0.00007 -0.00039 -0.00032 2.06245 R12 2.06843 -0.00021 0.00014 -0.00086 -0.00072 2.06771 R13 2.08651 0.00006 -0.00008 0.00041 0.00033 2.08684 A1 1.97664 -0.00001 0.00021 -0.00250 -0.00231 1.97433 A2 1.92952 -0.00076 0.00105 -0.01004 -0.00899 1.92052 A3 1.94843 0.00055 -0.00071 0.00238 0.00163 1.95006 A4 1.97005 0.00081 -0.00076 0.00382 0.00287 1.97291 A5 1.88323 -0.00018 0.01049 0.00464 0.01514 1.89837 A6 1.95464 -0.00041 -0.01006 -0.00709 -0.01714 1.93751 A7 1.90740 -0.00082 0.00041 0.00121 0.00143 1.90883 A8 1.89259 0.00033 0.00059 -0.00310 -0.00271 1.88988 A9 1.85185 0.00020 -0.00020 0.00055 0.00054 1.85238 A10 1.92296 0.00086 -0.00102 0.00313 0.00189 1.92484 A11 1.90458 -0.00019 0.00217 0.00252 0.00454 1.90912 A12 1.92119 0.00005 -0.00174 -0.00166 -0.00360 1.91758 A13 1.91685 -0.00101 0.01277 -0.00514 0.00758 1.92442 A14 1.91523 0.00014 -0.01175 0.00037 -0.01149 1.90375 A15 1.88257 0.00011 0.00023 0.00071 0.00109 1.88366 A16 1.88899 0.00066 -0.00039 0.00371 0.00332 1.89230 A17 1.91469 -0.00036 0.00039 -0.00182 -0.00143 1.91326 A18 1.91798 0.00009 0.00028 0.00019 0.00047 1.91845 A19 1.98890 -0.00030 0.00019 -0.00280 -0.00261 1.98629 A20 1.87643 0.00012 -0.00014 0.00113 0.00099 1.87743 A21 1.88904 0.00034 -0.00059 0.00225 0.00166 1.89070 A22 1.87311 0.00014 -0.00018 0.00135 0.00117 1.87428 D1 -2.89432 -0.00059 0.00009 0.00056 0.00062 -2.89370 D2 1.27939 0.00004 -0.00689 -0.00653 -0.01359 1.26581 D3 -0.75236 0.00014 -0.00778 -0.00606 -0.01369 -0.76606 D4 -0.69282 -0.00048 0.00014 -0.00630 -0.00615 -0.69897 D5 -2.80229 0.00016 -0.00683 -0.01339 -0.02036 -2.82265 D6 1.44914 0.00026 -0.00773 -0.01292 -0.02047 1.42867 D7 3.07091 -0.00026 -0.00228 -0.00093 -0.00321 3.06770 D8 -1.15278 -0.00027 -0.00205 -0.00053 -0.00258 -1.15536 D9 0.94999 -0.00022 -0.00195 -0.00055 -0.00250 0.94748 D10 0.87951 0.00033 -0.00329 0.01266 0.00938 0.88889 D11 2.93900 0.00032 -0.00306 0.01307 0.01002 2.94902 D12 -1.24142 0.00036 -0.00295 0.01304 0.01009 -1.23133 D13 0.15708 0.00166 0.00000 0.00000 0.00000 0.15708 D14 2.26294 0.00083 0.01626 -0.00280 0.01348 2.27642 D15 -1.95743 0.00089 0.01684 -0.00141 0.01540 -1.94204 D16 2.25273 0.00140 0.01295 0.00918 0.02213 2.27486 D17 -1.92460 0.00057 0.02921 0.00638 0.03561 -1.88899 D18 0.13821 0.00062 0.02978 0.00777 0.03753 0.17574 D19 -2.01914 0.00138 0.01325 0.00879 0.02205 -1.99709 D20 0.08672 0.00055 0.02951 0.00599 0.03553 0.12225 D21 2.14953 0.00061 0.03008 0.00738 0.03745 2.18698 D22 2.92814 -0.00036 0.00291 -0.01706 -0.01419 2.91395 D23 0.82966 -0.00003 -0.00683 -0.01889 -0.02593 0.80373 D24 -1.23698 0.00036 -0.00821 -0.01688 -0.02484 -1.26182 Item Value Threshold Converged? Maximum Force 0.001166 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.043231 0.001800 NO RMS Displacement 0.010636 0.001200 NO Predicted change in Energy=-9.741955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.049822 -0.235850 -0.019723 2 6 0 -0.003138 -0.139514 1.429240 3 6 0 1.437800 -0.012793 1.982094 4 8 0 2.364265 0.187480 0.910669 5 1 0 3.205915 0.465414 1.284536 6 6 0 -1.380229 -0.025926 -0.562594 7 1 0 -1.336838 -0.035728 -1.653089 8 1 0 -2.042570 -0.839256 -0.251085 9 1 0 -1.847991 0.921710 -0.242160 10 1 0 0.626382 0.394507 -0.431057 11 1 0 1.484754 0.824472 2.685179 12 1 0 1.709751 -0.924270 2.524747 13 1 0 -0.479142 -1.027555 1.856731 14 1 0 -0.589338 0.725765 1.787857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452912 0.000000 3 C 2.504005 1.548551 0.000000 4 O 2.621574 2.445493 1.430523 0.000000 5 H 3.576686 3.268776 1.959974 0.961976 0.000000 6 C 1.452157 2.424187 3.796959 4.029550 4.968502 7 H 2.089101 3.360100 4.573149 4.507864 5.432990 8 H 2.094916 2.733571 4.217002 4.671622 5.622000 9 H 2.150077 2.706151 4.076398 4.428454 5.299148 10 H 1.011828 2.035234 2.578292 2.205294 3.098754 11 H 3.285681 2.172666 1.094325 2.080429 2.247914 12 H 3.169281 2.179441 1.095089 2.066307 2.389111 13 H 2.081392 1.094507 2.172585 3.233621 4.016965 14 H 2.117340 1.104964 2.166214 3.127775 3.837324 6 7 8 9 10 6 C 0.000000 7 H 1.091401 0.000000 8 H 1.094184 1.763329 0.000000 9 H 1.104307 1.780080 1.771705 0.000000 10 H 2.054398 2.352169 2.945822 2.536956 0.000000 11 H 4.413540 5.246132 4.881768 4.436886 3.260767 12 H 4.459447 5.246477 4.668231 4.870414 3.413156 13 H 2.769179 3.746758 2.631093 3.174700 2.911772 14 H 2.591365 3.602601 2.952704 2.396575 2.551722 11 12 13 14 11 H 0.000000 12 H 1.770440 0.000000 13 H 2.823689 2.290887 0.000000 14 H 2.262032 2.924283 1.758130 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1346590 2.7193826 2.3375329 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.5882241597 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.88D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.001425 -0.002952 -0.000554 Rot= 1.000000 0.000039 0.000162 -0.000108 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.770364188 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000129962 -0.003787250 -0.000352876 2 6 -0.000185335 0.005932151 -0.000027637 3 6 0.000372578 -0.005868649 -0.000512585 4 8 -0.000251534 0.003581324 0.000482991 5 1 -0.000026234 -0.000011997 -0.000170646 6 6 0.000024916 0.000007710 -0.000080871 7 1 0.000044333 -0.000095029 0.000061992 8 1 0.000070661 0.000062596 0.000010545 9 1 0.000006131 0.000025086 0.000056186 10 1 0.000111873 0.000137508 0.000134526 11 1 -0.000020674 -0.000077854 0.000024395 12 1 -0.000029945 -0.000120586 0.000106594 13 1 0.000141521 0.000051676 0.000113462 14 1 -0.000128328 0.000163314 0.000153922 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932151 RMS 0.001526948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003304982 RMS 0.000719922 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 2 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.90D-05 DEPred=-9.74D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.9224D+00 3.1048D-01 Trust test= 1.02D+00 RLast= 1.03D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00185 0.00323 0.00589 0.01751 0.02603 Eigenvalues --- 0.04702 0.05760 0.05897 0.07043 0.07608 Eigenvalues --- 0.10056 0.11591 0.12310 0.12369 0.13901 Eigenvalues --- 0.15591 0.16120 0.16177 0.16884 0.22786 Eigenvalues --- 0.24379 0.27455 0.33051 0.33388 0.33671 Eigenvalues --- 0.34164 0.34261 0.34538 0.34684 0.35318 Eigenvalues --- 0.37436 0.40327 0.44078 0.45776 0.55138 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.92164508D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03966 -0.03966 Iteration 1 RMS(Cart)= 0.00222679 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74561 0.00041 -0.00015 0.00114 0.00099 2.74659 R2 2.74418 -0.00015 -0.00003 -0.00012 -0.00015 2.74403 R3 1.91208 0.00011 -0.00007 0.00032 0.00025 1.91232 R4 2.92634 -0.00019 -0.00006 -0.00070 -0.00075 2.92558 R5 2.06832 -0.00006 -0.00008 -0.00012 -0.00020 2.06812 R6 2.08808 0.00025 0.00009 0.00080 0.00089 2.08897 R7 2.70330 0.00008 -0.00011 0.00005 -0.00006 2.70324 R8 2.06797 -0.00004 -0.00007 -0.00007 -0.00015 2.06783 R9 2.06942 0.00015 0.00008 0.00044 0.00052 2.06994 R10 1.81787 -0.00009 0.00001 -0.00018 -0.00018 1.81769 R11 2.06245 -0.00006 -0.00001 -0.00016 -0.00017 2.06228 R12 2.06771 -0.00009 -0.00003 -0.00028 -0.00031 2.06740 R13 2.08684 0.00003 0.00001 0.00005 0.00006 2.08690 A1 1.97433 0.00014 -0.00009 0.00043 0.00034 1.97467 A2 1.92052 -0.00017 -0.00036 -0.00128 -0.00164 1.91889 A3 1.95006 0.00004 0.00006 0.00003 0.00009 1.95015 A4 1.97291 0.00002 0.00011 0.00019 0.00030 1.97322 A5 1.89837 -0.00114 0.00060 0.00052 0.00112 1.89949 A6 1.93751 0.00128 -0.00068 0.00126 0.00058 1.93808 A7 1.90883 -0.00026 0.00006 -0.00143 -0.00137 1.90746 A8 1.88988 0.00008 -0.00011 0.00002 -0.00009 1.88979 A9 1.85238 0.00001 0.00002 -0.00067 -0.00064 1.85174 A10 1.92484 0.00010 0.00007 0.00044 0.00051 1.92535 A11 1.90912 -0.00032 0.00018 -0.00013 0.00005 1.90917 A12 1.91758 0.00022 -0.00014 -0.00060 -0.00074 1.91684 A13 1.92442 -0.00128 0.00030 0.00059 0.00089 1.92531 A14 1.90375 0.00130 -0.00046 0.00051 0.00005 1.90380 A15 1.88366 -0.00001 0.00004 -0.00084 -0.00079 1.88287 A16 1.89230 0.00026 0.00013 0.00165 0.00178 1.89408 A17 1.91326 -0.00006 -0.00006 -0.00019 -0.00025 1.91301 A18 1.91845 -0.00004 0.00002 -0.00064 -0.00062 1.91783 A19 1.98629 -0.00002 -0.00010 -0.00007 -0.00017 1.98612 A20 1.87743 0.00002 0.00004 0.00002 0.00006 1.87749 A21 1.89070 0.00009 0.00007 0.00084 0.00091 1.89161 A22 1.87428 0.00002 0.00005 0.00006 0.00011 1.87439 D1 -2.89370 -0.00074 0.00002 0.00165 0.00167 -2.89203 D2 1.26581 0.00039 -0.00054 0.00297 0.00242 1.26823 D3 -0.76606 0.00033 -0.00054 0.00275 0.00220 -0.76385 D4 -0.69897 -0.00071 -0.00024 0.00100 0.00076 -0.69821 D5 -2.82265 0.00042 -0.00081 0.00232 0.00151 -2.82114 D6 1.42867 0.00035 -0.00081 0.00210 0.00129 1.42996 D7 3.06770 0.00002 -0.00013 0.00387 0.00374 3.07144 D8 -1.15536 -0.00002 -0.00010 0.00339 0.00329 -1.15207 D9 0.94748 -0.00004 -0.00010 0.00296 0.00286 0.95035 D10 0.88889 0.00010 0.00037 0.00522 0.00559 0.89448 D11 2.94902 0.00006 0.00040 0.00475 0.00515 2.95416 D12 -1.23133 0.00004 0.00040 0.00432 0.00472 -1.22661 D13 0.15708 0.00330 0.00000 0.00000 0.00000 0.15708 D14 2.27642 0.00157 0.00053 0.00093 0.00147 2.27788 D15 -1.94204 0.00149 0.00061 -0.00052 0.00009 -1.94195 D16 2.27486 0.00168 0.00088 -0.00022 0.00066 2.27552 D17 -1.88899 -0.00006 0.00141 0.00071 0.00213 -1.88687 D18 0.17574 -0.00013 0.00149 -0.00074 0.00075 0.17649 D19 -1.99709 0.00159 0.00087 -0.00175 -0.00088 -1.99797 D20 0.12225 -0.00014 0.00141 -0.00082 0.00059 0.12284 D21 2.18698 -0.00022 0.00149 -0.00228 -0.00079 2.18619 D22 2.91395 -0.00078 -0.00056 -0.00308 -0.00364 2.91031 D23 0.80373 0.00039 -0.00103 -0.00358 -0.00461 0.79912 D24 -1.26182 0.00037 -0.00099 -0.00322 -0.00420 -1.26602 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.006964 0.001800 NO RMS Displacement 0.002227 0.001200 NO Predicted change in Energy=-1.956044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.050190 -0.236702 -0.020266 2 6 0 -0.002989 -0.140444 1.429209 3 6 0 1.437561 -0.013171 1.981833 4 8 0 2.364388 0.187657 0.910866 5 1 0 3.205397 0.469100 1.283306 6 6 0 -1.380232 -0.025184 -0.563205 7 1 0 -1.337128 -0.038903 -1.653577 8 1 0 -2.043822 -0.836105 -0.248661 9 1 0 -1.845568 0.924435 -0.245010 10 1 0 0.626637 0.394031 -0.430316 11 1 0 1.483886 0.823031 2.686101 12 1 0 1.709328 -0.925166 2.524262 13 1 0 -0.477499 -1.028581 1.857888 14 1 0 -0.589968 0.724459 1.788913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453434 0.000000 3 C 2.504350 1.548153 0.000000 4 O 2.622456 2.445568 1.430493 0.000000 5 H 3.577192 3.269033 1.961064 0.961882 0.000000 6 C 1.452080 2.424829 3.797015 4.029934 4.968090 7 H 2.088789 3.360625 4.573376 4.508760 5.433036 8 H 2.094282 2.732067 4.215727 4.671714 5.621814 9 H 2.149915 2.707780 4.076380 4.427485 5.296728 10 H 1.011959 2.034681 2.577184 2.204799 3.097118 11 H 3.286464 2.172294 1.094246 2.080971 2.248711 12 H 3.169307 2.178752 1.095363 2.066525 2.392106 13 H 2.082577 1.094401 2.171146 3.233018 4.017078 14 H 2.118566 1.105436 2.166146 3.128473 3.837400 6 7 8 9 10 6 C 0.000000 7 H 1.091309 0.000000 8 H 1.094021 1.763161 0.000000 9 H 1.104338 1.780616 1.771671 0.000000 10 H 2.054488 2.353757 2.945774 2.535245 0.000000 11 H 4.413687 5.247271 4.879579 4.436999 3.260518 12 H 4.459574 5.246017 4.667244 4.871055 3.412042 13 H 2.771899 3.748174 2.632103 3.179318 2.911841 14 H 2.592093 3.604401 2.949706 2.398617 2.552311 11 12 13 14 11 H 0.000000 12 H 1.770087 0.000000 13 H 2.821602 2.288440 0.000000 14 H 2.261754 2.923826 1.757998 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1291275 2.7190121 2.3372225 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.5761781574 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.87D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000008 -0.000100 -0.000328 Rot= 1.000000 -0.000085 0.000026 -0.000024 Ang= -0.01 deg. 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) = -249.770366354 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000115206 -0.003671718 0.000051180 2 6 -0.000489387 0.006119952 -0.000099249 3 6 0.000663622 -0.006080091 -0.000314984 4 8 -0.000416398 0.003588685 0.000327317 5 1 -0.000028391 -0.000007396 0.000001493 6 6 0.000064042 0.000035754 0.000056252 7 1 0.000009237 -0.000031510 0.000007257 8 1 -0.000018090 0.000006279 0.000004279 9 1 -0.000013104 -0.000003628 -0.000006402 10 1 0.000039637 0.000051098 0.000065057 11 1 0.000032611 0.000021862 -0.000026096 12 1 0.000000042 0.000002451 -0.000001145 13 1 0.000028564 -0.000027886 -0.000020324 14 1 0.000012409 -0.000003851 -0.000044635 ------------------------------------------------------------------- Cartesian Forces: Max 0.006119952 RMS 0.001557569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003334710 RMS 0.000719575 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 2 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.17D-06 DEPred=-1.96D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 1.9224D+00 4.3388D-02 Trust test= 1.11D+00 RLast= 1.45D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00183 0.00323 0.00506 0.01771 0.02516 Eigenvalues --- 0.04781 0.05842 0.06118 0.07037 0.07578 Eigenvalues --- 0.10160 0.10974 0.12280 0.12644 0.13791 Eigenvalues --- 0.15765 0.16149 0.16326 0.17067 0.22770 Eigenvalues --- 0.24415 0.27589 0.33074 0.33498 0.33892 Eigenvalues --- 0.34038 0.34362 0.34552 0.34684 0.35457 Eigenvalues --- 0.37034 0.40800 0.43774 0.45776 0.55050 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.53361025D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43787 -0.45065 0.01278 Iteration 1 RMS(Cart)= 0.00119622 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74659 0.00006 0.00048 -0.00021 0.00027 2.74686 R2 2.74403 -0.00006 -0.00005 -0.00005 -0.00011 2.74393 R3 1.91232 0.00003 0.00013 -0.00002 0.00012 1.91244 R4 2.92558 0.00003 -0.00031 0.00031 -0.00000 2.92558 R5 2.06812 0.00000 -0.00006 0.00006 -0.00000 2.06812 R6 2.08897 -0.00002 0.00036 -0.00031 0.00006 2.08903 R7 2.70324 -0.00003 0.00001 -0.00019 -0.00018 2.70306 R8 2.06783 0.00000 -0.00004 0.00004 0.00000 2.06783 R9 2.06994 -0.00000 0.00020 -0.00015 0.00005 2.06999 R10 1.81769 -0.00003 -0.00008 0.00000 -0.00008 1.81761 R11 2.06228 -0.00001 -0.00007 0.00004 -0.00003 2.06225 R12 2.06740 0.00001 -0.00013 0.00011 -0.00001 2.06739 R13 2.08690 -0.00000 0.00002 -0.00003 -0.00001 2.08689 A1 1.97467 0.00000 0.00018 -0.00028 -0.00010 1.97457 A2 1.91889 -0.00005 -0.00060 -0.00022 -0.00082 1.91806 A3 1.95015 0.00003 0.00002 0.00008 0.00010 1.95025 A4 1.97322 -0.00002 0.00010 -0.00009 0.00000 1.97322 A5 1.89949 -0.00125 0.00030 -0.00027 0.00003 1.89952 A6 1.93808 0.00123 0.00047 -0.00069 -0.00022 1.93787 A7 1.90746 -0.00011 -0.00062 0.00045 -0.00017 1.90729 A8 1.88979 0.00011 -0.00000 0.00014 0.00014 1.88993 A9 1.85174 0.00003 -0.00029 0.00051 0.00022 1.85196 A10 1.92535 0.00003 0.00020 -0.00011 0.00008 1.92544 A11 1.90917 -0.00028 -0.00004 0.00014 0.00010 1.90928 A12 1.91684 0.00030 -0.00028 0.00032 0.00005 1.91689 A13 1.92531 -0.00133 0.00029 -0.00059 -0.00030 1.92502 A14 1.90380 0.00129 0.00017 -0.00007 0.00010 1.90390 A15 1.88287 0.00000 -0.00036 0.00032 -0.00004 1.88283 A16 1.89408 -0.00003 0.00074 -0.00078 -0.00004 1.89404 A17 1.91301 -0.00003 -0.00009 -0.00006 -0.00015 1.91286 A18 1.91783 0.00001 -0.00028 0.00023 -0.00005 1.91779 A19 1.98612 0.00003 -0.00004 0.00020 0.00016 1.98627 A20 1.87749 -0.00001 0.00001 -0.00012 -0.00010 1.87738 A21 1.89161 0.00001 0.00038 -0.00015 0.00023 1.89183 A22 1.87439 -0.00002 0.00003 -0.00012 -0.00009 1.87430 D1 -2.89203 -0.00070 0.00073 0.00056 0.00129 -2.89074 D2 1.26823 0.00035 0.00123 0.00025 0.00148 1.26971 D3 -0.76385 0.00035 0.00114 0.00018 0.00132 -0.76254 D4 -0.69821 -0.00069 0.00041 0.00029 0.00070 -0.69751 D5 -2.82114 0.00035 0.00092 -0.00003 0.00089 -2.82024 D6 1.42996 0.00036 0.00083 -0.00010 0.00073 1.43069 D7 3.07144 0.00000 0.00168 0.00030 0.00197 3.07341 D8 -1.15207 -0.00002 0.00147 0.00025 0.00173 -1.15034 D9 0.95035 -0.00001 0.00129 0.00040 0.00169 0.95203 D10 0.89448 0.00004 0.00233 0.00075 0.00308 0.89756 D11 2.95416 0.00003 0.00213 0.00070 0.00283 2.95699 D12 -1.22661 0.00003 0.00194 0.00085 0.00279 -1.22382 D13 0.15708 0.00333 0.00000 0.00000 0.00000 0.15708 D14 2.27788 0.00151 0.00047 -0.00071 -0.00025 2.27764 D15 -1.94195 0.00153 -0.00016 -0.00004 -0.00020 -1.94215 D16 2.27552 0.00165 0.00001 -0.00009 -0.00008 2.27544 D17 -1.88687 -0.00017 0.00048 -0.00080 -0.00033 -1.88719 D18 0.17649 -0.00016 -0.00015 -0.00013 -0.00028 0.17621 D19 -1.99797 0.00169 -0.00067 0.00084 0.00017 -1.99779 D20 0.12284 -0.00014 -0.00020 0.00012 -0.00007 0.12276 D21 2.18619 -0.00012 -0.00082 0.00079 -0.00003 2.18616 D22 2.91031 -0.00081 -0.00141 0.00041 -0.00100 2.90931 D23 0.79912 0.00040 -0.00169 0.00070 -0.00099 0.79813 D24 -1.26602 0.00040 -0.00152 0.00069 -0.00083 -1.26685 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003665 0.001800 NO RMS Displacement 0.001196 0.001200 YES Predicted change in Energy=-2.222602D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.050281 -0.237350 -0.020443 2 6 0 -0.003014 -0.141238 1.429182 3 6 0 1.437513 -0.013368 1.981721 4 8 0 2.364201 0.188013 0.910865 5 1 0 3.204760 0.470645 1.283312 6 6 0 -1.380143 -0.024678 -0.563223 7 1 0 -1.337309 -0.040354 -1.653562 8 1 0 -2.044782 -0.834165 -0.247228 9 1 0 -1.844125 0.926036 -0.246339 10 1 0 0.626957 0.393548 -0.429712 11 1 0 1.483671 0.822906 2.685916 12 1 0 1.709716 -0.925223 2.524217 13 1 0 -0.476902 -1.029729 1.857816 14 1 0 -0.590461 0.723412 1.788822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453577 0.000000 3 C 2.504468 1.548150 0.000000 4 O 2.622592 2.445561 1.430397 0.000000 5 H 3.577195 3.268868 1.960920 0.961840 0.000000 6 C 1.452023 2.424819 3.796847 4.029675 4.967532 7 H 2.088618 3.360630 4.573363 4.508837 5.432931 8 H 2.094196 2.731175 4.215246 4.671741 5.621635 9 H 2.149970 2.708530 4.076258 4.426489 5.295135 10 H 1.012020 2.034292 2.576351 2.203952 3.096039 11 H 3.286568 2.172369 1.094247 2.080680 2.248007 12 H 3.169552 2.178802 1.095389 2.066531 2.392374 13 H 2.082722 1.094401 2.171020 3.232874 4.016941 14 H 2.118561 1.105466 2.166271 3.128496 3.837073 6 7 8 9 10 6 C 0.000000 7 H 1.091294 0.000000 8 H 1.094014 1.763074 0.000000 9 H 1.104334 1.780745 1.771602 0.000000 10 H 2.054553 2.354660 2.945976 2.534446 0.000000 11 H 4.413245 5.247306 4.878443 4.436551 3.259669 12 H 4.459876 5.246065 4.667490 4.871646 3.411337 13 H 2.772616 3.748192 2.632054 3.181476 2.911530 14 H 2.591400 3.604322 2.947304 2.398878 2.552020 11 12 13 14 11 H 0.000000 12 H 1.770084 0.000000 13 H 2.821675 2.288298 0.000000 14 H 2.262012 2.923973 1.758169 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1275661 2.7191599 2.3374065 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.5784908257 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.88D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000082 -0.000042 -0.000079 Rot= 1.000000 -0.000075 0.000000 -0.000048 Ang= -0.01 deg. 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) = -249.770366634 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000218727 -0.003615930 0.000164562 2 6 -0.000526740 0.006097239 -0.000122520 3 6 0.000652938 -0.006047959 -0.000265309 4 8 -0.000410705 0.003563949 0.000262847 5 1 0.000010452 0.000002220 0.000006239 6 6 0.000044066 0.000016816 0.000032976 7 1 -0.000007064 -0.000005773 -0.000008120 8 1 -0.000011403 -0.000002498 0.000004198 9 1 -0.000006546 -0.000000381 -0.000008417 10 1 -0.000004612 0.000012858 0.000008611 11 1 0.000003109 0.000012140 -0.000008520 12 1 -0.000005621 0.000010204 -0.000016128 13 1 0.000008162 -0.000011035 -0.000020111 14 1 0.000035235 -0.000031851 -0.000030308 ------------------------------------------------------------------- Cartesian Forces: Max 0.006097239 RMS 0.001547973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003323802 RMS 0.000716981 Search for a local minimum. Step number 5 out of a maximum of 69 on scan point 2 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.80D-07 DEPred=-2.22D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 6.83D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00186 0.00325 0.00395 0.01736 0.02433 Eigenvalues --- 0.04779 0.05622 0.05975 0.07051 0.07546 Eigenvalues --- 0.10256 0.11307 0.12373 0.12638 0.13753 Eigenvalues --- 0.15683 0.16133 0.16448 0.17203 0.22718 Eigenvalues --- 0.24398 0.27701 0.32758 0.33554 0.33723 Eigenvalues --- 0.34179 0.34504 0.34635 0.34984 0.35348 Eigenvalues --- 0.37300 0.41772 0.43876 0.45808 0.55446 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.24203123D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52259 -0.55731 0.03357 0.00115 Iteration 1 RMS(Cart)= 0.00053001 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74686 0.00004 0.00011 0.00011 0.00022 2.74709 R2 2.74393 -0.00003 -0.00005 -0.00002 -0.00007 2.74386 R3 1.91244 0.00000 0.00005 -0.00002 0.00003 1.91247 R4 2.92558 0.00002 0.00003 0.00003 0.00006 2.92564 R5 2.06812 -0.00000 0.00001 -0.00003 -0.00002 2.06810 R6 2.08903 -0.00005 -0.00000 -0.00015 -0.00016 2.08887 R7 2.70306 0.00004 -0.00009 0.00016 0.00007 2.70313 R8 2.06783 0.00000 0.00001 0.00001 0.00002 2.06785 R9 2.06999 -0.00002 0.00001 -0.00005 -0.00004 2.06994 R10 1.81761 0.00001 -0.00004 0.00005 0.00001 1.81763 R11 2.06225 0.00001 -0.00001 0.00003 0.00002 2.06227 R12 2.06739 0.00001 0.00000 0.00002 0.00002 2.06741 R13 2.08689 -0.00000 -0.00001 0.00000 -0.00001 2.08688 A1 1.97457 -0.00001 -0.00006 -0.00007 -0.00013 1.97444 A2 1.91806 0.00000 -0.00036 0.00013 -0.00023 1.91783 A3 1.95025 0.00000 0.00005 -0.00017 -0.00012 1.95013 A4 1.97322 -0.00003 -0.00001 -0.00006 -0.00007 1.97315 A5 1.89952 -0.00125 -0.00004 -0.00010 -0.00014 1.89938 A6 1.93787 0.00125 -0.00011 0.00006 -0.00006 1.93781 A7 1.90729 -0.00009 -0.00004 0.00007 0.00003 1.90732 A8 1.88993 0.00010 0.00008 -0.00004 0.00004 1.88997 A9 1.85196 0.00002 0.00014 0.00009 0.00023 1.85219 A10 1.92544 0.00002 0.00002 0.00005 0.00007 1.92551 A11 1.90928 -0.00030 0.00005 -0.00007 -0.00002 1.90926 A12 1.91689 0.00030 0.00005 -0.00010 -0.00004 1.91685 A13 1.92502 -0.00130 -0.00019 0.00008 -0.00012 1.92490 A14 1.90390 0.00128 0.00006 -0.00002 0.00004 1.90394 A15 1.88283 0.00001 0.00001 0.00006 0.00007 1.88290 A16 1.89404 -0.00001 -0.00009 0.00010 0.00001 1.89404 A17 1.91286 0.00000 -0.00007 0.00009 0.00002 1.91288 A18 1.91779 0.00000 -0.00000 -0.00003 -0.00004 1.91775 A19 1.98627 0.00001 0.00009 0.00003 0.00012 1.98640 A20 1.87738 -0.00001 -0.00006 -0.00002 -0.00008 1.87730 A21 1.89183 -0.00001 0.00008 -0.00007 0.00002 1.89185 A22 1.87430 -0.00001 -0.00005 -0.00001 -0.00006 1.87424 D1 -2.89074 -0.00068 0.00062 -0.00025 0.00037 -2.89037 D2 1.26971 0.00034 0.00071 -0.00022 0.00048 1.27020 D3 -0.76254 0.00035 0.00063 -0.00031 0.00032 -0.76221 D4 -0.69751 -0.00069 0.00035 -0.00042 -0.00007 -0.69758 D5 -2.82024 0.00034 0.00044 -0.00040 0.00004 -2.82020 D6 1.43069 0.00035 0.00036 -0.00048 -0.00012 1.43057 D7 3.07341 0.00000 0.00091 0.00027 0.00117 3.07458 D8 -1.15034 0.00000 0.00079 0.00028 0.00107 -1.14927 D9 0.95203 0.00000 0.00078 0.00027 0.00105 0.95308 D10 0.89756 0.00001 0.00140 0.00028 0.00168 0.89924 D11 2.95699 0.00001 0.00129 0.00029 0.00158 2.95857 D12 -1.22382 0.00001 0.00128 0.00028 0.00156 -1.22226 D13 0.15708 0.00332 0.00000 0.00000 0.00000 0.15708 D14 2.27764 0.00153 -0.00019 0.00008 -0.00011 2.27752 D15 -1.94215 0.00153 -0.00013 0.00006 -0.00007 -1.94222 D16 2.27544 0.00164 -0.00009 -0.00012 -0.00021 2.27522 D17 -1.88719 -0.00016 -0.00029 -0.00004 -0.00033 -1.88752 D18 0.17621 -0.00016 -0.00022 -0.00007 -0.00028 0.17592 D19 -1.99779 0.00167 0.00009 0.00000 0.00009 -1.99770 D20 0.12276 -0.00013 -0.00010 0.00008 -0.00002 0.12274 D21 2.18616 -0.00013 -0.00003 0.00006 0.00002 2.18618 D22 2.90931 -0.00080 -0.00038 0.00062 0.00024 2.90955 D23 0.79813 0.00041 -0.00033 0.00062 0.00030 0.79842 D24 -1.26685 0.00039 -0.00026 0.00052 0.00026 -1.26659 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001663 0.001800 YES RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-5.407745D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.452 -DE/DX = 0.0 ! ! R3 R(1,10) 1.012 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5481 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0944 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1055 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.4304 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0942 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0954 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9618 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.094 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1043 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.1345 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.8968 -DE/DX = 0.0 ! ! A3 A(6,1,10) 111.7413 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.0572 -DE/DX = 0.0 ! ! A5 A(1,2,13) 108.8345 -DE/DX = -0.0013 ! ! A6 A(1,2,14) 111.0315 -DE/DX = 0.0013 ! ! A7 A(3,2,13) 109.2797 -DE/DX = -0.0001 ! ! A8 A(3,2,14) 108.2852 -DE/DX = 0.0001 ! ! A9 A(13,2,14) 106.1096 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.3194 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.3936 -DE/DX = -0.0003 ! ! A12 A(2,3,12) 109.8297 -DE/DX = 0.0003 ! ! A13 A(4,3,11) 110.2954 -DE/DX = -0.0013 ! ! A14 A(4,3,12) 109.0853 -DE/DX = 0.0013 ! ! A15 A(11,3,12) 107.8783 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.5204 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5987 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.881 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.8051 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.566 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3941 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.3895 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -165.6271 -DE/DX = -0.0007 ! ! D2 D(6,1,2,13) 72.7492 -DE/DX = 0.0003 ! ! D3 D(6,1,2,14) -43.6901 -DE/DX = 0.0004 ! ! D4 D(10,1,2,3) -39.9643 -DE/DX = -0.0007 ! ! D5 D(10,1,2,13) -161.588 -DE/DX = 0.0003 ! ! D6 D(10,1,2,14) 81.9727 -DE/DX = 0.0003 ! ! D7 D(2,1,6,7) 176.0934 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.9096 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.5474 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 51.4262 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 169.4232 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -70.1198 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 9.0001 -DE/DX = 0.0033 ! ! D14 D(1,2,3,11) 130.499 -DE/DX = 0.0015 ! ! D15 D(1,2,3,12) -111.2769 -DE/DX = 0.0015 ! ! D16 D(13,2,3,4) 130.3729 -DE/DX = 0.0016 ! ! D17 D(13,2,3,11) -108.1282 -DE/DX = -0.0002 ! ! D18 D(13,2,3,12) 10.0959 -DE/DX = -0.0002 ! ! D19 D(14,2,3,4) -114.4652 -DE/DX = 0.0017 ! ! D20 D(14,2,3,11) 7.0337 -DE/DX = -0.0001 ! ! D21 D(14,2,3,12) 125.2578 -DE/DX = -0.0001 ! ! D22 D(2,3,4,5) 166.6914 -DE/DX = -0.0008 ! ! D23 D(11,3,4,5) 45.7293 -DE/DX = 0.0004 ! ! D24 D(12,3,4,5) -72.5852 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01710654 RMS(Int)= 0.01630566 Iteration 2 RMS(Cart)= 0.00050333 RMS(Int)= 0.01630404 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.01630404 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.01630404 Iteration 1 RMS(Cart)= 0.01090190 RMS(Int)= 0.01036479 Iteration 2 RMS(Cart)= 0.00694731 RMS(Int)= 0.01150269 Iteration 3 RMS(Cart)= 0.00442432 RMS(Int)= 0.01319088 Iteration 4 RMS(Cart)= 0.00281633 RMS(Int)= 0.01452456 Iteration 5 RMS(Cart)= 0.00179222 RMS(Int)= 0.01544978 Iteration 6 RMS(Cart)= 0.00114028 RMS(Int)= 0.01606369 Iteration 7 RMS(Cart)= 0.00072541 RMS(Int)= 0.01646320 Iteration 8 RMS(Cart)= 0.00046144 RMS(Int)= 0.01672069 Iteration 9 RMS(Cart)= 0.00029351 RMS(Int)= 0.01688576 Iteration 10 RMS(Cart)= 0.00018669 RMS(Int)= 0.01699126 Iteration 11 RMS(Cart)= 0.00011875 RMS(Int)= 0.01705856 Iteration 12 RMS(Cart)= 0.00007553 RMS(Int)= 0.01710144 Iteration 13 RMS(Cart)= 0.00004804 RMS(Int)= 0.01712875 Iteration 14 RMS(Cart)= 0.00003055 RMS(Int)= 0.01714613 Iteration 15 RMS(Cart)= 0.00001943 RMS(Int)= 0.01715719 Iteration 16 RMS(Cart)= 0.00001236 RMS(Int)= 0.01716423 Iteration 17 RMS(Cart)= 0.00000786 RMS(Int)= 0.01716871 Iteration 18 RMS(Cart)= 0.00000500 RMS(Int)= 0.01717156 Iteration 19 RMS(Cart)= 0.00000318 RMS(Int)= 0.01717337 Iteration 20 RMS(Cart)= 0.00000202 RMS(Int)= 0.01717452 Iteration 21 RMS(Cart)= 0.00000129 RMS(Int)= 0.01717525 Iteration 22 RMS(Cart)= 0.00000082 RMS(Int)= 0.01717572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.057854 -0.258955 -0.016806 2 6 0 -0.003481 -0.112301 1.428532 3 6 0 1.443893 -0.048599 1.974700 4 8 0 2.359245 0.266790 0.921134 5 1 0 3.194535 0.538193 1.313346 6 6 0 -1.383464 -0.030838 -0.563624 7 1 0 -1.344902 -0.087788 -1.652829 8 1 0 -2.068339 -0.810195 -0.216296 9 1 0 -1.820965 0.942991 -0.280780 10 1 0 0.634230 0.339291 -0.449832 11 1 0 1.506199 0.767250 2.701346 12 1 0 1.702883 -0.979450 2.490822 13 1 0 -0.496720 -1.002810 1.830403 14 1 0 -0.565459 0.754877 1.821228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453777 0.000000 3 C 2.503116 1.548305 0.000000 4 O 2.645469 2.446147 1.430853 0.000000 5 H 3.603163 3.265535 1.961240 0.961873 0.000000 6 C 1.451995 2.424804 3.799651 4.037445 4.980451 7 H 2.088627 3.360774 4.575793 4.524568 5.458621 8 H 2.094210 2.730597 4.209070 4.696504 5.644095 9 H 2.150098 2.708993 4.090201 4.401819 5.278290 10 H 1.012122 2.034420 2.585414 2.204650 3.115047 11 H 3.299653 2.161666 1.094306 2.036492 2.197610 12 H 3.147618 2.189083 1.095418 2.108992 2.432019 13 H 2.039144 1.094437 2.167330 3.255026 4.033287 14 H 2.159604 1.105454 2.169475 3.098757 3.800323 6 7 8 9 10 6 C 0.000000 7 H 1.091374 0.000000 8 H 1.094115 1.763196 0.000000 9 H 1.104424 1.780915 1.771726 0.000000 10 H 2.054516 2.355114 2.946140 2.533973 0.000000 11 H 4.432508 5.274344 4.876299 4.471464 3.297484 12 H 4.444664 5.220526 4.645347 4.878018 3.395370 13 H 2.731741 3.699944 2.587676 3.161782 2.877457 14 H 2.640833 3.658782 2.976509 2.455631 2.601861 11 12 13 14 11 H 0.000000 12 H 1.770301 0.000000 13 H 2.811288 2.296726 0.000000 14 H 2.250895 2.932852 1.759055 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1465721 2.7048387 2.3329346 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4436525434 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.06D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.004004 0.015784 0.002998 Rot= 0.999969 -0.004037 -0.000190 -0.006758 Ang= -0.90 deg. 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) = -249.770317454 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001539013 0.002649889 0.000304453 2 6 0.001035142 -0.006540114 0.000867637 3 6 -0.001860508 0.008085649 0.001600225 4 8 0.000196761 -0.003850346 -0.001371504 5 1 -0.000220870 -0.000265464 -0.000188423 6 6 -0.000476560 0.000434601 -0.000268837 7 1 -0.000038864 -0.000005671 0.000034302 8 1 0.000015390 -0.000068484 0.000067696 9 1 0.000125422 -0.000336835 -0.000241019 10 1 -0.000332173 0.000841823 -0.000567858 11 1 -0.002933289 -0.002873041 0.004391568 12 1 0.003079368 -0.001028798 -0.004730732 13 1 -0.000294844 0.001552378 0.005473193 14 1 0.000166014 0.001404412 -0.005370699 ------------------------------------------------------------------- Cartesian Forces: Max 0.008085649 RMS 0.002566133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004581643 RMS 0.001645948 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 3 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00186 0.00325 0.00395 0.01735 0.02434 Eigenvalues --- 0.04681 0.05672 0.06009 0.07050 0.07547 Eigenvalues --- 0.10289 0.11297 0.12398 0.12635 0.13797 Eigenvalues --- 0.15681 0.16133 0.16449 0.17205 0.22631 Eigenvalues --- 0.24427 0.27703 0.32755 0.33551 0.33722 Eigenvalues --- 0.34178 0.34505 0.34635 0.34980 0.35342 Eigenvalues --- 0.37275 0.41779 0.43896 0.45797 0.55447 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.22570120D-03 EMin= 1.86422007D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03801638 RMS(Int)= 0.00147362 Iteration 2 RMS(Cart)= 0.00155387 RMS(Int)= 0.00038203 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00038203 Iteration 1 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000498 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000548 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74724 0.00029 0.00000 -0.00055 -0.00055 2.74669 R2 2.74387 0.00050 0.00000 0.00092 0.00092 2.74479 R3 1.91263 0.00051 0.00000 0.00024 0.00024 1.91287 R4 2.92587 -0.00173 0.00000 -0.00674 -0.00674 2.91913 R5 2.06819 0.00088 0.00000 -0.00013 -0.00013 2.06806 R6 2.08900 -0.00089 0.00000 0.00213 0.00213 2.09113 R7 2.70392 0.00022 0.00000 -0.00116 -0.00116 2.70276 R8 2.06794 0.00061 0.00000 -0.00061 -0.00061 2.06733 R9 2.07004 -0.00063 0.00000 0.00072 0.00072 2.07076 R10 1.81768 -0.00034 0.00000 -0.00059 -0.00059 1.81709 R11 2.06240 -0.00003 0.00000 -0.00042 -0.00042 2.06198 R12 2.06758 0.00006 0.00000 -0.00066 -0.00066 2.06692 R13 2.08706 -0.00041 0.00000 -0.00020 -0.00020 2.08686 A1 1.97437 0.00038 0.00000 0.00105 0.00105 1.97542 A2 1.91788 0.00022 0.00000 -0.00442 -0.00442 1.91345 A3 1.95012 -0.00053 0.00000 -0.00196 -0.00197 1.94815 A4 1.97123 -0.00158 0.00000 -0.00214 -0.00280 1.96843 A5 1.84017 0.00432 0.00000 0.05973 0.05992 1.90009 A6 1.99686 -0.00339 0.00000 -0.05441 -0.05437 1.94249 A7 1.90207 -0.00205 0.00000 -0.00311 -0.00369 1.89838 A8 1.89404 0.00302 0.00000 0.00433 0.00351 1.89755 A9 1.85327 -0.00030 0.00000 -0.00114 -0.00039 1.85288 A10 1.92554 -0.00180 0.00000 -0.00611 -0.00704 1.91851 A11 1.89456 -0.00097 0.00000 0.01206 0.01153 1.90609 A12 1.93078 0.00176 0.00000 -0.00808 -0.00906 1.92173 A13 1.86312 0.00458 0.00000 0.06307 0.06297 1.92609 A14 1.96382 -0.00319 0.00000 -0.05764 -0.05814 1.90568 A15 1.88306 -0.00020 0.00000 0.00181 0.00246 1.88551 A16 1.89388 0.00009 0.00000 0.00472 0.00472 1.89859 A17 1.91282 0.00002 0.00000 0.00039 0.00039 1.91321 A18 1.91773 -0.00014 0.00000 0.00002 0.00001 1.91775 A19 1.98639 0.00016 0.00000 -0.00192 -0.00192 1.98447 A20 1.87734 0.00002 0.00000 0.00045 0.00045 1.87779 A21 1.89188 -0.00010 0.00000 0.00056 0.00056 1.89244 A22 1.87425 0.00002 0.00000 0.00064 0.00064 1.87489 D1 -2.92291 -0.00038 0.00000 0.00780 0.00771 -2.91521 D2 1.28509 0.00024 0.00000 -0.02523 -0.02581 1.25928 D3 -0.74449 -0.00037 0.00000 -0.03327 -0.03260 -0.77709 D4 -0.73015 -0.00062 0.00000 0.00252 0.00244 -0.72772 D5 -2.80533 -0.00001 0.00000 -0.03050 -0.03108 -2.83642 D6 1.44827 -0.00062 0.00000 -0.03855 -0.03787 1.41040 D7 3.07458 0.00014 0.00000 -0.00537 -0.00537 3.06922 D8 -1.14927 0.00010 0.00000 -0.00458 -0.00458 -1.15385 D9 0.95309 0.00014 0.00000 -0.00505 -0.00505 0.94804 D10 0.89924 -0.00003 0.00000 0.00129 0.00129 0.90053 D11 2.95857 -0.00007 0.00000 0.00207 0.00207 2.96065 D12 -1.22226 -0.00003 0.00000 0.00160 0.00160 -1.22066 D13 0.31415 -0.00358 0.00000 0.00000 0.00001 0.31416 D14 2.34999 0.00036 0.00000 0.07960 0.07962 2.42961 D15 -1.87023 0.00055 0.00000 0.08442 0.08428 -1.78595 D16 2.35306 -0.00050 0.00000 0.07079 0.07078 2.42384 D17 -1.89429 0.00345 0.00000 0.15039 0.15039 -1.74390 D18 0.16867 0.00363 0.00000 0.15521 0.15505 0.32372 D19 -1.91917 -0.00032 0.00000 0.07012 0.07023 -1.84895 D20 0.11666 0.00363 0.00000 0.14972 0.14984 0.26650 D21 2.17963 0.00381 0.00000 0.15454 0.15449 2.33412 D22 2.87140 0.00074 0.00000 0.03329 0.03302 2.90442 D23 0.81610 0.00022 0.00000 -0.01422 -0.01509 0.80101 D24 -1.24633 -0.00063 0.00000 -0.02378 -0.02264 -1.26897 Item Value Threshold Converged? Maximum Force 0.003663 0.000450 NO RMS Force 0.001466 0.000300 NO Maximum Displacement 0.136573 0.001800 NO RMS Displacement 0.038147 0.001200 NO Predicted change in Energy=-1.833704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.054432 -0.263141 -0.010932 2 6 0 -0.005010 -0.113570 1.433991 3 6 0 1.438576 -0.036894 1.978409 4 8 0 2.342910 0.284517 0.918001 5 1 0 3.189053 0.537070 1.298603 6 6 0 -1.378365 -0.037709 -0.564175 7 1 0 -1.334425 -0.091525 -1.653113 8 1 0 -2.062515 -0.819467 -0.221944 9 1 0 -1.818521 0.934461 -0.280164 10 1 0 0.636423 0.340188 -0.439137 11 1 0 1.487265 0.723279 2.763628 12 1 0 1.726741 -0.998150 2.418550 13 1 0 -0.510559 -0.967345 1.895650 14 1 0 -0.557340 0.786741 1.763976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453485 0.000000 3 C 2.497546 1.544735 0.000000 4 O 2.628706 2.436688 1.430241 0.000000 5 H 3.588233 3.262469 1.963605 0.961560 0.000000 6 C 1.452479 2.425805 3.794718 4.018528 4.966047 7 H 2.089161 3.361256 4.569515 4.502758 5.437795 8 H 2.094379 2.733815 4.208516 4.682524 5.633048 9 H 2.149127 2.706570 4.080853 4.378988 5.265569 10 H 1.012248 2.031242 2.574911 2.181060 3.094257 11 H 3.323858 2.166825 1.093985 2.081100 2.253233 12 H 3.100839 2.179633 1.095800 2.067982 2.397820 13 H 2.083030 1.094368 2.161415 3.265769 4.038176 14 H 2.122609 1.106580 2.169801 3.062574 3.783434 6 7 8 9 10 6 C 0.000000 7 H 1.091152 0.000000 8 H 1.093768 1.763025 0.000000 9 H 1.104316 1.781007 1.771775 0.000000 10 H 2.053731 2.354646 2.945546 2.530846 0.000000 11 H 4.457040 5.304096 4.888215 4.498609 3.335925 12 H 4.411437 5.174084 4.621970 4.856637 3.338611 13 H 2.769124 3.746937 2.629571 3.172034 2.911433 14 H 2.602707 3.612715 2.964681 2.406430 2.545229 11 12 13 14 11 H 0.000000 12 H 1.771933 0.000000 13 H 2.757335 2.297800 0.000000 14 H 2.276783 2.971755 1.759642 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1074433 2.7244035 2.3462278 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.7119424138 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.90D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.004081 0.001170 0.002169 Rot= 0.999998 0.000073 0.000208 -0.002204 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.772131218 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000312101 -0.004248409 0.000496489 2 6 -0.000207969 0.006252851 0.000028530 3 6 0.000226324 -0.006169427 -0.001109069 4 8 -0.000402072 0.004242584 0.000631527 5 1 0.000118039 -0.000032574 0.000138021 6 6 0.000197058 0.000089432 0.000374490 7 1 0.000010944 0.000021222 -0.000059876 8 1 -0.000128342 -0.000066572 0.000001686 9 1 -0.000033222 -0.000054234 -0.000112329 10 1 -0.000222641 0.000081189 0.000057157 11 1 -0.000123546 -0.000262352 0.000565733 12 1 0.000028778 -0.000082149 -0.000676447 13 1 -0.000414248 0.000244272 0.000449468 14 1 0.000638797 -0.000015834 -0.000785381 ------------------------------------------------------------------- Cartesian Forces: Max 0.006252851 RMS 0.001676790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003862599 RMS 0.000859802 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 3 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.81D-03 DEPred=-1.83D-03 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 1.9224D+00 1.1095D+00 Trust test= 9.89D-01 RLast= 3.70D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00325 0.00395 0.01738 0.02451 Eigenvalues --- 0.04824 0.05634 0.05977 0.07062 0.07546 Eigenvalues --- 0.10221 0.11289 0.12494 0.12588 0.13770 Eigenvalues --- 0.15685 0.16131 0.16449 0.17203 0.22720 Eigenvalues --- 0.24445 0.27730 0.32748 0.33553 0.33718 Eigenvalues --- 0.34180 0.34502 0.34625 0.34975 0.35316 Eigenvalues --- 0.37335 0.41773 0.43859 0.45810 0.55453 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.70622053D-05 EMin= 1.86586095D-03 Quartic linear search produced a step of 0.13791. Iteration 1 RMS(Cart)= 0.00926962 RMS(Int)= 0.00008815 Iteration 2 RMS(Cart)= 0.00007974 RMS(Int)= 0.00006221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006221 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74669 -0.00032 -0.00008 -0.00086 -0.00094 2.74575 R2 2.74479 -0.00012 0.00013 -0.00021 -0.00009 2.74470 R3 1.91287 -0.00013 0.00003 -0.00022 -0.00019 1.91268 R4 2.91913 -0.00042 -0.00093 -0.00127 -0.00220 2.91693 R5 2.06806 0.00019 -0.00002 0.00013 0.00011 2.06817 R6 2.09113 -0.00057 0.00029 -0.00121 -0.00092 2.09022 R7 2.70276 0.00019 -0.00016 0.00004 -0.00012 2.70265 R8 2.06733 0.00022 -0.00008 0.00058 0.00050 2.06783 R9 2.07076 -0.00019 0.00010 -0.00019 -0.00009 2.07067 R10 1.81709 0.00015 -0.00008 0.00036 0.00028 1.81736 R11 2.06198 0.00006 -0.00006 0.00016 0.00011 2.06208 R12 2.06692 0.00013 -0.00009 0.00026 0.00017 2.06709 R13 2.08686 -0.00006 -0.00003 -0.00006 -0.00009 2.08677 A1 1.97542 -0.00018 0.00014 -0.00203 -0.00189 1.97353 A2 1.91345 0.00006 -0.00061 -0.00076 -0.00138 1.91208 A3 1.94815 0.00001 -0.00027 -0.00128 -0.00155 1.94659 A4 1.96843 0.00004 -0.00039 0.00097 0.00045 1.96889 A5 1.90009 -0.00140 0.00826 -0.00085 0.00743 1.90752 A6 1.94249 0.00127 -0.00750 -0.00066 -0.00817 1.93432 A7 1.89838 0.00001 -0.00051 0.00565 0.00504 1.90342 A8 1.89755 -0.00001 0.00048 -0.00563 -0.00528 1.89227 A9 1.85288 0.00007 -0.00005 0.00070 0.00078 1.85366 A10 1.91851 0.00049 -0.00097 0.00305 0.00193 1.92044 A11 1.90609 -0.00037 0.00159 0.00171 0.00321 1.90930 A12 1.92173 0.00001 -0.00125 -0.00474 -0.00613 1.91559 A13 1.92609 -0.00154 0.00868 -0.00148 0.00717 1.93326 A14 1.90568 0.00130 -0.00802 0.00152 -0.00658 1.89910 A15 1.88551 0.00010 0.00034 -0.00018 0.00026 1.88578 A16 1.89859 -0.00016 0.00065 -0.00124 -0.00058 1.89801 A17 1.91321 -0.00007 0.00005 -0.00075 -0.00070 1.91251 A18 1.91775 0.00009 0.00000 0.00048 0.00048 1.91823 A19 1.98447 0.00013 -0.00027 0.00091 0.00065 1.98512 A20 1.87779 -0.00002 0.00006 -0.00009 -0.00002 1.87776 A21 1.89244 -0.00007 0.00008 -0.00061 -0.00053 1.89191 A22 1.87489 -0.00006 0.00009 0.00001 0.00010 1.87499 D1 -2.91521 -0.00066 0.00106 -0.00607 -0.00502 -2.92023 D2 1.25928 0.00027 -0.00356 -0.01326 -0.01691 1.24237 D3 -0.77709 0.00030 -0.00450 -0.01322 -0.01761 -0.79470 D4 -0.72772 -0.00074 0.00034 -0.00985 -0.00952 -0.73724 D5 -2.83642 0.00019 -0.00429 -0.01703 -0.02142 -2.85783 D6 1.41040 0.00023 -0.00522 -0.01700 -0.02211 1.38829 D7 3.06922 -0.00003 -0.00074 -0.00018 -0.00092 3.06829 D8 -1.15385 -0.00005 -0.00063 -0.00045 -0.00108 -1.15493 D9 0.94804 0.00002 -0.00070 0.00052 -0.00017 0.94786 D10 0.90053 0.00002 0.00018 0.00340 0.00358 0.90411 D11 2.96065 0.00000 0.00029 0.00313 0.00342 2.96407 D12 -1.22066 0.00007 0.00022 0.00411 0.00433 -1.21633 D13 0.31416 0.00386 0.00000 0.00000 0.00000 0.31416 D14 2.42961 0.00203 0.01098 0.00118 0.01217 2.44178 D15 -1.78595 0.00193 0.01162 -0.00082 0.01078 -1.77518 D16 2.42384 0.00213 0.00976 0.00347 0.01324 2.43707 D17 -1.74390 0.00029 0.02074 0.00465 0.02540 -1.71850 D18 0.32372 0.00020 0.02138 0.00265 0.02401 0.34773 D19 -1.84895 0.00221 0.00968 0.00432 0.01401 -1.83494 D20 0.26650 0.00038 0.02066 0.00549 0.02617 0.29267 D21 2.33412 0.00028 0.02131 0.00349 0.02478 2.35890 D22 2.90442 -0.00072 0.00455 0.01534 0.01987 2.92429 D23 0.80101 0.00041 -0.00208 0.01219 0.00996 0.81097 D24 -1.26897 0.00041 -0.00312 0.01236 0.00941 -1.25956 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.024074 0.001800 NO RMS Displacement 0.009261 0.001200 NO Predicted change in Energy=-4.098384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.052464 -0.260077 -0.012326 2 6 0 -0.004017 -0.111854 1.432270 3 6 0 1.437842 -0.033663 1.977747 4 8 0 2.344805 0.289978 0.920349 5 1 0 3.194820 0.525663 1.303501 6 6 0 -1.378743 -0.042026 -0.562783 7 1 0 -1.335554 -0.093139 -1.651937 8 1 0 -2.057590 -0.828982 -0.221616 9 1 0 -1.825024 0.926697 -0.276745 10 1 0 0.631908 0.351658 -0.438773 11 1 0 1.485343 0.716570 2.772903 12 1 0 1.724836 -1.000651 2.405811 13 1 0 -0.517655 -0.957555 1.899962 14 1 0 -0.548706 0.795837 1.752982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452988 0.000000 3 C 2.496531 1.543572 0.000000 4 O 2.630464 2.437313 1.430180 0.000000 5 H 3.590772 3.264286 1.963269 0.961706 0.000000 6 C 1.452434 2.423836 3.793087 4.021780 4.972199 7 H 2.088663 3.359416 4.568355 4.506492 5.444430 8 H 2.094752 2.732540 4.205684 4.683720 5.634612 9 H 2.149492 2.704697 4.080603 4.384737 5.277958 10 H 1.012147 2.029790 2.576348 2.187472 3.103919 11 H 3.328091 2.168358 1.094249 2.086292 2.262278 12 H 3.091057 2.174092 1.095751 2.063173 2.388635 13 H 2.087995 1.094427 2.164162 3.272561 4.042050 14 H 2.116016 1.106095 2.164478 3.053126 3.780081 6 7 8 9 10 6 C 0.000000 7 H 1.091208 0.000000 8 H 1.093859 1.763128 0.000000 9 H 1.104268 1.780674 1.771873 0.000000 10 H 2.052580 2.353831 2.945245 2.528525 0.000000 11 H 4.461531 5.309642 4.889606 4.505889 3.343109 12 H 4.400422 5.162837 4.608643 4.848946 3.333900 13 H 2.764919 3.745953 2.624695 3.161909 2.916370 14 H 2.598797 3.605951 2.969143 2.401229 2.528822 11 12 13 14 11 H 0.000000 12 H 1.772276 0.000000 13 H 2.752584 2.299240 0.000000 14 H 2.276813 2.970278 1.759816 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1364605 2.7227913 2.3455519 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.7346416633 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.80D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.001379 0.001811 -0.000036 Rot= 1.000000 -0.000100 0.000102 -0.000665 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.772170828 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000039551 -0.005268342 0.000426075 2 6 -0.000226032 0.009050486 -0.000208840 3 6 0.000765204 -0.008892087 -0.000981393 4 8 -0.000717961 0.005233455 0.000813332 5 1 0.000001441 -0.000025119 0.000070617 6 6 0.000125681 -0.000012352 0.000019554 7 1 -0.000055950 0.000007709 -0.000050216 8 1 -0.000036783 -0.000017444 0.000003326 9 1 -0.000001405 -0.000002463 -0.000009440 10 1 -0.000004655 -0.000037579 -0.000000032 11 1 0.000003682 -0.000015026 -0.000019206 12 1 0.000110050 -0.000013569 0.000024804 13 1 0.000035205 0.000036307 -0.000042333 14 1 -0.000038026 -0.000043975 -0.000046248 ------------------------------------------------------------------- Cartesian Forces: Max 0.009050486 RMS 0.002284433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004947045 RMS 0.001068808 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 3 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.96D-05 DEPred=-4.10D-05 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 7.60D-02 DXNew= 1.9224D+00 2.2814D-01 Trust test= 9.66D-01 RLast= 7.60D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00185 0.00328 0.00396 0.01750 0.02470 Eigenvalues --- 0.04825 0.05623 0.05999 0.07059 0.07547 Eigenvalues --- 0.10208 0.11271 0.12493 0.12630 0.13789 Eigenvalues --- 0.15678 0.16137 0.16452 0.17165 0.22762 Eigenvalues --- 0.24570 0.27823 0.32746 0.33557 0.33724 Eigenvalues --- 0.34180 0.34505 0.34618 0.34996 0.35252 Eigenvalues --- 0.37562 0.41779 0.43841 0.45813 0.55444 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.15996742D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01237 -0.01237 Iteration 1 RMS(Cart)= 0.00134696 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74575 0.00016 -0.00001 0.00045 0.00044 2.74619 R2 2.74470 -0.00002 -0.00000 -0.00015 -0.00015 2.74455 R3 1.91268 -0.00003 -0.00000 -0.00008 -0.00008 1.91260 R4 2.91693 -0.00007 -0.00003 -0.00025 -0.00027 2.91666 R5 2.06817 -0.00006 0.00000 -0.00016 -0.00016 2.06801 R6 2.09022 -0.00003 -0.00001 -0.00010 -0.00011 2.09011 R7 2.70265 0.00007 -0.00000 0.00023 0.00022 2.70287 R8 2.06783 -0.00002 0.00001 -0.00005 -0.00004 2.06779 R9 2.07067 0.00005 -0.00000 0.00014 0.00013 2.07080 R10 1.81736 0.00002 0.00000 0.00005 0.00005 1.81741 R11 2.06208 0.00005 0.00000 0.00013 0.00013 2.06221 R12 2.06709 0.00004 0.00000 0.00012 0.00012 2.06722 R13 2.08677 -0.00001 -0.00000 0.00000 0.00000 2.08677 A1 1.97353 0.00004 -0.00002 0.00033 0.00030 1.97383 A2 1.91208 -0.00000 -0.00002 0.00022 0.00020 1.91228 A3 1.94659 -0.00001 -0.00002 0.00032 0.00030 1.94689 A4 1.96889 -0.00007 0.00001 -0.00011 -0.00010 1.96879 A5 1.90752 -0.00186 0.00009 -0.00016 -0.00007 1.90745 A6 1.93432 0.00185 -0.00010 -0.00030 -0.00040 1.93392 A7 1.90342 -0.00014 0.00006 -0.00012 -0.00006 1.90336 A8 1.89227 0.00022 -0.00007 0.00069 0.00062 1.89289 A9 1.85366 -0.00000 0.00001 0.00001 0.00002 1.85368 A10 1.92044 -0.00017 0.00002 -0.00084 -0.00082 1.91962 A11 1.90930 -0.00041 0.00004 0.00012 0.00016 1.90945 A12 1.91559 0.00060 -0.00008 0.00104 0.00096 1.91656 A13 1.93326 -0.00186 0.00009 -0.00005 0.00004 1.93331 A14 1.89910 0.00192 -0.00008 -0.00026 -0.00034 1.89876 A15 1.88578 -0.00005 0.00000 0.00003 0.00003 1.88581 A16 1.89801 -0.00013 -0.00001 -0.00065 -0.00066 1.89735 A17 1.91251 0.00008 -0.00001 0.00047 0.00046 1.91297 A18 1.91823 0.00001 0.00001 0.00017 0.00017 1.91840 A19 1.98512 -0.00001 0.00001 -0.00010 -0.00009 1.98503 A20 1.87776 -0.00004 -0.00000 -0.00020 -0.00021 1.87756 A21 1.89191 -0.00004 -0.00001 -0.00020 -0.00021 1.89171 A22 1.87499 -0.00001 0.00000 -0.00016 -0.00016 1.87483 D1 -2.92023 -0.00105 -0.00006 0.00118 0.00112 -2.91911 D2 1.24237 0.00050 -0.00021 0.00152 0.00131 1.24368 D3 -0.79470 0.00054 -0.00022 0.00177 0.00156 -0.79314 D4 -0.73724 -0.00103 -0.00012 0.00200 0.00189 -0.73536 D5 -2.85783 0.00051 -0.00026 0.00234 0.00208 -2.85576 D6 1.38829 0.00056 -0.00027 0.00260 0.00233 1.39061 D7 3.06829 0.00001 -0.00001 0.00018 0.00017 3.06847 D8 -1.15493 0.00002 -0.00001 0.00031 0.00030 -1.15463 D9 0.94786 0.00001 -0.00000 0.00016 0.00016 0.94802 D10 0.90411 -0.00001 0.00004 -0.00061 -0.00056 0.90354 D11 2.96407 -0.00000 0.00004 -0.00048 -0.00043 2.96363 D12 -1.21633 -0.00001 0.00005 -0.00063 -0.00057 -1.21690 D13 0.31416 0.00495 0.00000 0.00000 0.00000 0.31416 D14 2.44178 0.00226 0.00015 -0.00052 -0.00037 2.44141 D15 -1.77518 0.00231 0.00013 0.00020 0.00033 -1.77485 D16 2.43707 0.00244 0.00016 -0.00036 -0.00020 2.43688 D17 -1.71850 -0.00025 0.00031 -0.00088 -0.00057 -1.71906 D18 0.34773 -0.00020 0.00030 -0.00016 0.00014 0.34787 D19 -1.83494 0.00247 0.00017 -0.00004 0.00013 -1.83481 D20 0.29267 -0.00022 0.00032 -0.00056 -0.00024 0.29244 D21 2.35890 -0.00016 0.00031 0.00016 0.00047 2.35937 D22 2.92429 -0.00121 0.00025 0.00619 0.00643 2.93072 D23 0.81097 0.00064 0.00012 0.00663 0.00675 0.81772 D24 -1.25956 0.00061 0.00012 0.00678 0.00690 -1.25266 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.005775 0.001800 NO RMS Displacement 0.001348 0.001200 NO Predicted change in Energy=-5.495303D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.052502 -0.260138 -0.012033 2 6 0 -0.004157 -0.112182 1.432828 3 6 0 1.437561 -0.032899 1.978109 4 8 0 2.343311 0.291815 0.919841 5 1 0 3.194897 0.522607 1.302554 6 6 0 -1.378440 -0.041740 -0.562957 7 1 0 -1.335349 -0.092806 -1.652185 8 1 0 -2.057850 -0.828389 -0.221997 9 1 0 -1.824479 0.927134 -0.277049 10 1 0 0.632481 0.350881 -0.438419 11 1 0 1.484761 0.717413 2.773178 12 1 0 1.726509 -0.999510 2.405891 13 1 0 -0.516868 -0.958497 1.900232 14 1 0 -0.550077 0.794766 1.753352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453221 0.000000 3 C 2.496516 1.543427 0.000000 4 O 2.629251 2.436591 1.430299 0.000000 5 H 3.589768 3.264028 1.962955 0.961734 0.000000 6 C 1.452352 2.424206 3.793014 4.020122 4.971321 7 H 2.088970 3.360023 4.568551 4.505085 5.443560 8 H 2.094854 2.732956 4.206087 4.682827 5.633898 9 H 2.149360 2.705074 4.080233 4.382539 5.277587 10 H 1.012102 2.030099 2.575859 2.185245 3.102653 11 H 3.328090 2.168328 1.094225 2.086408 2.263901 12 H 3.091587 2.174720 1.095822 2.063083 2.385447 13 H 2.088085 1.094343 2.163929 3.271860 4.040803 14 H 2.115889 1.106038 2.164774 3.052769 3.781815 6 7 8 9 10 6 C 0.000000 7 H 1.091275 0.000000 8 H 1.093924 1.763102 0.000000 9 H 1.104269 1.780597 1.771822 0.000000 10 H 2.052673 2.354239 2.945403 2.528787 0.000000 11 H 4.461393 5.309738 4.889854 4.505434 3.342915 12 H 4.401374 5.163823 4.610472 4.849705 3.333249 13 H 2.765873 3.746866 2.625912 3.163227 2.916293 14 H 2.598310 3.605845 2.968167 2.400864 2.529691 11 12 13 14 11 H 0.000000 12 H 1.772334 0.000000 13 H 2.752676 2.300025 0.000000 14 H 2.277410 2.971208 1.759717 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1306915 2.7240851 2.3463218 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.7445562435 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.78D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000527 0.000632 0.000098 Rot= 1.000000 -0.000088 -0.000006 -0.000198 Ang= -0.02 deg. 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) = -249.772171457 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000067904 -0.005349131 0.000487982 2 6 -0.000319041 0.008965174 -0.000362507 3 6 0.000847235 -0.008855697 -0.001118831 4 8 -0.000629962 0.005260054 0.000968611 5 1 0.000016914 -0.000011179 0.000009803 6 6 0.000045345 -0.000002097 0.000036778 7 1 -0.000007202 0.000001371 -0.000004536 8 1 -0.000003571 -0.000001046 0.000001884 9 1 -0.000011277 0.000006517 -0.000007828 10 1 -0.000013400 -0.000009557 -0.000000306 11 1 0.000009623 0.000005205 -0.000004096 12 1 -0.000000558 0.000007134 0.000008747 13 1 -0.000010732 0.000000331 -0.000019229 14 1 0.000008723 -0.000017078 0.000003528 ------------------------------------------------------------------- Cartesian Forces: Max 0.008965174 RMS 0.002282779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004966124 RMS 0.001071787 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 3 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.30D-07 DEPred=-5.50D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.26D-02 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00133 0.00337 0.00393 0.01763 0.02458 Eigenvalues --- 0.04836 0.05634 0.06075 0.07059 0.07559 Eigenvalues --- 0.10158 0.11281 0.12301 0.12885 0.14092 Eigenvalues --- 0.15597 0.16191 0.16455 0.16960 0.22663 Eigenvalues --- 0.25420 0.28661 0.32542 0.33572 0.33817 Eigenvalues --- 0.34203 0.34511 0.34630 0.34887 0.36097 Eigenvalues --- 0.38403 0.42075 0.43963 0.45908 0.55414 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.15579341D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.86291 -0.83682 -0.02609 Iteration 1 RMS(Cart)= 0.00124952 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74619 0.00004 0.00035 -0.00011 0.00025 2.74644 R2 2.74455 -0.00003 -0.00014 0.00001 -0.00013 2.74442 R3 1.91260 -0.00001 -0.00008 0.00005 -0.00003 1.91257 R4 2.91666 -0.00001 -0.00029 0.00014 -0.00016 2.91650 R5 2.06801 -0.00000 -0.00013 0.00008 -0.00005 2.06796 R6 2.09011 -0.00002 -0.00012 0.00004 -0.00008 2.09003 R7 2.70287 0.00008 0.00019 0.00003 0.00022 2.70309 R8 2.06779 0.00000 -0.00002 0.00006 0.00003 2.06782 R9 2.07080 -0.00000 0.00011 -0.00009 0.00002 2.07082 R10 1.81741 0.00002 0.00005 -0.00000 0.00005 1.81746 R11 2.06221 0.00000 0.00011 -0.00007 0.00004 2.06225 R12 2.06722 0.00000 0.00011 -0.00007 0.00004 2.06725 R13 2.08677 0.00001 -0.00000 0.00002 0.00002 2.08679 A1 1.97383 -0.00002 0.00021 -0.00038 -0.00017 1.97366 A2 1.91228 0.00002 0.00014 0.00002 0.00016 1.91244 A3 1.94689 0.00000 0.00022 -0.00023 -0.00001 1.94688 A4 1.96879 0.00001 -0.00008 0.00023 0.00015 1.96894 A5 1.90745 -0.00190 0.00013 -0.00042 -0.00029 1.90716 A6 1.93392 0.00188 -0.00056 0.00052 -0.00004 1.93387 A7 1.90336 -0.00014 0.00008 0.00008 0.00016 1.90352 A8 1.89289 0.00013 0.00040 -0.00034 0.00006 1.89295 A9 1.85368 0.00001 0.00004 -0.00008 -0.00004 1.85364 A10 1.91962 0.00005 -0.00066 0.00060 -0.00006 1.91956 A11 1.90945 -0.00044 0.00022 -0.00018 0.00004 1.90949 A12 1.91656 0.00044 0.00067 -0.00052 0.00015 1.91670 A13 1.93331 -0.00195 0.00022 -0.00036 -0.00013 1.93318 A14 1.89876 0.00193 -0.00047 0.00056 0.00009 1.89884 A15 1.88581 -0.00001 0.00003 -0.00012 -0.00008 1.88572 A16 1.89735 -0.00001 -0.00059 0.00037 -0.00021 1.89713 A17 1.91297 0.00000 0.00038 -0.00029 0.00009 1.91306 A18 1.91840 -0.00000 0.00016 -0.00017 -0.00000 1.91840 A19 1.98503 0.00002 -0.00006 0.00022 0.00016 1.98519 A20 1.87756 -0.00000 -0.00018 0.00009 -0.00009 1.87747 A21 1.89171 -0.00001 -0.00019 0.00008 -0.00011 1.89160 A22 1.87483 -0.00001 -0.00013 0.00008 -0.00006 1.87477 D1 -2.91911 -0.00102 0.00083 -0.00082 0.00002 -2.91909 D2 1.24368 0.00049 0.00069 -0.00077 -0.00008 1.24360 D3 -0.79314 0.00053 0.00088 -0.00071 0.00017 -0.79297 D4 -0.73536 -0.00102 0.00138 -0.00138 0.00000 -0.73535 D5 -2.85576 0.00049 0.00123 -0.00133 -0.00009 -2.85585 D6 1.39061 0.00052 0.00143 -0.00127 0.00016 1.39077 D7 3.06847 0.00001 0.00012 0.00054 0.00066 3.06912 D8 -1.15463 0.00000 0.00023 0.00037 0.00060 -1.15403 D9 0.94802 0.00001 0.00013 0.00049 0.00063 0.94865 D10 0.90354 0.00000 -0.00039 0.00097 0.00058 0.90413 D11 2.96363 -0.00000 -0.00028 0.00081 0.00052 2.96416 D12 -1.21690 0.00000 -0.00038 0.00093 0.00055 -1.21634 D13 0.31416 0.00497 0.00000 0.00000 0.00000 0.31416 D14 2.44141 0.00229 -0.00000 -0.00017 -0.00017 2.44124 D15 -1.77485 0.00228 0.00057 -0.00073 -0.00016 -1.77501 D16 2.43688 0.00246 0.00018 -0.00033 -0.00015 2.43672 D17 -1.71906 -0.00021 0.00017 -0.00050 -0.00033 -1.71939 D18 0.34787 -0.00022 0.00074 -0.00106 -0.00032 0.34755 D19 -1.83481 0.00247 0.00048 -0.00057 -0.00009 -1.83490 D20 0.29244 -0.00021 0.00048 -0.00074 -0.00026 0.29217 D21 2.35937 -0.00022 0.00105 -0.00130 -0.00025 2.35912 D22 2.93072 -0.00118 0.00607 0.00072 0.00679 2.93751 D23 0.81772 0.00061 0.00608 0.00078 0.00687 0.82459 D24 -1.25266 0.00059 0.00620 0.00079 0.00699 -1.24567 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.007216 0.001800 NO RMS Displacement 0.001250 0.001200 NO Predicted change in Energy=-1.264242D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.052369 -0.259642 -0.012313 2 6 0 -0.004102 -0.112126 1.432727 3 6 0 1.437409 -0.032128 1.978213 4 8 0 2.343118 0.293537 0.920045 5 1 0 3.196209 0.518789 1.302770 6 6 0 -1.378463 -0.041814 -0.562909 7 1 0 -1.335739 -0.093106 -1.652162 8 1 0 -2.057519 -0.828655 -0.221625 9 1 0 -1.824901 0.926941 -0.277172 10 1 0 0.632187 0.351872 -0.438637 11 1 0 1.484109 0.718076 2.773439 12 1 0 1.726990 -0.998603 2.405902 13 1 0 -0.516432 -0.958956 1.899554 14 1 0 -0.550696 0.794271 1.753512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453352 0.000000 3 C 2.496678 1.543344 0.000000 4 O 2.629383 2.436565 1.430414 0.000000 5 H 3.590078 3.264496 1.962934 0.961760 0.000000 6 C 1.452284 2.424124 3.792959 4.020171 4.972189 7 H 2.088989 3.360083 4.568773 4.505521 5.444684 8 H 2.094806 2.732548 4.205743 4.682770 5.633919 9 H 2.149418 2.705314 4.080349 4.382569 5.279617 10 H 1.012087 2.030311 2.576239 2.185568 3.103961 11 H 3.328229 2.168298 1.094244 2.086431 2.265804 12 H 3.091917 2.174763 1.095833 2.063252 2.382852 13 H 2.087972 1.094317 2.163953 3.271880 4.040246 14 H 2.115939 1.105994 2.164714 3.052795 3.783960 6 7 8 9 10 6 C 0.000000 7 H 1.091296 0.000000 8 H 1.093943 1.763076 0.000000 9 H 1.104282 1.780553 1.771810 0.000000 10 H 2.052595 2.354438 2.945379 2.528647 0.000000 11 H 4.461275 5.309943 4.889367 4.505486 3.343248 12 H 4.401492 5.164118 4.610346 4.850004 3.333734 13 H 2.765496 3.746417 2.625134 3.163358 2.916287 14 H 2.598085 3.605876 2.967418 2.401016 2.529910 11 12 13 14 11 H 0.000000 12 H 1.772304 0.000000 13 H 2.752867 2.300197 0.000000 14 H 2.277386 2.971173 1.759633 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1311580 2.7239702 2.3462074 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.7411660701 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.76D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000014 0.000787 -0.000023 Rot= 1.000000 -0.000090 0.000014 -0.000180 Ang= -0.02 deg. 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) = -249.772171622 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000090650 -0.005346826 0.000556437 2 6 -0.000342567 0.008945347 -0.000447607 3 6 0.000928415 -0.008829219 -0.001149175 4 8 -0.000671432 0.005232233 0.001036841 5 1 0.000003061 -0.000005896 -0.000004569 6 6 -0.000010377 -0.000003670 -0.000001267 7 1 0.000001519 0.000001190 0.000004653 8 1 0.000004348 0.000003933 0.000000911 9 1 -0.000001242 0.000002919 0.000001463 10 1 -0.000000937 -0.000002042 0.000003808 11 1 0.000006279 0.000007067 -0.000004389 12 1 -0.000012949 0.000005266 -0.000008025 13 1 -0.000005150 -0.000010164 0.000004418 14 1 0.000010383 -0.000000137 0.000006502 ------------------------------------------------------------------- Cartesian Forces: Max 0.008945347 RMS 0.002279746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004959318 RMS 0.001070199 Search for a local minimum. Step number 5 out of a maximum of 69 on scan point 3 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.65D-07 DEPred=-1.26D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.21D-02 DXMaxT set to 1.14D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00086 0.00336 0.00391 0.01780 0.02452 Eigenvalues --- 0.04832 0.05635 0.06073 0.07057 0.07564 Eigenvalues --- 0.10300 0.11291 0.12445 0.13068 0.14253 Eigenvalues --- 0.15753 0.16215 0.16453 0.17462 0.22718 Eigenvalues --- 0.25440 0.28329 0.33075 0.33800 0.33915 Eigenvalues --- 0.34259 0.34517 0.34632 0.34956 0.36123 Eigenvalues --- 0.40560 0.41952 0.43847 0.45834 0.55435 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.22323082D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45270 -0.33468 -0.11377 -0.00425 Iteration 1 RMS(Cart)= 0.00068546 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74644 -0.00002 0.00016 -0.00013 0.00003 2.74647 R2 2.74442 0.00000 -0.00008 0.00006 -0.00002 2.74440 R3 1.91257 -0.00000 -0.00002 0.00001 -0.00001 1.91255 R4 2.91650 0.00000 -0.00011 0.00006 -0.00006 2.91644 R5 2.06796 0.00001 -0.00004 0.00006 0.00002 2.06798 R6 2.09003 -0.00000 -0.00005 0.00002 -0.00003 2.08999 R7 2.70309 0.00000 0.00012 -0.00009 0.00004 2.70313 R8 2.06782 0.00000 0.00001 0.00001 0.00003 2.06785 R9 2.07082 -0.00001 0.00002 -0.00005 -0.00003 2.07080 R10 1.81746 -0.00000 0.00003 -0.00001 0.00001 1.81748 R11 2.06225 -0.00000 0.00003 -0.00003 0.00001 2.06226 R12 2.06725 -0.00001 0.00003 -0.00003 -0.00000 2.06725 R13 2.08679 0.00000 0.00001 0.00000 0.00001 2.08680 A1 1.97366 -0.00000 -0.00005 0.00000 -0.00005 1.97362 A2 1.91244 -0.00000 0.00009 -0.00003 0.00006 1.91250 A3 1.94688 0.00000 0.00002 0.00000 0.00003 1.94691 A4 1.96894 -0.00001 0.00006 0.00003 0.00008 1.96902 A5 1.90716 -0.00187 -0.00011 0.00005 -0.00005 1.90711 A6 1.93387 0.00188 -0.00010 0.00009 -0.00001 1.93386 A7 1.90352 -0.00015 0.00009 -0.00002 0.00006 1.90358 A8 1.89295 0.00013 0.00008 -0.00017 -0.00009 1.89286 A9 1.85364 0.00001 -0.00001 0.00002 0.00000 1.85364 A10 1.91956 0.00003 -0.00011 0.00008 -0.00004 1.91953 A11 1.90949 -0.00044 0.00005 0.00001 0.00006 1.90955 A12 1.91670 0.00043 0.00015 -0.00020 -0.00004 1.91666 A13 1.93318 -0.00194 -0.00002 -0.00007 -0.00009 1.93309 A14 1.89884 0.00194 -0.00003 0.00010 0.00006 1.89891 A15 1.88572 0.00000 -0.00003 0.00008 0.00004 1.88577 A16 1.89713 0.00001 -0.00018 0.00012 -0.00006 1.89708 A17 1.91306 -0.00000 0.00009 -0.00006 0.00003 1.91309 A18 1.91840 -0.00000 0.00002 -0.00003 -0.00001 1.91839 A19 1.98519 0.00000 0.00006 -0.00003 0.00003 1.98522 A20 1.87747 0.00000 -0.00007 0.00005 -0.00001 1.87746 A21 1.89160 0.00000 -0.00008 0.00005 -0.00003 1.89157 A22 1.87477 0.00000 -0.00004 0.00003 -0.00001 1.87476 D1 -2.91909 -0.00102 0.00012 0.00009 0.00021 -2.91888 D2 1.24360 0.00050 0.00005 0.00006 0.00011 1.24370 D3 -0.79297 0.00052 0.00019 -0.00004 0.00014 -0.79283 D4 -0.73535 -0.00102 0.00018 0.00008 0.00026 -0.73509 D5 -2.85585 0.00050 0.00011 0.00005 0.00016 -2.85569 D6 1.39077 0.00052 0.00025 -0.00006 0.00020 1.39097 D7 3.06912 0.00000 0.00031 -0.00005 0.00027 3.06939 D8 -1.15403 0.00000 0.00030 -0.00004 0.00026 -1.15377 D9 0.94865 0.00000 0.00030 -0.00004 0.00026 0.94891 D10 0.90413 0.00000 0.00021 -0.00002 0.00020 0.90432 D11 2.96416 0.00000 0.00020 -0.00001 0.00019 2.96435 D12 -1.21634 0.00000 0.00020 -0.00001 0.00019 -1.21615 D13 0.31416 0.00496 0.00000 0.00000 0.00000 0.31416 D14 2.44124 0.00228 -0.00007 -0.00002 -0.00009 2.44114 D15 -1.77501 0.00228 0.00001 -0.00004 -0.00003 -1.77504 D16 2.43672 0.00246 -0.00004 0.00007 0.00003 2.43676 D17 -1.71939 -0.00021 -0.00011 0.00005 -0.00006 -1.71945 D18 0.34755 -0.00021 -0.00002 0.00003 0.00001 0.34756 D19 -1.83490 0.00247 0.00004 -0.00001 0.00002 -1.83488 D20 0.29217 -0.00021 -0.00003 -0.00004 -0.00007 0.29210 D21 2.35912 -0.00021 0.00005 -0.00005 -0.00001 2.35911 D22 2.93751 -0.00118 0.00392 0.00007 0.00399 2.94150 D23 0.82459 0.00062 0.00395 0.00005 0.00399 0.82858 D24 -1.24567 0.00057 0.00402 -0.00007 0.00395 -1.24172 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003972 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-2.908369D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.052326 -0.259466 -0.012405 2 6 0 -0.004096 -0.112179 1.432676 3 6 0 1.437317 -0.031644 1.978261 4 8 0 2.342925 0.294611 0.920164 5 1 0 3.196899 0.516687 1.302796 6 6 0 -1.378483 -0.041831 -0.562902 7 1 0 -1.335877 -0.093182 -1.652160 8 1 0 -2.057407 -0.828737 -0.221507 9 1 0 -1.825046 0.926884 -0.277203 10 1 0 0.632106 0.352213 -0.438675 11 1 0 1.483719 0.718504 2.773575 12 1 0 1.727237 -0.998065 2.405807 13 1 0 -0.516157 -0.959288 1.899312 14 1 0 -0.551012 0.793950 1.753606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453368 0.000000 3 C 2.496735 1.543314 0.000000 4 O 2.629432 2.436525 1.430433 0.000000 5 H 3.590213 3.264768 1.962919 0.961768 0.000000 6 C 1.452276 2.424092 3.792933 4.020143 4.972614 7 H 2.089007 3.360091 4.568845 4.505643 5.445160 8 H 2.094790 2.732374 4.205643 4.682761 5.633951 9 H 2.149437 2.705401 4.080307 4.382401 5.280586 10 H 1.012079 2.030361 2.576293 2.185557 3.104502 11 H 3.328294 2.168326 1.094258 2.086397 2.266916 12 H 3.091945 2.174693 1.095819 2.063303 2.381389 13 H 2.087954 1.094326 2.163981 3.271902 4.039940 14 H 2.115932 1.105977 2.164608 3.052677 3.785095 6 7 8 9 10 6 C 0.000000 7 H 1.091299 0.000000 8 H 1.093942 1.763069 0.000000 9 H 1.104288 1.780541 1.771806 0.000000 10 H 2.052601 2.354545 2.945384 2.528620 0.000000 11 H 4.461209 5.309998 4.889176 4.505396 3.343346 12 H 4.401490 5.164163 4.610313 4.850019 3.333713 13 H 2.765471 3.746336 2.624951 3.163550 2.916286 14 H 2.597970 3.605864 2.967054 2.401045 2.530019 11 12 13 14 11 H 0.000000 12 H 1.772333 0.000000 13 H 2.752966 2.300186 0.000000 14 H 2.277314 2.971044 1.759628 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1314216 2.7239546 2.3461962 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.7409822988 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.74D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000052 0.000435 0.000000 Rot= 1.000000 -0.000055 0.000008 -0.000114 Ang= -0.01 deg. 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) = -249.772171656 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000094568 -0.005352589 0.000564576 2 6 -0.000356003 0.008952785 -0.000454317 3 6 0.000956065 -0.008823811 -0.001163524 4 8 -0.000683718 0.005221159 0.001050076 5 1 -0.000001354 -0.000002377 -0.000007763 6 6 -0.000018091 0.000001580 -0.000008313 7 1 0.000004610 0.000000450 0.000006015 8 1 0.000004700 0.000002908 0.000000761 9 1 0.000001818 -0.000000055 0.000003776 10 1 0.000000800 0.000001826 0.000001362 11 1 0.000000144 0.000000940 -0.000002540 12 1 -0.000006894 -0.000001173 -0.000003614 13 1 0.000002175 -0.000005132 0.000007571 14 1 0.000001179 0.000003490 0.000005936 ------------------------------------------------------------------- Cartesian Forces: Max 0.008952785 RMS 0.002280467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004959023 RMS 0.001070129 Search for a local minimum. Step number 6 out of a maximum of 69 on scan point 3 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.34D-08 DEPred=-2.91D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.93D-03 DXMaxT set to 1.14D+00 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00069 0.00337 0.00393 0.01777 0.02455 Eigenvalues --- 0.04837 0.05634 0.06103 0.07057 0.07568 Eigenvalues --- 0.10268 0.11295 0.12804 0.12892 0.13949 Eigenvalues --- 0.15757 0.16312 0.16461 0.17510 0.22797 Eigenvalues --- 0.25339 0.28695 0.33267 0.33719 0.33903 Eigenvalues --- 0.34277 0.34515 0.34640 0.35279 0.35976 Eigenvalues --- 0.38425 0.43096 0.44266 0.45762 0.55582 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-7.28137205D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.38146 -0.38146 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026571 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74647 -0.00002 0.00001 -0.00006 -0.00005 2.74642 R2 2.74440 0.00000 -0.00001 0.00002 0.00001 2.74442 R3 1.91255 0.00000 -0.00001 0.00000 -0.00000 1.91255 R4 2.91644 0.00001 -0.00002 0.00005 0.00003 2.91647 R5 2.06798 0.00001 0.00001 0.00001 0.00002 2.06799 R6 2.08999 0.00000 -0.00001 0.00002 0.00001 2.09000 R7 2.70313 -0.00002 0.00001 -0.00005 -0.00004 2.70309 R8 2.06785 -0.00000 0.00001 -0.00000 0.00001 2.06785 R9 2.07080 -0.00000 -0.00001 -0.00000 -0.00001 2.07079 R10 1.81748 -0.00000 0.00001 -0.00001 -0.00000 1.81747 R11 2.06226 -0.00001 0.00000 -0.00001 -0.00001 2.06225 R12 2.06725 -0.00000 -0.00000 -0.00001 -0.00001 2.06724 R13 2.08680 -0.00000 0.00000 -0.00001 -0.00000 2.08680 A1 1.97362 0.00000 -0.00002 0.00002 0.00000 1.97362 A2 1.91250 -0.00000 0.00002 -0.00001 0.00002 1.91251 A3 1.94691 -0.00000 0.00001 -0.00001 -0.00000 1.94691 A4 1.96902 -0.00002 0.00003 -0.00000 0.00003 1.96905 A5 1.90711 -0.00187 -0.00002 0.00005 0.00003 1.90713 A6 1.93386 0.00188 -0.00000 0.00003 0.00002 1.93389 A7 1.90358 -0.00015 0.00002 -0.00006 -0.00003 1.90355 A8 1.89286 0.00014 -0.00003 -0.00001 -0.00005 1.89281 A9 1.85364 0.00001 0.00000 -0.00001 -0.00001 1.85363 A10 1.91953 0.00002 -0.00001 0.00002 0.00000 1.91953 A11 1.90955 -0.00045 0.00002 -0.00003 -0.00000 1.90955 A12 1.91666 0.00044 -0.00002 -0.00004 -0.00006 1.91660 A13 1.93309 -0.00193 -0.00003 0.00001 -0.00002 1.93307 A14 1.89891 0.00194 0.00002 0.00002 0.00005 1.89895 A15 1.88577 -0.00000 0.00002 0.00002 0.00003 1.88580 A16 1.89708 0.00001 -0.00002 0.00005 0.00003 1.89711 A17 1.91309 -0.00001 0.00001 -0.00004 -0.00003 1.91306 A18 1.91839 -0.00000 -0.00000 -0.00001 -0.00002 1.91837 A19 1.98522 -0.00000 0.00001 -0.00002 -0.00001 1.98521 A20 1.87746 0.00000 -0.00001 0.00003 0.00002 1.87748 A21 1.89157 0.00001 -0.00001 0.00003 0.00002 1.89159 A22 1.87476 0.00000 -0.00001 0.00002 0.00002 1.87478 D1 -2.91888 -0.00102 0.00008 0.00001 0.00009 -2.91880 D2 1.24370 0.00051 0.00004 0.00005 0.00009 1.24379 D3 -0.79283 0.00052 0.00006 0.00001 0.00007 -0.79276 D4 -0.73509 -0.00102 0.00010 -0.00000 0.00010 -0.73500 D5 -2.85569 0.00051 0.00006 0.00004 0.00010 -2.85559 D6 1.39097 0.00052 0.00007 0.00000 0.00008 1.39104 D7 3.06939 -0.00000 0.00010 -0.00006 0.00004 3.06943 D8 -1.15377 -0.00000 0.00010 -0.00006 0.00004 -1.15373 D9 0.94891 -0.00000 0.00010 -0.00006 0.00004 0.94895 D10 0.90432 0.00000 0.00008 -0.00006 0.00002 0.90434 D11 2.96435 -0.00000 0.00007 -0.00006 0.00002 2.96436 D12 -1.21615 0.00000 0.00007 -0.00006 0.00002 -1.21614 D13 0.31416 0.00496 0.00000 0.00000 0.00000 0.31416 D14 2.44114 0.00229 -0.00004 0.00002 -0.00002 2.44112 D15 -1.77504 0.00228 -0.00001 -0.00001 -0.00002 -1.77506 D16 2.43676 0.00246 0.00001 0.00002 0.00003 2.43679 D17 -1.71945 -0.00021 -0.00002 0.00003 0.00001 -1.71944 D18 0.34756 -0.00021 0.00000 0.00001 0.00001 0.34757 D19 -1.83488 0.00247 0.00001 -0.00002 -0.00002 -1.83489 D20 0.29210 -0.00020 -0.00003 -0.00001 -0.00004 0.29207 D21 2.35911 -0.00021 -0.00000 -0.00004 -0.00004 2.35907 D22 2.94150 -0.00119 0.00152 0.00001 0.00154 2.94304 D23 0.82858 0.00062 0.00152 0.00003 0.00155 0.83013 D24 -1.24172 0.00057 0.00151 -0.00002 0.00149 -1.24023 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001549 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-6.483178D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4534 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4523 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0121 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5433 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0943 -DE/DX = 0.0 ! ! R6 R(2,14) 1.106 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4304 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0943 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0958 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9618 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0939 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1043 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.0799 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.578 -DE/DX = 0.0 ! ! A3 A(6,1,10) 111.5499 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.8165 -DE/DX = 0.0 ! ! A5 A(1,2,13) 109.2692 -DE/DX = -0.0019 ! ! A6 A(1,2,14) 110.8022 -DE/DX = 0.0019 ! ! A7 A(3,2,13) 109.0673 -DE/DX = -0.0002 ! ! A8 A(3,2,14) 108.4528 -DE/DX = 0.0001 ! ! A9 A(13,2,14) 106.2057 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.9807 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.4094 -DE/DX = -0.0004 ! ! A12 A(2,3,12) 109.8164 -DE/DX = 0.0004 ! ! A13 A(4,3,11) 110.7578 -DE/DX = -0.0019 ! ! A14 A(4,3,12) 108.7993 -DE/DX = 0.0019 ! ! A15 A(11,3,12) 108.0466 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.6946 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.6119 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.9154 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.7447 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.5703 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3789 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.4158 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -167.2398 -DE/DX = -0.001 ! ! D2 D(6,1,2,13) 71.259 -DE/DX = 0.0005 ! ! D3 D(6,1,2,14) -45.4255 -DE/DX = 0.0005 ! ! D4 D(10,1,2,3) -42.1177 -DE/DX = -0.001 ! ! D5 D(10,1,2,13) -163.619 -DE/DX = 0.0005 ! ! D6 D(10,1,2,14) 79.6965 -DE/DX = 0.0005 ! ! D7 D(2,1,6,7) 175.863 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -66.1063 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.3685 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 51.814 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 169.8447 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -69.6805 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 18.0003 -DE/DX = 0.005 ! ! D14 D(1,2,3,11) 139.8673 -DE/DX = 0.0023 ! ! D15 D(1,2,3,12) -101.7021 -DE/DX = 0.0023 ! ! D16 D(13,2,3,4) 139.6158 -DE/DX = 0.0025 ! ! D17 D(13,2,3,11) -98.5172 -DE/DX = -0.0002 ! ! D18 D(13,2,3,12) 19.9134 -DE/DX = -0.0002 ! ! D19 D(14,2,3,4) -105.1306 -DE/DX = 0.0025 ! ! D20 D(14,2,3,11) 16.7364 -DE/DX = -0.0002 ! ! D21 D(14,2,3,12) 135.167 -DE/DX = -0.0002 ! ! D22 D(2,3,4,5) 168.5356 -DE/DX = -0.0012 ! ! D23 D(11,3,4,5) 47.4743 -DE/DX = 0.0006 ! ! D24 D(12,3,4,5) -71.1451 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01732722 RMS(Int)= 0.01631028 Iteration 2 RMS(Cart)= 0.00049819 RMS(Int)= 0.01630865 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.01630865 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.01630865 Iteration 1 RMS(Cart)= 0.01107567 RMS(Int)= 0.01037381 Iteration 2 RMS(Cart)= 0.00707229 RMS(Int)= 0.01151217 Iteration 3 RMS(Cart)= 0.00451040 RMS(Int)= 0.01320233 Iteration 4 RMS(Cart)= 0.00287425 RMS(Int)= 0.01453846 Iteration 5 RMS(Cart)= 0.00183069 RMS(Int)= 0.01546595 Iteration 6 RMS(Cart)= 0.00116563 RMS(Int)= 0.01608171 Iteration 7 RMS(Cart)= 0.00074203 RMS(Int)= 0.01648267 Iteration 8 RMS(Cart)= 0.00047230 RMS(Int)= 0.01674122 Iteration 9 RMS(Cart)= 0.00030060 RMS(Int)= 0.01690706 Iteration 10 RMS(Cart)= 0.00019130 RMS(Int)= 0.01701311 Iteration 11 RMS(Cart)= 0.00012174 RMS(Int)= 0.01708080 Iteration 12 RMS(Cart)= 0.00007748 RMS(Int)= 0.01712396 Iteration 13 RMS(Cart)= 0.00004930 RMS(Int)= 0.01715145 Iteration 14 RMS(Cart)= 0.00003138 RMS(Int)= 0.01716896 Iteration 15 RMS(Cart)= 0.00001997 RMS(Int)= 0.01718011 Iteration 16 RMS(Cart)= 0.00001271 RMS(Int)= 0.01718721 Iteration 17 RMS(Cart)= 0.00000809 RMS(Int)= 0.01719172 Iteration 18 RMS(Cart)= 0.00000515 RMS(Int)= 0.01719460 Iteration 19 RMS(Cart)= 0.00000327 RMS(Int)= 0.01719643 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.01719759 Iteration 21 RMS(Cart)= 0.00000133 RMS(Int)= 0.01719833 Iteration 22 RMS(Cart)= 0.00000084 RMS(Int)= 0.01719880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.061690 -0.280508 -0.010951 2 6 0 -0.001193 -0.082352 1.427633 3 6 0 1.444861 -0.065267 1.966959 4 8 0 2.343501 0.372736 0.943283 5 1 0 3.191681 0.580859 1.346179 6 6 0 -1.385087 -0.048698 -0.562337 7 1 0 -1.350199 -0.140534 -1.649271 8 1 0 -2.081975 -0.804988 -0.189141 9 1 0 -1.804944 0.941033 -0.309743 10 1 0 0.635719 0.297505 -0.462617 11 1 0 1.504178 0.661834 2.782627 12 1 0 1.718900 -1.047881 2.367323 13 1 0 -0.531591 -0.931741 1.869078 14 1 0 -0.522362 0.826457 1.782321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453427 0.000000 3 C 2.495628 1.543450 0.000000 4 O 2.668752 2.437067 1.430844 0.000000 5 H 3.628798 3.262044 1.963219 0.961795 0.000000 6 C 1.452289 2.424103 3.795553 4.043127 4.998558 7 H 2.089004 3.360140 4.571121 4.541828 5.488333 8 H 2.094847 2.732364 4.199349 4.717442 5.664735 9 H 2.149505 2.705422 4.093561 4.370656 5.276178 10 H 1.012166 2.030516 2.586341 2.213309 3.144038 11 H 3.338268 2.157769 1.094307 2.042359 2.217568 12 H 3.068477 2.184945 1.095865 2.106222 2.421698 13 H 2.044363 1.094375 2.160260 3.290123 4.052671 14 H 2.157178 1.106053 2.167770 3.020434 3.747620 6 7 8 9 10 6 C 0.000000 7 H 1.091364 0.000000 8 H 1.094030 1.763229 0.000000 9 H 1.104379 1.780707 1.771971 0.000000 10 H 2.052671 2.354547 2.945528 2.528701 0.000000 11 H 4.476773 5.332259 4.882977 4.537730 3.379137 12 H 4.383607 5.135725 4.587064 4.851797 3.315405 13 H 2.723968 3.697960 2.579927 3.142606 2.882787 14 H 2.647190 3.660083 2.996776 2.456599 2.580831 11 12 13 14 11 H 0.000000 12 H 1.772486 0.000000 13 H 2.741972 2.307909 0.000000 14 H 2.265960 2.979702 1.760361 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2120409 2.6937071 2.3360305 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4821777051 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.85D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.001242 0.016742 0.003979 Rot= 0.999969 -0.004171 0.000115 -0.006717 Ang= -0.91 deg. 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) = -249.772757544 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001915850 0.001180417 0.000707713 2 6 0.001118535 -0.003842437 0.001128144 3 6 -0.002025404 0.005213395 0.002016944 4 8 -0.000532315 -0.002245635 -0.001526052 5 1 -0.000147850 -0.000344672 -0.000215245 6 6 -0.000515289 0.000540215 -0.000409913 7 1 -0.000047459 -0.000008756 0.000042140 8 1 0.000068314 -0.000074822 0.000085182 9 1 0.000130594 -0.000378105 -0.000241094 10 1 -0.000233375 0.000849836 -0.000722556 11 1 -0.002867423 -0.003227437 0.003989064 12 1 0.002900030 -0.000415543 -0.004826534 13 1 -0.000128132 0.001639264 0.005310104 14 1 0.000363924 0.001114278 -0.005337896 ------------------------------------------------------------------- Cartesian Forces: Max 0.005337896 RMS 0.002157523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004289173 RMS 0.001589180 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 4 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00069 0.00338 0.00393 0.01775 0.02454 Eigenvalues --- 0.04756 0.05691 0.06112 0.07058 0.07568 Eigenvalues --- 0.10314 0.11289 0.12774 0.12887 0.13974 Eigenvalues --- 0.15756 0.16312 0.16461 0.17516 0.22711 Eigenvalues --- 0.25377 0.28615 0.33263 0.33716 0.33900 Eigenvalues --- 0.34274 0.34516 0.34640 0.35272 0.35965 Eigenvalues --- 0.38309 0.43128 0.44281 0.45743 0.55583 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.09538134D-03 EMin= 6.85024981D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03730989 RMS(Int)= 0.00143350 Iteration 2 RMS(Cart)= 0.00159913 RMS(Int)= 0.00035868 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00035868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035868 Iteration 1 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000652 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000718 Iteration 5 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74658 0.00019 0.00000 0.00109 0.00109 2.74767 R2 2.74443 0.00054 0.00000 0.00003 0.00003 2.74446 R3 1.91272 0.00065 0.00000 0.00018 0.00018 1.91290 R4 2.91670 -0.00271 0.00000 -0.01137 -0.01137 2.90533 R5 2.06807 0.00093 0.00000 0.00021 0.00021 2.06828 R6 2.09014 -0.00097 0.00000 -0.00011 -0.00011 2.09002 R7 2.70390 0.00002 0.00000 0.00081 0.00081 2.70471 R8 2.06794 0.00067 0.00000 0.00050 0.00050 2.06844 R9 2.07088 -0.00067 0.00000 0.00023 0.00023 2.07111 R10 1.81753 -0.00029 0.00000 0.00012 0.00012 1.81765 R11 2.06238 -0.00004 0.00000 -0.00004 -0.00004 2.06234 R12 2.06742 0.00004 0.00000 -0.00014 -0.00014 2.06727 R13 2.08697 -0.00044 0.00000 -0.00026 -0.00026 2.08672 A1 1.97355 0.00052 0.00000 -0.00066 -0.00066 1.97289 A2 1.91255 0.00024 0.00000 -0.00261 -0.00262 1.90993 A3 1.94690 -0.00062 0.00000 -0.00346 -0.00347 1.94344 A4 1.96749 -0.00235 0.00000 -0.00320 -0.00384 1.96364 A5 1.84758 0.00400 0.00000 0.05616 0.05634 1.90393 A6 1.99305 -0.00256 0.00000 -0.05277 -0.05279 1.94026 A7 1.89834 -0.00189 0.00000 -0.00061 -0.00112 1.89722 A8 1.89686 0.00315 0.00000 0.00291 0.00208 1.89893 A9 1.85460 -0.00030 0.00000 0.00106 0.00174 1.85634 A10 1.91964 -0.00267 0.00000 -0.00651 -0.00738 1.91226 A11 1.89504 -0.00088 0.00000 0.01192 0.01144 1.90649 A12 1.93053 0.00193 0.00000 -0.00955 -0.01047 1.92005 A13 1.87112 0.00429 0.00000 0.06076 0.06068 1.93180 A14 1.95930 -0.00232 0.00000 -0.05471 -0.05522 1.90408 A15 1.88589 -0.00020 0.00000 0.00259 0.00318 1.88907 A16 1.89695 0.00009 0.00000 0.00296 0.00296 1.89991 A17 1.91300 0.00004 0.00000 0.00048 0.00048 1.91348 A18 1.91836 -0.00022 0.00000 -0.00009 -0.00009 1.91826 A19 1.98520 0.00018 0.00000 0.00080 0.00080 1.98600 A20 1.87751 0.00003 0.00000 -0.00054 -0.00054 1.87697 A21 1.89163 -0.00010 0.00000 -0.00091 -0.00091 1.89072 A22 1.87479 0.00005 0.00000 0.00018 0.00018 1.87497 D1 -2.95119 -0.00058 0.00000 0.00815 0.00803 -2.94316 D2 1.25872 0.00049 0.00000 -0.02494 -0.02546 1.23326 D3 -0.77520 -0.00033 0.00000 -0.03381 -0.03317 -0.80837 D4 -0.76742 -0.00083 0.00000 0.00112 0.00100 -0.76641 D5 -2.84069 0.00024 0.00000 -0.03197 -0.03249 -2.87318 D6 1.40857 -0.00058 0.00000 -0.04084 -0.04020 1.36837 D7 3.06943 0.00019 0.00000 -0.00030 -0.00030 3.06912 D8 -1.15374 0.00013 0.00000 -0.00073 -0.00073 -1.15447 D9 0.94895 0.00016 0.00000 -0.00003 -0.00003 0.94892 D10 0.90434 -0.00004 0.00000 0.00637 0.00637 0.91071 D11 2.96436 -0.00010 0.00000 0.00594 0.00594 2.97030 D12 -1.21613 -0.00007 0.00000 0.00664 0.00664 -1.20949 D13 0.47123 -0.00230 0.00000 0.00000 0.00001 0.47124 D14 2.51367 0.00085 0.00000 0.07639 0.07641 2.59007 D15 -1.70296 0.00120 0.00000 0.08121 0.08105 -1.62191 D16 2.51467 0.00003 0.00000 0.06718 0.06719 2.58186 D17 -1.72608 0.00318 0.00000 0.14357 0.14358 -1.58249 D18 0.34049 0.00353 0.00000 0.14839 0.14823 0.48871 D19 -1.75647 0.00035 0.00000 0.06966 0.06976 -1.68671 D20 0.28596 0.00350 0.00000 0.14605 0.14616 0.43212 D21 2.35253 0.00385 0.00000 0.15087 0.15080 2.50333 D22 2.90525 0.00054 0.00000 0.06408 0.06383 2.96908 D23 0.84795 0.00057 0.00000 0.01843 0.01763 0.86558 D24 -1.22044 -0.00057 0.00000 0.00818 0.00923 -1.21121 Item Value Threshold Converged? Maximum Force 0.003751 0.000450 NO RMS Force 0.001523 0.000300 NO Maximum Displacement 0.138341 0.001800 NO RMS Displacement 0.037480 0.001200 NO Predicted change in Energy=-1.748916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.055957 -0.282602 -0.004134 2 6 0 -0.003311 -0.083916 1.435271 3 6 0 1.436788 -0.051341 1.972633 4 8 0 2.322800 0.397805 0.942202 5 1 0 3.188670 0.563224 1.327009 6 6 0 -1.377735 -0.055285 -0.561290 7 1 0 -1.338253 -0.146616 -1.648087 8 1 0 -2.073381 -0.814355 -0.191662 9 1 0 -1.802725 0.932695 -0.311027 10 1 0 0.638005 0.303697 -0.450612 11 1 0 1.483069 0.614906 2.839849 12 1 0 1.739910 -1.054312 2.294116 13 1 0 -0.543768 -0.897638 1.928891 14 1 0 -0.514312 0.852193 1.728185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454006 0.000000 3 C 2.487846 1.537434 0.000000 4 O 2.648960 2.426100 1.431271 0.000000 5 H 3.607627 3.258720 1.965608 0.961858 0.000000 6 C 1.452306 2.424070 3.787126 4.019918 4.979988 7 H 2.089342 3.360520 4.562843 4.517665 5.463341 8 H 2.094738 2.732333 4.193763 4.699084 5.647413 9 H 2.149960 2.705724 4.083855 4.344726 5.266279 10 H 1.012261 2.029306 2.576086 2.187995 3.119805 11 H 3.355944 2.161138 1.094573 2.086466 2.280446 12 H 3.017057 2.172119 1.095986 2.067867 2.377105 13 H 2.086340 1.094485 2.154236 3.296807 4.053082 14 H 2.121032 1.105993 2.164006 2.978832 3.735843 6 7 8 9 10 6 C 0.000000 7 H 1.091342 0.000000 8 H 1.093954 1.762800 0.000000 9 H 1.104243 1.779993 1.771916 0.000000 10 H 2.050445 2.354214 2.944267 2.524339 0.000000 11 H 4.494563 5.355495 4.886837 4.563491 3.411468 12 H 4.344089 5.083302 4.558274 4.825477 3.254522 13 H 2.757909 3.740322 2.615989 3.154731 2.915789 14 H 2.609733 3.616034 2.982262 2.413477 2.525042 11 12 13 14 11 H 0.000000 12 H 1.774846 0.000000 13 H 2.688066 2.317999 0.000000 14 H 2.298181 3.006086 1.761550 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1572708 2.7189396 2.3531616 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.8201972055 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.56D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.004338 0.004425 0.003994 Rot= 0.999995 -0.000405 0.000416 -0.003075 Ang= -0.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.774504539 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000179558 -0.005163464 0.001294101 2 6 0.000288245 0.007717477 -0.000974819 3 6 0.000814056 -0.007477991 -0.001993549 4 8 -0.001044616 0.005099053 0.001921383 5 1 -0.000104703 -0.000233558 -0.000079420 6 6 -0.000431464 -0.000102674 -0.000280245 7 1 0.000031892 0.000001989 0.000013934 8 1 0.000012139 0.000024182 0.000000402 9 1 0.000138972 -0.000056994 0.000048091 10 1 0.000014530 0.000131615 0.000134457 11 1 -0.000142626 -0.000393709 0.000358309 12 1 0.000117505 -0.000118754 -0.000590038 13 1 -0.000206909 0.000302907 0.000616566 14 1 0.000333421 0.000269922 -0.000469173 ------------------------------------------------------------------- Cartesian Forces: Max 0.007717477 RMS 0.002083437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004809324 RMS 0.001059974 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 4 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.75D-03 DEPred=-1.75D-03 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 1.9224D+00 1.0847D+00 Trust test= 9.99D-01 RLast= 3.62D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00338 0.00393 0.01793 0.02474 Eigenvalues --- 0.04868 0.05649 0.06108 0.07050 0.07568 Eigenvalues --- 0.10238 0.11269 0.12790 0.12873 0.13990 Eigenvalues --- 0.15754 0.16312 0.16461 0.17511 0.22792 Eigenvalues --- 0.25327 0.28687 0.33212 0.33717 0.33860 Eigenvalues --- 0.34247 0.34515 0.34630 0.35290 0.35919 Eigenvalues --- 0.38386 0.43072 0.44284 0.45739 0.55577 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.94240096D-05 EMin= 6.84294848D-04 Quartic linear search produced a step of 0.14206. Iteration 1 RMS(Cart)= 0.02686172 RMS(Int)= 0.00220162 Iteration 2 RMS(Cart)= 0.00228729 RMS(Int)= 0.00006015 Iteration 3 RMS(Cart)= 0.00000953 RMS(Int)= 0.00005978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005978 Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000329 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74767 -0.00049 0.00016 -0.00101 -0.00086 2.74682 R2 2.74446 0.00029 0.00000 0.00069 0.00070 2.74516 R3 1.91290 0.00003 0.00003 -0.00037 -0.00035 1.91255 R4 2.90533 -0.00054 -0.00162 -0.00157 -0.00318 2.90215 R5 2.06828 0.00015 0.00003 0.00009 0.00012 2.06840 R6 2.09002 -0.00005 -0.00002 -0.00019 -0.00020 2.08982 R7 2.70471 -0.00051 0.00011 -0.00148 -0.00137 2.70334 R8 2.06844 0.00004 0.00007 0.00052 0.00059 2.06903 R9 2.07111 -0.00003 0.00003 0.00014 0.00017 2.07128 R10 1.81765 -0.00017 0.00002 0.00012 0.00014 1.81779 R11 2.06234 -0.00001 -0.00001 0.00014 0.00013 2.06247 R12 2.06727 -0.00002 -0.00002 -0.00003 -0.00005 2.06723 R13 2.08672 -0.00009 -0.00004 -0.00008 -0.00012 2.08660 A1 1.97289 0.00034 -0.00009 -0.00002 -0.00012 1.97278 A2 1.90993 -0.00024 -0.00037 0.00017 -0.00020 1.90973 A3 1.94344 -0.00000 -0.00049 0.00041 -0.00008 1.94335 A4 1.96364 -0.00041 -0.00055 0.00130 0.00063 1.96428 A5 1.90393 -0.00148 0.00800 -0.00010 0.00793 1.91185 A6 1.94026 0.00185 -0.00750 0.00056 -0.00696 1.93330 A7 1.89722 -0.00013 -0.00016 0.00367 0.00341 1.90063 A8 1.89893 0.00017 0.00029 -0.00502 -0.00486 1.89407 A9 1.85634 -0.00002 0.00025 -0.00041 -0.00005 1.85629 A10 1.91226 -0.00021 -0.00105 -0.00203 -0.00322 1.90903 A11 1.90649 -0.00028 0.00163 0.00291 0.00447 1.91096 A12 1.92005 0.00029 -0.00149 -0.00300 -0.00464 1.91541 A13 1.93180 -0.00169 0.00862 -0.00186 0.00675 1.93855 A14 1.90408 0.00188 -0.00785 0.00287 -0.00508 1.89899 A15 1.88907 0.00003 0.00045 0.00110 0.00165 1.89073 A16 1.89991 -0.00005 0.00042 -0.00187 -0.00145 1.89847 A17 1.91348 -0.00001 0.00007 0.00062 0.00068 1.91416 A18 1.91826 0.00005 -0.00001 0.00022 0.00021 1.91847 A19 1.98600 -0.00019 0.00011 -0.00128 -0.00117 1.98483 A20 1.87697 0.00002 -0.00008 0.00043 0.00036 1.87733 A21 1.89072 0.00008 -0.00013 -0.00014 -0.00027 1.89045 A22 1.87497 0.00006 0.00003 0.00023 0.00025 1.87522 D1 -2.94316 -0.00099 0.00114 -0.00007 0.00106 -2.94210 D2 1.23326 0.00045 -0.00362 -0.00547 -0.00918 1.22408 D3 -0.80837 0.00029 -0.00471 -0.00524 -0.00985 -0.81822 D4 -0.76641 -0.00093 0.00014 0.00058 0.00072 -0.76570 D5 -2.87318 0.00051 -0.00462 -0.00482 -0.00953 -2.88271 D6 1.36837 0.00035 -0.00571 -0.00459 -0.01020 1.35817 D7 3.06912 -0.00006 -0.00004 0.00227 0.00223 3.07136 D8 -1.15447 -0.00001 -0.00010 0.00330 0.00320 -1.15127 D9 0.94892 -0.00003 -0.00000 0.00288 0.00288 0.95180 D10 0.91071 0.00001 0.00090 0.00174 0.00265 0.91336 D11 2.97030 0.00006 0.00084 0.00277 0.00362 2.97392 D12 -1.20949 0.00004 0.00094 0.00235 0.00329 -1.20620 D13 0.47124 0.00481 0.00000 0.00000 -0.00000 0.47124 D14 2.59007 0.00242 0.01085 -0.00173 0.00912 2.59919 D15 -1.62191 0.00245 0.01151 -0.00041 0.01107 -1.61084 D16 2.58186 0.00260 0.00955 0.00323 0.01278 2.59465 D17 -1.58249 0.00021 0.02040 0.00150 0.02191 -1.56059 D18 0.48871 0.00024 0.02106 0.00282 0.02385 0.51256 D19 -1.68671 0.00260 0.00991 0.00202 0.01194 -1.67476 D20 0.43212 0.00021 0.02076 0.00029 0.02107 0.45319 D21 2.50333 0.00024 0.02142 0.00161 0.02301 2.52634 D22 2.96908 -0.00086 0.00907 0.14394 0.15297 3.12205 D23 0.86558 0.00070 0.00250 0.14282 0.14520 1.01078 D24 -1.21121 0.00052 0.00131 0.14080 0.14227 -1.06894 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.156134 0.001800 NO RMS Displacement 0.026929 0.001200 NO Predicted change in Energy=-5.963088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.051169 -0.273023 -0.003266 2 6 0 -0.004318 -0.082659 1.437006 3 6 0 1.432154 -0.032611 1.977905 4 8 0 2.310256 0.435897 0.950332 5 1 0 3.203933 0.480602 1.303402 6 6 0 -1.375056 -0.059848 -0.561963 7 1 0 -1.333284 -0.145977 -1.649169 8 1 0 -2.062180 -0.828410 -0.196105 9 1 0 -1.811444 0.922183 -0.308205 10 1 0 0.635557 0.325465 -0.444310 11 1 0 1.469413 0.620788 2.855660 12 1 0 1.748474 -1.036983 2.282142 13 1 0 -0.541206 -0.898152 1.931742 14 1 0 -0.521331 0.851184 1.726173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453553 0.000000 3 C 2.486581 1.535750 0.000000 4 O 2.643529 2.421363 1.430548 0.000000 5 H 3.587620 3.260059 1.964063 0.961933 0.000000 6 C 1.452674 2.423906 3.785776 4.014265 4.973813 7 H 2.090205 3.360750 4.562474 4.513465 5.449460 8 H 2.095187 2.730932 4.191657 4.693717 5.629740 9 H 2.149436 2.705767 4.081527 4.336911 5.286424 10 H 1.012077 2.028633 2.574861 2.182163 3.110485 11 H 3.359245 2.163169 1.094884 2.090807 2.331891 12 H 3.007564 2.167319 1.096076 2.063659 2.319344 13 H 2.091693 1.094551 2.155329 3.297527 4.040030 14 H 2.115621 1.105886 2.158835 2.965177 3.767447 6 7 8 9 10 6 C 0.000000 7 H 1.091412 0.000000 8 H 1.093929 1.763066 0.000000 9 H 1.104179 1.779828 1.772009 0.000000 10 H 2.050578 2.355903 2.944625 2.522382 0.000000 11 H 4.498269 5.360646 4.887289 4.567812 3.416480 12 H 4.335916 5.074085 4.550417 4.818843 3.244748 13 H 2.759824 3.743806 2.616478 3.153489 2.920211 14 H 2.606605 3.611998 2.981678 2.410005 2.515107 11 12 13 14 11 H 0.000000 12 H 1.776233 0.000000 13 H 2.683914 2.320494 0.000000 14 H 2.300410 3.004379 1.761486 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1586243 2.7255035 2.3577301 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9367645226 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.30D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.001171 0.015543 0.002962 Rot= 0.999989 -0.001663 0.000687 -0.004217 Ang= -0.53 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.774567086 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000244280 -0.006350874 0.000974370 2 6 -0.000477650 0.010260093 -0.000916454 3 6 0.001550793 -0.009945560 -0.002763733 4 8 -0.000656552 0.006020420 0.002501861 5 1 -0.000134575 -0.000003986 -0.000186733 6 6 -0.000235051 0.000027165 -0.000126202 7 1 0.000100159 -0.000031259 0.000077886 8 1 0.000041800 0.000020679 -0.000019396 9 1 0.000024219 -0.000044201 0.000055196 10 1 0.000151398 -0.000041096 0.000108262 11 1 0.000039080 -0.000095741 -0.000011881 12 1 -0.000028957 -0.000031362 0.000086251 13 1 0.000020823 0.000084250 0.000089366 14 1 -0.000151204 0.000131473 0.000131205 ------------------------------------------------------------------- Cartesian Forces: Max 0.010260093 RMS 0.002671957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005977159 RMS 0.001297512 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 4 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.25D-05 DEPred=-5.96D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 1.9224D+00 7.8218D-01 Trust test= 1.05D+00 RLast= 2.61D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00066 0.00347 0.00392 0.01756 0.02475 Eigenvalues --- 0.04877 0.05646 0.06142 0.07059 0.07568 Eigenvalues --- 0.10221 0.11269 0.12788 0.12865 0.13985 Eigenvalues --- 0.15752 0.16300 0.16458 0.17533 0.22723 Eigenvalues --- 0.25471 0.28725 0.33219 0.33726 0.33926 Eigenvalues --- 0.34313 0.34523 0.34677 0.35270 0.36237 Eigenvalues --- 0.38877 0.43018 0.44286 0.45792 0.55540 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.46207813D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15857 -0.15857 Iteration 1 RMS(Cart)= 0.00512294 RMS(Int)= 0.00005344 Iteration 2 RMS(Cart)= 0.00005920 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000190 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74682 -0.00021 -0.00014 -0.00024 -0.00038 2.74644 R2 2.74516 0.00006 0.00011 -0.00022 -0.00011 2.74504 R3 1.91255 0.00003 -0.00006 0.00001 -0.00004 1.91250 R4 2.90215 0.00046 -0.00050 0.00158 0.00107 2.90322 R5 2.06840 -0.00003 0.00002 -0.00012 -0.00010 2.06830 R6 2.08982 0.00022 -0.00003 0.00042 0.00039 2.09021 R7 2.70334 -0.00018 -0.00022 0.00006 -0.00016 2.70319 R8 2.06903 -0.00006 0.00009 -0.00022 -0.00013 2.06890 R9 2.07128 0.00004 0.00003 -0.00003 -0.00000 2.07128 R10 1.81779 -0.00019 0.00002 -0.00032 -0.00030 1.81749 R11 2.06247 -0.00007 0.00002 -0.00013 -0.00011 2.06236 R12 2.06723 -0.00005 -0.00001 -0.00002 -0.00003 2.06720 R13 2.08660 -0.00004 -0.00002 -0.00002 -0.00004 2.08655 A1 1.97278 0.00018 -0.00002 0.00112 0.00111 1.97388 A2 1.90973 -0.00018 -0.00003 -0.00036 -0.00040 1.90934 A3 1.94335 0.00008 -0.00001 0.00165 0.00163 1.94499 A4 1.96428 -0.00012 0.00010 -0.00052 -0.00043 1.96385 A5 1.91185 -0.00217 0.00126 0.00045 0.00171 1.91356 A6 1.93330 0.00233 -0.00110 0.00088 -0.00022 1.93307 A7 1.90063 -0.00019 0.00054 -0.00052 0.00002 1.90065 A8 1.89407 0.00019 -0.00077 0.00041 -0.00036 1.89371 A9 1.85629 -0.00005 -0.00001 -0.00075 -0.00075 1.85554 A10 1.90903 0.00054 -0.00051 0.00218 0.00167 1.91070 A11 1.91096 -0.00059 0.00071 -0.00051 0.00020 1.91115 A12 1.91541 0.00037 -0.00074 -0.00028 -0.00102 1.91439 A13 1.93855 -0.00252 0.00107 -0.00101 0.00006 1.93861 A14 1.89899 0.00224 -0.00081 0.00058 -0.00023 1.89876 A15 1.89073 -0.00001 0.00026 -0.00098 -0.00072 1.89001 A16 1.89847 0.00021 -0.00023 0.00095 0.00072 1.89918 A17 1.91416 -0.00014 0.00011 -0.00063 -0.00053 1.91363 A18 1.91847 0.00001 0.00003 0.00023 0.00026 1.91873 A19 1.98483 -0.00002 -0.00019 0.00008 -0.00010 1.98472 A20 1.87733 0.00005 0.00006 -0.00004 0.00001 1.87734 A21 1.89045 0.00010 -0.00004 0.00045 0.00040 1.89086 A22 1.87522 0.00001 0.00004 -0.00007 -0.00003 1.87519 D1 -2.94210 -0.00126 0.00017 0.00692 0.00709 -2.93501 D2 1.22408 0.00059 -0.00146 0.00761 0.00615 1.23022 D3 -0.81822 0.00059 -0.00156 0.00772 0.00616 -0.81206 D4 -0.76570 -0.00116 0.00011 0.00961 0.00972 -0.75597 D5 -2.88271 0.00068 -0.00151 0.01030 0.00878 -2.87393 D6 1.35817 0.00069 -0.00162 0.01041 0.00879 1.36697 D7 3.07136 -0.00002 0.00035 -0.00256 -0.00221 3.06915 D8 -1.15127 -0.00005 0.00051 -0.00286 -0.00235 -1.15362 D9 0.95180 -0.00004 0.00046 -0.00273 -0.00227 0.94952 D10 0.91336 0.00002 0.00042 -0.00420 -0.00378 0.90958 D11 2.97392 -0.00001 0.00057 -0.00450 -0.00393 2.96999 D12 -1.20620 0.00000 0.00052 -0.00437 -0.00385 -1.21005 D13 0.47124 0.00598 -0.00000 0.00000 0.00000 0.47124 D14 2.59919 0.00283 0.00145 -0.00018 0.00126 2.60046 D15 -1.61084 0.00268 0.00175 -0.00186 -0.00011 -1.61095 D16 2.59465 0.00301 0.00203 -0.00012 0.00190 2.59655 D17 -1.56059 -0.00014 0.00347 -0.00031 0.00316 -1.55743 D18 0.51256 -0.00028 0.00378 -0.00199 0.00179 0.51436 D19 -1.67476 0.00295 0.00189 -0.00106 0.00083 -1.67393 D20 0.45319 -0.00020 0.00334 -0.00125 0.00209 0.45528 D21 2.52634 -0.00035 0.00365 -0.00293 0.00072 2.52706 D22 3.12205 -0.00135 0.02426 0.00105 0.02531 -3.13583 D23 1.01078 0.00065 0.02302 0.00090 0.02392 1.03470 D24 -1.06894 0.00077 0.02256 0.00235 0.02491 -1.04403 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.019379 0.001800 NO RMS Displacement 0.005130 0.001200 NO Predicted change in Energy=-3.214713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.052363 -0.274954 -0.001894 2 6 0 -0.005577 -0.084812 1.438209 3 6 0 1.431716 -0.028603 1.977933 4 8 0 2.308560 0.443829 0.951198 5 1 0 3.205527 0.470347 1.297259 6 6 0 -1.374860 -0.058662 -0.562529 7 1 0 -1.330729 -0.142973 -1.649725 8 1 0 -2.064022 -0.826752 -0.199573 9 1 0 -1.810063 0.923577 -0.307642 10 1 0 0.637878 0.320066 -0.442087 11 1 0 1.466920 0.623605 2.856572 12 1 0 1.751691 -1.032057 2.281370 13 1 0 -0.538981 -0.901508 1.934609 14 1 0 -0.525897 0.847352 1.727645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453354 0.000000 3 C 2.486543 1.536318 0.000000 4 O 2.645561 2.423194 1.430466 0.000000 5 H 3.585683 3.261787 1.964350 0.961775 0.000000 6 C 1.452615 2.424576 3.785726 4.013907 4.971780 7 H 2.089733 3.360766 4.561150 4.511492 5.444124 8 H 2.095311 2.733130 4.195087 4.696608 5.629486 9 H 2.149295 2.705737 4.079170 4.333346 5.285571 10 H 1.012054 2.028170 2.570651 2.178930 3.104952 11 H 3.359533 2.163760 1.094815 2.090724 2.340448 12 H 3.006844 2.167068 1.096074 2.063420 2.310700 13 H 2.092704 1.094498 2.155803 3.299321 4.038507 14 H 2.115446 1.106091 2.159210 2.966454 3.775035 6 7 8 9 10 6 C 0.000000 7 H 1.091353 0.000000 8 H 1.093913 1.763013 0.000000 9 H 1.104157 1.780022 1.771956 0.000000 10 H 2.051598 2.355464 2.945212 2.524821 0.000000 11 H 4.497939 5.359216 4.889899 4.565178 3.414762 12 H 4.337117 5.073982 4.555973 4.818047 3.238215 13 H 2.764920 3.748292 2.624133 3.158208 2.919919 14 H 2.605090 3.610419 2.980372 2.407755 2.517964 11 12 13 14 11 H 0.000000 12 H 1.775716 0.000000 13 H 2.683212 2.320444 0.000000 14 H 2.301274 3.004363 1.761112 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1405430 2.7253536 2.3574350 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9192464651 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.33D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.001065 0.002155 0.000728 Rot= 1.000000 -0.000316 0.000024 -0.000821 Ang= -0.10 deg. 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) = -249.774570991 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000135590 -0.006479917 0.001021791 2 6 -0.000291572 0.010682062 -0.000865624 3 6 0.001526154 -0.010255409 -0.002586941 4 8 -0.001031113 0.006032724 0.002291158 5 1 -0.000058280 0.000002247 -0.000066337 6 6 -0.000117843 0.000038970 -0.000100993 7 1 0.000049836 -0.000015159 0.000043196 8 1 0.000040949 0.000004398 -0.000000148 9 1 0.000029977 -0.000028260 0.000030411 10 1 0.000029887 0.000012607 0.000023247 11 1 0.000017181 -0.000000234 -0.000004017 12 1 -0.000031864 -0.000038543 0.000075604 13 1 0.000051834 -0.000020322 0.000049712 14 1 -0.000079554 0.000064835 0.000088941 ------------------------------------------------------------------- Cartesian Forces: Max 0.010682062 RMS 0.002738483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006030103 RMS 0.001303719 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 4 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.90D-06 DEPred=-3.21D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 1.9224D+00 1.4411D-01 Trust test= 1.21D+00 RLast= 4.80D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00063 0.00361 0.00390 0.01942 0.02479 Eigenvalues --- 0.04862 0.05620 0.05877 0.07053 0.07561 Eigenvalues --- 0.10005 0.11136 0.12828 0.12875 0.13923 Eigenvalues --- 0.15727 0.16191 0.16415 0.17058 0.21293 Eigenvalues --- 0.25518 0.28579 0.33021 0.33583 0.33993 Eigenvalues --- 0.34108 0.34372 0.34549 0.34814 0.35593 Eigenvalues --- 0.37487 0.43623 0.44167 0.45805 0.55222 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.46649662D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23052 -0.20079 -0.02973 Iteration 1 RMS(Cart)= 0.00220316 RMS(Int)= 0.00001111 Iteration 2 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74644 -0.00016 -0.00011 -0.00046 -0.00057 2.74587 R2 2.74504 0.00001 -0.00001 0.00005 0.00004 2.74509 R3 1.91250 0.00002 -0.00002 0.00004 0.00002 1.91253 R4 2.90322 0.00014 0.00015 0.00045 0.00060 2.90382 R5 2.06830 0.00001 -0.00002 0.00006 0.00004 2.06834 R6 2.09021 0.00012 0.00008 0.00027 0.00035 2.09056 R7 2.70319 -0.00027 -0.00008 -0.00068 -0.00075 2.70244 R8 2.06890 -0.00000 -0.00001 0.00004 0.00003 2.06893 R9 2.07128 0.00005 0.00000 0.00010 0.00010 2.07138 R10 1.81749 -0.00008 -0.00006 -0.00010 -0.00017 1.81732 R11 2.06236 -0.00004 -0.00002 -0.00009 -0.00011 2.06225 R12 2.06720 -0.00003 -0.00001 -0.00006 -0.00007 2.06713 R13 2.08655 -0.00003 -0.00001 -0.00010 -0.00012 2.08644 A1 1.97388 0.00011 0.00025 0.00035 0.00060 1.97448 A2 1.90934 -0.00007 -0.00010 -0.00008 -0.00018 1.90916 A3 1.94499 -0.00001 0.00037 -0.00014 0.00024 1.94522 A4 1.96385 -0.00004 -0.00008 -0.00013 -0.00021 1.96364 A5 1.91356 -0.00223 0.00063 -0.00030 0.00034 1.91390 A6 1.93307 0.00232 -0.00026 0.00096 0.00070 1.93377 A7 1.90065 -0.00025 0.00011 -0.00084 -0.00073 1.89992 A8 1.89371 0.00019 -0.00023 0.00046 0.00023 1.89394 A9 1.85554 -0.00000 -0.00017 -0.00018 -0.00036 1.85518 A10 1.91070 0.00012 0.00029 0.00037 0.00066 1.91136 A11 1.91115 -0.00054 0.00018 -0.00026 -0.00008 1.91107 A12 1.91439 0.00049 -0.00037 -0.00006 -0.00043 1.91396 A13 1.93861 -0.00240 0.00021 -0.00041 -0.00020 1.93842 A14 1.89876 0.00238 -0.00020 0.00074 0.00054 1.89930 A15 1.89001 -0.00001 -0.00012 -0.00039 -0.00050 1.88951 A16 1.89918 0.00007 0.00012 0.00027 0.00039 1.89958 A17 1.91363 -0.00006 -0.00010 -0.00029 -0.00039 1.91324 A18 1.91873 -0.00003 0.00007 -0.00025 -0.00019 1.91855 A19 1.98472 -0.00002 -0.00006 -0.00009 -0.00015 1.98457 A20 1.87734 0.00003 0.00001 0.00017 0.00019 1.87753 A21 1.89086 0.00006 0.00009 0.00031 0.00039 1.89125 A22 1.87519 0.00003 -0.00000 0.00019 0.00019 1.87538 D1 -2.93501 -0.00128 0.00167 -0.00160 0.00006 -2.93494 D2 1.23022 0.00063 0.00114 -0.00024 0.00090 1.23112 D3 -0.81206 0.00062 0.00113 -0.00041 0.00072 -0.81135 D4 -0.75597 -0.00126 0.00226 -0.00159 0.00067 -0.75530 D5 -2.87393 0.00065 0.00174 -0.00023 0.00151 -2.87242 D6 1.36697 0.00064 0.00172 -0.00040 0.00133 1.36829 D7 3.06915 -0.00001 -0.00044 -0.00078 -0.00122 3.06793 D8 -1.15362 -0.00002 -0.00045 -0.00089 -0.00134 -1.15496 D9 0.94952 -0.00002 -0.00044 -0.00089 -0.00133 0.94819 D10 0.90958 0.00001 -0.00079 -0.00083 -0.00162 0.90795 D11 2.96999 -0.00000 -0.00080 -0.00094 -0.00174 2.96825 D12 -1.21005 -0.00000 -0.00079 -0.00095 -0.00173 -1.21178 D13 0.47124 0.00603 0.00000 0.00000 -0.00000 0.47124 D14 2.60046 0.00279 0.00056 -0.00043 0.00012 2.60058 D15 -1.61095 0.00275 0.00030 -0.00110 -0.00080 -1.61175 D16 2.59655 0.00300 0.00082 -0.00104 -0.00022 2.59632 D17 -1.55743 -0.00023 0.00138 -0.00148 -0.00010 -1.55752 D18 0.51436 -0.00028 0.00112 -0.00214 -0.00102 0.51334 D19 -1.67393 0.00297 0.00055 -0.00145 -0.00091 -1.67484 D20 0.45528 -0.00026 0.00111 -0.00189 -0.00079 0.45449 D21 2.52706 -0.00031 0.00085 -0.00256 -0.00171 2.52535 D22 -3.13583 -0.00141 0.01038 0.00018 0.01056 -3.12527 D23 1.03470 0.00073 0.00983 0.00053 0.01036 1.04505 D24 -1.04403 0.00070 0.00997 0.00078 0.01075 -1.03327 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.012154 0.001800 NO RMS Displacement 0.002204 0.001200 NO Predicted change in Energy=-6.574013D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.052608 -0.274146 -0.001478 2 6 0 -0.005944 -0.084291 1.438363 3 6 0 1.431728 -0.027131 1.977880 4 8 0 2.308481 0.445936 0.951914 5 1 0 3.206715 0.463916 1.294979 6 6 0 -1.374974 -0.058834 -0.562858 7 1 0 -1.329507 -0.141886 -1.650038 8 1 0 -2.063250 -0.828335 -0.201320 9 1 0 -1.811472 0.922501 -0.306974 10 1 0 0.637668 0.321081 -0.441365 11 1 0 1.466546 0.624852 2.856721 12 1 0 1.751806 -1.030498 2.281687 13 1 0 -0.537924 -0.901806 1.934986 14 1 0 -0.527464 0.847098 1.728846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453053 0.000000 3 C 2.486389 1.536636 0.000000 4 O 2.646170 2.423703 1.430068 0.000000 5 H 3.584511 3.262249 1.964194 0.961686 0.000000 6 C 1.452638 2.424824 3.786018 4.014619 4.971589 7 H 2.089429 3.360559 4.560634 4.511169 5.442189 8 H 2.095171 2.733984 4.195917 4.697419 5.628619 9 H 2.149161 2.705505 4.079302 4.334273 5.287603 10 H 1.012066 2.027792 2.569929 2.179090 3.104077 11 H 3.359365 2.163990 1.094832 2.090252 2.343742 12 H 3.006796 2.167070 1.096127 2.063502 2.307298 13 H 2.092698 1.094517 2.155557 3.299221 4.036970 14 H 2.115821 1.106277 2.159798 2.967682 3.778777 6 7 8 9 10 6 C 0.000000 7 H 1.091296 0.000000 8 H 1.093876 1.763058 0.000000 9 H 1.104095 1.780178 1.771999 0.000000 10 H 2.051786 2.354783 2.945121 2.525481 0.000000 11 H 4.498353 5.358795 4.891097 4.565409 3.414190 12 H 4.337317 5.073715 4.556408 4.817917 3.237760 13 H 2.765950 3.749197 2.625990 3.158545 2.919678 14 H 2.605934 3.610847 2.981821 2.408095 2.518738 11 12 13 14 11 H 0.000000 12 H 1.775450 0.000000 13 H 2.682942 2.319402 0.000000 14 H 2.301645 3.004342 1.761042 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1419614 2.7247530 2.3569939 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9166896652 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.34D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000087 0.001087 0.000227 Rot= 1.000000 -0.000046 0.000032 -0.000195 Ang= -0.02 deg. 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) = -249.774571742 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000081352 -0.006434103 0.000916116 2 6 -0.000222459 0.010690402 -0.000648867 3 6 0.001374108 -0.010298625 -0.002368393 4 8 -0.001057443 0.006049271 0.002071158 5 1 -0.000004419 0.000009473 -0.000016696 6 6 -0.000025480 0.000009371 -0.000033744 7 1 0.000008600 -0.000003269 0.000012184 8 1 0.000004580 0.000001655 -0.000002849 9 1 0.000006221 -0.000005496 0.000009692 10 1 0.000006990 0.000002669 -0.000003805 11 1 -0.000003644 0.000015450 0.000009097 12 1 -0.000021001 -0.000020747 0.000019210 13 1 0.000021850 -0.000023236 0.000024734 14 1 -0.000006554 0.000007184 0.000012162 ------------------------------------------------------------------- Cartesian Forces: Max 0.010690402 RMS 0.002728010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005996478 RMS 0.001295207 Search for a local minimum. Step number 5 out of a maximum of 69 on scan point 4 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.51D-07 DEPred=-6.57D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.91D-02 DXMaxT set to 1.14D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00071 0.00351 0.00393 0.01828 0.02472 Eigenvalues --- 0.04919 0.05566 0.05742 0.07052 0.07558 Eigenvalues --- 0.09752 0.11014 0.12648 0.12907 0.13931 Eigenvalues --- 0.15564 0.16018 0.16464 0.16689 0.21527 Eigenvalues --- 0.25804 0.28470 0.32171 0.33566 0.33815 Eigenvalues --- 0.34343 0.34485 0.34577 0.34755 0.35539 Eigenvalues --- 0.37185 0.43512 0.43919 0.45931 0.55183 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.59828908D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04599 -0.00937 -0.06399 0.02737 Iteration 1 RMS(Cart)= 0.00053372 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74587 -0.00004 -0.00002 -0.00018 -0.00020 2.74567 R2 2.74509 0.00001 -0.00002 0.00006 0.00004 2.74513 R3 1.91253 0.00001 0.00001 0.00001 0.00002 1.91255 R4 2.90382 0.00001 0.00015 -0.00002 0.00014 2.90396 R5 2.06834 0.00002 -0.00001 0.00007 0.00006 2.06840 R6 2.09056 0.00001 0.00004 0.00002 0.00006 2.09062 R7 2.70244 -0.00012 -0.00000 -0.00033 -0.00033 2.70210 R8 2.06893 0.00002 -0.00002 0.00006 0.00004 2.06898 R9 2.07138 0.00002 -0.00000 0.00005 0.00005 2.07142 R10 1.81732 -0.00001 -0.00002 -0.00001 -0.00003 1.81729 R11 2.06225 -0.00001 -0.00001 -0.00003 -0.00004 2.06221 R12 2.06713 -0.00000 -0.00000 -0.00001 -0.00001 2.06711 R13 2.08644 -0.00001 -0.00000 -0.00003 -0.00003 2.08641 A1 1.97448 0.00004 0.00007 0.00018 0.00025 1.97473 A2 1.90916 -0.00001 -0.00002 -0.00000 -0.00002 1.90914 A3 1.94522 -0.00001 0.00007 -0.00005 0.00002 1.94524 A4 1.96364 -0.00001 -0.00004 0.00002 -0.00002 1.96362 A5 1.91390 -0.00226 -0.00014 0.00026 0.00012 1.91402 A6 1.93377 0.00228 0.00021 -0.00004 0.00017 1.93394 A7 1.89992 -0.00021 -0.00013 -0.00022 -0.00034 1.89958 A8 1.89394 0.00017 0.00013 -0.00007 0.00006 1.89400 A9 1.85518 0.00001 -0.00004 0.00005 0.00000 1.85519 A10 1.91136 -0.00001 0.00018 -0.00012 0.00006 1.91142 A11 1.91107 -0.00053 -0.00012 -0.00001 -0.00012 1.91094 A12 1.91396 0.00053 0.00007 -0.00019 -0.00012 1.91383 A13 1.93842 -0.00233 -0.00019 0.00015 -0.00004 1.93838 A14 1.89930 0.00239 0.00016 0.00014 0.00030 1.89960 A15 1.88951 -0.00001 -0.00009 0.00003 -0.00007 1.88944 A16 1.89958 0.00003 0.00008 0.00018 0.00026 1.89984 A17 1.91324 -0.00001 -0.00006 -0.00005 -0.00010 1.91314 A18 1.91855 0.00000 -0.00000 0.00001 0.00001 1.91856 A19 1.98457 -0.00001 0.00002 -0.00009 -0.00007 1.98450 A20 1.87753 0.00000 -0.00000 0.00002 0.00002 1.87755 A21 1.89125 0.00001 0.00004 0.00007 0.00011 1.89136 A22 1.87538 0.00000 0.00000 0.00003 0.00004 1.87541 D1 -2.93494 -0.00124 0.00023 -0.00015 0.00008 -2.93486 D2 1.23112 0.00062 0.00052 -0.00007 0.00045 1.23157 D3 -0.81135 0.00062 0.00053 -0.00026 0.00027 -0.81108 D4 -0.75530 -0.00124 0.00037 -0.00009 0.00028 -0.75502 D5 -2.87242 0.00062 0.00065 -0.00001 0.00064 -2.87178 D6 1.36829 0.00062 0.00066 -0.00020 0.00047 1.36876 D7 3.06793 0.00000 -0.00020 -0.00025 -0.00045 3.06748 D8 -1.15496 -0.00000 -0.00024 -0.00024 -0.00048 -1.15544 D9 0.94819 -0.00000 -0.00022 -0.00025 -0.00047 0.94772 D10 0.90795 -0.00000 -0.00029 -0.00035 -0.00063 0.90732 D11 2.96825 -0.00000 -0.00032 -0.00034 -0.00066 2.96759 D12 -1.21178 -0.00000 -0.00031 -0.00034 -0.00065 -1.21243 D13 0.47124 0.00600 0.00000 0.00000 0.00000 0.47124 D14 2.60058 0.00276 -0.00020 0.00011 -0.00009 2.60049 D15 -1.61175 0.00276 -0.00034 0.00002 -0.00032 -1.61207 D16 2.59632 0.00298 -0.00029 0.00019 -0.00010 2.59622 D17 -1.55752 -0.00025 -0.00049 0.00030 -0.00019 -1.55772 D18 0.51334 -0.00026 -0.00063 0.00021 -0.00043 0.51291 D19 -1.67484 0.00298 -0.00034 0.00010 -0.00024 -1.67509 D20 0.45449 -0.00025 -0.00054 0.00020 -0.00034 0.45416 D21 2.52535 -0.00026 -0.00068 0.00011 -0.00057 2.52478 D22 -3.12527 -0.00142 -0.00277 0.00001 -0.00277 -3.12803 D23 1.04505 0.00075 -0.00262 -0.00000 -0.00262 1.04243 D24 -1.03327 0.00066 -0.00249 -0.00021 -0.00270 -1.03597 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002856 0.001800 NO RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-9.433174D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.052843 -0.274342 -0.001328 2 6 0 -0.005957 -0.084285 1.438373 3 6 0 1.431875 -0.027414 1.977704 4 8 0 2.308563 0.445198 0.951719 5 1 0 3.206547 0.465427 1.295265 6 6 0 -1.375091 -0.058742 -0.562933 7 1 0 -1.329311 -0.141609 -1.650095 8 1 0 -2.063537 -0.828229 -0.201711 9 1 0 -1.811450 0.922596 -0.306892 10 1 0 0.637726 0.320453 -0.441362 11 1 0 1.466873 0.624811 2.856388 12 1 0 1.751501 -1.030832 2.281902 13 1 0 -0.537758 -0.901754 1.935338 14 1 0 -0.527338 0.847178 1.728977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452948 0.000000 3 C 2.486348 1.536708 0.000000 4 O 2.646181 2.423672 1.429892 0.000000 5 H 3.584973 3.262337 1.964199 0.961670 0.000000 6 C 1.452661 2.424955 3.786142 4.014652 4.971826 7 H 2.089359 3.360534 4.560495 4.510865 5.442210 8 H 2.095194 2.734404 4.196315 4.697582 5.629233 9 H 2.149123 2.705470 4.079345 4.334342 5.287363 10 H 1.012076 2.027694 2.569740 2.178975 3.104147 11 H 3.359249 2.163980 1.094855 2.090088 2.342856 12 H 3.006838 2.167060 1.096151 2.063582 2.308550 13 H 2.092717 1.094551 2.155393 3.298989 4.037164 14 H 2.115871 1.106306 2.159928 2.967837 3.778325 6 7 8 9 10 6 C 0.000000 7 H 1.091276 0.000000 8 H 1.093870 1.763052 0.000000 9 H 1.104079 1.780220 1.772004 0.000000 10 H 2.051828 2.354522 2.945119 2.525693 0.000000 11 H 4.498417 5.358585 4.891532 4.565350 3.413982 12 H 4.337468 5.073729 4.556742 4.817921 3.237690 13 H 2.766434 3.749628 2.626858 3.158819 2.919633 14 H 2.606191 3.610954 2.982357 2.408194 2.518966 11 12 13 14 11 H 0.000000 12 H 1.775444 0.000000 13 H 2.682774 2.318938 0.000000 14 H 2.301603 3.004290 1.761095 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1428151 2.7246575 2.3569482 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9181283685 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.34D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000096 -0.000304 -0.000039 Rot= 1.000000 0.000041 -0.000019 0.000083 Ang= 0.01 deg. 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) = -249.774571845 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000067164 -0.006427744 0.000862552 2 6 -0.000213447 0.010655926 -0.000570315 3 6 0.001297646 -0.010280816 -0.002283046 4 8 -0.001023338 0.006060781 0.001983595 5 1 0.000005450 -0.000000338 0.000000490 6 6 0.000003787 0.000002122 -0.000002405 7 1 0.000000340 0.000000593 0.000001730 8 1 0.000000252 0.000000587 -0.000000228 9 1 -0.000000108 0.000001178 0.000002977 10 1 -0.000005316 0.000001671 -0.000005226 11 1 -0.000008098 0.000002407 0.000006182 12 1 -0.000001372 -0.000009778 0.000000408 13 1 0.000007208 -0.000005449 0.000005186 14 1 0.000004159 -0.000001141 -0.000001900 ------------------------------------------------------------------- Cartesian Forces: Max 0.010655926 RMS 0.002718065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005977189 RMS 0.001290915 Search for a local minimum. Step number 6 out of a maximum of 69 on scan point 4 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.03D-07 DEPred=-9.43D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.12D-03 DXMaxT set to 1.14D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00070 0.00368 0.00395 0.01896 0.02483 Eigenvalues --- 0.04915 0.05578 0.05783 0.07052 0.07554 Eigenvalues --- 0.09725 0.11095 0.11683 0.12906 0.14058 Eigenvalues --- 0.15524 0.16049 0.16470 0.16599 0.22437 Eigenvalues --- 0.25579 0.28178 0.31562 0.33520 0.33746 Eigenvalues --- 0.34361 0.34511 0.34630 0.34707 0.35526 Eigenvalues --- 0.37042 0.40641 0.43767 0.45821 0.55309 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.11385102D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08479 -0.02173 -0.07102 0.01147 -0.00351 Iteration 1 RMS(Cart)= 0.00015464 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74567 -0.00001 -0.00005 0.00000 -0.00005 2.74562 R2 2.74513 -0.00001 0.00001 -0.00001 -0.00000 2.74513 R3 1.91255 -0.00000 0.00000 -0.00001 -0.00000 1.91254 R4 2.90396 -0.00001 0.00003 -0.00001 0.00002 2.90398 R5 2.06840 0.00000 0.00001 0.00001 0.00001 2.06842 R6 2.09062 -0.00000 0.00002 -0.00002 0.00000 2.09062 R7 2.70210 -0.00005 -0.00008 -0.00007 -0.00015 2.70195 R8 2.06898 0.00001 0.00001 0.00002 0.00003 2.06901 R9 2.07142 0.00001 0.00001 0.00002 0.00003 2.07145 R10 1.81729 0.00001 -0.00001 0.00002 0.00001 1.81730 R11 2.06221 -0.00000 -0.00001 -0.00000 -0.00001 2.06220 R12 2.06711 -0.00000 -0.00001 0.00000 -0.00000 2.06711 R13 2.08641 0.00000 -0.00001 0.00001 -0.00000 2.08641 A1 1.97473 0.00000 0.00005 -0.00003 0.00002 1.97475 A2 1.90914 0.00000 -0.00001 0.00006 0.00005 1.90919 A3 1.94524 -0.00001 0.00000 -0.00005 -0.00004 1.94520 A4 1.96362 -0.00001 -0.00001 0.00006 0.00005 1.96367 A5 1.91402 -0.00227 0.00005 -0.00002 0.00003 1.91405 A6 1.93394 0.00227 0.00004 -0.00002 0.00001 1.93395 A7 1.89958 -0.00019 -0.00006 -0.00004 -0.00010 1.89947 A8 1.89400 0.00017 0.00001 -0.00001 -0.00001 1.89399 A9 1.85519 0.00001 -0.00002 0.00003 0.00001 1.85520 A10 1.91142 -0.00002 0.00002 -0.00011 -0.00009 1.91132 A11 1.91094 -0.00053 -0.00000 -0.00005 -0.00005 1.91089 A12 1.91383 0.00055 -0.00005 0.00001 -0.00003 1.91380 A13 1.93838 -0.00232 0.00001 0.00007 0.00007 1.93845 A14 1.89960 0.00237 0.00004 0.00005 0.00009 1.89968 A15 1.88944 -0.00001 -0.00003 0.00004 0.00002 1.88945 A16 1.89984 0.00000 0.00004 0.00002 0.00006 1.89989 A17 1.91314 -0.00000 -0.00003 -0.00000 -0.00003 1.91311 A18 1.91856 0.00000 -0.00001 0.00001 -0.00000 1.91856 A19 1.98450 -0.00000 -0.00002 0.00001 -0.00001 1.98449 A20 1.87755 0.00000 0.00001 -0.00001 0.00001 1.87756 A21 1.89136 0.00000 0.00003 -0.00000 0.00003 1.89139 A22 1.87541 0.00000 0.00002 -0.00001 0.00001 1.87542 D1 -2.93486 -0.00123 -0.00004 0.00002 -0.00002 -2.93488 D2 1.23157 0.00061 0.00001 0.00005 0.00006 1.23163 D3 -0.81108 0.00062 -0.00002 0.00003 0.00002 -0.81106 D4 -0.75502 -0.00123 -0.00001 -0.00001 -0.00002 -0.75504 D5 -2.87178 0.00061 0.00005 0.00001 0.00005 -2.87173 D6 1.36876 0.00062 0.00002 -0.00001 0.00001 1.36877 D7 3.06748 0.00000 -0.00009 0.00002 -0.00006 3.06741 D8 -1.15544 0.00000 -0.00009 0.00002 -0.00008 -1.15551 D9 0.94772 0.00000 -0.00010 0.00002 -0.00007 0.94765 D10 0.90732 -0.00000 -0.00012 0.00001 -0.00011 0.90721 D11 2.96759 -0.00000 -0.00012 0.00000 -0.00012 2.96747 D12 -1.21243 -0.00000 -0.00012 0.00001 -0.00012 -1.21255 D13 0.47124 0.00598 -0.00000 0.00000 0.00000 0.47124 D14 2.60049 0.00276 0.00002 -0.00002 0.00000 2.60049 D15 -1.61207 0.00276 -0.00004 0.00001 -0.00003 -1.61210 D16 2.59622 0.00297 0.00001 -0.00000 0.00000 2.59623 D17 -1.55772 -0.00025 0.00003 -0.00003 0.00000 -1.55771 D18 0.51291 -0.00025 -0.00003 0.00000 -0.00003 0.51288 D19 -1.67509 0.00297 -0.00004 0.00001 -0.00004 -1.67513 D20 0.45416 -0.00025 -0.00002 -0.00002 -0.00004 0.45412 D21 2.52478 -0.00024 -0.00008 0.00001 -0.00007 2.52471 D22 -3.12803 -0.00142 0.00077 -0.00002 0.00075 -3.12728 D23 1.04243 0.00075 0.00075 0.00007 0.00082 1.04326 D24 -1.03597 0.00067 0.00075 -0.00004 0.00070 -1.03527 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000815 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-1.980462D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4529 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4527 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0121 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5367 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0946 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1063 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4299 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0949 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9617 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0939 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1041 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.1437 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.3857 -DE/DX = 0.0 ! ! A3 A(6,1,10) 111.4543 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.5072 -DE/DX = 0.0 ! ! A5 A(1,2,13) 109.6652 -DE/DX = -0.0023 ! ! A6 A(1,2,14) 110.8064 -DE/DX = 0.0023 ! ! A7 A(3,2,13) 108.8378 -DE/DX = -0.0002 ! ! A8 A(3,2,14) 108.5182 -DE/DX = 0.0002 ! ! A9 A(13,2,14) 106.2945 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.516 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.489 -DE/DX = -0.0005 ! ! A12 A(2,3,12) 109.6546 -DE/DX = 0.0005 ! ! A13 A(4,3,11) 111.0608 -DE/DX = -0.0023 ! ! A14 A(4,3,12) 108.8388 -DE/DX = 0.0024 ! ! A15 A(11,3,12) 108.2569 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.8527 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.6147 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.9253 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.7036 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.5756 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3671 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.4533 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -168.1551 -DE/DX = -0.0012 ! ! D2 D(6,1,2,13) 70.5637 -DE/DX = 0.0006 ! ! D3 D(6,1,2,14) -46.4713 -DE/DX = 0.0006 ! ! D4 D(10,1,2,3) -43.2596 -DE/DX = -0.0012 ! ! D5 D(10,1,2,13) -164.5407 -DE/DX = 0.0006 ! ! D6 D(10,1,2,14) 78.4242 -DE/DX = 0.0006 ! ! D7 D(2,1,6,7) 175.7536 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -66.2017 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.3005 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 51.9857 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 170.0305 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -69.4673 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 27.0003 -DE/DX = 0.006 ! ! D14 D(1,2,3,11) 148.997 -DE/DX = 0.0028 ! ! D15 D(1,2,3,12) -92.3649 -DE/DX = 0.0028 ! ! D16 D(13,2,3,4) 148.7527 -DE/DX = 0.003 ! ! D17 D(13,2,3,11) -89.2506 -DE/DX = -0.0003 ! ! D18 D(13,2,3,12) 29.3876 -DE/DX = -0.0002 ! ! D19 D(14,2,3,4) -95.9754 -DE/DX = 0.003 ! ! D20 D(14,2,3,11) 26.0213 -DE/DX = -0.0002 ! ! D21 D(14,2,3,12) 144.6594 -DE/DX = -0.0002 ! ! D22 D(2,3,4,5) -179.2231 -DE/DX = -0.0014 ! ! D23 D(11,3,4,5) 59.7269 -DE/DX = 0.0008 ! ! D24 D(12,3,4,5) -59.3569 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01753977 RMS(Int)= 0.01631804 Iteration 2 RMS(Cart)= 0.00049330 RMS(Int)= 0.01631640 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.01631640 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.01631640 Iteration 1 RMS(Cart)= 0.01123269 RMS(Int)= 0.01038840 Iteration 2 RMS(Cart)= 0.00718314 RMS(Int)= 0.01152759 Iteration 3 RMS(Cart)= 0.00458681 RMS(Int)= 0.01322095 Iteration 4 RMS(Cart)= 0.00292622 RMS(Int)= 0.01456111 Iteration 5 RMS(Cart)= 0.00186573 RMS(Int)= 0.01549236 Iteration 6 RMS(Cart)= 0.00118913 RMS(Int)= 0.01611124 Iteration 7 RMS(Cart)= 0.00075772 RMS(Int)= 0.01651461 Iteration 8 RMS(Cart)= 0.00048275 RMS(Int)= 0.01677498 Iteration 9 RMS(Cart)= 0.00030753 RMS(Int)= 0.01694214 Iteration 10 RMS(Cart)= 0.00019590 RMS(Int)= 0.01704913 Iteration 11 RMS(Cart)= 0.00012479 RMS(Int)= 0.01711749 Iteration 12 RMS(Cart)= 0.00007949 RMS(Int)= 0.01716111 Iteration 13 RMS(Cart)= 0.00005063 RMS(Int)= 0.01718893 Iteration 14 RMS(Cart)= 0.00003225 RMS(Int)= 0.01720666 Iteration 15 RMS(Cart)= 0.00002054 RMS(Int)= 0.01721796 Iteration 16 RMS(Cart)= 0.00001308 RMS(Int)= 0.01722516 Iteration 17 RMS(Cart)= 0.00000833 RMS(Int)= 0.01722975 Iteration 18 RMS(Cart)= 0.00000531 RMS(Int)= 0.01723267 Iteration 19 RMS(Cart)= 0.00000338 RMS(Int)= 0.01723453 Iteration 20 RMS(Cart)= 0.00000215 RMS(Int)= 0.01723571 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.01723647 Iteration 22 RMS(Cart)= 0.00000087 RMS(Int)= 0.01723695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.063346 -0.294922 -0.001312 2 6 0 -0.001083 -0.054100 1.430248 3 6 0 1.440135 -0.060007 1.963836 4 8 0 2.312439 0.520181 0.990123 5 1 0 3.207463 0.530544 1.341771 6 6 0 -1.383801 -0.065956 -0.561853 7 1 0 -1.348052 -0.189244 -1.645621 8 1 0 -2.088921 -0.804064 -0.168461 9 1 0 -1.793231 0.934940 -0.338784 10 1 0 0.638873 0.265679 -0.467237 11 1 0 1.484412 0.566712 2.860553 12 1 0 1.741981 -1.076949 2.240261 13 1 0 -0.550402 -0.874571 1.902705 14 1 0 -0.496666 0.880213 1.755115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453010 0.000000 3 C 2.485448 1.536834 0.000000 4 O 2.700313 2.424024 1.430262 0.000000 5 H 3.630903 3.262576 1.964475 0.961682 0.000000 6 C 1.452664 2.424978 3.788636 4.051466 5.005927 7 H 2.089351 3.360590 4.562771 4.566139 5.495027 8 H 2.095261 2.734481 4.189815 4.740033 5.666892 9 H 2.149174 2.705452 4.092265 4.335267 5.291006 10 H 1.012161 2.027869 2.580351 2.233717 3.152827 11 H 3.365745 2.153572 1.094914 2.046046 2.297153 12 H 2.982520 2.177295 1.096218 2.106915 2.353499 13 H 2.049024 1.094596 2.151625 3.312703 4.050993 14 H 2.157255 1.106383 2.163048 2.933583 3.743487 6 7 8 9 10 6 C 0.000000 7 H 1.091344 0.000000 8 H 1.093963 1.763205 0.000000 9 H 1.104168 1.780393 1.772168 0.000000 10 H 2.051864 2.354446 2.945246 2.525775 0.000000 11 H 4.509965 5.375865 4.880846 4.595029 3.446700 12 H 4.317924 5.043452 4.533456 4.816316 3.217149 13 H 2.724420 3.700884 2.581035 3.137392 2.886377 14 H 2.655295 3.665188 3.012011 2.463431 2.570204 11 12 13 14 11 H 0.000000 12 H 1.775591 0.000000 13 H 2.671187 2.325924 0.000000 14 H 2.290185 3.012871 1.761800 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2784408 2.6802353 2.3416102 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.5496081733 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.33D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.001614 0.017434 0.006025 Rot= 0.999969 -0.004372 0.000594 -0.006460 Ang= -0.90 deg. 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) = -249.775491514 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001967779 0.000434008 0.000880271 2 6 0.001205397 -0.002359194 0.001395465 3 6 -0.002391916 0.003453014 0.002561357 4 8 -0.000913405 -0.001582287 -0.001831475 5 1 0.000080412 -0.000232458 -0.000184879 6 6 -0.000502400 0.000599129 -0.000513306 7 1 -0.000064065 -0.000010710 0.000034916 8 1 0.000095221 -0.000080912 0.000103034 9 1 0.000121153 -0.000403316 -0.000242005 10 1 -0.000118465 0.000933418 -0.000780605 11 1 -0.002694848 -0.003609063 0.003529239 12 1 0.002745379 0.000322859 -0.004803587 13 1 -0.000018971 0.001707337 0.005120235 14 1 0.000488728 0.000828176 -0.005268659 ------------------------------------------------------------------- Cartesian Forces: Max 0.005268659 RMS 0.002004193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004171402 RMS 0.001589599 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 5 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00070 0.00368 0.00395 0.01897 0.02482 Eigenvalues --- 0.04849 0.05611 0.05801 0.07052 0.07555 Eigenvalues --- 0.09715 0.11133 0.11709 0.12901 0.14020 Eigenvalues --- 0.15528 0.16048 0.16470 0.16596 0.22325 Eigenvalues --- 0.25595 0.28115 0.31546 0.33517 0.33745 Eigenvalues --- 0.34360 0.34512 0.34630 0.34707 0.35493 Eigenvalues --- 0.37030 0.40542 0.43813 0.45797 0.55310 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.76166871D-03 EMin= 6.96740257D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03576460 RMS(Int)= 0.00124045 Iteration 2 RMS(Cart)= 0.00139328 RMS(Int)= 0.00030350 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00030350 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74579 0.00020 0.00000 0.00129 0.00129 2.74708 R2 2.74514 0.00057 0.00000 0.00116 0.00116 2.74630 R3 1.91271 0.00079 0.00000 0.00072 0.00072 1.91343 R4 2.90420 -0.00322 0.00000 -0.01097 -0.01097 2.89322 R5 2.06849 0.00094 0.00000 -0.00008 -0.00008 2.06841 R6 2.09076 -0.00107 0.00000 0.00054 0.00054 2.09130 R7 2.70280 0.00013 0.00000 0.00541 0.00541 2.70821 R8 2.06909 0.00072 0.00000 -0.00068 -0.00068 2.06841 R9 2.07155 -0.00076 0.00000 -0.00129 -0.00129 2.07026 R10 1.81732 0.00000 0.00000 -0.00050 -0.00050 1.81681 R11 2.06234 -0.00003 0.00000 0.00003 0.00003 2.06237 R12 2.06729 0.00003 0.00000 -0.00023 -0.00023 2.06706 R13 2.08657 -0.00046 0.00000 -0.00076 -0.00076 2.08582 A1 1.97469 0.00068 0.00000 0.00220 0.00220 1.97689 A2 1.90922 0.00017 0.00000 -0.00636 -0.00636 1.90286 A3 1.94520 -0.00066 0.00000 0.00021 0.00021 1.94540 A4 1.96235 -0.00279 0.00000 -0.00897 -0.00952 1.95283 A5 1.85409 0.00385 0.00000 0.05315 0.05335 1.90744 A6 1.99332 -0.00214 0.00000 -0.04565 -0.04574 1.94758 A7 1.89429 -0.00176 0.00000 0.00115 0.00086 1.89515 A8 1.89796 0.00320 0.00000 0.00358 0.00276 1.90072 A9 1.85611 -0.00031 0.00000 0.00034 0.00089 1.85700 A10 1.91136 -0.00318 0.00000 -0.00125 -0.00201 1.90934 A11 1.89660 -0.00078 0.00000 0.01355 0.01304 1.90964 A12 1.92766 0.00201 0.00000 -0.00961 -0.01030 1.91736 A13 1.87623 0.00417 0.00000 0.05260 0.05239 1.92862 A14 1.96065 -0.00190 0.00000 -0.05307 -0.05340 1.90725 A15 1.88951 -0.00021 0.00000 0.00154 0.00205 1.89156 A16 1.89975 0.00015 0.00000 0.00187 0.00187 1.90162 A17 1.91305 0.00007 0.00000 0.00064 0.00064 1.91369 A18 1.91855 -0.00028 0.00000 -0.00066 -0.00066 1.91789 A19 1.98447 0.00021 0.00000 0.00042 0.00042 1.98489 A20 1.87759 0.00004 0.00000 -0.00010 -0.00010 1.87749 A21 1.89143 -0.00011 0.00000 -0.00072 -0.00072 1.89071 A22 1.87544 0.00006 0.00000 0.00039 0.00039 1.87583 D1 -2.96708 -0.00067 0.00000 0.01047 0.01026 -2.95682 D2 1.24650 0.00061 0.00000 -0.01935 -0.01972 1.22678 D3 -0.79364 -0.00034 0.00000 -0.02910 -0.02853 -0.82217 D4 -0.78727 -0.00091 0.00000 0.00746 0.00725 -0.78002 D5 -2.85688 0.00036 0.00000 -0.02236 -0.02272 -2.87960 D6 1.38617 -0.00059 0.00000 -0.03210 -0.03153 1.35464 D7 3.06741 0.00020 0.00000 -0.00177 -0.00177 3.06564 D8 -1.15552 0.00012 0.00000 -0.00190 -0.00190 -1.15741 D9 0.94765 0.00015 0.00000 -0.00159 -0.00159 0.94606 D10 0.90721 -0.00002 0.00000 0.00483 0.00483 0.91205 D11 2.96747 -0.00010 0.00000 0.00471 0.00471 2.97218 D12 -1.21255 -0.00007 0.00000 0.00501 0.00501 -1.20754 D13 0.62831 -0.00177 0.00000 0.00000 0.00000 0.62832 D14 2.67313 0.00100 0.00000 0.07018 0.07025 2.74338 D15 -1.53981 0.00145 0.00000 0.07465 0.07455 -1.46526 D16 2.67415 0.00021 0.00000 0.06092 0.06091 2.73506 D17 -1.56422 0.00298 0.00000 0.13111 0.13115 -1.43307 D18 0.50602 0.00343 0.00000 0.13558 0.13546 0.64148 D19 -1.59678 0.00060 0.00000 0.06384 0.06389 -1.53289 D20 0.44803 0.00338 0.00000 0.13402 0.13414 0.58217 D21 2.51828 0.00383 0.00000 0.13849 0.13844 2.65672 D22 3.11864 0.00041 0.00000 0.06039 0.06027 -3.10428 D23 1.06105 0.00070 0.00000 0.01504 0.01432 1.07538 D24 -1.01582 -0.00061 0.00000 0.01047 0.01131 -1.00451 Item Value Threshold Converged? Maximum Force 0.003757 0.000450 NO RMS Force 0.001556 0.000300 NO Maximum Displacement 0.134404 0.001800 NO RMS Displacement 0.036024 0.001200 NO Predicted change in Energy=-1.531763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.058859 -0.297544 0.010738 2 6 0 -0.007345 -0.055936 1.443287 3 6 0 1.430423 -0.047740 1.969407 4 8 0 2.292637 0.543279 0.989035 5 1 0 3.197912 0.514746 1.311496 6 6 0 -1.374984 -0.071490 -0.562613 7 1 0 -1.329138 -0.193804 -1.646129 8 1 0 -2.081330 -0.811969 -0.176280 9 1 0 -1.789279 0.927795 -0.343313 10 1 0 0.646056 0.268655 -0.445061 11 1 0 1.471775 0.516578 2.906361 12 1 0 1.759441 -1.073436 2.169138 13 1 0 -0.564414 -0.841972 1.962777 14 1 0 -0.493096 0.901293 1.712500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453693 0.000000 3 C 2.473206 1.531028 0.000000 4 O 2.682085 2.419777 1.433124 0.000000 5 H 3.599770 3.258330 1.968058 0.961414 0.000000 6 C 1.453278 2.427821 3.779153 4.029515 4.976679 7 H 2.090354 3.363129 4.550672 4.539233 5.453785 8 H 2.095232 2.737882 4.185741 4.725065 5.643052 9 H 2.149688 2.708313 4.082502 4.311037 5.270776 10 H 1.012542 2.024389 2.558318 2.200744 3.107735 11 H 3.374947 2.157812 1.094554 2.085825 2.350137 12 H 2.926929 2.164185 1.095535 2.071402 2.308044 13 H 2.088646 1.094553 2.147143 3.321119 4.052153 14 H 2.126444 1.106670 2.160229 2.900324 3.732795 6 7 8 9 10 6 C 0.000000 7 H 1.091362 0.000000 8 H 1.093840 1.763059 0.000000 9 H 1.103768 1.779619 1.771997 0.000000 10 H 2.052833 2.357504 2.945951 2.525010 0.000000 11 H 4.525885 5.392117 4.887971 4.622116 3.460535 12 H 4.276795 4.986917 4.507868 4.786518 3.142430 13 H 2.761931 3.745548 2.622498 3.154429 2.914861 14 H 2.626818 3.630233 3.004204 2.430465 2.520509 11 12 13 14 11 H 0.000000 12 H 1.776062 0.000000 13 H 2.623371 2.344454 0.000000 14 H 2.331100 3.030181 1.762583 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1677955 2.7064698 2.3581124 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.8290656487 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.31D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.004873 0.003323 0.006058 Rot= 0.999996 -0.000156 0.000493 -0.002785 Ang= -0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.777088814 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000034686 -0.004916143 0.001529545 2 6 0.001006457 0.007921534 -0.001303478 3 6 0.001719664 -0.006681455 -0.002289462 4 8 -0.002902043 0.004206472 0.002221284 5 1 0.000153638 -0.000238562 0.000171453 6 6 0.000048309 0.000040360 -0.000133925 7 1 0.000034677 -0.000021306 0.000062111 8 1 0.000017751 -0.000011282 0.000006506 9 1 0.000068800 0.000000673 -0.000000581 10 1 -0.000358769 0.000218249 -0.000272930 11 1 -0.000482859 -0.000303845 0.000739659 12 1 0.000117363 -0.000392127 -0.000714749 13 1 -0.000028001 0.000139364 0.000851570 14 1 0.000570326 0.000038069 -0.000867004 ------------------------------------------------------------------- Cartesian Forces: Max 0.007921534 RMS 0.002068074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004522968 RMS 0.001085924 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 5 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.60D-03 DEPred=-1.53D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 1.9224D+00 9.9061D-01 Trust test= 1.04D+00 RLast= 3.30D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.00367 0.00395 0.01855 0.02493 Eigenvalues --- 0.04938 0.05597 0.05777 0.07049 0.07554 Eigenvalues --- 0.09653 0.11065 0.11560 0.12946 0.14043 Eigenvalues --- 0.15521 0.16046 0.16472 0.16594 0.22517 Eigenvalues --- 0.25531 0.28161 0.31662 0.33515 0.33745 Eigenvalues --- 0.34242 0.34418 0.34554 0.34701 0.35482 Eigenvalues --- 0.37054 0.40319 0.43690 0.45739 0.55313 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.74150729D-05 EMin= 6.95880473D-04 Quartic linear search produced a step of 0.18108. Iteration 1 RMS(Cart)= 0.02301919 RMS(Int)= 0.00141414 Iteration 2 RMS(Cart)= 0.00145633 RMS(Int)= 0.00006559 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00006554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006554 Iteration 1 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000312 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74708 -0.00039 0.00023 -0.00268 -0.00244 2.74464 R2 2.74630 -0.00013 0.00021 0.00014 0.00035 2.74665 R3 1.91343 -0.00000 0.00013 -0.00042 -0.00029 1.91314 R4 2.89322 -0.00128 -0.00199 -0.00132 -0.00331 2.88992 R5 2.06841 0.00032 -0.00001 0.00084 0.00083 2.06924 R6 2.09130 -0.00043 0.00010 -0.00032 -0.00022 2.09108 R7 2.70821 -0.00166 0.00098 -0.00675 -0.00577 2.70244 R8 2.06841 0.00046 -0.00012 0.00192 0.00179 2.07020 R9 2.07026 0.00027 -0.00023 0.00166 0.00143 2.07169 R10 1.81681 0.00021 -0.00009 0.00044 0.00035 1.81716 R11 2.06237 -0.00006 0.00001 -0.00043 -0.00042 2.06195 R12 2.06706 -0.00000 -0.00004 -0.00019 -0.00023 2.06682 R13 2.08582 -0.00003 -0.00014 -0.00013 -0.00026 2.08556 A1 1.97689 0.00013 0.00040 -0.00001 0.00039 1.97728 A2 1.90286 0.00020 -0.00115 0.00265 0.00150 1.90436 A3 1.94540 -0.00035 0.00004 -0.00293 -0.00290 1.94251 A4 1.95283 0.00010 -0.00172 0.00419 0.00234 1.95517 A5 1.90744 -0.00137 0.00966 0.00096 0.01066 1.91809 A6 1.94758 0.00144 -0.00828 -0.00031 -0.00862 1.93896 A7 1.89515 -0.00056 0.00016 -0.00088 -0.00082 1.89433 A8 1.90072 0.00017 0.00050 -0.00444 -0.00410 1.89661 A9 1.85700 0.00018 0.00016 0.00026 0.00054 1.85754 A10 1.90934 -0.00194 -0.00036 -0.00663 -0.00717 1.90218 A11 1.90964 -0.00018 0.00236 0.00109 0.00338 1.91302 A12 1.91736 0.00059 -0.00186 -0.00411 -0.00614 1.91122 A13 1.92862 -0.00079 0.00949 0.00180 0.01126 1.93988 A14 1.90725 0.00235 -0.00967 0.00609 -0.00372 1.90353 A15 1.89156 0.00001 0.00037 0.00182 0.00229 1.89385 A16 1.90162 -0.00037 0.00034 -0.00064 -0.00030 1.90132 A17 1.91369 -0.00005 0.00012 -0.00144 -0.00132 1.91237 A18 1.91789 -0.00000 -0.00012 -0.00020 -0.00032 1.91757 A19 1.98489 -0.00006 0.00008 -0.00062 -0.00055 1.98435 A20 1.87749 0.00002 -0.00002 0.00060 0.00059 1.87808 A21 1.89071 0.00005 -0.00013 0.00092 0.00079 1.89150 A22 1.87583 0.00005 0.00007 0.00085 0.00092 1.87675 D1 -2.95682 -0.00095 0.00186 -0.00533 -0.00350 -2.96032 D2 1.22678 0.00060 -0.00357 -0.00755 -0.01122 1.21556 D3 -0.82217 0.00038 -0.00517 -0.00829 -0.01334 -0.83550 D4 -0.78002 -0.00115 0.00131 -0.00714 -0.00585 -0.78587 D5 -2.87960 0.00040 -0.00411 -0.00936 -0.01357 -2.89317 D6 1.35464 0.00018 -0.00571 -0.01010 -0.01569 1.33895 D7 3.06564 0.00006 -0.00032 0.00190 0.00158 3.06723 D8 -1.15741 0.00005 -0.00034 0.00166 0.00132 -1.15609 D9 0.94606 0.00008 -0.00029 0.00220 0.00191 0.94796 D10 0.91205 -0.00004 0.00088 0.00067 0.00155 0.91360 D11 2.97218 -0.00004 0.00085 0.00043 0.00128 2.97346 D12 -1.20754 -0.00002 0.00091 0.00096 0.00187 -1.20567 D13 0.62832 0.00452 0.00000 0.00000 0.00001 0.62832 D14 2.74338 0.00222 0.01272 -0.00125 0.01148 2.75485 D15 -1.46526 0.00247 0.01350 -0.00084 0.01262 -1.45264 D16 2.73506 0.00251 0.01103 0.00325 0.01428 2.74934 D17 -1.43307 0.00020 0.02375 0.00200 0.02575 -1.40732 D18 0.64148 0.00046 0.02453 0.00241 0.02689 0.66837 D19 -1.53289 0.00250 0.01157 0.00070 0.01229 -1.52060 D20 0.58217 0.00020 0.02429 -0.00055 0.02376 0.60594 D21 2.65672 0.00046 0.02507 -0.00014 0.02490 2.68162 D22 -3.10428 -0.00089 0.01091 0.11078 0.12166 -2.98262 D23 1.07538 0.00108 0.00259 0.11255 0.11501 1.19039 D24 -1.00451 0.00009 0.00205 0.10543 0.10764 -0.89687 Item Value Threshold Converged? Maximum Force 0.001952 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.116853 0.001800 NO RMS Displacement 0.023209 0.001200 NO Predicted change in Energy=-7.918305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.052092 -0.288063 0.012878 2 6 0 -0.006600 -0.053631 1.445511 3 6 0 1.426745 -0.034888 1.978295 4 8 0 2.278482 0.569086 1.001123 5 1 0 3.194168 0.452910 1.270746 6 6 0 -1.369654 -0.075253 -0.562708 7 1 0 -1.318547 -0.193198 -1.646249 8 1 0 -2.067742 -0.825621 -0.180824 9 1 0 -1.795437 0.918416 -0.340610 10 1 0 0.644744 0.290154 -0.439913 11 1 0 1.459789 0.514882 2.925283 12 1 0 1.763022 -1.062315 2.160413 13 1 0 -0.562484 -0.838209 1.969381 14 1 0 -0.494594 0.904186 1.708018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452400 0.000000 3 C 2.472634 1.529277 0.000000 4 O 2.672621 2.409742 1.430072 0.000000 5 H 3.559421 3.245311 1.965288 0.961601 0.000000 6 C 1.453465 2.427206 3.778647 4.021149 4.946614 7 H 2.089404 3.361497 4.549616 4.530813 5.412108 8 H 2.095074 2.736648 4.183120 4.715068 5.606193 9 H 2.149371 2.708327 4.082715 4.303381 5.263965 10 H 1.012390 2.024170 2.562208 2.196244 3.074478 11 H 3.378255 2.159451 1.095502 2.091791 2.397792 12 H 2.916507 2.158725 1.096292 2.066669 2.266185 13 H 2.095487 1.094993 2.145328 3.314979 4.033300 14 H 2.119143 1.106553 2.155564 2.881309 3.741902 6 7 8 9 10 6 C 0.000000 7 H 1.091139 0.000000 8 H 1.093716 1.763157 0.000000 9 H 1.103628 1.779832 1.772384 0.000000 10 H 2.050951 2.354439 2.944429 2.521717 0.000000 11 H 4.529911 5.396242 4.887569 4.628757 3.469777 12 H 4.266538 4.974144 4.495795 4.779230 3.137103 13 H 2.764978 3.749727 2.624756 3.153087 2.921524 14 H 2.623210 3.624121 3.005786 2.426782 2.507735 11 12 13 14 11 H 0.000000 12 H 1.778912 0.000000 13 H 2.614228 2.344077 0.000000 14 H 2.335146 3.027973 1.763195 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1779013 2.7168810 2.3666249 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.0508119772 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.43D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.001214 0.011924 0.004993 Rot= 0.999994 -0.001354 0.000992 -0.003097 Ang= -0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.777149114 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000384586 -0.006258670 0.000838979 2 6 -0.000250384 0.010076874 -0.000224906 3 6 0.001169137 -0.009460102 -0.003184064 4 8 -0.000541578 0.005496621 0.002631871 5 1 -0.000020030 0.000160877 -0.000014381 6 6 0.000233009 -0.000189762 0.000149755 7 1 -0.000077229 0.000011540 -0.000085310 8 1 -0.000105319 0.000021398 -0.000034643 9 1 -0.000036397 0.000055470 0.000015355 10 1 0.000010973 0.000049618 0.000165208 11 1 0.000002858 -0.000098376 -0.000098598 12 1 0.000050106 0.000113103 0.000005432 13 1 -0.000143413 0.000067114 -0.000152190 14 1 0.000092851 -0.000045706 -0.000012509 ------------------------------------------------------------------- Cartesian Forces: Max 0.010076874 RMS 0.002583854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005834348 RMS 0.001268203 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 5 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.03D-05 DEPred=-7.92D-05 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.9224D+00 6.3041D-01 Trust test= 7.62D-01 RLast= 2.10D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00091 0.00362 0.00390 0.01606 0.02502 Eigenvalues --- 0.04981 0.05592 0.05798 0.07056 0.07567 Eigenvalues --- 0.09676 0.11016 0.11729 0.12984 0.13966 Eigenvalues --- 0.15528 0.16064 0.16496 0.16596 0.22713 Eigenvalues --- 0.25764 0.28190 0.31690 0.33536 0.33753 Eigenvalues --- 0.34347 0.34513 0.34608 0.34734 0.35550 Eigenvalues --- 0.37003 0.41087 0.43748 0.45826 0.55313 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.41409860D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38269 0.61731 Iteration 1 RMS(Cart)= 0.01534323 RMS(Int)= 0.00063052 Iteration 2 RMS(Cart)= 0.00064508 RMS(Int)= 0.00001003 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001002 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74464 -0.00000 0.00151 -0.00115 0.00036 2.74499 R2 2.74665 -0.00005 -0.00022 0.00031 0.00009 2.74674 R3 1.91314 -0.00004 0.00018 -0.00005 0.00012 1.91326 R4 2.88992 0.00034 0.00204 -0.00217 -0.00012 2.88979 R5 2.06924 -0.00005 -0.00051 0.00023 -0.00028 2.06895 R6 2.09108 -0.00008 0.00014 -0.00042 -0.00028 2.09080 R7 2.70244 0.00027 0.00356 -0.00256 0.00100 2.70344 R8 2.07020 -0.00013 -0.00111 0.00047 -0.00063 2.06957 R9 2.07169 -0.00009 -0.00088 0.00078 -0.00010 2.07159 R10 1.81716 -0.00004 -0.00022 0.00019 -0.00003 1.81714 R11 2.06195 0.00008 0.00026 0.00000 0.00026 2.06222 R12 2.06682 0.00004 0.00015 -0.00008 0.00007 2.06689 R13 2.08556 0.00007 0.00016 0.00004 0.00021 2.08576 A1 1.97728 -0.00001 -0.00024 -0.00063 -0.00087 1.97641 A2 1.90436 -0.00013 -0.00093 -0.00134 -0.00227 1.90209 A3 1.94251 0.00010 0.00179 -0.00262 -0.00084 1.94167 A4 1.95517 -0.00005 -0.00145 0.00020 -0.00124 1.95394 A5 1.91809 -0.00235 -0.00658 0.00645 -0.00012 1.91797 A6 1.93896 0.00227 0.00532 -0.00624 -0.00093 1.93803 A7 1.89433 0.00003 0.00051 0.00187 0.00240 1.89673 A8 1.89661 0.00009 0.00253 -0.00317 -0.00062 1.89599 A9 1.85754 -0.00001 -0.00033 0.00102 0.00067 1.85821 A10 1.90218 0.00063 0.00442 -0.00291 0.00153 1.90371 A11 1.91302 -0.00072 -0.00208 0.00141 -0.00069 1.91233 A12 1.91122 0.00052 0.00379 -0.00305 0.00077 1.91199 A13 1.93988 -0.00247 -0.00695 0.00833 0.00137 1.94124 A14 1.90353 0.00207 0.00229 -0.00505 -0.00271 1.90082 A15 1.89385 0.00001 -0.00141 0.00112 -0.00030 1.89355 A16 1.90132 0.00015 0.00018 -0.00007 0.00011 1.90143 A17 1.91237 0.00010 0.00082 -0.00003 0.00079 1.91316 A18 1.91757 0.00014 0.00020 0.00048 0.00068 1.91825 A19 1.98435 -0.00004 0.00034 -0.00074 -0.00040 1.98395 A20 1.87808 -0.00008 -0.00036 0.00011 -0.00025 1.87782 A21 1.89150 -0.00005 -0.00049 0.00001 -0.00048 1.89102 A22 1.87675 -0.00007 -0.00057 0.00020 -0.00037 1.87638 D1 -2.96032 -0.00114 0.00216 -0.01110 -0.00895 -2.96927 D2 1.21556 0.00047 0.00692 -0.01802 -0.01108 1.20448 D3 -0.83550 0.00057 0.00823 -0.01950 -0.01127 -0.84678 D4 -0.78587 -0.00111 0.00361 -0.01599 -0.01238 -0.79825 D5 -2.89317 0.00050 0.00838 -0.02291 -0.01452 -2.90769 D6 1.33895 0.00060 0.00969 -0.02439 -0.01471 1.32424 D7 3.06723 -0.00007 -0.00098 0.00029 -0.00069 3.06654 D8 -1.15609 -0.00003 -0.00081 0.00069 -0.00012 -1.15621 D9 0.94796 -0.00005 -0.00118 0.00080 -0.00037 0.94759 D10 0.91360 0.00003 -0.00095 0.00456 0.00361 0.91720 D11 2.97346 0.00007 -0.00079 0.00497 0.00418 2.97764 D12 -1.20567 0.00005 -0.00115 0.00508 0.00392 -1.20175 D13 0.62832 0.00583 -0.00000 0.00000 -0.00001 0.62831 D14 2.75485 0.00274 -0.00709 0.00931 0.00222 2.75707 D15 -1.45264 0.00264 -0.00779 0.00969 0.00191 -1.45074 D16 2.74934 0.00288 -0.00882 0.00950 0.00068 2.75001 D17 -1.40732 -0.00022 -0.01590 0.01880 0.00291 -1.40441 D18 0.66837 -0.00032 -0.01660 0.01918 0.00259 0.67097 D19 -1.52060 0.00293 -0.00759 0.01002 0.00242 -1.51817 D20 0.60594 -0.00017 -0.01467 0.01932 0.00465 0.61059 D21 2.68162 -0.00027 -0.01537 0.01970 0.00434 2.68596 D22 -2.98262 -0.00150 -0.07510 -0.00789 -0.08298 -3.06560 D23 1.19039 0.00054 -0.07100 -0.01300 -0.08400 1.10639 D24 -0.89687 0.00073 -0.06644 -0.01629 -0.08274 -0.97961 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.072106 0.001800 NO RMS Displacement 0.015233 0.001200 NO Predicted change in Energy=-1.213410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.053540 -0.289263 0.010846 2 6 0 -0.005461 -0.051367 1.443014 3 6 0 1.428765 -0.044264 1.973514 4 8 0 2.286467 0.549289 0.994401 5 1 0 3.196330 0.491067 1.300026 6 6 0 -1.372610 -0.077436 -0.561766 7 1 0 -1.325067 -0.196934 -1.645439 8 1 0 -2.070382 -0.826616 -0.176884 9 1 0 -1.797443 0.916874 -0.340174 10 1 0 0.640971 0.291118 -0.442890 11 1 0 1.467122 0.505680 2.919813 12 1 0 1.757396 -1.074001 2.156220 13 1 0 -0.569885 -0.828291 1.968841 14 1 0 -0.482863 0.912601 1.701823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452589 0.000000 3 C 2.471704 1.529211 0.000000 4 O 2.673235 2.411426 1.430601 0.000000 5 H 3.582256 3.250562 1.965821 0.961587 0.000000 6 C 1.453513 2.426710 3.778419 4.025330 4.966355 7 H 2.090116 3.361710 4.550134 4.535282 5.439866 8 H 2.095624 2.736600 4.180947 4.716689 5.626350 9 H 2.149226 2.707111 4.084771 4.312137 5.273456 10 H 1.012455 2.022822 2.563612 2.200025 3.099612 11 H 3.377342 2.158642 1.095167 2.092950 2.369406 12 H 2.915122 2.159192 1.096238 2.065142 2.291950 13 H 2.095450 1.094842 2.146934 3.317530 4.046282 14 H 2.118537 1.106403 2.154932 2.881255 3.724996 6 7 8 9 10 6 C 0.000000 7 H 1.091277 0.000000 8 H 1.093751 1.763135 0.000000 9 H 1.103737 1.779725 1.772263 0.000000 10 H 2.050482 2.355765 2.944746 2.519520 0.000000 11 H 4.530507 5.397361 4.886561 4.631844 3.469341 12 H 4.263512 4.972267 4.489595 4.778331 3.140912 13 H 2.759008 3.745922 2.618326 3.143891 2.921592 14 H 2.625959 3.625539 3.012413 2.428557 2.499808 11 12 13 14 11 H 0.000000 12 H 1.778406 0.000000 13 H 2.614044 2.347706 0.000000 14 H 2.334850 3.028502 1.763399 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2109598 2.7130104 2.3637541 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.0153028910 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.29D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000358 -0.008082 -0.003067 Rot= 0.999997 0.001074 -0.000502 0.002179 Ang= 0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.777154972 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000461148 -0.006240347 0.000934085 2 6 0.000258045 0.010290250 -0.000629484 3 6 0.001373035 -0.009731119 -0.003068098 4 8 -0.001249829 0.005761144 0.002678484 5 1 0.000049120 -0.000046580 -0.000011484 6 6 0.000105913 0.000031474 0.000026359 7 1 -0.000003738 -0.000001382 0.000009389 8 1 0.000007631 -0.000004386 0.000004014 9 1 -0.000048244 0.000018223 -0.000006599 10 1 0.000006673 -0.000082946 -0.000085865 11 1 0.000012013 0.000108928 -0.000013359 12 1 -0.000058049 -0.000068791 0.000138527 13 1 0.000045622 -0.000032338 -0.000096300 14 1 -0.000037045 -0.000002130 0.000120330 ------------------------------------------------------------------- Cartesian Forces: Max 0.010290250 RMS 0.002647560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005925101 RMS 0.001282342 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 5 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.86D-06 DEPred=-1.21D-05 R= 4.83D-01 Trust test= 4.83D-01 RLast= 1.48D-01 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00124 0.00370 0.00401 0.01826 0.02523 Eigenvalues --- 0.04976 0.05597 0.05796 0.07058 0.07565 Eigenvalues --- 0.09658 0.11028 0.11746 0.12911 0.13970 Eigenvalues --- 0.15511 0.16064 0.16449 0.16652 0.23004 Eigenvalues --- 0.25797 0.28219 0.31637 0.33506 0.33744 Eigenvalues --- 0.34367 0.34517 0.34614 0.34729 0.35513 Eigenvalues --- 0.37008 0.41376 0.43763 0.45827 0.55312 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.10488289D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60538 0.31751 0.07711 Iteration 1 RMS(Cart)= 0.00462141 RMS(Int)= 0.00004707 Iteration 2 RMS(Cart)= 0.00004965 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74499 0.00017 0.00005 0.00014 0.00019 2.74518 R2 2.74674 -0.00006 -0.00006 -0.00016 -0.00023 2.74651 R3 1.91326 -0.00000 -0.00003 -0.00004 -0.00006 1.91320 R4 2.88979 0.00000 0.00030 0.00008 0.00038 2.89017 R5 2.06895 -0.00005 0.00005 -0.00004 0.00001 2.06896 R6 2.09080 0.00004 0.00013 -0.00009 0.00004 2.09084 R7 2.70344 -0.00018 0.00005 -0.00039 -0.00034 2.70310 R8 2.06957 0.00004 0.00011 0.00006 0.00017 2.06974 R9 2.07159 0.00007 -0.00007 0.00011 0.00004 2.07163 R10 1.81714 0.00005 -0.00002 0.00005 0.00003 1.81717 R11 2.06222 -0.00001 -0.00007 0.00004 -0.00003 2.06218 R12 2.06689 -0.00000 -0.00001 0.00003 0.00002 2.06691 R13 2.08576 0.00003 -0.00006 0.00011 0.00005 2.08581 A1 1.97641 -0.00006 0.00031 -0.00011 0.00020 1.97661 A2 1.90209 0.00010 0.00078 0.00021 0.00099 1.90308 A3 1.94167 -0.00003 0.00055 -0.00009 0.00047 1.94214 A4 1.95394 0.00013 0.00031 0.00036 0.00067 1.95461 A5 1.91797 -0.00235 -0.00077 -0.00017 -0.00095 1.91703 A6 1.93803 0.00227 0.00103 -0.00012 0.00091 1.93894 A7 1.89673 -0.00019 -0.00088 0.00042 -0.00046 1.89627 A8 1.89599 0.00008 0.00056 -0.00053 0.00003 1.89603 A9 1.85821 0.00003 -0.00031 0.00003 -0.00028 1.85794 A10 1.90371 -0.00021 -0.00005 -0.00032 -0.00037 1.90334 A11 1.91233 -0.00046 0.00001 -0.00030 -0.00029 1.91205 A12 1.91199 0.00054 0.00017 0.00008 0.00025 1.91225 A13 1.94124 -0.00228 -0.00141 0.00016 -0.00124 1.94000 A14 1.90082 0.00249 0.00136 0.00040 0.00176 1.90258 A15 1.89355 -0.00003 -0.00006 -0.00001 -0.00007 1.89348 A16 1.90143 0.00000 -0.00002 0.00025 0.00023 1.90165 A17 1.91316 -0.00000 -0.00021 0.00013 -0.00008 1.91308 A18 1.91825 -0.00003 -0.00024 0.00015 -0.00009 1.91816 A19 1.98395 0.00006 0.00020 0.00010 0.00030 1.98425 A20 1.87782 0.00000 0.00005 -0.00014 -0.00008 1.87774 A21 1.89102 -0.00002 0.00013 -0.00010 0.00003 1.89106 A22 1.87638 -0.00002 0.00007 -0.00017 -0.00010 1.87628 D1 -2.96927 -0.00116 0.00380 0.00052 0.00432 -2.96495 D2 1.20448 0.00060 0.00524 -0.00013 0.00511 1.20959 D3 -0.84678 0.00064 0.00548 0.00001 0.00548 -0.84130 D4 -0.79825 -0.00117 0.00534 0.00049 0.00582 -0.79243 D5 -2.90769 0.00059 0.00678 -0.00017 0.00661 -2.90108 D6 1.32424 0.00064 0.00702 -0.00003 0.00699 1.33122 D7 3.06654 0.00004 0.00015 0.00016 0.00031 3.06685 D8 -1.15621 0.00002 -0.00005 0.00017 0.00011 -1.15610 D9 0.94759 0.00002 0.00000 0.00012 0.00012 0.94771 D10 0.91720 -0.00002 -0.00154 0.00004 -0.00151 0.91570 D11 2.97764 -0.00004 -0.00175 0.00004 -0.00170 2.97593 D12 -1.20175 -0.00004 -0.00169 -0.00000 -0.00170 -1.20344 D13 0.62831 0.00593 0.00000 0.00000 0.00001 0.62832 D14 2.75707 0.00268 -0.00176 -0.00018 -0.00195 2.75513 D15 -1.45074 0.00270 -0.00173 -0.00033 -0.00206 -1.45279 D16 2.75001 0.00294 -0.00137 0.00031 -0.00106 2.74895 D17 -1.40441 -0.00031 -0.00313 0.00012 -0.00301 -1.40742 D18 0.67097 -0.00029 -0.00310 -0.00003 -0.00312 0.66784 D19 -1.51817 0.00291 -0.00190 0.00029 -0.00162 -1.51979 D20 0.61059 -0.00033 -0.00367 0.00010 -0.00357 0.60702 D21 2.68596 -0.00032 -0.00363 -0.00005 -0.00368 2.68228 D22 -3.06560 -0.00136 0.02336 -0.00023 0.02313 -3.04247 D23 1.10639 0.00080 0.02428 0.00025 0.02453 1.13092 D24 -0.97961 0.00064 0.02435 -0.00009 0.02426 -0.95536 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.018273 0.001800 NO RMS Displacement 0.004630 0.001200 NO Predicted change in Energy=-2.590535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.053535 -0.289863 0.011225 2 6 0 -0.005778 -0.052848 1.443652 3 6 0 1.428404 -0.041617 1.974787 4 8 0 2.284092 0.555301 0.996221 5 1 0 3.196089 0.481397 1.291994 6 6 0 -1.371882 -0.076157 -0.562048 7 1 0 -1.323788 -0.195458 -1.645700 8 1 0 -2.070759 -0.824679 -0.177859 9 1 0 -1.795885 0.918535 -0.340455 10 1 0 0.642565 0.288478 -0.442608 11 1 0 1.464722 0.509593 2.920534 12 1 0 1.759703 -1.070253 2.158988 13 1 0 -0.567266 -0.832756 1.968215 14 1 0 -0.486880 0.908782 1.704396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452688 0.000000 3 C 2.472518 1.529414 0.000000 4 O 2.673765 2.411129 1.430421 0.000000 5 H 3.577048 3.249672 1.965823 0.961604 0.000000 6 C 1.453393 2.426853 3.778667 4.024063 4.961320 7 H 2.089941 3.361782 4.550401 4.534333 5.432998 8 H 2.095464 2.736634 4.182249 4.716729 5.621920 9 H 2.149345 2.707601 4.083903 4.308694 5.270273 10 H 1.012422 2.023568 2.563260 2.199098 3.092983 11 H 3.377620 2.158678 1.095258 2.091994 2.377093 12 H 2.917143 2.159569 1.096258 2.066262 2.285279 13 H 2.094866 1.094848 2.146774 3.316883 4.043156 14 H 2.119285 1.106426 2.155152 2.881795 3.730548 6 7 8 9 10 6 C 0.000000 7 H 1.091259 0.000000 8 H 1.093762 1.763077 0.000000 9 H 1.103763 1.779753 1.772227 0.000000 10 H 2.050664 2.355455 2.944713 2.520603 0.000000 11 H 4.529658 5.396607 4.886711 4.629561 3.469230 12 H 4.266039 4.974819 4.493728 4.779612 3.140453 13 H 2.760812 3.746846 2.620342 3.147456 2.921117 14 H 2.624901 3.625314 3.009393 2.427963 2.504006 11 12 13 14 11 H 0.000000 12 H 1.778448 0.000000 13 H 2.614915 2.346823 0.000000 14 H 2.333900 3.028261 1.763240 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1987922 2.7136797 2.3642862 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.0143405413 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.33D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000294 0.002221 0.000787 Rot= 1.000000 -0.000366 0.000120 -0.000663 Ang= -0.09 deg. 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) = -249.777157656 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000358680 -0.006160852 0.000997975 2 6 0.000148723 0.010073064 -0.000583621 3 6 0.001238418 -0.009471891 -0.003006679 4 8 -0.001063292 0.005576096 0.002582330 5 1 0.000010541 -0.000003237 0.000001590 6 6 0.000058003 -0.000013523 0.000024371 7 1 -0.000010304 0.000002391 -0.000006592 8 1 -0.000011589 -0.000001148 -0.000001335 9 1 -0.000013350 0.000008788 -0.000000946 10 1 -0.000000913 -0.000006525 -0.000005282 11 1 -0.000013343 -0.000000264 0.000010167 12 1 0.000003062 -0.000007242 0.000008812 13 1 0.000003205 0.000004862 -0.000020044 14 1 0.000009518 -0.000000518 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.010073064 RMS 0.002582442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005780283 RMS 0.001249480 Search for a local minimum. Step number 5 out of a maximum of 69 on scan point 5 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.68D-06 DEPred=-2.59D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-02 DXNew= 1.9224D+00 1.3418D-01 Trust test= 1.04D+00 RLast= 4.47D-02 DXMaxT set to 1.14D+00 ITU= 1 0 1 1 0 Eigenvalues --- 0.00123 0.00370 0.00405 0.01866 0.02520 Eigenvalues --- 0.04935 0.05599 0.05798 0.07056 0.07567 Eigenvalues --- 0.09648 0.11039 0.11748 0.12641 0.14052 Eigenvalues --- 0.15466 0.16051 0.16355 0.16623 0.22707 Eigenvalues --- 0.25785 0.28180 0.31689 0.33341 0.33719 Eigenvalues --- 0.34264 0.34519 0.34619 0.34725 0.35404 Eigenvalues --- 0.37048 0.40436 0.43823 0.45842 0.55286 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.42257140D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18644 -0.12758 -0.04492 -0.01394 Iteration 1 RMS(Cart)= 0.00024397 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74518 0.00003 0.00002 0.00003 0.00005 2.74524 R2 2.74651 -0.00003 -0.00003 -0.00006 -0.00009 2.74642 R3 1.91320 -0.00000 -0.00001 -0.00000 -0.00001 1.91319 R4 2.89017 -0.00000 0.00002 0.00001 0.00003 2.89020 R5 2.06896 -0.00001 -0.00000 -0.00004 -0.00004 2.06892 R6 2.09084 -0.00000 -0.00001 -0.00000 -0.00001 2.09083 R7 2.70310 -0.00007 -0.00009 -0.00014 -0.00023 2.70288 R8 2.06974 0.00001 0.00002 0.00001 0.00003 2.06977 R9 2.07163 0.00001 0.00002 0.00001 0.00003 2.07166 R10 1.81717 0.00001 0.00001 0.00001 0.00002 1.81719 R11 2.06218 0.00001 0.00000 0.00001 0.00002 2.06220 R12 2.06691 0.00001 0.00000 0.00002 0.00002 2.06693 R13 2.08581 0.00001 0.00002 0.00003 0.00004 2.08585 A1 1.97661 -0.00001 -0.00001 -0.00003 -0.00003 1.97657 A2 1.90308 0.00001 0.00007 -0.00000 0.00007 1.90315 A3 1.94214 0.00000 -0.00000 0.00004 0.00004 1.94218 A4 1.95461 -0.00000 0.00009 -0.00001 0.00008 1.95469 A5 1.91703 -0.00223 -0.00003 -0.00008 -0.00012 1.91691 A6 1.93894 0.00221 -0.00001 -0.00000 -0.00001 1.93893 A7 1.89627 -0.00016 0.00004 0.00005 0.00010 1.89636 A8 1.89603 0.00015 -0.00009 -0.00002 -0.00010 1.89592 A9 1.85794 0.00001 -0.00000 0.00006 0.00005 1.85799 A10 1.90334 -0.00004 -0.00008 -0.00007 -0.00015 1.90319 A11 1.91205 -0.00051 -0.00005 -0.00007 -0.00012 1.91192 A12 1.91225 0.00054 0.00001 0.00006 0.00006 1.91231 A13 1.94000 -0.00224 0.00001 0.00013 0.00013 1.94013 A14 1.90258 0.00231 0.00012 -0.00000 0.00011 1.90269 A15 1.89348 -0.00001 0.00000 -0.00003 -0.00003 1.89345 A16 1.90165 -0.00000 0.00004 0.00002 0.00006 1.90171 A17 1.91308 0.00001 0.00001 0.00006 0.00007 1.91315 A18 1.91816 0.00001 0.00002 0.00005 0.00007 1.91823 A19 1.98425 0.00001 0.00002 0.00003 0.00005 1.98430 A20 1.87774 -0.00001 -0.00002 -0.00004 -0.00006 1.87768 A21 1.89106 -0.00001 -0.00001 -0.00005 -0.00006 1.89099 A22 1.87628 -0.00001 -0.00003 -0.00005 -0.00008 1.87620 D1 -2.96495 -0.00117 0.00023 -0.00000 0.00023 -2.96472 D2 1.20959 0.00057 0.00014 -0.00001 0.00013 1.20972 D3 -0.84130 0.00060 0.00017 -0.00003 0.00014 -0.84115 D4 -0.79243 -0.00117 0.00028 0.00003 0.00031 -0.79212 D5 -2.90108 0.00057 0.00019 0.00002 0.00021 -2.90087 D6 1.33122 0.00060 0.00022 0.00000 0.00022 1.33145 D7 3.06685 0.00000 0.00004 -0.00013 -0.00009 3.06677 D8 -1.15610 0.00000 0.00003 -0.00011 -0.00008 -1.15617 D9 0.94771 0.00000 0.00003 -0.00012 -0.00009 0.94762 D10 0.91570 -0.00000 -0.00005 -0.00013 -0.00018 0.91552 D11 2.97593 -0.00000 -0.00005 -0.00011 -0.00017 2.97576 D12 -1.20344 -0.00000 -0.00006 -0.00013 -0.00019 -1.20363 D13 0.62832 0.00578 0.00000 0.00000 0.00000 0.62832 D14 2.75513 0.00267 -0.00007 0.00007 -0.00000 2.75512 D15 -1.45279 0.00267 -0.00010 0.00002 -0.00008 -1.45287 D16 2.74895 0.00287 0.00004 -0.00006 -0.00003 2.74893 D17 -1.40742 -0.00024 -0.00003 -0.00000 -0.00003 -1.40746 D18 0.66784 -0.00024 -0.00005 -0.00005 -0.00011 0.66773 D19 -1.51979 0.00288 0.00001 0.00002 0.00003 -1.51976 D20 0.60702 -0.00023 -0.00006 0.00009 0.00003 0.60705 D21 2.68228 -0.00023 -0.00008 0.00004 -0.00005 2.68224 D22 -3.04247 -0.00136 0.00112 -0.00003 0.00109 -3.04138 D23 1.13092 0.00072 0.00123 0.00003 0.00126 1.13217 D24 -0.95536 0.00064 0.00115 -0.00001 0.00115 -0.95421 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000886 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-6.941421D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4527 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4534 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0124 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5294 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0948 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1064 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4304 -DE/DX = -0.0001 ! ! R8 R(3,11) 1.0953 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9616 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0938 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1038 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.2514 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.0387 -DE/DX = 0.0 ! ! A3 A(6,1,10) 111.2762 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9911 -DE/DX = 0.0 ! ! A5 A(1,2,13) 109.8376 -DE/DX = -0.0022 ! ! A6 A(1,2,14) 111.0932 -DE/DX = 0.0022 ! ! A7 A(3,2,13) 108.6481 -DE/DX = -0.0002 ! ! A8 A(3,2,14) 108.6342 -DE/DX = 0.0001 ! ! A9 A(13,2,14) 106.452 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.0531 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.5521 -DE/DX = -0.0005 ! ! A12 A(2,3,12) 109.5636 -DE/DX = 0.0005 ! ! A13 A(4,3,11) 111.1538 -DE/DX = -0.0022 ! ! A14 A(4,3,12) 109.0096 -DE/DX = 0.0023 ! ! A15 A(11,3,12) 108.4885 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.9567 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.6112 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.9024 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.6889 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.5868 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3495 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.5031 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -169.8791 -DE/DX = -0.0012 ! ! D2 D(6,1,2,13) 69.3043 -DE/DX = 0.0006 ! ! D3 D(6,1,2,14) -48.2027 -DE/DX = 0.0006 ! ! D4 D(10,1,2,3) -45.4029 -DE/DX = -0.0012 ! ! D5 D(10,1,2,13) -166.2194 -DE/DX = 0.0006 ! ! D6 D(10,1,2,14) 76.2735 -DE/DX = 0.0006 ! ! D7 D(2,1,6,7) 175.7177 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -66.2396 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.3 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 52.4656 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 170.5083 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -68.9521 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 36.0 -DE/DX = 0.0058 ! ! D14 D(1,2,3,11) 157.8572 -DE/DX = 0.0027 ! ! D15 D(1,2,3,12) -83.2388 -DE/DX = 0.0027 ! ! D16 D(13,2,3,4) 157.5033 -DE/DX = 0.0029 ! ! D17 D(13,2,3,11) -80.6395 -DE/DX = -0.0002 ! ! D18 D(13,2,3,12) 38.2644 -DE/DX = -0.0002 ! ! D19 D(14,2,3,4) -87.0777 -DE/DX = 0.0029 ! ! D20 D(14,2,3,11) 34.7796 -DE/DX = -0.0002 ! ! D21 D(14,2,3,12) 153.6835 -DE/DX = -0.0002 ! ! D22 D(2,3,4,5) -174.3206 -DE/DX = -0.0014 ! ! D23 D(11,3,4,5) 64.7967 -DE/DX = 0.0007 ! ! D24 D(12,3,4,5) -54.7379 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01799208 RMS(Int)= 0.01632631 Iteration 2 RMS(Cart)= 0.00048424 RMS(Int)= 0.01632463 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.01632463 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.01632463 Iteration 1 RMS(Cart)= 0.01154559 RMS(Int)= 0.01040338 Iteration 2 RMS(Cart)= 0.00739456 RMS(Int)= 0.01154344 Iteration 3 RMS(Cart)= 0.00472791 RMS(Int)= 0.01324009 Iteration 4 RMS(Cart)= 0.00301973 RMS(Int)= 0.01458442 Iteration 5 RMS(Cart)= 0.00192744 RMS(Int)= 0.01551958 Iteration 6 RMS(Cart)= 0.00122975 RMS(Int)= 0.01614171 Iteration 7 RMS(Cart)= 0.00078440 RMS(Int)= 0.01654762 Iteration 8 RMS(Cart)= 0.00050025 RMS(Int)= 0.01680989 Iteration 9 RMS(Cart)= 0.00031900 RMS(Int)= 0.01697844 Iteration 10 RMS(Cart)= 0.00020341 RMS(Int)= 0.01708643 Iteration 11 RMS(Cart)= 0.00012970 RMS(Int)= 0.01715549 Iteration 12 RMS(Cart)= 0.00008269 RMS(Int)= 0.01719961 Iteration 13 RMS(Cart)= 0.00005272 RMS(Int)= 0.01722777 Iteration 14 RMS(Cart)= 0.00003362 RMS(Int)= 0.01724574 Iteration 15 RMS(Cart)= 0.00002143 RMS(Int)= 0.01725720 Iteration 16 RMS(Cart)= 0.00001366 RMS(Int)= 0.01726451 Iteration 17 RMS(Cart)= 0.00000871 RMS(Int)= 0.01726917 Iteration 18 RMS(Cart)= 0.00000555 RMS(Int)= 0.01727214 Iteration 19 RMS(Cart)= 0.00000354 RMS(Int)= 0.01727404 Iteration 20 RMS(Cart)= 0.00000226 RMS(Int)= 0.01727525 Iteration 21 RMS(Cart)= 0.00000144 RMS(Int)= 0.01727602 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.01727651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.065300 -0.310063 0.009247 2 6 0 0.001954 -0.022316 1.431688 3 6 0 1.437496 -0.072312 1.957248 4 8 0 2.292340 0.626588 1.047357 5 1 0 3.201930 0.545793 1.348738 6 6 0 -1.383248 -0.083913 -0.560045 7 1 0 -1.348514 -0.243672 -1.639074 8 1 0 -2.097096 -0.800040 -0.142745 9 1 0 -1.780118 0.928708 -0.371285 10 1 0 0.640824 0.233460 -0.471523 11 1 0 1.478727 0.451431 2.918348 12 1 0 1.750290 -1.111339 2.113803 13 1 0 -0.576050 -0.805768 1.932522 14 1 0 -0.453436 0.941897 1.727064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452811 0.000000 3 C 2.471767 1.529540 0.000000 4 O 2.741069 2.411359 1.430776 0.000000 5 H 3.633389 3.251072 1.966103 0.961619 0.000000 6 C 1.453349 2.426846 3.780674 4.074126 5.006379 7 H 2.089978 3.361896 4.552445 4.607612 5.500620 8 H 2.095560 2.736733 4.175273 4.766420 5.667050 9 H 2.149409 2.707571 4.095992 4.323048 5.284496 10 H 1.012506 2.023805 2.574318 2.277949 3.157557 11 H 3.380350 2.148360 1.095317 2.047744 2.332811 12 H 2.892674 2.169776 1.096324 2.109861 2.332095 13 H 2.050750 1.094861 2.143114 3.326082 4.054707 14 H 2.160775 1.106495 2.158061 2.846174 3.696177 6 7 8 9 10 6 C 0.000000 7 H 1.091345 0.000000 8 H 1.093872 1.763213 0.000000 9 H 1.103874 1.779901 1.772364 0.000000 10 H 2.050714 2.355483 2.944897 2.520789 0.000000 11 H 4.536156 5.408009 4.870624 4.655056 3.498688 12 H 4.245483 4.943634 4.471162 4.775064 3.118222 13 H 2.717634 3.697155 2.573004 3.125014 2.887942 14 H 2.673519 3.679351 3.038445 2.482605 2.555987 11 12 13 14 11 H 0.000000 12 H 1.778564 0.000000 13 H 2.602789 2.353315 0.000000 14 H 2.322276 3.036733 1.763967 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4003879 2.6561136 2.3437527 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.5544963925 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.26D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.004137 0.018036 0.007225 Rot= 0.999970 -0.004537 0.000896 -0.006153 Ang= -0.88 deg. 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) = -249.777889511 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001908434 0.000934366 0.000720243 2 6 0.001106102 -0.003125300 0.001702448 3 6 -0.002626863 0.003835679 0.003528375 4 8 -0.000787076 -0.001989083 -0.002403604 5 1 0.000194499 -0.000170536 -0.000157358 6 6 -0.000452698 0.000680670 -0.000616519 7 1 -0.000072601 -0.000015604 0.000034304 8 1 0.000127516 -0.000086364 0.000127812 9 1 0.000095497 -0.000414338 -0.000232817 10 1 -0.000138225 0.000975206 -0.000956033 11 1 -0.002579534 -0.003898880 0.003107634 12 1 0.002608318 0.000963419 -0.004636986 13 1 0.000054831 0.001780211 0.004953164 14 1 0.000561800 0.000530555 -0.005170660 ------------------------------------------------------------------- Cartesian Forces: Max 0.005170660 RMS 0.002084119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004331046 RMS 0.001583937 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 6 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00123 0.00370 0.00405 0.01862 0.02518 Eigenvalues --- 0.04861 0.05622 0.05837 0.07056 0.07567 Eigenvalues --- 0.09636 0.11086 0.11761 0.12655 0.14032 Eigenvalues --- 0.15468 0.16049 0.16353 0.16618 0.22576 Eigenvalues --- 0.25795 0.28118 0.31665 0.33339 0.33717 Eigenvalues --- 0.34262 0.34521 0.34622 0.34726 0.35380 Eigenvalues --- 0.37045 0.40332 0.43860 0.45814 0.55288 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.70005303D-03 EMin= 1.22501745D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03525201 RMS(Int)= 0.00118743 Iteration 2 RMS(Cart)= 0.00127594 RMS(Int)= 0.00030342 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00030342 Iteration 1 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000681 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000756 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000867 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000955 Iteration 5 RMS(Cart)= 0.00000128 RMS(Int)= 0.00001016 Iteration 6 RMS(Cart)= 0.00000082 RMS(Int)= 0.00001057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74542 0.00043 0.00000 0.00097 0.00097 2.74638 R2 2.74643 0.00057 0.00000 0.00138 0.00138 2.74781 R3 1.91336 0.00088 0.00000 0.00080 0.00080 1.91416 R4 2.89041 -0.00315 0.00000 -0.01211 -0.01211 2.87830 R5 2.06899 0.00096 0.00000 0.00097 0.00097 2.06996 R6 2.09097 -0.00115 0.00000 -0.00079 -0.00079 2.09018 R7 2.70378 0.00022 0.00000 0.00242 0.00242 2.70619 R8 2.06985 0.00077 0.00000 0.00052 0.00052 2.07037 R9 2.07175 -0.00083 0.00000 -0.00050 -0.00050 2.07125 R10 1.81720 0.00015 0.00000 0.00016 0.00016 1.81736 R11 2.06234 -0.00003 0.00000 -0.00012 -0.00012 2.06222 R12 2.06712 0.00002 0.00000 -0.00039 -0.00039 2.06672 R13 2.08602 -0.00045 0.00000 -0.00067 -0.00067 2.08535 A1 1.97652 0.00071 0.00000 0.00211 0.00211 1.97863 A2 1.90318 0.00025 0.00000 -0.00359 -0.00360 1.89958 A3 1.94218 -0.00078 0.00000 -0.00418 -0.00418 1.93800 A4 1.95346 -0.00244 0.00000 -0.00555 -0.00613 1.94733 A5 1.85637 0.00393 0.00000 0.05386 0.05406 1.91043 A6 1.99864 -0.00240 0.00000 -0.04624 -0.04634 1.95229 A7 1.89116 -0.00176 0.00000 -0.00016 -0.00053 1.89063 A8 1.89972 0.00300 0.00000 0.00029 -0.00049 1.89923 A9 1.85894 -0.00027 0.00000 0.00147 0.00203 1.86097 A10 1.90315 -0.00301 0.00000 -0.00615 -0.00688 1.89627 A11 1.89779 -0.00073 0.00000 0.01141 0.01104 1.90883 A12 1.92604 0.00187 0.00000 -0.01082 -0.01159 1.91445 A13 1.87754 0.00433 0.00000 0.05476 0.05471 1.93225 A14 1.96416 -0.00215 0.00000 -0.04960 -0.05007 1.91408 A15 1.89350 -0.00020 0.00000 0.00395 0.00445 1.89795 A16 1.90159 0.00016 0.00000 0.00280 0.00280 1.90439 A17 1.91309 0.00009 0.00000 0.00014 0.00014 1.91323 A18 1.91823 -0.00035 0.00000 -0.00107 -0.00107 1.91716 A19 1.98427 0.00025 0.00000 0.00068 0.00068 1.98495 A20 1.87771 0.00005 0.00000 -0.00008 -0.00008 1.87763 A21 1.89104 -0.00012 0.00000 -0.00024 -0.00024 1.89080 A22 1.87622 0.00007 0.00000 0.00055 0.00055 1.87677 D1 -2.99656 -0.00050 0.00000 0.00802 0.00788 -2.98868 D2 1.22430 0.00056 0.00000 -0.02181 -0.02221 1.20209 D3 -0.82381 -0.00036 0.00000 -0.03326 -0.03271 -0.85652 D4 -0.82398 -0.00081 0.00000 0.00136 0.00123 -0.82276 D5 -2.88630 0.00025 0.00000 -0.02846 -0.02887 -2.91517 D6 1.34877 -0.00067 0.00000 -0.03991 -0.03937 1.30941 D7 3.06677 0.00024 0.00000 0.00126 0.00126 3.06803 D8 -1.15618 0.00015 0.00000 0.00061 0.00061 -1.15557 D9 0.94762 0.00016 0.00000 0.00100 0.00100 0.94862 D10 0.91552 -0.00003 0.00000 0.00764 0.00764 0.92316 D11 2.97576 -0.00012 0.00000 0.00698 0.00698 2.98274 D12 -1.20363 -0.00011 0.00000 0.00738 0.00738 -1.19625 D13 0.78539 -0.00242 0.00000 0.00000 0.00001 0.78540 D14 2.82786 0.00068 0.00000 0.06844 0.06847 2.89633 D15 -1.38044 0.00109 0.00000 0.07383 0.07369 -1.30675 D16 2.82688 -0.00012 0.00000 0.06256 0.06257 2.88945 D17 -1.41383 0.00298 0.00000 0.13100 0.13103 -1.28281 D18 0.66105 0.00339 0.00000 0.13639 0.13624 0.79730 D19 -1.44144 0.00022 0.00000 0.06436 0.06442 -1.37702 D20 0.60103 0.00331 0.00000 0.13280 0.13288 0.73391 D21 2.67591 0.00372 0.00000 0.13819 0.13810 2.81401 D22 -3.07814 0.00052 0.00000 0.04171 0.04150 -3.03664 D23 1.14976 0.00060 0.00000 0.00099 0.00035 1.15010 D24 -0.93498 -0.00070 0.00000 -0.01013 -0.00928 -0.94425 Item Value Threshold Converged? Maximum Force 0.003623 0.000450 NO RMS Force 0.001508 0.000300 NO Maximum Displacement 0.129207 0.001800 NO RMS Displacement 0.035481 0.001200 NO Predicted change in Energy=-1.494273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.060106 -0.313270 0.020600 2 6 0 -0.001981 -0.024949 1.443850 3 6 0 1.428511 -0.064892 1.965413 4 8 0 2.270185 0.643273 1.048423 5 1 0 3.187099 0.542529 1.320448 6 6 0 -1.374190 -0.088904 -0.560084 7 1 0 -1.330778 -0.250726 -1.638426 8 1 0 -2.089852 -0.805393 -0.147082 9 1 0 -1.773762 0.923267 -0.376765 10 1 0 0.645810 0.236972 -0.453679 11 1 0 1.465795 0.394396 2.959387 12 1 0 1.763492 -1.105437 2.045429 13 1 0 -0.589129 -0.770118 1.991410 14 1 0 -0.441294 0.961708 1.682420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453323 0.000000 3 C 2.461701 1.523132 0.000000 4 O 2.720597 2.401171 1.432056 0.000000 5 H 3.600879 3.241525 1.969155 0.961705 0.000000 6 C 1.454081 2.429568 3.772777 4.050290 4.973978 7 H 2.090667 3.364090 4.542672 4.580974 5.458516 8 H 2.095274 2.738496 4.170115 4.747398 5.640633 9 H 2.150242 2.711635 4.088620 4.296867 5.256961 10 H 1.012928 2.022091 2.560421 2.249442 3.114328 11 H 3.386095 2.151063 1.095591 2.088245 2.381376 12 H 2.837776 2.155516 1.096060 2.075752 2.295222 13 H 2.091093 1.095373 2.137496 3.326045 4.053779 14 H 2.128971 1.106075 2.151782 2.802761 3.670418 6 7 8 9 10 6 C 0.000000 7 H 1.091280 0.000000 8 H 1.093663 1.762939 0.000000 9 H 1.103520 1.779405 1.772267 0.000000 10 H 2.048881 2.355498 2.943530 2.516197 0.000000 11 H 4.548161 5.420045 4.871578 4.680208 3.513714 12 H 4.203224 4.886290 4.443579 4.742872 3.049069 13 H 2.755086 3.741059 2.612770 3.143114 2.918521 14 H 2.646300 3.645434 3.031083 2.452996 2.503988 11 12 13 14 11 H 0.000000 12 H 1.781416 0.000000 13 H 2.552603 2.377011 0.000000 14 H 2.364208 3.044002 1.765375 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3080001 2.6832608 2.3622598 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.8948194328 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.24D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.004124 0.000986 0.006821 Rot= 0.999997 -0.000216 0.000646 -0.002336 Ang= -0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.779393519 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000171261 -0.004272803 0.001057665 2 6 0.000493612 0.006197811 -0.000474781 3 6 0.000920376 -0.005245099 -0.002347495 4 8 -0.001365894 0.003312603 0.002131843 5 1 -0.000036099 -0.000189303 0.000079901 6 6 -0.000050090 -0.000010229 -0.000016191 7 1 0.000000839 0.000007999 0.000003009 8 1 -0.000037057 -0.000025394 0.000018942 9 1 0.000059269 -0.000041086 -0.000021011 10 1 -0.000075233 0.000274756 0.000057133 11 1 -0.000073419 -0.000478953 0.000323415 12 1 0.000231281 0.000079989 -0.000486175 13 1 -0.000131721 0.000305071 0.000243827 14 1 0.000235398 0.000084637 -0.000570082 ------------------------------------------------------------------- Cartesian Forces: Max 0.006197811 RMS 0.001624745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003720183 RMS 0.000831051 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 6 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.50D-03 DEPred=-1.49D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 1.9224D+00 9.8483D-01 Trust test= 1.01D+00 RLast= 3.28D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00370 0.00404 0.01891 0.02536 Eigenvalues --- 0.04942 0.05612 0.05807 0.07052 0.07572 Eigenvalues --- 0.09594 0.11013 0.11744 0.12630 0.14036 Eigenvalues --- 0.15464 0.16048 0.16358 0.16619 0.22691 Eigenvalues --- 0.25779 0.28176 0.31696 0.33329 0.33717 Eigenvalues --- 0.34248 0.34507 0.34589 0.34716 0.35383 Eigenvalues --- 0.37050 0.40243 0.43781 0.45776 0.55286 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.12132384D-05 EMin= 1.22530947D-03 Quartic linear search produced a step of 0.12387. Iteration 1 RMS(Cart)= 0.01335706 RMS(Int)= 0.00022050 Iteration 2 RMS(Cart)= 0.00023125 RMS(Int)= 0.00004292 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004292 Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74638 -0.00026 0.00012 -0.00080 -0.00068 2.74570 R2 2.74781 0.00002 0.00017 0.00053 0.00070 2.74852 R3 1.91416 0.00007 0.00010 0.00008 0.00018 1.91434 R4 2.87830 -0.00034 -0.00150 0.00045 -0.00105 2.87725 R5 2.06996 -0.00001 0.00012 -0.00052 -0.00040 2.06955 R6 2.09018 -0.00014 -0.00010 0.00022 0.00012 2.09030 R7 2.70619 -0.00070 0.00030 -0.00217 -0.00187 2.70432 R8 2.07037 0.00009 0.00006 0.00016 0.00023 2.07059 R9 2.07125 -0.00004 -0.00006 0.00028 0.00021 2.07147 R10 1.81736 0.00001 0.00002 -0.00004 -0.00002 1.81734 R11 2.06222 -0.00000 -0.00002 0.00001 -0.00001 2.06221 R12 2.06672 0.00005 -0.00005 0.00004 -0.00000 2.06672 R13 2.08535 -0.00006 -0.00008 -0.00011 -0.00019 2.08516 A1 1.97863 0.00010 0.00026 -0.00106 -0.00080 1.97782 A2 1.89958 -0.00012 -0.00045 -0.00217 -0.00262 1.89696 A3 1.93800 -0.00002 -0.00052 -0.00082 -0.00134 1.93666 A4 1.94733 -0.00041 -0.00076 -0.00060 -0.00145 1.94589 A5 1.91043 -0.00127 0.00670 -0.00220 0.00453 1.91496 A6 1.95229 0.00137 -0.00574 0.00094 -0.00482 1.94747 A7 1.89063 -0.00002 -0.00007 0.00327 0.00315 1.89378 A8 1.89923 0.00032 -0.00006 -0.00153 -0.00170 1.89753 A9 1.86097 -0.00000 0.00025 0.00026 0.00059 1.86156 A10 1.89627 -0.00065 -0.00085 -0.00091 -0.00188 1.89439 A11 1.90883 -0.00008 0.00137 0.00245 0.00376 1.91260 A12 1.91445 0.00047 -0.00144 -0.00148 -0.00302 1.91143 A13 1.93225 -0.00112 0.00678 -0.00005 0.00672 1.93897 A14 1.91408 0.00149 -0.00620 0.00072 -0.00556 1.90852 A15 1.89795 -0.00010 0.00055 -0.00073 -0.00011 1.89784 A16 1.90439 -0.00033 0.00035 -0.00190 -0.00155 1.90284 A17 1.91323 0.00000 0.00002 -0.00004 -0.00002 1.91321 A18 1.91716 0.00003 -0.00013 0.00017 0.00004 1.91720 A19 1.98495 -0.00005 0.00008 -0.00059 -0.00051 1.98444 A20 1.87763 0.00000 -0.00001 0.00030 0.00029 1.87792 A21 1.89080 0.00000 -0.00003 -0.00003 -0.00006 1.89073 A22 1.87677 0.00002 0.00007 0.00024 0.00030 1.87707 D1 -2.98868 -0.00081 0.00098 -0.01414 -0.01318 -3.00186 D2 1.20209 0.00032 -0.00275 -0.01639 -0.01920 1.18289 D3 -0.85652 0.00030 -0.00405 -0.01588 -0.01986 -0.87638 D4 -0.82276 -0.00085 0.00015 -0.01758 -0.01745 -0.84020 D5 -2.91517 0.00027 -0.00358 -0.01983 -0.02346 -2.93863 D6 1.30941 0.00025 -0.00488 -0.01932 -0.02412 1.28528 D7 3.06803 -0.00006 0.00016 0.00067 0.00082 3.06885 D8 -1.15557 -0.00004 0.00008 0.00112 0.00119 -1.15438 D9 0.94862 -0.00003 0.00012 0.00114 0.00127 0.94989 D10 0.92316 0.00004 0.00095 0.00493 0.00588 0.92903 D11 2.98274 0.00006 0.00087 0.00538 0.00624 2.98899 D12 -1.19625 0.00007 0.00091 0.00541 0.00632 -1.18993 D13 0.78540 0.00372 0.00000 0.00000 0.00000 0.78540 D14 2.89633 0.00191 0.00848 0.00086 0.00934 2.90567 D15 -1.30675 0.00202 0.00913 0.00056 0.00966 -1.29709 D16 2.88945 0.00188 0.00775 -0.00096 0.00679 2.89624 D17 -1.28281 0.00007 0.01623 -0.00010 0.01613 -1.26667 D18 0.79730 0.00018 0.01688 -0.00040 0.01645 0.81375 D19 -1.37702 0.00203 0.00798 0.00029 0.00828 -1.36874 D20 0.73391 0.00022 0.01646 0.00115 0.01762 0.75153 D21 2.81401 0.00033 0.01711 0.00085 0.01794 2.83195 D22 -3.03664 -0.00069 0.00514 0.03867 0.04379 -2.99285 D23 1.15010 0.00050 0.00004 0.03627 0.03622 1.18633 D24 -0.94425 0.00037 -0.00115 0.03675 0.03572 -0.90853 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.052840 0.001800 NO RMS Displacement 0.013362 0.001200 NO Predicted change in Energy=-2.940491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.055010 -0.304261 0.020967 2 6 0 -0.002121 -0.019135 1.444698 3 6 0 1.426615 -0.061091 1.969286 4 8 0 2.268099 0.648767 1.054980 5 1 0 3.186801 0.514567 1.305647 6 6 0 -1.371928 -0.094579 -0.559718 7 1 0 -1.326285 -0.253556 -1.638387 8 1 0 -2.079042 -0.820331 -0.148176 9 1 0 -1.783120 0.912460 -0.374448 10 1 0 0.642465 0.260229 -0.449241 11 1 0 1.464203 0.386562 2.968674 12 1 0 1.761365 -1.102691 2.037175 13 1 0 -0.595272 -0.759357 1.992075 14 1 0 -0.436972 0.970870 1.677811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452964 0.000000 3 C 2.459734 1.522577 0.000000 4 O 2.715562 2.398306 1.431065 0.000000 5 H 3.581930 3.236263 1.967245 0.961695 0.000000 6 C 1.454454 2.428939 3.772111 4.050877 4.963130 7 H 2.090972 3.363595 4.542114 4.581267 5.442912 8 H 2.095625 2.737291 4.165300 4.743782 5.623581 9 H 2.150146 2.710925 4.091856 4.304087 5.261288 10 H 1.013023 2.020035 2.562696 2.248628 3.101285 11 H 3.387362 2.153416 1.095711 2.092182 2.397788 12 H 2.828746 2.152907 1.096174 2.071012 2.276515 13 H 2.093863 1.095161 2.139187 3.325636 4.049462 14 H 2.125321 1.106141 2.150084 2.794473 3.671301 6 7 8 9 10 6 C 0.000000 7 H 1.091276 0.000000 8 H 1.093661 1.763124 0.000000 9 H 1.103418 1.779279 1.772381 0.000000 10 H 2.048383 2.356697 2.943613 2.512859 0.000000 11 H 4.552437 5.424166 4.870927 4.690217 3.517579 12 H 4.192573 4.874871 4.427665 4.737101 3.048238 13 H 2.748958 3.737709 2.604989 3.131515 2.920886 14 H 2.648747 3.645170 3.039576 2.455054 2.488885 11 12 13 14 11 H 0.000000 12 H 1.781536 0.000000 13 H 2.551139 2.381943 0.000000 14 H 2.371120 3.043269 1.765647 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3359467 2.6859911 2.3644577 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9804790754 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.29D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.002565 0.004307 0.002328 Rot= 1.000000 -0.000156 0.000561 -0.000709 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.779421822 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000558432 -0.004733274 0.000823255 2 6 0.000378973 0.007561631 -0.000359940 3 6 0.000842087 -0.007030908 -0.002961141 4 8 -0.000736275 0.004140133 0.002517609 5 1 -0.000011138 0.000031415 -0.000017033 6 6 0.000080589 0.000008376 0.000037086 7 1 0.000001469 0.000003611 0.000002539 8 1 -0.000000003 -0.000008467 -0.000001336 9 1 -0.000024629 0.000001497 -0.000012621 10 1 0.000009428 -0.000022612 -0.000001643 11 1 0.000073754 0.000002294 -0.000004501 12 1 -0.000026641 0.000006522 0.000040615 13 1 -0.000026707 0.000056139 -0.000029715 14 1 -0.000002475 -0.000016356 -0.000033175 ------------------------------------------------------------------- Cartesian Forces: Max 0.007561631 RMS 0.001974854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004528764 RMS 0.000980259 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 6 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.83D-05 DEPred=-2.94D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 9.29D-02 DXNew= 1.9224D+00 2.7877D-01 Trust test= 9.63D-01 RLast= 9.29D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00126 0.00372 0.00409 0.01821 0.02552 Eigenvalues --- 0.05031 0.05605 0.05806 0.07056 0.07573 Eigenvalues --- 0.09580 0.11006 0.11733 0.12610 0.14109 Eigenvalues --- 0.15463 0.16048 0.16367 0.16643 0.22682 Eigenvalues --- 0.25807 0.28123 0.31735 0.33334 0.33713 Eigenvalues --- 0.34293 0.34502 0.34598 0.34722 0.35401 Eigenvalues --- 0.37104 0.40194 0.43825 0.45793 0.55287 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.59023775D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90700 0.09300 Iteration 1 RMS(Cart)= 0.00142788 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74570 0.00012 0.00006 0.00034 0.00041 2.74611 R2 2.74852 -0.00006 -0.00007 -0.00019 -0.00026 2.74826 R3 1.91434 -0.00001 -0.00002 0.00000 -0.00002 1.91432 R4 2.87725 0.00006 0.00010 -0.00000 0.00009 2.87735 R5 2.06955 -0.00004 0.00004 -0.00014 -0.00011 2.06945 R6 2.09030 -0.00002 -0.00001 -0.00007 -0.00008 2.09023 R7 2.70432 0.00003 0.00017 -0.00001 0.00016 2.70448 R8 2.07059 -0.00000 -0.00002 -0.00001 -0.00003 2.07057 R9 2.07147 -0.00001 -0.00002 -0.00001 -0.00003 2.07144 R10 1.81734 -0.00002 0.00000 -0.00003 -0.00003 1.81731 R11 2.06221 -0.00000 0.00000 -0.00001 -0.00001 2.06221 R12 2.06672 0.00000 0.00000 0.00002 0.00002 2.06674 R13 2.08516 0.00001 0.00002 0.00002 0.00004 2.08520 A1 1.97782 0.00002 0.00007 0.00013 0.00021 1.97803 A2 1.89696 -0.00001 0.00024 -0.00018 0.00007 1.89703 A3 1.93666 -0.00000 0.00012 -0.00000 0.00012 1.93678 A4 1.94589 -0.00008 0.00013 -0.00044 -0.00030 1.94558 A5 1.91496 -0.00174 -0.00042 0.00074 0.00032 1.91527 A6 1.94747 0.00173 0.00045 -0.00096 -0.00051 1.94696 A7 1.89378 -0.00007 -0.00029 0.00092 0.00063 1.89441 A8 1.89753 0.00014 0.00016 -0.00023 -0.00007 1.89746 A9 1.86156 -0.00001 -0.00005 0.00003 -0.00002 1.86154 A10 1.89439 0.00002 0.00017 -0.00020 -0.00002 1.89437 A11 1.91260 -0.00033 -0.00035 0.00079 0.00044 1.91303 A12 1.91143 0.00038 0.00028 -0.00027 0.00001 1.91143 A13 1.93897 -0.00186 -0.00062 0.00012 -0.00050 1.93846 A14 1.90852 0.00184 0.00052 -0.00023 0.00029 1.90881 A15 1.89784 -0.00003 0.00001 -0.00021 -0.00020 1.89764 A16 1.90284 0.00005 0.00014 0.00006 0.00020 1.90304 A17 1.91321 -0.00001 0.00000 -0.00007 -0.00006 1.91314 A18 1.91720 -0.00001 -0.00000 -0.00003 -0.00004 1.91716 A19 1.98444 0.00004 0.00005 0.00023 0.00028 1.98472 A20 1.87792 0.00000 -0.00003 -0.00005 -0.00008 1.87785 A21 1.89073 -0.00001 0.00001 -0.00009 -0.00008 1.89065 A22 1.87707 -0.00001 -0.00003 -0.00000 -0.00003 1.87704 D1 -3.00186 -0.00088 0.00123 0.00001 0.00124 -3.00063 D2 1.18289 0.00041 0.00179 -0.00135 0.00044 1.18333 D3 -0.87638 0.00047 0.00185 -0.00127 0.00058 -0.87580 D4 -0.84020 -0.00087 0.00162 -0.00003 0.00159 -0.83861 D5 -2.93863 0.00042 0.00218 -0.00139 0.00079 -2.93784 D6 1.28528 0.00048 0.00224 -0.00131 0.00093 1.28621 D7 3.06885 0.00001 -0.00008 -0.00032 -0.00040 3.06845 D8 -1.15438 -0.00001 -0.00011 -0.00044 -0.00055 -1.15493 D9 0.94989 0.00000 -0.00012 -0.00031 -0.00043 0.94946 D10 0.92903 -0.00000 -0.00055 -0.00018 -0.00073 0.92831 D11 2.98899 -0.00001 -0.00058 -0.00030 -0.00088 2.98811 D12 -1.18993 -0.00001 -0.00059 -0.00017 -0.00076 -1.19069 D13 0.78540 0.00453 -0.00000 0.00000 -0.00000 0.78540 D14 2.90567 0.00207 -0.00087 0.00051 -0.00036 2.90531 D15 -1.29709 0.00206 -0.00090 0.00056 -0.00034 -1.29743 D16 2.89624 0.00227 -0.00063 0.00125 0.00062 2.89686 D17 -1.26667 -0.00019 -0.00150 0.00176 0.00025 -1.26642 D18 0.81375 -0.00020 -0.00153 0.00181 0.00028 0.81403 D19 -1.36874 0.00229 -0.00077 0.00166 0.00089 -1.36785 D20 0.75153 -0.00017 -0.00164 0.00217 0.00053 0.75206 D21 2.83195 -0.00017 -0.00167 0.00222 0.00055 2.83250 D22 -2.99285 -0.00104 -0.00407 -0.00210 -0.00617 -2.99902 D23 1.18633 0.00050 -0.00337 -0.00302 -0.00639 1.17994 D24 -0.90853 0.00051 -0.00332 -0.00268 -0.00601 -0.91454 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.007305 0.001800 NO RMS Displacement 0.001428 0.001200 NO Predicted change in Energy=-2.978425D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.055551 -0.305218 0.021182 2 6 0 -0.002305 -0.019796 1.445060 3 6 0 1.426763 -0.061747 1.968892 4 8 0 2.267811 0.647983 1.053952 5 1 0 3.186440 0.518433 1.307260 6 6 0 -1.371992 -0.094184 -0.559757 7 1 0 -1.326172 -0.253130 -1.638420 8 1 0 -2.079880 -0.819386 -0.148541 9 1 0 -1.782492 0.913186 -0.374627 10 1 0 0.642802 0.258049 -0.449171 11 1 0 1.465453 0.386294 2.968048 12 1 0 1.761380 -1.103352 2.037081 13 1 0 -0.595865 -0.759253 1.992915 14 1 0 -0.436591 0.970577 1.677470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453179 0.000000 3 C 2.459697 1.522627 0.000000 4 O 2.715367 2.398400 1.431152 0.000000 5 H 3.583700 3.236784 1.967442 0.961680 0.000000 6 C 1.454318 2.429170 3.772022 4.050066 4.963905 7 H 2.090806 3.363766 4.541804 4.580129 5.443897 8 H 2.095490 2.737741 4.165823 4.743582 5.625232 9 H 2.150232 2.711233 4.091686 4.303037 5.260690 10 H 1.013015 2.020265 2.562010 2.247683 3.102087 11 H 3.387575 2.153767 1.095696 2.091895 2.395302 12 H 2.828799 2.152943 1.096156 2.071277 2.278951 13 H 2.094234 1.095105 2.139653 3.326049 4.050732 14 H 2.125120 1.106100 2.150048 2.794035 3.669856 6 7 8 9 10 6 C 0.000000 7 H 1.091273 0.000000 8 H 1.093673 1.763083 0.000000 9 H 1.103440 1.779240 1.772388 0.000000 10 H 2.048339 2.356369 2.943508 2.513327 0.000000 11 H 4.552731 5.424166 4.871978 4.690441 3.517184 12 H 4.192852 4.874953 4.428640 4.737276 3.047307 13 H 2.749695 3.738463 2.606098 3.132154 2.921127 14 H 2.648373 3.644714 3.039520 2.454760 2.489054 11 12 13 14 11 H 0.000000 12 H 1.781380 0.000000 13 H 2.551900 2.382637 0.000000 14 H 2.371655 3.043284 1.765555 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3308321 2.6864027 2.3646555 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9787243398 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.29D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000481 -0.000671 -0.000158 Rot= 1.000000 0.000031 -0.000069 0.000079 Ang= 0.01 deg. 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) = -249.779422112 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000503269 -0.004769408 0.000941422 2 6 0.000440792 0.007677344 -0.000535097 3 6 0.000868841 -0.006986366 -0.002907864 4 8 -0.000811251 0.004103620 0.002490248 5 1 0.000002287 -0.000000993 -0.000002779 6 6 0.000017199 -0.000009981 0.000021392 7 1 -0.000002169 0.000002205 -0.000002887 8 1 -0.000008392 -0.000000808 -0.000003315 9 1 -0.000004163 0.000001684 -0.000001824 10 1 0.000000944 -0.000006551 0.000011741 11 1 0.000004014 -0.000007372 0.000005384 12 1 0.000003084 -0.000007298 0.000009844 13 1 -0.000000292 0.000006244 -0.000030162 14 1 -0.000007626 -0.000002321 0.000003896 ------------------------------------------------------------------- Cartesian Forces: Max 0.007677344 RMS 0.001982246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004526529 RMS 0.000979243 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 6 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.90D-07 DEPred=-2.98D-07 R= 9.75D-01 Trust test= 9.75D-01 RLast= 1.13D-02 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00133 0.00368 0.00413 0.01892 0.02551 Eigenvalues --- 0.05238 0.05603 0.05791 0.07051 0.07577 Eigenvalues --- 0.09185 0.10983 0.11462 0.12779 0.13942 Eigenvalues --- 0.15466 0.16016 0.16291 0.16541 0.22549 Eigenvalues --- 0.25654 0.27907 0.31594 0.33298 0.33664 Eigenvalues --- 0.33987 0.34506 0.34590 0.34712 0.35448 Eigenvalues --- 0.37157 0.40423 0.43969 0.45785 0.55298 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.47450104D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87626 0.11954 0.00420 Iteration 1 RMS(Cart)= 0.00020632 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74611 0.00001 -0.00005 0.00010 0.00005 2.74616 R2 2.74826 -0.00001 0.00003 -0.00006 -0.00003 2.74823 R3 1.91432 -0.00001 0.00000 -0.00002 -0.00002 1.91430 R4 2.87735 0.00000 -0.00001 0.00004 0.00003 2.87738 R5 2.06945 -0.00002 0.00001 -0.00007 -0.00005 2.06939 R6 2.09023 0.00000 0.00001 -0.00001 -0.00000 2.09023 R7 2.70448 -0.00003 -0.00001 -0.00006 -0.00007 2.70441 R8 2.07057 0.00000 0.00000 0.00001 0.00001 2.07058 R9 2.07144 0.00001 0.00000 0.00002 0.00002 2.07145 R10 1.81731 0.00000 0.00000 -0.00000 -0.00000 1.81731 R11 2.06221 0.00000 0.00000 0.00001 0.00001 2.06221 R12 2.06674 0.00000 -0.00000 0.00002 0.00001 2.06676 R13 2.08520 0.00000 -0.00000 0.00001 0.00001 2.08521 A1 1.97803 -0.00000 -0.00002 0.00003 0.00000 1.97803 A2 1.89703 -0.00001 0.00000 -0.00004 -0.00004 1.89699 A3 1.93678 0.00001 -0.00001 0.00010 0.00009 1.93687 A4 1.94558 -0.00003 0.00004 -0.00010 -0.00005 1.94553 A5 1.91527 -0.00177 -0.00006 -0.00014 -0.00020 1.91508 A6 1.94696 0.00175 0.00008 -0.00002 0.00006 1.94702 A7 1.89441 -0.00012 -0.00009 0.00021 0.00012 1.89453 A8 1.89746 0.00013 0.00002 0.00007 0.00009 1.89755 A9 1.86154 0.00001 0.00000 -0.00001 -0.00001 1.86153 A10 1.89437 -0.00001 0.00001 -0.00004 -0.00003 1.89434 A11 1.91303 -0.00038 -0.00007 0.00013 0.00006 1.91309 A12 1.91143 0.00041 0.00001 -0.00001 -0.00000 1.91143 A13 1.93846 -0.00178 0.00003 -0.00001 0.00002 1.93848 A14 1.90881 0.00181 -0.00001 0.00006 0.00005 1.90885 A15 1.89764 -0.00001 0.00003 -0.00012 -0.00010 1.89754 A16 1.90304 0.00000 -0.00002 0.00005 0.00003 1.90307 A17 1.91314 -0.00000 0.00001 -0.00002 -0.00001 1.91313 A18 1.91716 0.00001 0.00000 0.00007 0.00008 1.91724 A19 1.98472 0.00000 -0.00003 0.00006 0.00003 1.98475 A20 1.87785 -0.00000 0.00001 -0.00004 -0.00003 1.87782 A21 1.89065 -0.00000 0.00001 -0.00006 -0.00005 1.89060 A22 1.87704 -0.00001 0.00000 -0.00002 -0.00002 1.87702 D1 -3.00063 -0.00091 -0.00010 -0.00002 -0.00011 -3.00074 D2 1.18333 0.00043 0.00003 -0.00013 -0.00010 1.18323 D3 -0.87580 0.00047 0.00001 -0.00001 -0.00000 -0.87580 D4 -0.83861 -0.00090 -0.00012 0.00010 -0.00003 -0.83864 D5 -2.93784 0.00043 0.00000 -0.00001 -0.00001 -2.93785 D6 1.28621 0.00048 -0.00001 0.00010 0.00009 1.28630 D7 3.06845 -0.00000 0.00005 -0.00025 -0.00021 3.06825 D8 -1.15493 -0.00000 0.00006 -0.00026 -0.00020 -1.15513 D9 0.94946 -0.00000 0.00005 -0.00020 -0.00016 0.94931 D10 0.92831 -0.00000 0.00007 -0.00029 -0.00022 0.92808 D11 2.98811 0.00000 0.00008 -0.00030 -0.00022 2.98789 D12 -1.19069 0.00000 0.00007 -0.00024 -0.00017 -1.19086 D13 0.78540 0.00453 0.00000 0.00000 0.00000 0.78540 D14 2.90531 0.00210 0.00001 0.00004 0.00004 2.90535 D15 -1.29743 0.00210 0.00000 -0.00004 -0.00004 -1.29747 D16 2.89686 0.00224 -0.00010 -0.00009 -0.00020 2.89666 D17 -1.26642 -0.00019 -0.00010 -0.00005 -0.00015 -1.26657 D18 0.81403 -0.00019 -0.00010 -0.00013 -0.00024 0.81379 D19 -1.36785 0.00225 -0.00015 0.00005 -0.00010 -1.36795 D20 0.75206 -0.00018 -0.00014 0.00009 -0.00005 0.75200 D21 2.83250 -0.00018 -0.00014 0.00001 -0.00014 2.83237 D22 -2.99902 -0.00104 0.00058 0.00012 0.00070 -2.99832 D23 1.17994 0.00054 0.00064 -0.00000 0.00064 1.18058 D24 -0.91454 0.00050 0.00059 0.00012 0.00071 -0.91383 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000831 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-1.527182D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4532 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4543 -DE/DX = 0.0 ! ! R3 R(1,10) 1.013 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5226 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0951 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1061 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4312 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0957 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9617 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0937 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1034 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3327 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.6918 -DE/DX = 0.0 ! ! A3 A(6,1,10) 110.9693 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.4737 -DE/DX = 0.0 ! ! A5 A(1,2,13) 109.737 -DE/DX = -0.0018 ! ! A6 A(1,2,14) 111.5526 -DE/DX = 0.0017 ! ! A7 A(3,2,13) 108.5416 -DE/DX = -0.0001 ! ! A8 A(3,2,14) 108.7164 -DE/DX = 0.0001 ! ! A9 A(13,2,14) 106.6584 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.5395 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.6087 -DE/DX = -0.0004 ! ! A12 A(2,3,12) 109.5171 -DE/DX = 0.0004 ! ! A13 A(4,3,11) 111.0658 -DE/DX = -0.0018 ! ! A14 A(4,3,12) 109.3665 -DE/DX = 0.0018 ! ! A15 A(11,3,12) 108.7267 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.0361 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.6151 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.8452 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.7161 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.5927 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3263 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.5467 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -171.9232 -DE/DX = -0.0009 ! ! D2 D(6,1,2,13) 67.8 -DE/DX = 0.0004 ! ! D3 D(6,1,2,14) -50.1798 -DE/DX = 0.0005 ! ! D4 D(10,1,2,3) -48.0488 -DE/DX = -0.0009 ! ! D5 D(10,1,2,13) -168.3256 -DE/DX = 0.0004 ! ! D6 D(10,1,2,14) 73.6946 -DE/DX = 0.0005 ! ! D7 D(2,1,6,7) 175.8095 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -66.1725 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.4002 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 53.188 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 171.206 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -68.2213 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 45.0003 -DE/DX = 0.0045 ! ! D14 D(1,2,3,11) 166.4619 -DE/DX = 0.0021 ! ! D15 D(1,2,3,12) -74.3372 -DE/DX = 0.0021 ! ! D16 D(13,2,3,4) 165.9778 -DE/DX = 0.0022 ! ! D17 D(13,2,3,11) -72.5605 -DE/DX = -0.0002 ! ! D18 D(13,2,3,12) 46.6403 -DE/DX = -0.0002 ! ! D19 D(14,2,3,4) -78.372 -DE/DX = 0.0022 ! ! D20 D(14,2,3,11) 43.0897 -DE/DX = -0.0002 ! ! D21 D(14,2,3,12) 162.2906 -DE/DX = -0.0002 ! ! D22 D(2,3,4,5) -171.8311 -DE/DX = -0.001 ! ! D23 D(11,3,4,5) 67.6056 -DE/DX = 0.0005 ! ! D24 D(12,3,4,5) -52.3992 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01854577 RMS(Int)= 0.01633352 Iteration 2 RMS(Cart)= 0.00047126 RMS(Int)= 0.01633180 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.01633179 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01633179 Iteration 1 RMS(Cart)= 0.01191966 RMS(Int)= 0.01041826 Iteration 2 RMS(Cart)= 0.00764349 RMS(Int)= 0.01155921 Iteration 3 RMS(Cart)= 0.00489247 RMS(Int)= 0.01325914 Iteration 4 RMS(Cart)= 0.00312814 RMS(Int)= 0.01460767 Iteration 5 RMS(Cart)= 0.00199871 RMS(Int)= 0.01554680 Iteration 6 RMS(Cart)= 0.00127653 RMS(Int)= 0.01617225 Iteration 7 RMS(Cart)= 0.00081507 RMS(Int)= 0.01658076 Iteration 8 RMS(Cart)= 0.00052034 RMS(Int)= 0.01684498 Iteration 9 RMS(Cart)= 0.00033215 RMS(Int)= 0.01701497 Iteration 10 RMS(Cart)= 0.00021201 RMS(Int)= 0.01712399 Iteration 11 RMS(Cart)= 0.00013532 RMS(Int)= 0.01719379 Iteration 12 RMS(Cart)= 0.00008637 RMS(Int)= 0.01723842 Iteration 13 RMS(Cart)= 0.00005512 RMS(Int)= 0.01726694 Iteration 14 RMS(Cart)= 0.00003518 RMS(Int)= 0.01728515 Iteration 15 RMS(Cart)= 0.00002245 RMS(Int)= 0.01729678 Iteration 16 RMS(Cart)= 0.00001433 RMS(Int)= 0.01730421 Iteration 17 RMS(Cart)= 0.00000915 RMS(Int)= 0.01730895 Iteration 18 RMS(Cart)= 0.00000584 RMS(Int)= 0.01731197 Iteration 19 RMS(Cart)= 0.00000373 RMS(Int)= 0.01731390 Iteration 20 RMS(Cart)= 0.00000238 RMS(Int)= 0.01731514 Iteration 21 RMS(Cart)= 0.00000152 RMS(Int)= 0.01731592 Iteration 22 RMS(Cart)= 0.00000097 RMS(Int)= 0.01731642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.068392 -0.324530 0.017216 2 6 0 0.008444 0.011353 1.429087 3 6 0 1.436706 -0.090000 1.947314 4 8 0 2.280414 0.714355 1.116233 5 1 0 3.196486 0.580542 1.376501 6 6 0 -1.386117 -0.102657 -0.556701 7 1 0 -1.356749 -0.301786 -1.629335 8 1 0 -2.106461 -0.794968 -0.111544 9 1 0 -1.770106 0.920597 -0.404135 10 1 0 0.637856 0.203901 -0.481119 11 1 0 1.476040 0.329067 2.958989 12 1 0 1.752742 -1.138867 1.988325 13 1 0 -0.600382 -0.732263 1.954088 14 1 0 -0.400679 1.003710 1.696426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453307 0.000000 3 C 2.458781 1.522749 0.000000 4 O 2.793566 2.398736 1.431617 0.000000 5 H 3.650513 3.238882 1.967812 0.961683 0.000000 6 C 1.454306 2.429229 3.773404 4.112136 5.020387 7 H 2.090816 3.363890 4.543200 4.669008 5.526799 8 H 2.095618 2.737978 4.158114 4.798975 5.676932 9 H 2.150281 2.711211 4.102957 4.331370 5.287092 10 H 1.013096 2.020426 2.573291 2.347359 3.184211 11 H 3.386221 2.143684 1.095742 2.047246 2.351052 12 H 2.804451 2.162944 1.096213 2.115044 2.327035 13 H 2.049569 1.095108 2.135948 3.330719 4.058728 14 H 2.166653 1.106176 2.152935 2.758371 3.636073 6 7 8 9 10 6 C 0.000000 7 H 1.091357 0.000000 8 H 1.093780 1.763232 0.000000 9 H 1.103527 1.779382 1.772543 0.000000 10 H 2.048453 2.356389 2.943739 2.513535 0.000000 11 H 4.553944 5.429124 4.850355 4.711473 3.542960 12 H 4.171729 4.843253 4.406945 4.730297 3.023929 13 H 2.705151 3.687590 2.557155 3.108282 2.887883 14 H 2.696612 3.698524 3.068175 2.508903 2.541644 11 12 13 14 11 H 0.000000 12 H 1.781455 0.000000 13 H 2.539248 2.388240 0.000000 14 H 2.360357 3.051731 1.766317 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.6090227 2.6178509 2.3391631 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4513000890 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.18D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.006330 0.018563 0.008051 Rot= 0.999972 -0.004654 0.001103 -0.005740 Ang= -0.86 deg. 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) = -249.779553908 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001863391 0.002444920 0.000161856 2 6 0.000648595 -0.005573350 0.002010718 3 6 -0.002817832 0.005674793 0.005253687 4 8 -0.000181296 -0.003009128 -0.003455763 5 1 0.000267819 -0.000125589 -0.000145315 6 6 -0.000418635 0.000754164 -0.000693912 7 1 -0.000069636 -0.000020692 0.000036709 8 1 0.000155968 -0.000085162 0.000151068 9 1 0.000063924 -0.000417491 -0.000216261 10 1 -0.000222500 0.000891551 -0.001180787 11 1 -0.002497570 -0.004175839 0.002689730 12 1 0.002536041 0.001518070 -0.004382512 13 1 0.000103078 0.001867131 0.004827083 14 1 0.000568653 0.000256622 -0.005056302 ------------------------------------------------------------------- Cartesian Forces: Max 0.005674793 RMS 0.002436044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004669507 RMS 0.001628032 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 7 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00133 0.00368 0.00413 0.01885 0.02550 Eigenvalues --- 0.05106 0.05627 0.05911 0.07053 0.07578 Eigenvalues --- 0.09146 0.11058 0.11472 0.12781 0.13913 Eigenvalues --- 0.15461 0.16029 0.16291 0.16540 0.22452 Eigenvalues --- 0.25690 0.27848 0.31600 0.33288 0.33662 Eigenvalues --- 0.33979 0.34509 0.34592 0.34713 0.35427 Eigenvalues --- 0.37149 0.40348 0.43991 0.45757 0.55300 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.55793340D-03 EMin= 1.33063809D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03439118 RMS(Int)= 0.00114078 Iteration 2 RMS(Cart)= 0.00120822 RMS(Int)= 0.00029033 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00029033 Iteration 1 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000784 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000864 Iteration 5 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000920 Iteration 6 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74635 0.00080 0.00000 0.00151 0.00151 2.74787 R2 2.74824 0.00056 0.00000 0.00131 0.00131 2.74956 R3 1.91447 0.00089 0.00000 0.00098 0.00098 1.91546 R4 2.87758 -0.00253 0.00000 -0.01052 -0.01052 2.86706 R5 2.06945 0.00099 0.00000 0.00059 0.00059 2.07004 R6 2.09037 -0.00120 0.00000 -0.00117 -0.00117 2.08920 R7 2.70536 0.00038 0.00000 0.00057 0.00057 2.70593 R8 2.07065 0.00080 0.00000 0.00094 0.00094 2.07159 R9 2.07154 -0.00089 0.00000 -0.00059 -0.00059 2.07095 R10 1.81732 0.00023 0.00000 0.00031 0.00031 1.81763 R11 2.06237 -0.00003 0.00000 -0.00012 -0.00012 2.06224 R12 2.06694 0.00001 0.00000 -0.00024 -0.00024 2.06670 R13 2.08536 -0.00044 0.00000 -0.00078 -0.00078 2.08458 A1 1.97798 0.00063 0.00000 0.00148 0.00148 1.97946 A2 1.89701 0.00046 0.00000 -0.00325 -0.00326 1.89376 A3 1.93687 -0.00090 0.00000 -0.00542 -0.00543 1.93145 A4 1.94424 -0.00145 0.00000 -0.00416 -0.00469 1.93955 A5 1.85397 0.00416 0.00000 0.05033 0.05049 1.90447 A6 2.00708 -0.00320 0.00000 -0.04496 -0.04504 1.96204 A7 1.88926 -0.00187 0.00000 0.00039 0.00003 1.88929 A8 1.90114 0.00260 0.00000 0.00020 -0.00051 1.90063 A9 1.86260 -0.00019 0.00000 0.00196 0.00247 1.86508 A10 1.89422 -0.00225 0.00000 -0.00625 -0.00699 1.88722 A11 1.89909 -0.00071 0.00000 0.01225 0.01188 1.91097 A12 1.92498 0.00153 0.00000 -0.01169 -0.01246 1.91252 A13 1.87543 0.00467 0.00000 0.05490 0.05484 1.93027 A14 1.97077 -0.00293 0.00000 -0.04882 -0.04931 1.92147 A15 1.89763 -0.00018 0.00000 0.00321 0.00370 1.90133 A16 1.90297 0.00018 0.00000 0.00145 0.00145 1.90442 A17 1.91308 0.00009 0.00000 -0.00009 -0.00009 1.91299 A18 1.91724 -0.00040 0.00000 -0.00114 -0.00114 1.91610 A19 1.98471 0.00029 0.00000 0.00089 0.00089 1.98560 A20 1.87784 0.00007 0.00000 0.00007 0.00007 1.87791 A21 1.89065 -0.00012 0.00000 -0.00039 -0.00039 1.89026 A22 1.87704 0.00007 0.00000 0.00065 0.00065 1.87769 D1 -3.03219 -0.00016 0.00000 0.00336 0.00324 -3.02895 D2 1.19741 0.00038 0.00000 -0.02483 -0.02520 1.17221 D3 -0.85844 -0.00038 0.00000 -0.03567 -0.03518 -0.89362 D4 -0.87009 -0.00054 0.00000 -0.00504 -0.00516 -0.87525 D5 -2.92368 -0.00000 0.00000 -0.03323 -0.03360 -2.95728 D6 1.30365 -0.00077 0.00000 -0.04407 -0.04358 1.26007 D7 3.06825 0.00031 0.00000 0.00090 0.00090 3.06914 D8 -1.15513 0.00021 0.00000 0.00024 0.00024 -1.15489 D9 0.94930 0.00020 0.00000 0.00086 0.00086 0.95016 D10 0.92808 -0.00007 0.00000 0.00818 0.00818 0.93626 D11 2.98789 -0.00017 0.00000 0.00752 0.00752 2.99541 D12 -1.19086 -0.00018 0.00000 0.00814 0.00814 -1.18272 D13 0.94247 -0.00389 0.00000 0.00000 0.00001 0.94248 D14 2.97821 0.00003 0.00000 0.06854 0.06857 3.04678 D15 -1.22490 0.00029 0.00000 0.07301 0.07285 -1.15204 D16 2.97462 -0.00078 0.00000 0.05892 0.05894 3.03356 D17 -1.27283 0.00314 0.00000 0.12746 0.12750 -1.14533 D18 0.80725 0.00340 0.00000 0.13193 0.13178 0.93903 D19 -1.28964 -0.00063 0.00000 0.06155 0.06162 -1.22802 D20 0.74609 0.00329 0.00000 0.13009 0.13018 0.87627 D21 2.82617 0.00355 0.00000 0.13456 0.13446 2.96064 D22 -3.03454 0.00083 0.00000 0.04352 0.04331 -2.99123 D23 1.19775 0.00033 0.00000 0.00263 0.00199 1.19975 D24 -0.89468 -0.00080 0.00000 -0.00849 -0.00765 -0.90233 Item Value Threshold Converged? Maximum Force 0.003396 0.000450 NO RMS Force 0.001405 0.000300 NO Maximum Displacement 0.123015 0.001800 NO RMS Displacement 0.034583 0.001200 NO Predicted change in Energy=-1.410429D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.062830 -0.326033 0.027561 2 6 0 0.005041 0.010900 1.440466 3 6 0 1.428318 -0.083394 1.957409 4 8 0 2.260712 0.728090 1.121346 5 1 0 3.182223 0.574260 1.350049 6 6 0 -1.377773 -0.108704 -0.556155 7 1 0 -1.340287 -0.309535 -1.628153 8 1 0 -2.098134 -0.803147 -0.114678 9 1 0 -1.766361 0.913087 -0.408489 10 1 0 0.640744 0.211769 -0.465562 11 1 0 1.464585 0.268083 2.995141 12 1 0 1.763115 -1.126342 1.923228 13 1 0 -0.613193 -0.693604 2.007391 14 1 0 -0.386360 1.023027 1.651789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454108 0.000000 3 C 2.450858 1.517181 0.000000 4 O 2.776038 2.388358 1.431918 0.000000 5 H 3.617992 3.228008 1.969157 0.961847 0.000000 6 C 1.455002 2.431661 3.767332 4.093019 4.989350 7 H 2.091305 3.365859 4.535699 4.647967 5.486699 8 H 2.095312 2.739432 4.153005 4.782466 5.650207 9 H 2.151180 2.714855 4.098343 4.311836 5.262674 10 H 1.013616 2.019259 2.564796 2.325760 3.144353 11 H 3.390059 2.147889 1.096239 2.087231 2.397989 12 H 2.751022 2.148768 1.095900 2.080753 2.287892 13 H 2.087518 1.095419 2.131342 3.326503 4.055214 14 H 2.136059 1.105555 2.147236 2.715759 3.609324 6 7 8 9 10 6 C 0.000000 7 H 1.091291 0.000000 8 H 1.093652 1.763120 0.000000 9 H 1.103115 1.778742 1.772529 0.000000 10 H 2.045805 2.355389 2.941875 2.507839 0.000000 11 H 4.564282 5.438363 4.848863 4.737060 3.557857 12 H 4.128935 4.786500 4.377986 4.696102 2.959151 13 H 2.738332 3.727379 2.592340 3.122135 2.916771 14 H 2.671840 3.666567 3.063575 2.482183 2.489228 11 12 13 14 11 H 0.000000 12 H 1.783967 0.000000 13 H 2.493522 2.416855 0.000000 14 H 2.408429 3.051837 1.767690 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5399002 2.6401718 2.3550602 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.7582243469 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.17D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.002428 0.000842 0.007855 Rot= 0.999998 -0.000126 0.000866 -0.002045 Ang= -0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.780954237 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000088321 -0.002210392 0.000636981 2 6 0.000131277 0.002794484 -0.000083156 3 6 0.000332856 -0.002566703 -0.001195732 4 8 -0.000355544 0.001754573 0.001302771 5 1 0.000019942 -0.000049974 -0.000027373 6 6 -0.000131478 0.000049740 -0.000112145 7 1 -0.000017891 -0.000015437 -0.000000984 8 1 0.000021288 0.000007620 0.000017640 9 1 0.000014414 -0.000023750 -0.000010078 10 1 -0.000091726 0.000221764 -0.000070787 11 1 -0.000006258 -0.000404222 0.000108837 12 1 0.000203584 0.000163228 -0.000324424 13 1 -0.000261804 0.000312490 0.000301013 14 1 0.000229660 -0.000033421 -0.000542563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002794484 RMS 0.000805012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001920524 RMS 0.000431675 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 7 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.40D-03 DEPred=-1.41D-03 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 1.9224D+00 9.6545D-01 Trust test= 9.93D-01 RLast= 3.22D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00368 0.00412 0.01912 0.02571 Eigenvalues --- 0.05265 0.05624 0.05820 0.07047 0.07583 Eigenvalues --- 0.09146 0.10976 0.11443 0.12731 0.13926 Eigenvalues --- 0.15464 0.16014 0.16290 0.16541 0.22535 Eigenvalues --- 0.25671 0.27899 0.31569 0.33280 0.33663 Eigenvalues --- 0.33972 0.34498 0.34588 0.34711 0.35442 Eigenvalues --- 0.37160 0.40429 0.43985 0.45776 0.55299 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13455259D-05 EMin= 1.33236080D-03 Quartic linear search produced a step of 0.10147. Iteration 1 RMS(Cart)= 0.00787089 RMS(Int)= 0.00006479 Iteration 2 RMS(Cart)= 0.00006515 RMS(Int)= 0.00003313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003313 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74787 0.00003 0.00015 0.00030 0.00046 2.74832 R2 2.74956 0.00015 0.00013 0.00056 0.00070 2.75025 R3 1.91546 0.00009 0.00010 0.00018 0.00027 1.91573 R4 2.86706 0.00020 -0.00107 0.00124 0.00018 2.86723 R5 2.07004 0.00010 0.00006 -0.00019 -0.00013 2.06991 R6 2.08920 -0.00022 -0.00012 -0.00015 -0.00026 2.08893 R7 2.70593 0.00003 0.00006 0.00003 0.00009 2.70602 R8 2.07159 -0.00003 0.00010 -0.00028 -0.00018 2.07141 R9 2.07095 -0.00008 -0.00006 0.00011 0.00005 2.07100 R10 1.81763 0.00002 0.00003 -0.00002 0.00001 1.81763 R11 2.06224 0.00000 -0.00001 0.00005 0.00004 2.06228 R12 2.06670 -0.00001 -0.00002 -0.00011 -0.00013 2.06657 R13 2.08458 -0.00003 -0.00008 0.00001 -0.00007 2.08452 A1 1.97946 0.00007 0.00015 -0.00105 -0.00090 1.97856 A2 1.89376 -0.00000 -0.00033 -0.00103 -0.00136 1.89239 A3 1.93145 -0.00009 -0.00055 -0.00118 -0.00173 1.92972 A4 1.93955 -0.00010 -0.00048 -0.00034 -0.00089 1.93867 A5 1.90447 -0.00063 0.00512 -0.00049 0.00465 1.90912 A6 1.96204 0.00056 -0.00457 -0.00095 -0.00554 1.95650 A7 1.88929 0.00003 0.00000 0.00431 0.00427 1.89357 A8 1.90063 0.00014 -0.00005 -0.00206 -0.00220 1.89844 A9 1.86508 -0.00002 0.00025 -0.00024 0.00007 1.86515 A10 1.88722 -0.00004 -0.00071 0.00025 -0.00055 1.88667 A11 1.91097 -0.00007 0.00121 0.00171 0.00287 1.91384 A12 1.91252 0.00023 -0.00126 -0.00038 -0.00173 1.91079 A13 1.93027 -0.00071 0.00556 -0.00170 0.00386 1.93413 A14 1.92147 0.00065 -0.00500 0.00094 -0.00412 1.91735 A15 1.90133 -0.00006 0.00038 -0.00079 -0.00036 1.90097 A16 1.90442 -0.00002 0.00015 -0.00035 -0.00020 1.90422 A17 1.91299 0.00003 -0.00001 0.00026 0.00025 1.91324 A18 1.91610 -0.00004 -0.00012 -0.00043 -0.00055 1.91555 A19 1.98560 0.00000 0.00009 -0.00007 0.00002 1.98562 A20 1.87791 0.00000 0.00001 0.00011 0.00012 1.87802 A21 1.89026 -0.00000 -0.00004 0.00011 0.00007 1.89033 A22 1.87769 0.00001 0.00007 0.00004 0.00010 1.87780 D1 -3.02895 -0.00035 0.00033 -0.00823 -0.00791 -3.03686 D2 1.17221 0.00008 -0.00256 -0.01304 -0.01564 1.15657 D3 -0.89362 0.00017 -0.00357 -0.01183 -0.01534 -0.90896 D4 -0.87525 -0.00042 -0.00052 -0.01122 -0.01176 -0.88701 D5 -2.95728 0.00001 -0.00341 -0.01603 -0.01948 -2.97676 D6 1.26007 0.00010 -0.00442 -0.01483 -0.01919 1.24088 D7 3.06914 0.00001 0.00009 0.00272 0.00281 3.07195 D8 -1.15489 0.00001 0.00002 0.00275 0.00277 -1.15212 D9 0.95016 -0.00001 0.00009 0.00244 0.00252 0.95269 D10 0.93626 0.00003 0.00083 0.00569 0.00652 0.94278 D11 2.99541 0.00003 0.00076 0.00572 0.00649 3.00190 D12 -1.18272 0.00001 0.00083 0.00541 0.00624 -1.17648 D13 0.94248 0.00192 0.00000 0.00000 -0.00000 0.94248 D14 3.04678 0.00100 0.00696 -0.00091 0.00605 3.05283 D15 -1.15204 0.00102 0.00739 -0.00107 0.00631 -1.14574 D16 3.03356 0.00110 0.00598 0.00193 0.00792 3.04148 D17 -1.14533 0.00018 0.01294 0.00103 0.01397 -1.13136 D18 0.93903 0.00020 0.01337 0.00087 0.01422 0.95326 D19 -1.22802 0.00117 0.00625 0.00288 0.00914 -1.21889 D20 0.87627 0.00025 0.01321 0.00197 0.01519 0.89146 D21 2.96064 0.00027 0.01364 0.00182 0.01544 2.97608 D22 -2.99123 -0.00036 0.00439 0.01676 0.02113 -2.97010 D23 1.19975 0.00017 0.00020 0.01552 0.01566 1.21540 D24 -0.90233 0.00028 -0.00078 0.01700 0.01631 -0.88602 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.027761 0.001800 NO RMS Displacement 0.007872 0.001200 NO Predicted change in Energy=-1.780562D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.059677 -0.321169 0.027088 2 6 0 0.004775 0.013169 1.441017 3 6 0 1.427295 -0.082522 1.960056 4 8 0 2.260617 0.730654 1.126482 5 1 0 3.182516 0.562251 1.343048 6 6 0 -1.376675 -0.112140 -0.555945 7 1 0 -1.338875 -0.312760 -1.627990 8 1 0 -2.091863 -0.811293 -0.113664 9 1 0 -1.771741 0.907068 -0.407874 10 1 0 0.638067 0.226459 -0.463799 11 1 0 1.463986 0.260442 3.000515 12 1 0 1.762487 -1.125066 1.917569 13 1 0 -0.619852 -0.685080 2.008541 14 1 0 -0.381261 1.028442 1.646299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454349 0.000000 3 C 2.450388 1.517274 0.000000 4 O 2.774664 2.388000 1.431966 0.000000 5 H 3.608877 3.226318 1.969069 0.961851 0.000000 6 C 1.455371 2.431453 3.767410 4.095211 4.984696 7 H 2.091818 3.366070 4.536384 4.651040 5.480482 8 H 2.095188 2.737272 4.149203 4.781176 5.641604 9 H 2.151493 2.715412 4.101245 4.318019 5.265861 10 H 1.013762 2.018633 2.567767 2.327204 3.138738 11 H 3.391326 2.149995 1.096141 2.089909 2.406580 12 H 2.745987 2.147611 1.095927 2.077895 2.278946 13 H 2.091025 1.095351 2.134534 3.328578 4.056688 14 H 2.132302 1.105415 2.145590 2.708949 3.606909 6 7 8 9 10 6 C 0.000000 7 H 1.091310 0.000000 8 H 1.093582 1.763153 0.000000 9 H 1.103080 1.778773 1.772512 0.000000 10 H 2.045073 2.356776 2.941434 2.504701 0.000000 11 H 4.566900 5.441291 4.846730 4.743962 3.561569 12 H 4.122939 4.780091 4.368108 4.693402 2.960043 13 H 2.734526 3.725584 2.585827 3.114618 2.919886 14 H 2.672387 3.665626 3.067287 2.483505 2.476837 11 12 13 14 11 H 0.000000 12 H 1.783678 0.000000 13 H 2.494074 2.424335 0.000000 14 H 2.414262 3.050711 1.767570 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5545762 2.6399369 2.3548480 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.7644802381 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.22D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.002016 0.002080 0.001561 Rot= 1.000000 -0.000227 0.000381 -0.000389 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.780972030 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000424428 -0.002617784 0.000591553 2 6 0.000392820 0.004134130 -0.000397741 3 6 0.000448253 -0.003686463 -0.001823009 4 8 -0.000405559 0.002133206 0.001633388 5 1 -0.000020182 0.000002010 -0.000000546 6 6 -0.000043618 0.000000739 -0.000014614 7 1 0.000011290 -0.000001690 0.000012708 8 1 -0.000012678 -0.000000186 -0.000009637 9 1 -0.000003413 -0.000001259 0.000001670 10 1 -0.000002648 -0.000016152 0.000035008 11 1 0.000035328 -0.000014629 -0.000006238 12 1 0.000017511 0.000051772 -0.000000983 13 1 0.000002889 0.000033929 -0.000023888 14 1 0.000004434 -0.000017622 0.000002328 ------------------------------------------------------------------- Cartesian Forces: Max 0.004134130 RMS 0.001083368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002535484 RMS 0.000549380 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 7 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.78D-05 DEPred=-1.78D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 6.12D-02 DXNew= 1.9224D+00 1.8366D-01 Trust test= 9.99D-01 RLast= 6.12D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00134 0.00370 0.00417 0.01869 0.02582 Eigenvalues --- 0.05278 0.05617 0.05810 0.07048 0.07585 Eigenvalues --- 0.09143 0.10962 0.11457 0.12755 0.13928 Eigenvalues --- 0.15466 0.16017 0.16298 0.16541 0.22548 Eigenvalues --- 0.25672 0.27866 0.31569 0.33279 0.33666 Eigenvalues --- 0.34013 0.34501 0.34598 0.34708 0.35446 Eigenvalues --- 0.37116 0.40427 0.43927 0.45813 0.55302 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.71506586D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98578 0.01422 Iteration 1 RMS(Cart)= 0.00039775 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74832 0.00003 -0.00001 0.00008 0.00008 2.74840 R2 2.75025 0.00005 -0.00001 0.00006 0.00005 2.75030 R3 1.91573 -0.00003 -0.00000 -0.00006 -0.00007 1.91566 R4 2.86723 0.00010 -0.00000 0.00024 0.00023 2.86747 R5 2.06991 -0.00004 0.00000 -0.00012 -0.00012 2.06980 R6 2.08893 -0.00002 0.00000 -0.00006 -0.00005 2.08888 R7 2.70602 0.00001 -0.00000 0.00009 0.00009 2.70611 R8 2.07141 -0.00001 0.00000 -0.00004 -0.00003 2.07137 R9 2.07100 -0.00004 -0.00000 -0.00013 -0.00013 2.07087 R10 1.81763 -0.00002 -0.00000 -0.00004 -0.00004 1.81760 R11 2.06228 -0.00001 -0.00000 -0.00003 -0.00003 2.06225 R12 2.06657 0.00000 0.00000 0.00002 0.00002 2.06659 R13 2.08452 -0.00000 0.00000 0.00001 0.00001 2.08453 A1 1.97856 0.00004 0.00001 0.00015 0.00017 1.97873 A2 1.89239 -0.00003 0.00002 -0.00022 -0.00020 1.89219 A3 1.92972 0.00001 0.00002 0.00017 0.00019 1.92991 A4 1.93867 0.00005 0.00001 0.00017 0.00019 1.93885 A5 1.90912 -0.00102 -0.00007 0.00004 -0.00002 1.90910 A6 1.95650 0.00097 0.00008 -0.00013 -0.00005 1.95644 A7 1.89357 -0.00008 -0.00006 0.00022 0.00016 1.89372 A8 1.89844 0.00004 0.00003 -0.00019 -0.00016 1.89827 A9 1.86515 0.00001 -0.00000 -0.00011 -0.00011 1.86504 A10 1.88667 0.00002 0.00001 -0.00003 -0.00002 1.88665 A11 1.91384 -0.00019 -0.00004 0.00037 0.00033 1.91417 A12 1.91079 0.00024 0.00002 0.00008 0.00011 1.91090 A13 1.93413 -0.00104 -0.00005 0.00003 -0.00003 1.93410 A14 1.91735 0.00099 0.00006 -0.00034 -0.00028 1.91707 A15 1.90097 -0.00002 0.00001 -0.00010 -0.00009 1.90087 A16 1.90422 -0.00001 0.00000 -0.00008 -0.00008 1.90414 A17 1.91324 -0.00002 -0.00000 -0.00019 -0.00019 1.91305 A18 1.91555 0.00002 0.00001 0.00020 0.00020 1.91575 A19 1.98562 0.00000 -0.00000 0.00003 0.00003 1.98565 A20 1.87802 -0.00000 -0.00000 -0.00004 -0.00004 1.87798 A21 1.89033 0.00001 -0.00000 0.00000 0.00000 1.89033 A22 1.87780 -0.00001 -0.00000 -0.00001 -0.00001 1.87779 D1 -3.03686 -0.00050 0.00011 0.00045 0.00056 -3.03630 D2 1.15657 0.00022 0.00022 0.00004 0.00026 1.15684 D3 -0.90896 0.00027 0.00022 0.00023 0.00045 -0.90852 D4 -0.88701 -0.00049 0.00017 0.00061 0.00078 -0.88623 D5 -2.97676 0.00023 0.00028 0.00021 0.00048 -2.97628 D6 1.24088 0.00028 0.00027 0.00039 0.00067 1.24155 D7 3.07195 -0.00001 -0.00004 -0.00053 -0.00057 3.07139 D8 -1.15212 -0.00001 -0.00004 -0.00057 -0.00061 -1.15273 D9 0.95269 -0.00000 -0.00004 -0.00041 -0.00045 0.95224 D10 0.94278 0.00000 -0.00009 -0.00048 -0.00057 0.94221 D11 3.00190 -0.00000 -0.00009 -0.00053 -0.00062 3.00128 D12 -1.17648 0.00001 -0.00009 -0.00037 -0.00046 -1.17694 D13 0.94248 0.00254 0.00000 0.00000 -0.00000 0.94248 D14 3.05283 0.00118 -0.00009 0.00023 0.00015 3.05298 D15 -1.14574 0.00119 -0.00009 0.00039 0.00029 -1.14544 D16 3.04148 0.00126 -0.00011 0.00030 0.00019 3.04167 D17 -1.13136 -0.00010 -0.00020 0.00053 0.00034 -1.13102 D18 0.95326 -0.00009 -0.00020 0.00069 0.00048 0.95374 D19 -1.21889 0.00125 -0.00013 0.00019 0.00006 -1.21883 D20 0.89146 -0.00010 -0.00022 0.00042 0.00020 0.89166 D21 2.97608 -0.00009 -0.00022 0.00057 0.00035 2.97643 D22 -2.97010 -0.00057 -0.00030 0.00007 -0.00023 -2.97034 D23 1.21540 0.00027 -0.00022 -0.00038 -0.00060 1.21480 D24 -0.88602 0.00030 -0.00023 -0.00005 -0.00028 -0.88630 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001606 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-7.567115D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4554 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0138 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5173 -DE/DX = 0.0001 ! ! R5 R(2,13) 1.0954 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1054 -DE/DX = 0.0 ! ! R7 R(3,4) 1.432 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0961 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0959 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9619 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0936 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1031 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3632 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.426 -DE/DX = 0.0 ! ! A3 A(6,1,10) 110.5646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.0774 -DE/DX = 0.0001 ! ! A5 A(1,2,13) 109.3844 -DE/DX = -0.001 ! ! A6 A(1,2,14) 112.0991 -DE/DX = 0.001 ! ! A7 A(3,2,13) 108.4933 -DE/DX = -0.0001 ! ! A8 A(3,2,14) 108.7724 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.8652 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.0985 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.6552 -DE/DX = -0.0002 ! ! A12 A(2,3,12) 109.4805 -DE/DX = 0.0002 ! ! A13 A(4,3,11) 110.8173 -DE/DX = -0.001 ! ! A14 A(4,3,12) 109.8559 -DE/DX = 0.001 ! ! A15 A(11,3,12) 108.9173 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.1037 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.6205 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.7529 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.7676 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.6028 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.308 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.5898 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.9992 -DE/DX = -0.0005 ! ! D2 D(6,1,2,13) 66.2668 -DE/DX = 0.0002 ! ! D3 D(6,1,2,14) -52.0799 -DE/DX = 0.0003 ! ! D4 D(10,1,2,3) -50.822 -DE/DX = -0.0005 ! ! D5 D(10,1,2,13) -170.556 -DE/DX = 0.0002 ! ! D6 D(10,1,2,14) 71.0973 -DE/DX = 0.0003 ! ! D7 D(2,1,6,7) 176.01 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -66.0114 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.5849 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 54.0174 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 171.9961 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -67.4076 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 54.0002 -DE/DX = 0.0025 ! ! D14 D(1,2,3,11) 174.9142 -DE/DX = 0.0012 ! ! D15 D(1,2,3,12) -65.6459 -DE/DX = 0.0012 ! ! D16 D(13,2,3,4) 174.2638 -DE/DX = 0.0013 ! ! D17 D(13,2,3,11) -64.8222 -DE/DX = -0.0001 ! ! D18 D(13,2,3,12) 54.6177 -DE/DX = -0.0001 ! ! D19 D(14,2,3,4) -69.8371 -DE/DX = 0.0013 ! ! D20 D(14,2,3,11) 51.0769 -DE/DX = -0.0001 ! ! D21 D(14,2,3,12) 170.5168 -DE/DX = -0.0001 ! ! D22 D(2,3,4,5) -170.1743 -DE/DX = -0.0006 ! ! D23 D(11,3,4,5) 69.6375 -DE/DX = 0.0003 ! ! D24 D(12,3,4,5) -50.7651 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01911691 RMS(Int)= 0.01634003 Iteration 2 RMS(Cart)= 0.00045581 RMS(Int)= 0.01633826 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.01633826 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.01633826 Iteration 1 RMS(Cart)= 0.01229681 RMS(Int)= 0.01043084 Iteration 2 RMS(Cart)= 0.00789103 RMS(Int)= 0.01157255 Iteration 3 RMS(Cart)= 0.00505467 RMS(Int)= 0.01327527 Iteration 4 RMS(Cart)= 0.00323438 RMS(Int)= 0.01462737 Iteration 5 RMS(Cart)= 0.00206827 RMS(Int)= 0.01556988 Iteration 6 RMS(Cart)= 0.00132207 RMS(Int)= 0.01619817 Iteration 7 RMS(Cart)= 0.00084487 RMS(Int)= 0.01660891 Iteration 8 RMS(Cart)= 0.00053983 RMS(Int)= 0.01687482 Iteration 9 RMS(Cart)= 0.00034490 RMS(Int)= 0.01704605 Iteration 10 RMS(Cart)= 0.00022034 RMS(Int)= 0.01715596 Iteration 11 RMS(Cart)= 0.00014076 RMS(Int)= 0.01722639 Iteration 12 RMS(Cart)= 0.00008992 RMS(Int)= 0.01727147 Iteration 13 RMS(Cart)= 0.00005744 RMS(Int)= 0.01730030 Iteration 14 RMS(Cart)= 0.00003669 RMS(Int)= 0.01731873 Iteration 15 RMS(Cart)= 0.00002344 RMS(Int)= 0.01733051 Iteration 16 RMS(Cart)= 0.00001497 RMS(Int)= 0.01733804 Iteration 17 RMS(Cart)= 0.00000956 RMS(Int)= 0.01734284 Iteration 18 RMS(Cart)= 0.00000611 RMS(Int)= 0.01734592 Iteration 19 RMS(Cart)= 0.00000390 RMS(Int)= 0.01734788 Iteration 20 RMS(Cart)= 0.00000249 RMS(Int)= 0.01734913 Iteration 21 RMS(Cart)= 0.00000159 RMS(Int)= 0.01734993 Iteration 22 RMS(Cart)= 0.00000102 RMS(Int)= 0.01735044 Iteration 23 RMS(Cart)= 0.00000065 RMS(Int)= 0.01735077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.073633 -0.339958 0.021301 2 6 0 0.018481 0.044362 1.421077 3 6 0 1.438313 -0.107833 1.934599 4 8 0 2.276170 0.791240 1.198497 5 1 0 3.195391 0.621485 1.425096 6 6 0 -1.393391 -0.121019 -0.551846 7 1 0 -1.374829 -0.361192 -1.616306 8 1 0 -2.118652 -0.786601 -0.075232 9 1 0 -1.762591 0.912056 -0.436021 10 1 0 0.630023 0.172412 -0.498478 11 1 0 1.471166 0.205353 2.984556 12 1 0 1.756444 -1.154279 1.865802 13 1 0 -0.619872 -0.658567 1.967077 14 1 0 -0.343221 1.060996 1.661221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454497 0.000000 3 C 2.449607 1.517494 0.000000 4 O 2.861289 2.388415 1.432544 0.000000 5 H 3.685313 3.228907 1.969472 0.961837 0.000000 6 C 1.455401 2.431699 3.768439 4.166724 5.051389 7 H 2.091726 3.366227 4.537278 4.751948 5.576979 8 H 2.095450 2.738025 4.141515 4.840086 5.698486 9 H 2.151572 2.715497 4.111666 4.358650 5.303750 10 H 1.013818 2.018681 2.579096 2.443864 3.237733 11 H 3.385949 2.140252 1.096164 2.044823 2.361786 12 H 2.722956 2.157553 1.095897 2.121427 2.327687 13 H 2.045955 1.095317 2.130842 3.328620 4.060604 14 H 2.173635 1.105461 2.148199 2.673591 3.573612 6 7 8 9 10 6 C 0.000000 7 H 1.091377 0.000000 8 H 1.093693 1.763279 0.000000 9 H 1.103163 1.778931 1.772677 0.000000 10 H 2.045276 2.356630 2.941778 2.505110 0.000000 11 H 4.562713 5.439540 4.820070 4.759933 3.583313 12 H 4.102939 4.749625 4.349618 4.685268 2.935771 13 H 2.689287 3.674103 2.536487 3.089910 2.886473 14 H 2.719868 3.718739 3.095326 2.536773 2.530037 11 12 13 14 11 H 0.000000 12 H 1.783702 0.000000 13 H 2.480738 2.429581 0.000000 14 H 2.403194 3.059067 1.768327 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9184995 2.5635080 2.3250659 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.1967043327 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.09D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.007867 0.018837 0.008661 Rot= 0.999974 -0.004791 0.001237 -0.005317 Ang= -0.83 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.780251562 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001942850 0.004532781 -0.000766102 2 6 -0.000253646 -0.008919971 0.002338506 3 6 -0.002972538 0.008060325 0.007702996 4 8 0.000794659 -0.004127997 -0.005002314 5 1 0.000315247 -0.000077617 -0.000138046 6 6 -0.000410342 0.000803319 -0.000742565 7 1 -0.000057818 -0.000025986 0.000042124 8 1 0.000174470 -0.000078210 0.000169743 9 1 0.000030650 -0.000415812 -0.000193638 10 1 -0.000315253 0.000691211 -0.001395145 11 1 -0.002434160 -0.004461576 0.002239132 12 1 0.002540132 0.001993252 -0.004057008 13 1 0.000137114 0.001994310 0.004749529 14 1 0.000508633 0.000031968 -0.004947210 ------------------------------------------------------------------- Cartesian Forces: Max 0.008919971 RMS 0.003082809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005808979 RMS 0.001815382 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 8 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00133 0.00370 0.00417 0.01865 0.02580 Eigenvalues --- 0.05134 0.05635 0.05947 0.07050 0.07586 Eigenvalues --- 0.09105 0.11032 0.11465 0.12766 0.13900 Eigenvalues --- 0.15460 0.16030 0.16298 0.16540 0.22453 Eigenvalues --- 0.25705 0.27806 0.31575 0.33269 0.33664 Eigenvalues --- 0.34004 0.34504 0.34599 0.34709 0.35426 Eigenvalues --- 0.37107 0.40348 0.43943 0.45782 0.55304 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.44052356D-03 EMin= 1.33353566D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03229225 RMS(Int)= 0.00108668 Iteration 2 RMS(Cart)= 0.00114582 RMS(Int)= 0.00027981 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00027981 Iteration 1 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000306 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74860 0.00124 0.00000 0.00278 0.00278 2.75138 R2 2.75031 0.00057 0.00000 0.00187 0.00187 2.75218 R3 1.91584 0.00085 0.00000 0.00074 0.00074 1.91658 R4 2.86765 -0.00153 0.00000 -0.00564 -0.00564 2.86201 R5 2.06985 0.00101 0.00000 0.00005 0.00005 2.06990 R6 2.08902 -0.00121 0.00000 -0.00194 -0.00194 2.08708 R7 2.70712 0.00065 0.00000 0.00165 0.00165 2.70877 R8 2.07145 0.00080 0.00000 0.00062 0.00062 2.07207 R9 2.07094 -0.00091 0.00000 -0.00168 -0.00168 2.06927 R10 1.81761 0.00028 0.00000 0.00020 0.00020 1.81781 R11 2.06240 -0.00004 0.00000 -0.00033 -0.00033 2.06208 R12 2.06678 0.00001 0.00000 -0.00015 -0.00015 2.06663 R13 2.08468 -0.00042 0.00000 -0.00077 -0.00077 2.08391 A1 1.97868 0.00046 0.00000 0.00141 0.00141 1.98009 A2 1.89221 0.00072 0.00000 -0.00214 -0.00215 1.89007 A3 1.92992 -0.00099 0.00000 -0.00544 -0.00545 1.92447 A4 1.93738 -0.00011 0.00000 0.00119 0.00066 1.93803 A5 1.84757 0.00452 0.00000 0.04819 0.04826 1.89583 A6 2.01677 -0.00430 0.00000 -0.04537 -0.04539 1.97139 A7 1.88835 -0.00203 0.00000 0.00152 0.00104 1.88939 A8 1.90166 0.00209 0.00000 -0.00214 -0.00271 1.89895 A9 1.86629 -0.00009 0.00000 0.00051 0.00102 1.86731 A10 1.88641 -0.00113 0.00000 -0.00387 -0.00460 1.88181 A11 1.90025 -0.00073 0.00000 0.01317 0.01275 1.91300 A12 1.92424 0.00111 0.00000 -0.01086 -0.01157 1.91268 A13 1.87061 0.00510 0.00000 0.05328 0.05315 1.92376 A14 1.97931 -0.00403 0.00000 -0.05000 -0.05039 1.92892 A15 1.90101 -0.00015 0.00000 0.00207 0.00256 1.90357 A16 1.90407 0.00022 0.00000 0.00057 0.00057 1.90464 A17 1.91300 0.00007 0.00000 -0.00130 -0.00131 1.91170 A18 1.91576 -0.00044 0.00000 -0.00049 -0.00049 1.91527 A19 1.98560 0.00033 0.00000 0.00113 0.00113 1.98673 A20 1.87800 0.00009 0.00000 0.00004 0.00004 1.87804 A21 1.89039 -0.00012 0.00000 -0.00001 -0.00001 1.89038 A22 1.87781 0.00007 0.00000 0.00063 0.00063 1.87844 D1 -3.06744 0.00027 0.00000 0.00909 0.00906 -3.05839 D2 1.17060 0.00013 0.00000 -0.02115 -0.02156 1.14903 D3 -0.89104 -0.00040 0.00000 -0.02903 -0.02859 -0.91962 D4 -0.91739 -0.00017 0.00000 0.00148 0.00145 -0.91593 D5 -2.96253 -0.00030 0.00000 -0.02876 -0.02917 -2.99170 D6 1.25902 -0.00084 0.00000 -0.03663 -0.03619 1.22283 D7 3.07139 0.00039 0.00000 0.00037 0.00037 3.07176 D8 -1.15273 0.00028 0.00000 -0.00065 -0.00065 -1.15338 D9 0.95223 0.00027 0.00000 0.00056 0.00057 0.95280 D10 0.94221 -0.00013 0.00000 0.00621 0.00620 0.94841 D11 3.00128 -0.00024 0.00000 0.00519 0.00518 3.00646 D12 -1.17694 -0.00026 0.00000 0.00640 0.00640 -1.17055 D13 1.09955 -0.00581 0.00000 0.00000 0.00001 1.09956 D14 3.12594 -0.00077 0.00000 0.06792 0.06797 -3.08928 D15 -1.07275 -0.00074 0.00000 0.07205 0.07192 -1.00083 D16 3.11960 -0.00162 0.00000 0.05957 0.05959 -3.10399 D17 -1.13720 0.00342 0.00000 0.12749 0.12755 -1.00965 D18 0.94730 0.00345 0.00000 0.13162 0.13150 1.07880 D19 -1.14051 -0.00172 0.00000 0.05986 0.05991 -1.08060 D20 0.88587 0.00332 0.00000 0.12778 0.12787 1.01375 D21 2.97037 0.00335 0.00000 0.13191 0.13183 3.10219 D22 -3.00610 0.00121 0.00000 0.03860 0.03843 -2.96767 D23 1.23149 -0.00004 0.00000 -0.00287 -0.00351 1.22797 D24 -0.86711 -0.00087 0.00000 -0.01124 -0.01042 -0.87752 Item Value Threshold Converged? Maximum Force 0.003207 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.117589 0.001800 NO RMS Displacement 0.032406 0.001200 NO Predicted change in Energy=-1.341039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.071703 -0.345817 0.029409 2 6 0 0.015519 0.040372 1.430515 3 6 0 1.432281 -0.101816 1.946570 4 8 0 2.261259 0.804736 1.207891 5 1 0 3.184302 0.621649 1.407406 6 6 0 -1.388756 -0.125080 -0.551726 7 1 0 -1.363535 -0.367649 -1.615329 8 1 0 -2.117354 -0.789114 -0.078238 9 1 0 -1.757239 0.908345 -0.440703 10 1 0 0.631433 0.170859 -0.487573 11 1 0 1.461032 0.143128 3.014967 12 1 0 1.772109 -1.133333 1.806803 13 1 0 -0.631172 -0.621439 2.016669 14 1 0 -0.328378 1.073615 1.614680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.455969 0.000000 3 C 2.448880 1.514512 0.000000 4 O 2.855749 2.382680 1.433418 0.000000 5 H 3.665574 3.221739 1.970704 0.961943 0.000000 6 C 1.456390 2.434880 3.768325 4.157333 5.030771 7 H 2.091523 3.368298 4.535899 4.741750 5.549636 8 H 2.095898 2.741081 4.143928 4.833915 5.683744 9 H 2.152895 2.719835 4.110053 4.344758 5.283609 10 H 1.014211 2.018771 2.576968 2.435720 3.211120 11 H 3.391446 2.147221 1.096493 2.084134 2.404764 12 H 2.679357 2.145876 1.095009 2.086641 2.287742 13 H 2.082829 1.095344 2.129028 3.324794 4.058855 14 H 2.143304 1.104434 2.142828 2.635146 3.547697 6 7 8 9 10 6 C 0.000000 7 H 1.091204 0.000000 8 H 1.093612 1.763101 0.000000 9 H 1.102757 1.778457 1.772690 0.000000 10 H 2.042758 2.354086 2.940227 2.500367 0.000000 11 H 4.573241 5.447818 4.820979 4.783773 3.599554 12 H 4.070663 4.704203 4.335872 4.655752 2.875103 13 H 2.723409 3.713782 2.574002 3.105953 2.914298 14 H 2.693433 3.685342 3.088068 2.508695 2.481062 11 12 13 14 11 H 0.000000 12 H 1.784876 0.000000 13 H 2.441000 2.466138 0.000000 14 H 2.455321 3.052798 1.768188 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.8569728 2.5732371 2.3319128 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.3060459573 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.11D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.001914 -0.000089 0.008380 Rot= 0.999998 -0.000334 0.000898 -0.001953 Ang= -0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.781576911 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000282728 0.000023765 0.000388743 2 6 -0.000169355 -0.000798229 0.000378613 3 6 -0.000042933 0.000874361 -0.000064122 4 8 -0.000120202 -0.000162616 0.000039289 5 1 0.000131970 -0.000044202 -0.000011955 6 6 0.000063124 0.000113404 -0.000061858 7 1 -0.000079458 -0.000008216 -0.000066733 8 1 0.000121919 0.000009221 0.000070891 9 1 0.000021377 -0.000035586 -0.000003234 10 1 -0.000113344 0.000263059 -0.000289197 11 1 -0.000147697 -0.000393670 0.000061778 12 1 0.000216205 -0.000113062 -0.000246664 13 1 -0.000300808 0.000203742 0.000375517 14 1 0.000136473 0.000068029 -0.000571068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874361 RMS 0.000267950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383168 RMS 0.000148358 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 8 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.33D-03 DEPred=-1.34D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 1.9224D+00 9.4697D-01 Trust test= 9.88D-01 RLast= 3.16D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00370 0.00416 0.01910 0.02600 Eigenvalues --- 0.05306 0.05631 0.05830 0.07045 0.07593 Eigenvalues --- 0.09135 0.10953 0.11380 0.12679 0.13887 Eigenvalues --- 0.15469 0.16017 0.16287 0.16541 0.22539 Eigenvalues --- 0.25718 0.27858 0.31582 0.33287 0.33664 Eigenvalues --- 0.33997 0.34506 0.34598 0.34713 0.35437 Eigenvalues --- 0.37115 0.40421 0.43931 0.45789 0.55301 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.43260141D-05 EMin= 1.33494719D-03 Quartic linear search produced a step of 0.09433. Iteration 1 RMS(Cart)= 0.00822769 RMS(Int)= 0.00004898 Iteration 2 RMS(Cart)= 0.00005048 RMS(Int)= 0.00002927 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002927 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75138 -0.00015 0.00026 -0.00039 -0.00013 2.75125 R2 2.75218 -0.00008 0.00018 0.00036 0.00054 2.75272 R3 1.91658 0.00020 0.00007 0.00050 0.00057 1.91715 R4 2.86201 -0.00006 -0.00053 0.00022 -0.00031 2.86171 R5 2.06990 0.00026 0.00000 0.00033 0.00033 2.07023 R6 2.08708 -0.00007 -0.00018 0.00036 0.00017 2.08725 R7 2.70877 -0.00014 0.00016 -0.00091 -0.00075 2.70802 R8 2.07207 -0.00003 0.00006 -0.00022 -0.00017 2.07191 R9 2.06927 0.00020 -0.00016 0.00108 0.00092 2.07019 R10 1.81781 0.00013 0.00002 0.00018 0.00020 1.81801 R11 2.06208 0.00007 -0.00003 0.00021 0.00018 2.06226 R12 2.06663 -0.00006 -0.00001 -0.00030 -0.00032 2.06631 R13 2.08391 -0.00004 -0.00007 -0.00011 -0.00019 2.08372 A1 1.98009 -0.00018 0.00013 -0.00211 -0.00198 1.97811 A2 1.89007 0.00021 -0.00020 0.00034 0.00013 1.89019 A3 1.92447 -0.00015 -0.00051 -0.00252 -0.00304 1.92143 A4 1.93803 -0.00021 0.00006 -0.00117 -0.00117 1.93686 A5 1.89583 0.00027 0.00455 -0.00001 0.00454 1.90037 A6 1.97139 -0.00030 -0.00428 -0.00147 -0.00576 1.96562 A7 1.88939 0.00008 0.00010 0.00383 0.00388 1.89326 A8 1.89895 0.00020 -0.00026 -0.00093 -0.00126 1.89769 A9 1.86731 -0.00003 0.00010 0.00007 0.00022 1.86753 A10 1.88181 0.00017 -0.00043 0.00107 0.00056 1.88238 A11 1.91300 -0.00010 0.00120 -0.00030 0.00086 1.91386 A12 1.91268 -0.00001 -0.00109 -0.00028 -0.00144 1.91124 A13 1.92376 0.00016 0.00501 -0.00108 0.00392 1.92768 A14 1.92892 -0.00020 -0.00475 0.00174 -0.00305 1.92586 A15 1.90357 -0.00002 0.00024 -0.00112 -0.00083 1.90274 A16 1.90464 0.00002 0.00005 -0.00000 0.00005 1.90469 A17 1.91170 0.00016 -0.00012 0.00129 0.00116 1.91286 A18 1.91527 -0.00021 -0.00005 -0.00192 -0.00197 1.91330 A19 1.98673 -0.00000 0.00011 -0.00014 -0.00004 1.98669 A20 1.87804 0.00003 0.00000 0.00040 0.00040 1.87844 A21 1.89038 -0.00003 -0.00000 0.00027 0.00026 1.89065 A22 1.87844 0.00006 0.00006 0.00015 0.00021 1.87865 D1 -3.05839 0.00009 0.00085 -0.01113 -0.01028 -3.06867 D2 1.14903 -0.00006 -0.00203 -0.01512 -0.01720 1.13184 D3 -0.91962 -0.00001 -0.00270 -0.01429 -0.01694 -0.93656 D4 -0.91593 -0.00007 0.00014 -0.01552 -0.01539 -0.93133 D5 -2.99170 -0.00022 -0.00275 -0.01952 -0.02231 -3.01401 D6 1.22283 -0.00017 -0.00341 -0.01869 -0.02205 1.20078 D7 3.07176 0.00006 0.00004 0.00471 0.00474 3.07650 D8 -1.15338 0.00006 -0.00006 0.00481 0.00476 -1.14862 D9 0.95280 -0.00001 0.00005 0.00352 0.00357 0.95637 D10 0.94841 0.00002 0.00059 0.00760 0.00819 0.95660 D11 3.00646 0.00002 0.00049 0.00771 0.00820 3.01466 D12 -1.17055 -0.00005 0.00060 0.00641 0.00702 -1.16353 D13 1.09956 -0.00023 0.00000 0.00000 0.00000 1.09956 D14 -3.08928 0.00001 0.00641 -0.00084 0.00557 -3.08371 D15 -1.00083 -0.00008 0.00678 -0.00258 0.00419 -0.99664 D16 -3.10399 0.00004 0.00562 0.00168 0.00731 -3.09668 D17 -1.00965 0.00027 0.01203 0.00084 0.01288 -0.99677 D18 1.07880 0.00018 0.01240 -0.00089 0.01150 1.09030 D19 -1.08060 0.00015 0.00565 0.00333 0.00899 -1.07161 D20 1.01375 0.00038 0.01206 0.00249 0.01456 1.02831 D21 3.10219 0.00029 0.01243 0.00075 0.01318 3.11537 D22 -2.96767 0.00005 0.00362 0.00924 0.01285 -2.95482 D23 1.22797 -0.00002 -0.00033 0.00959 0.00919 1.23717 D24 -0.87752 0.00003 -0.00098 0.01057 0.00967 -0.86786 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031867 0.001800 NO RMS Displacement 0.008227 0.001200 NO Predicted change in Energy=-1.711648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.067685 -0.340189 0.027669 2 6 0 0.015761 0.043243 1.429690 3 6 0 1.431231 -0.101833 1.948007 4 8 0 2.263137 0.804729 1.213416 5 1 0 3.185894 0.612139 1.405678 6 6 0 -1.387734 -0.128732 -0.550827 7 1 0 -1.364597 -0.372207 -1.614370 8 1 0 -2.109232 -0.797588 -0.073655 9 1 0 -1.763118 0.902037 -0.439214 10 1 0 0.627805 0.187722 -0.488892 11 1 0 1.458207 0.135097 3.018166 12 1 0 1.770300 -1.133263 1.802059 13 1 0 -0.637543 -0.612192 2.016006 14 1 0 -0.322626 1.079493 1.607611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.455901 0.000000 3 C 2.447704 1.514349 0.000000 4 O 2.854744 2.382716 1.433021 0.000000 5 H 3.659455 3.220864 1.970462 0.962048 0.000000 6 C 1.456675 2.433480 3.767155 4.160861 5.029402 7 H 2.092678 3.368129 4.536550 4.747843 5.549469 8 H 2.094611 2.735441 4.135948 4.831313 5.675748 9 H 2.153045 2.719328 4.112231 4.353319 5.289650 10 H 1.014510 2.019017 2.582211 2.439849 3.211441 11 H 3.390769 2.147637 1.096405 2.086490 2.410930 12 H 2.674998 2.145048 1.095498 2.084515 2.281984 13 H 2.086194 1.095521 2.131881 3.326524 4.060808 14 H 2.139324 1.104525 2.141825 2.630029 3.545266 6 7 8 9 10 6 C 0.000000 7 H 1.091302 0.000000 8 H 1.093444 1.763301 0.000000 9 H 1.102659 1.778626 1.772612 0.000000 10 H 2.041171 2.355820 2.938473 2.495842 0.000000 11 H 4.572384 5.448483 4.812055 4.787339 3.604413 12 H 4.064275 4.698805 4.322238 4.653041 2.880756 13 H 2.717563 3.710233 2.562600 3.096435 2.918130 14 H 2.693161 3.684331 3.089020 2.509183 2.468582 11 12 13 14 11 H 0.000000 12 H 1.784672 0.000000 13 H 2.440274 2.472852 0.000000 14 H 2.460267 3.051956 1.768546 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.8892458 2.5725198 2.3316077 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.3247450234 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.13D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.002899 0.001760 0.000926 Rot= 1.000000 -0.000208 0.000373 -0.000127 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.781593248 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000158649 -0.000272181 -0.000057254 2 6 0.000122634 0.000504811 -0.000028102 3 6 0.000083721 -0.000370739 -0.000259912 4 8 -0.000078258 0.000213914 0.000268057 5 1 -0.000011711 -0.000004178 -0.000005413 6 6 0.000046943 -0.000070699 0.000048008 7 1 -0.000007008 0.000010941 0.000004886 8 1 -0.000062221 -0.000004187 -0.000019483 9 1 -0.000015147 0.000021979 -0.000004975 10 1 0.000035642 -0.000045394 0.000057400 11 1 0.000042897 -0.000015661 0.000039888 12 1 -0.000024015 0.000042473 -0.000002108 13 1 0.000016280 0.000016067 -0.000042315 14 1 0.000008892 -0.000027146 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504811 RMS 0.000132705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327032 RMS 0.000077524 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 8 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.63D-05 DEPred=-1.71D-05 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 1.9224D+00 1.7702D-01 Trust test= 9.54D-01 RLast= 5.90D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00133 0.00374 0.00433 0.01794 0.02617 Eigenvalues --- 0.05328 0.05631 0.05815 0.07061 0.07598 Eigenvalues --- 0.09123 0.10943 0.11548 0.12756 0.13949 Eigenvalues --- 0.15502 0.16081 0.16328 0.16536 0.22592 Eigenvalues --- 0.25772 0.27862 0.31582 0.33279 0.33671 Eigenvalues --- 0.34103 0.34507 0.34597 0.34727 0.35418 Eigenvalues --- 0.37109 0.40441 0.43992 0.45905 0.55309 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.19031918D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95639 0.04361 Iteration 1 RMS(Cart)= 0.00131953 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75125 0.00008 0.00001 0.00019 0.00020 2.75145 R2 2.75272 0.00002 -0.00002 -0.00011 -0.00013 2.75259 R3 1.91715 -0.00003 -0.00002 -0.00006 -0.00008 1.91706 R4 2.86171 0.00004 0.00001 0.00009 0.00011 2.86181 R5 2.07023 -0.00004 -0.00001 -0.00010 -0.00011 2.07012 R6 2.08725 -0.00003 -0.00001 -0.00010 -0.00011 2.08714 R7 2.70802 -0.00005 0.00003 -0.00011 -0.00007 2.70794 R8 2.07191 0.00004 0.00001 0.00008 0.00009 2.07199 R9 2.07019 -0.00005 -0.00004 -0.00011 -0.00015 2.07004 R10 1.81801 -0.00001 -0.00001 -0.00002 -0.00003 1.81798 R11 2.06226 -0.00001 -0.00001 -0.00001 -0.00001 2.06225 R12 2.06631 0.00003 0.00001 0.00010 0.00012 2.06642 R13 2.08372 0.00002 0.00001 0.00008 0.00009 2.08381 A1 1.97811 0.00002 0.00009 0.00020 0.00028 1.97840 A2 1.89019 -0.00004 -0.00001 -0.00018 -0.00018 1.89001 A3 1.92143 0.00005 0.00013 0.00060 0.00073 1.92216 A4 1.93686 0.00009 0.00005 0.00026 0.00031 1.93718 A5 1.90037 -0.00018 -0.00020 0.00014 -0.00006 1.90031 A6 1.96562 0.00011 0.00025 -0.00043 -0.00018 1.96544 A7 1.89326 -0.00001 -0.00017 0.00028 0.00011 1.89338 A8 1.89769 -0.00003 0.00005 -0.00025 -0.00019 1.89750 A9 1.86753 0.00002 -0.00001 0.00001 -0.00000 1.86753 A10 1.88238 -0.00000 -0.00002 0.00000 -0.00002 1.88236 A11 1.91386 0.00003 -0.00004 0.00058 0.00054 1.91440 A12 1.91124 -0.00000 0.00006 -0.00042 -0.00036 1.91088 A13 1.92768 -0.00015 -0.00017 0.00024 0.00007 1.92775 A14 1.92586 0.00014 0.00013 -0.00026 -0.00013 1.92574 A15 1.90274 -0.00001 0.00004 -0.00014 -0.00010 1.90263 A16 1.90469 -0.00001 -0.00000 -0.00001 -0.00001 1.90468 A17 1.91286 -0.00001 -0.00005 -0.00002 -0.00007 1.91279 A18 1.91330 0.00008 0.00009 0.00053 0.00062 1.91392 A19 1.98669 -0.00000 0.00000 -0.00005 -0.00005 1.98664 A20 1.87844 -0.00003 -0.00002 -0.00015 -0.00017 1.87827 A21 1.89065 -0.00001 -0.00001 -0.00019 -0.00021 1.89044 A22 1.87865 -0.00003 -0.00001 -0.00013 -0.00014 1.87851 D1 -3.06867 -0.00007 0.00045 0.00153 0.00198 -3.06668 D2 1.13184 0.00000 0.00075 0.00094 0.00169 1.13353 D3 -0.93656 0.00003 0.00074 0.00110 0.00183 -0.93472 D4 -0.93133 -0.00003 0.00067 0.00230 0.00297 -0.92835 D5 -3.01401 0.00004 0.00097 0.00171 0.00268 -3.01133 D6 1.20078 0.00007 0.00096 0.00187 0.00283 1.20360 D7 3.07650 -0.00002 -0.00021 -0.00070 -0.00090 3.07560 D8 -1.14862 -0.00001 -0.00021 -0.00058 -0.00079 -1.14941 D9 0.95637 0.00001 -0.00016 -0.00040 -0.00055 0.95582 D10 0.95660 -0.00001 -0.00036 -0.00104 -0.00140 0.95520 D11 3.01466 -0.00000 -0.00036 -0.00092 -0.00128 3.01338 D12 -1.16353 0.00002 -0.00031 -0.00074 -0.00105 -1.16458 D13 1.09956 0.00033 -0.00000 0.00000 -0.00000 1.09956 D14 -3.08371 0.00016 -0.00024 0.00063 0.00039 -3.08332 D15 -0.99664 0.00016 -0.00018 0.00055 0.00037 -0.99627 D16 -3.09668 0.00016 -0.00032 0.00051 0.00019 -3.09650 D17 -0.99677 -0.00001 -0.00056 0.00114 0.00058 -0.99619 D18 1.09030 -0.00001 -0.00050 0.00106 0.00056 1.09086 D19 -1.07161 0.00015 -0.00039 0.00054 0.00015 -1.07146 D20 1.02831 -0.00001 -0.00063 0.00117 0.00054 1.02884 D21 3.11537 -0.00001 -0.00057 0.00109 0.00052 3.11589 D22 -2.95482 -0.00004 -0.00056 0.00416 0.00360 -2.95122 D23 1.23717 0.00001 -0.00040 0.00331 0.00291 1.24008 D24 -0.86786 0.00004 -0.00042 0.00350 0.00308 -0.86478 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004590 0.001800 NO RMS Displacement 0.001320 0.001200 NO Predicted change in Energy=-2.578204D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.068105 -0.341070 0.028117 2 6 0 0.015571 0.042576 1.430176 3 6 0 1.431248 -0.101255 1.948437 4 8 0 2.262309 0.805870 1.213657 5 1 0 3.185306 0.611978 1.403371 6 6 0 -1.387618 -0.128348 -0.550967 7 1 0 -1.363998 -0.371280 -1.614616 8 1 0 -2.110420 -0.796637 -0.074836 9 1 0 -1.762133 0.902780 -0.439280 10 1 0 0.628742 0.185293 -0.488109 11 1 0 1.458614 0.135380 3.018699 12 1 0 1.770928 -1.132347 1.802126 13 1 0 -0.637244 -0.613091 2.016663 14 1 0 -0.323402 1.078606 1.607904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456007 0.000000 3 C 2.448101 1.514405 0.000000 4 O 2.855136 2.382714 1.432982 0.000000 5 H 3.658457 3.220583 1.970410 0.962034 0.000000 6 C 1.456607 2.433739 3.767461 4.160363 5.027838 7 H 2.092564 3.368271 4.536701 4.747095 5.547180 8 H 2.095039 2.736636 4.137705 4.832080 5.675738 9 H 2.152987 2.719384 4.111807 4.351749 5.287445 10 H 1.014467 2.018951 2.581255 2.439193 3.208703 11 H 3.391380 2.148113 1.096452 2.086542 2.412031 12 H 2.674933 2.144777 1.095418 2.084332 2.280821 13 H 2.086200 1.095461 2.131969 3.326511 4.060642 14 H 2.139248 1.104467 2.141688 2.629774 3.545505 6 7 8 9 10 6 C 0.000000 7 H 1.091294 0.000000 8 H 1.093505 1.763235 0.000000 9 H 1.102707 1.778527 1.772608 0.000000 10 H 2.041575 2.355802 2.939045 2.496688 0.000000 11 H 4.573085 5.448987 4.814210 4.787456 3.604009 12 H 4.064661 4.699054 4.324413 4.652758 2.878531 13 H 2.718595 3.711177 2.564820 3.097563 2.917879 14 H 2.692586 3.683701 3.088945 2.508351 2.469384 11 12 13 14 11 H 0.000000 12 H 1.784580 0.000000 13 H 2.440678 2.472841 0.000000 14 H 2.460812 3.051598 1.768451 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.8831454 2.5725972 2.3316417 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.3215118707 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.14D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000313 0.000085 0.000340 Rot= 1.000000 -0.000039 0.000013 -0.000131 Ang= -0.02 deg. 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) = -249.781593441 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000076899 -0.000356278 0.000095414 2 6 0.000081596 0.000537212 -0.000042150 3 6 0.000052775 -0.000427647 -0.000319755 4 8 -0.000064974 0.000235096 0.000251148 5 1 0.000001086 0.000004135 0.000004458 6 6 0.000025968 0.000003036 0.000009910 7 1 -0.000003191 0.000001860 -0.000001729 8 1 0.000007053 0.000000873 0.000002670 9 1 -0.000006333 0.000003699 -0.000000416 10 1 -0.000014088 0.000006195 -0.000002767 11 1 -0.000000282 -0.000003583 -0.000004356 12 1 0.000007891 -0.000010918 0.000010715 13 1 -0.000001402 -0.000001290 -0.000006382 14 1 -0.000009201 0.000007610 0.000003240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537212 RMS 0.000142359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336161 RMS 0.000073146 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 8 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.93D-07 DEPred=-2.58D-07 R= 7.48D-01 Trust test= 7.48D-01 RLast= 8.66D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00151 0.00373 0.00461 0.01886 0.02676 Eigenvalues --- 0.05307 0.05646 0.05790 0.07062 0.07596 Eigenvalues --- 0.08987 0.10936 0.11467 0.12813 0.14096 Eigenvalues --- 0.15406 0.16055 0.16462 0.16574 0.22633 Eigenvalues --- 0.25930 0.27846 0.31566 0.32786 0.33675 Eigenvalues --- 0.33834 0.34516 0.34649 0.34832 0.35352 Eigenvalues --- 0.37175 0.40319 0.44122 0.45703 0.55309 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.63261976D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.52296 0.44580 0.03125 Iteration 1 RMS(Cart)= 0.00053311 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75145 -0.00000 -0.00009 0.00010 0.00001 2.75146 R2 2.75259 -0.00003 0.00005 -0.00008 -0.00003 2.75255 R3 1.91706 -0.00000 0.00002 -0.00003 -0.00000 1.91706 R4 2.86181 -0.00000 -0.00004 0.00001 -0.00003 2.86178 R5 2.07012 -0.00000 0.00004 -0.00006 -0.00001 2.07011 R6 2.08714 0.00001 0.00005 -0.00003 0.00002 2.08716 R7 2.70794 -0.00002 0.00006 -0.00011 -0.00005 2.70789 R8 2.07199 -0.00000 -0.00004 0.00003 -0.00000 2.07199 R9 2.07004 0.00001 0.00004 -0.00002 0.00003 2.07007 R10 1.81798 0.00000 0.00001 -0.00000 0.00000 1.81799 R11 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R12 2.06642 -0.00000 -0.00005 0.00004 -0.00001 2.06642 R13 2.08381 0.00000 -0.00004 0.00005 0.00001 2.08383 A1 1.97840 -0.00001 -0.00007 0.00001 -0.00007 1.97833 A2 1.89001 0.00001 0.00008 -0.00009 -0.00000 1.89000 A3 1.92216 -0.00000 -0.00025 0.00016 -0.00010 1.92207 A4 1.93718 -0.00001 -0.00011 0.00011 -0.00001 1.93717 A5 1.90031 -0.00013 -0.00011 -0.00000 -0.00012 1.90020 A6 1.96544 0.00013 0.00027 -0.00021 0.00005 1.96550 A7 1.89338 -0.00001 -0.00018 0.00017 -0.00001 1.89337 A8 1.89750 0.00002 0.00013 -0.00005 0.00008 1.89758 A9 1.86753 -0.00000 -0.00001 0.00000 -0.00000 1.86752 A10 1.88236 0.00002 -0.00001 0.00004 0.00003 1.88239 A11 1.91440 -0.00004 -0.00028 0.00022 -0.00006 1.91434 A12 1.91088 0.00004 0.00022 -0.00014 0.00007 1.91095 A13 1.92775 -0.00014 -0.00016 0.00016 0.00000 1.92775 A14 1.92574 0.00013 0.00016 -0.00013 0.00002 1.92576 A15 1.90263 -0.00000 0.00008 -0.00015 -0.00007 1.90257 A16 1.90468 0.00000 0.00000 -0.00001 -0.00000 1.90468 A17 1.91279 0.00000 -0.00000 0.00001 0.00001 1.91280 A18 1.91392 -0.00001 -0.00023 0.00019 -0.00005 1.91387 A19 1.98664 0.00001 0.00003 0.00003 0.00005 1.98669 A20 1.87827 0.00000 0.00007 -0.00007 0.00000 1.87827 A21 1.89044 -0.00000 0.00009 -0.00010 -0.00001 1.89043 A22 1.87851 0.00000 0.00006 -0.00006 -0.00000 1.87850 D1 -3.06668 -0.00007 -0.00062 0.00010 -0.00053 -3.06721 D2 1.13353 0.00003 -0.00027 -0.00017 -0.00044 1.13309 D3 -0.93472 0.00004 -0.00035 -0.00004 -0.00039 -0.93511 D4 -0.92835 -0.00008 -0.00094 0.00024 -0.00070 -0.92905 D5 -3.01133 0.00002 -0.00058 -0.00003 -0.00061 -3.01194 D6 1.20360 0.00003 -0.00066 0.00010 -0.00056 1.20305 D7 3.07560 0.00000 0.00028 -0.00034 -0.00005 3.07555 D8 -1.14941 -0.00000 0.00023 -0.00030 -0.00007 -1.14948 D9 0.95582 -0.00000 0.00015 -0.00023 -0.00007 0.95574 D10 0.95520 0.00000 0.00041 -0.00034 0.00007 0.95527 D11 3.01338 0.00000 0.00035 -0.00030 0.00005 3.01343 D12 -1.16458 -0.00000 0.00028 -0.00023 0.00005 -1.16453 D13 1.09956 0.00034 0.00000 0.00000 -0.00000 1.09956 D14 -3.08332 0.00016 -0.00036 0.00035 -0.00001 -3.08333 D15 -0.99627 0.00015 -0.00031 0.00022 -0.00009 -0.99636 D16 -3.09650 0.00016 -0.00032 0.00016 -0.00016 -3.09665 D17 -0.99619 -0.00002 -0.00068 0.00051 -0.00017 -0.99636 D18 1.09086 -0.00002 -0.00063 0.00038 -0.00025 1.09061 D19 -1.07146 0.00017 -0.00035 0.00023 -0.00012 -1.07159 D20 1.02884 -0.00001 -0.00071 0.00057 -0.00014 1.02871 D21 3.11589 -0.00002 -0.00066 0.00045 -0.00021 3.11568 D22 -2.95122 -0.00009 -0.00212 -0.00028 -0.00240 -2.95362 D23 1.24008 0.00003 -0.00168 -0.00067 -0.00235 1.23773 D24 -0.86478 0.00004 -0.00177 -0.00051 -0.00228 -0.86705 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002710 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-2.748638D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.068106 -0.340943 0.027929 2 6 0 0.015696 0.042792 1.429962 3 6 0 1.431318 -0.101448 1.948216 4 8 0 2.262680 0.805322 1.213393 5 1 0 3.185559 0.612530 1.404805 6 6 0 -1.387756 -0.128471 -0.550888 7 1 0 -1.364306 -0.371381 -1.614546 8 1 0 -2.110292 -0.796936 -0.074610 9 1 0 -1.762508 0.902570 -0.439120 10 1 0 0.628457 0.185648 -0.488443 11 1 0 1.458708 0.135289 3.018454 12 1 0 1.770709 -1.132678 1.802100 13 1 0 -0.637285 -0.612739 2.016404 14 1 0 -0.323074 1.078900 1.607688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456012 0.000000 3 C 2.448087 1.514391 0.000000 4 O 2.855137 2.382707 1.432955 0.000000 5 H 3.659404 3.220756 1.970387 0.962036 0.000000 6 C 1.456589 2.433674 3.767416 4.160569 5.028820 7 H 2.092555 3.368230 4.536701 4.747304 5.548499 8 H 2.094987 2.736550 4.137455 4.832088 5.676382 9 H 2.153012 2.719318 4.111927 4.352286 5.288436 10 H 1.014464 2.018951 2.581534 2.439452 3.210201 11 H 3.391341 2.148057 1.096451 2.086519 2.411149 12 H 2.675026 2.144828 1.095432 2.084336 2.281534 13 H 2.086113 1.095454 2.131944 3.326488 4.060724 14 H 2.139299 1.104478 2.141745 2.629912 3.545302 6 7 8 9 10 6 C 0.000000 7 H 1.091295 0.000000 8 H 1.093501 1.763234 0.000000 9 H 1.102713 1.778523 1.772609 0.000000 10 H 2.041491 2.355737 2.938959 2.496623 0.000000 11 H 4.572978 5.448928 4.813923 4.787459 3.604189 12 H 4.064589 4.699081 4.323996 4.652841 2.879116 13 H 2.718218 3.710878 2.564375 3.097077 2.917839 14 H 2.692720 3.683785 3.089181 2.508483 2.469226 11 12 13 14 11 H 0.000000 12 H 1.784546 0.000000 13 H 2.440663 2.472791 0.000000 14 H 2.460774 3.051688 1.768452 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.8859659 2.5724273 2.3315329 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.3213878821 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.13D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000048 -0.000155 -0.000170 Rot= 1.000000 0.000035 -0.000021 0.000066 Ang= 0.01 deg. 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) = -249.781593466 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000074119 -0.000332529 0.000092327 2 6 0.000079951 0.000521848 -0.000047846 3 6 0.000059005 -0.000428614 -0.000294419 4 8 -0.000065603 0.000246060 0.000248743 5 1 0.000000994 -0.000001016 -0.000002625 6 6 0.000008941 -0.000000147 0.000003057 7 1 -0.000003218 0.000001449 -0.000001590 8 1 0.000001264 0.000000754 0.000001472 9 1 -0.000002297 0.000001407 0.000000764 10 1 -0.000001479 -0.000001261 -0.000004144 11 1 -0.000002072 -0.000001265 0.000000335 12 1 0.000002058 -0.000005919 0.000002911 13 1 -0.000001269 -0.000001473 0.000001866 14 1 -0.000002155 0.000000704 -0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521848 RMS 0.000138565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329730 RMS 0.000071452 Search for a local minimum. Step number 5 out of a maximum of 69 on scan point 8 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.53D-08 DEPred=-2.75D-08 R= 9.19D-01 Trust test= 9.19D-01 RLast= 4.30D-03 DXMaxT set to 1.14D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00196 0.00372 0.00466 0.01798 0.02699 Eigenvalues --- 0.05333 0.05515 0.05737 0.07068 0.07597 Eigenvalues --- 0.08881 0.10972 0.11556 0.12746 0.13964 Eigenvalues --- 0.15374 0.16054 0.16334 0.16550 0.22632 Eigenvalues --- 0.25652 0.27668 0.31043 0.31961 0.33673 Eigenvalues --- 0.33912 0.34498 0.34628 0.34736 0.35126 Eigenvalues --- 0.37103 0.40268 0.44115 0.45734 0.55310 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.06046272D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.74770 0.19326 0.05660 0.00244 Iteration 1 RMS(Cart)= 0.00007630 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75146 0.00001 -0.00001 0.00002 0.00001 2.75147 R2 2.75255 -0.00001 0.00001 -0.00003 -0.00002 2.75254 R3 1.91706 0.00000 0.00000 -0.00000 0.00000 1.91706 R4 2.86178 -0.00000 0.00000 -0.00001 -0.00001 2.86178 R5 2.07011 0.00000 0.00001 -0.00000 0.00001 2.07011 R6 2.08716 0.00000 0.00000 0.00000 0.00000 2.08717 R7 2.70789 -0.00001 0.00002 -0.00005 -0.00003 2.70786 R8 2.07199 0.00000 -0.00000 0.00001 0.00000 2.07199 R9 2.07007 0.00001 -0.00000 0.00001 0.00001 2.07008 R10 1.81799 0.00000 0.00000 -0.00000 -0.00000 1.81798 R11 2.06225 0.00000 -0.00000 0.00000 0.00000 2.06225 R12 2.06642 -0.00000 -0.00000 0.00000 -0.00000 2.06642 R13 2.08383 0.00000 -0.00001 0.00001 0.00000 2.08383 A1 1.97833 -0.00000 0.00000 -0.00002 -0.00001 1.97832 A2 1.89000 0.00000 0.00001 0.00002 0.00003 1.89004 A3 1.92207 -0.00000 -0.00001 0.00000 -0.00001 1.92206 A4 1.93717 -0.00000 -0.00001 0.00002 0.00000 1.93717 A5 1.90020 -0.00013 0.00002 -0.00002 -0.00000 1.90019 A6 1.96550 0.00012 0.00001 -0.00002 -0.00001 1.96549 A7 1.89337 -0.00001 -0.00001 0.00001 -0.00001 1.89336 A8 1.89758 0.00001 -0.00001 0.00003 0.00002 1.89760 A9 1.86752 0.00000 0.00000 -0.00001 -0.00001 1.86751 A10 1.88239 0.00001 -0.00001 0.00004 0.00003 1.88242 A11 1.91434 -0.00003 -0.00002 -0.00002 -0.00004 1.91430 A12 1.91095 0.00003 0.00001 0.00001 0.00001 1.91097 A13 1.92775 -0.00013 -0.00001 0.00001 -0.00001 1.92774 A14 1.92576 0.00013 0.00001 0.00002 0.00003 1.92579 A15 1.90257 -0.00000 0.00003 -0.00005 -0.00003 1.90254 A16 1.90468 0.00000 0.00000 0.00001 0.00001 1.90469 A17 1.91280 0.00000 -0.00000 0.00002 0.00002 1.91282 A18 1.91387 -0.00000 -0.00002 -0.00000 -0.00002 1.91385 A19 1.98669 0.00000 -0.00001 0.00002 0.00001 1.98670 A20 1.87827 -0.00000 0.00001 -0.00001 -0.00000 1.87827 A21 1.89043 -0.00000 0.00002 -0.00002 -0.00001 1.89042 A22 1.87850 -0.00000 0.00001 -0.00002 -0.00001 1.87850 D1 -3.06721 -0.00007 0.00004 -0.00005 -0.00001 -3.06722 D2 1.13309 0.00003 0.00005 -0.00006 -0.00001 1.13308 D3 -0.93511 0.00004 0.00003 -0.00002 0.00001 -0.93510 D4 -0.92905 -0.00007 0.00004 -0.00004 -0.00000 -0.92906 D5 -3.01194 0.00003 0.00005 -0.00005 0.00000 -3.01194 D6 1.20305 0.00004 0.00003 -0.00001 0.00002 1.20306 D7 3.07555 0.00000 0.00005 -0.00007 -0.00001 3.07554 D8 -1.14948 0.00000 0.00005 -0.00006 -0.00001 -1.14949 D9 0.95574 -0.00000 0.00004 -0.00007 -0.00003 0.95571 D10 0.95527 -0.00000 0.00004 -0.00009 -0.00004 0.95523 D11 3.01343 -0.00000 0.00004 -0.00009 -0.00004 3.01339 D12 -1.16453 -0.00000 0.00003 -0.00009 -0.00006 -1.16459 D13 1.09956 0.00033 0.00000 0.00000 -0.00000 1.09956 D14 -3.08333 0.00015 -0.00003 0.00002 -0.00001 -3.08335 D15 -0.99636 0.00015 -0.00001 -0.00006 -0.00007 -0.99643 D16 -3.09665 0.00016 0.00001 -0.00001 -0.00000 -3.09665 D17 -0.99636 -0.00001 -0.00002 0.00001 -0.00002 -0.99638 D18 1.09061 -0.00002 0.00000 -0.00007 -0.00007 1.09055 D19 -1.07159 0.00017 0.00000 -0.00000 -0.00000 -1.07159 D20 1.02871 -0.00001 -0.00003 0.00002 -0.00002 1.02869 D21 3.11568 -0.00001 -0.00001 -0.00006 -0.00007 3.11561 D22 -2.95362 -0.00008 0.00036 0.00001 0.00037 -2.95324 D23 1.23773 0.00004 0.00040 0.00001 0.00041 1.23814 D24 -0.86705 0.00004 0.00037 0.00006 0.00043 -0.86663 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000321 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-1.161648D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.456 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4566 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0145 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5144 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0955 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1045 -DE/DX = 0.0 ! ! R7 R(3,4) 1.433 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0965 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0954 -DE/DX = 0.0 ! ! R10 R(4,5) 0.962 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0935 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1027 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.35 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.2893 -DE/DX = 0.0 ! ! A3 A(6,1,10) 110.1263 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.9916 -DE/DX = 0.0 ! ! A5 A(1,2,13) 108.8732 -DE/DX = -0.0001 ! ! A6 A(1,2,14) 112.6147 -DE/DX = 0.0001 ! ! A7 A(3,2,13) 108.4819 -DE/DX = 0.0 ! ! A8 A(3,2,14) 108.7235 -DE/DX = 0.0 ! ! A9 A(13,2,14) 107.0012 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.8528 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.6835 -DE/DX = 0.0 ! ! A12 A(2,3,12) 109.4895 -DE/DX = 0.0 ! ! A13 A(4,3,11) 110.452 -DE/DX = -0.0001 ! ! A14 A(4,3,12) 110.338 -DE/DX = 0.0001 ! ! A15 A(11,3,12) 109.0089 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.1302 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5955 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.6568 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.8289 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.6169 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3134 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.6303 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.7382 -DE/DX = -0.0001 ! ! D2 D(6,1,2,13) 64.9213 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -53.5779 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -53.2309 -DE/DX = -0.0001 ! ! D5 D(10,1,2,13) -172.5714 -DE/DX = 0.0 ! ! D6 D(10,1,2,14) 68.9294 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 176.2158 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.8603 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.76 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 54.733 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 172.6569 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -66.7228 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 63.0002 -DE/DX = 0.0003 ! ! D14 D(1,2,3,11) -176.662 -DE/DX = 0.0002 ! ! D15 D(1,2,3,12) -57.0872 -DE/DX = 0.0002 ! ! D16 D(13,2,3,4) -177.4251 -DE/DX = 0.0002 ! ! D17 D(13,2,3,11) -57.0873 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) 62.4875 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) -61.3973 -DE/DX = 0.0002 ! ! D20 D(14,2,3,11) 58.9405 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) 178.5153 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -169.2297 -DE/DX = -0.0001 ! ! D23 D(11,3,4,5) 70.9168 -DE/DX = 0.0 ! ! D24 D(12,3,4,5) -49.6786 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01963254 RMS(Int)= 0.01634375 Iteration 2 RMS(Cart)= 0.00043941 RMS(Int)= 0.01634195 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.01634195 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.01634195 Iteration 1 RMS(Cart)= 0.01262951 RMS(Int)= 0.01043826 Iteration 2 RMS(Cart)= 0.00810581 RMS(Int)= 0.01158046 Iteration 3 RMS(Cart)= 0.00519369 RMS(Int)= 0.01328483 Iteration 4 RMS(Cart)= 0.00332457 RMS(Int)= 0.01463907 Iteration 5 RMS(Cart)= 0.00212688 RMS(Int)= 0.01558365 Iteration 6 RMS(Cart)= 0.00136018 RMS(Int)= 0.01621367 Iteration 7 RMS(Cart)= 0.00086968 RMS(Int)= 0.01662579 Iteration 8 RMS(Cart)= 0.00055598 RMS(Int)= 0.01689274 Iteration 9 RMS(Cart)= 0.00035540 RMS(Int)= 0.01706474 Iteration 10 RMS(Cart)= 0.00022718 RMS(Int)= 0.01717522 Iteration 11 RMS(Cart)= 0.00014521 RMS(Int)= 0.01724605 Iteration 12 RMS(Cart)= 0.00009281 RMS(Int)= 0.01729141 Iteration 13 RMS(Cart)= 0.00005932 RMS(Int)= 0.01732043 Iteration 14 RMS(Cart)= 0.00003792 RMS(Int)= 0.01733900 Iteration 15 RMS(Cart)= 0.00002423 RMS(Int)= 0.01735087 Iteration 16 RMS(Cart)= 0.00001549 RMS(Int)= 0.01735846 Iteration 17 RMS(Cart)= 0.00000990 RMS(Int)= 0.01736331 Iteration 18 RMS(Cart)= 0.00000633 RMS(Int)= 0.01736641 Iteration 19 RMS(Cart)= 0.00000404 RMS(Int)= 0.01736840 Iteration 20 RMS(Cart)= 0.00000258 RMS(Int)= 0.01736966 Iteration 21 RMS(Cart)= 0.00000165 RMS(Int)= 0.01737047 Iteration 22 RMS(Cart)= 0.00000106 RMS(Int)= 0.01737099 Iteration 23 RMS(Cart)= 0.00000067 RMS(Int)= 0.01737132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.082181 -0.358044 0.020497 2 6 0 0.032211 0.074527 1.406173 3 6 0 1.443420 -0.123353 1.918972 4 8 0 2.279544 0.858997 1.293834 5 1 0 3.199615 0.665869 1.498045 6 6 0 -1.406105 -0.137877 -0.545538 7 1 0 -1.404890 -0.419763 -1.599890 8 1 0 -2.135071 -0.772659 -0.034049 9 1 0 -1.756915 0.904587 -0.465916 10 1 0 0.617162 0.134053 -0.525475 11 1 0 1.462045 0.083596 2.995598 12 1 0 1.767505 -1.155766 1.748223 13 1 0 -0.632726 -0.587042 1.972094 14 1 0 -0.283813 1.111331 1.618776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456126 0.000000 3 C 2.446783 1.514473 0.000000 4 O 2.946239 2.382965 1.433496 0.000000 5 H 3.741888 3.223441 1.970855 0.962045 0.000000 6 C 1.456587 2.433731 3.767468 4.238049 5.102440 7 H 2.092611 3.368382 4.536862 4.856328 5.654844 8 H 2.095051 2.736617 4.128133 4.890235 5.733720 9 H 2.153037 2.719318 4.121467 4.403613 5.336789 10 H 1.014556 2.019153 2.593122 2.568842 3.323631 11 H 3.380963 2.137938 1.096494 2.040968 2.366612 12 H 2.653815 2.154499 1.095474 2.127891 2.330639 13 H 2.040655 1.095482 2.127959 3.321503 4.059722 14 H 2.180416 1.104551 2.144270 2.596162 3.513870 6 7 8 9 10 6 C 0.000000 7 H 1.091384 0.000000 8 H 1.093599 1.763393 0.000000 9 H 1.102786 1.778685 1.772756 0.000000 10 H 2.041558 2.355796 2.939117 2.496700 0.000000 11 H 4.562344 5.439779 4.780291 4.797688 3.621371 12 H 4.045892 4.670723 4.307361 4.644244 2.855981 13 H 2.671766 3.658318 2.513186 3.071262 2.884450 14 H 2.739401 3.736425 3.115832 2.560999 2.522824 11 12 13 14 11 H 0.000000 12 H 1.784732 0.000000 13 H 2.425981 2.476827 0.000000 14 H 2.449469 3.060129 1.769476 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.3473419 2.4929462 2.2993254 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.7618956937 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.99D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.009205 0.019376 0.009057 Rot= 0.999975 -0.004969 0.001342 -0.004899 Ang= -0.81 deg. 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) = -249.779970827 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002178145 0.006659600 -0.001976470 2 6 -0.001469303 -0.012200027 0.002727340 3 6 -0.003112939 0.010137836 0.010497717 4 8 0.001893389 -0.004921769 -0.006806829 5 1 0.000334413 -0.000029782 -0.000121974 6 6 -0.000367871 0.000771863 -0.000710715 7 1 -0.000047325 -0.000024743 0.000044291 8 1 0.000159411 -0.000068040 0.000174819 9 1 -0.000006468 -0.000395296 -0.000169777 10 1 -0.000362214 0.000419960 -0.001516833 11 1 -0.002371661 -0.004762193 0.001753689 12 1 0.002596365 0.002391533 -0.003718493 13 1 0.000181858 0.002166377 0.004687191 14 1 0.000394199 -0.000145319 -0.004863957 ------------------------------------------------------------------- Cartesian Forces: Max 0.012200027 RMS 0.003844193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007736548 RMS 0.002119308 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 9 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00196 0.00372 0.00466 0.01796 0.02698 Eigenvalues --- 0.05196 0.05515 0.05902 0.07070 0.07598 Eigenvalues --- 0.08842 0.11049 0.11547 0.12753 0.13943 Eigenvalues --- 0.15376 0.16070 0.16331 0.16550 0.22550 Eigenvalues --- 0.25688 0.27592 0.31030 0.31961 0.33672 Eigenvalues --- 0.33906 0.34501 0.34632 0.34738 0.35124 Eigenvalues --- 0.37093 0.40194 0.44114 0.45697 0.55313 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.46492456D-03 EMin= 1.95748785D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03216539 RMS(Int)= 0.00112058 Iteration 2 RMS(Cart)= 0.00116261 RMS(Int)= 0.00029306 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00029306 Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75168 0.00165 0.00000 0.00339 0.00339 2.75507 R2 2.75255 0.00054 0.00000 0.00169 0.00169 2.75424 R3 1.91723 0.00077 0.00000 0.00088 0.00088 1.91811 R4 2.86194 -0.00044 0.00000 -0.00239 -0.00239 2.85955 R5 2.07016 0.00100 0.00000 -0.00014 -0.00014 2.07002 R6 2.08730 -0.00119 0.00000 -0.00219 -0.00219 2.08511 R7 2.70892 0.00093 0.00000 0.00173 0.00173 2.71064 R8 2.07207 0.00078 0.00000 0.00071 0.00071 2.07278 R9 2.07015 -0.00091 0.00000 -0.00168 -0.00168 2.06847 R10 1.81800 0.00030 0.00000 0.00043 0.00043 1.81843 R11 2.06242 -0.00004 0.00000 -0.00034 -0.00034 2.06208 R12 2.06660 0.00001 0.00000 0.00012 0.00012 2.06672 R13 2.08396 -0.00038 0.00000 -0.00058 -0.00058 2.08339 A1 1.97828 0.00025 0.00000 -0.00017 -0.00017 1.97811 A2 1.89005 0.00093 0.00000 -0.00096 -0.00097 1.88909 A3 1.92207 -0.00099 0.00000 -0.00526 -0.00526 1.91680 A4 1.93543 0.00113 0.00000 0.00525 0.00469 1.94012 A5 1.83850 0.00493 0.00000 0.04697 0.04695 1.88545 A6 2.02588 -0.00539 0.00000 -0.04771 -0.04767 1.97821 A7 1.88785 -0.00216 0.00000 0.00309 0.00250 1.89035 A8 1.90083 0.00164 0.00000 -0.00324 -0.00376 1.89707 A9 1.86896 -0.00004 0.00000 -0.00002 0.00051 1.86948 A10 1.88211 -0.00001 0.00000 -0.00085 -0.00164 1.88047 A11 1.90036 -0.00073 0.00000 0.01450 0.01398 1.91434 A12 1.92413 0.00070 0.00000 -0.01264 -0.01332 1.91082 A13 1.86392 0.00557 0.00000 0.05415 0.05392 1.91784 A14 1.98811 -0.00515 0.00000 -0.05130 -0.05166 1.93645 A15 1.90275 -0.00013 0.00000 0.00051 0.00104 1.90379 A16 1.90465 0.00025 0.00000 -0.00021 -0.00021 1.90445 A17 1.91279 0.00005 0.00000 -0.00121 -0.00121 1.91158 A18 1.91386 -0.00043 0.00000 0.00051 0.00051 1.91437 A19 1.98665 0.00034 0.00000 0.00066 0.00066 1.98731 A20 1.87828 0.00009 0.00000 -0.00008 -0.00008 1.87820 A21 1.89047 -0.00012 0.00000 -0.00032 -0.00032 1.89015 A22 1.87852 0.00005 0.00000 0.00043 0.00042 1.87894 D1 -3.09829 0.00067 0.00000 0.01107 0.01109 -3.08720 D2 1.14652 -0.00013 0.00000 -0.02179 -0.02224 1.12427 D3 -0.91737 -0.00045 0.00000 -0.02739 -0.02695 -0.94433 D4 -0.96013 0.00025 0.00000 0.00355 0.00357 -0.95656 D5 -2.99851 -0.00055 0.00000 -0.02932 -0.02977 -3.02827 D6 1.22079 -0.00088 0.00000 -0.03491 -0.03448 1.18631 D7 3.07554 0.00046 0.00000 0.00153 0.00154 3.07707 D8 -1.14949 0.00035 0.00000 0.00102 0.00103 -1.14846 D9 0.95571 0.00033 0.00000 0.00239 0.00239 0.95810 D10 0.95523 -0.00020 0.00000 0.00673 0.00673 0.96196 D11 3.01339 -0.00031 0.00000 0.00622 0.00622 3.01960 D12 -1.16460 -0.00033 0.00000 0.00759 0.00758 -1.15701 D13 1.25663 -0.00774 0.00000 0.00000 -0.00000 1.25663 D14 -3.01031 -0.00156 0.00000 0.07086 0.07093 -2.93938 D15 -0.92369 -0.00175 0.00000 0.07284 0.07270 -0.85099 D16 -3.01875 -0.00246 0.00000 0.06094 0.06096 -2.95779 D17 -1.00251 0.00372 0.00000 0.13180 0.13189 -0.87062 D18 1.08411 0.00353 0.00000 0.13377 0.13367 1.21778 D19 -0.99323 -0.00280 0.00000 0.06086 0.06091 -0.93231 D20 1.02302 0.00338 0.00000 0.13172 0.13184 1.15486 D21 3.10964 0.00319 0.00000 0.13370 0.13361 -3.03993 D22 -2.98876 0.00160 0.00000 0.02602 0.02591 -2.96285 D23 1.25436 -0.00041 0.00000 -0.01826 -0.01897 1.23538 D24 -0.84719 -0.00095 0.00000 -0.02502 -0.02420 -0.87139 Item Value Threshold Converged? Maximum Force 0.003426 0.000450 NO RMS Force 0.001307 0.000300 NO Maximum Displacement 0.125034 0.001800 NO RMS Displacement 0.032209 0.001200 NO Predicted change in Energy=-1.360291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.082272 -0.366721 0.025982 2 6 0 0.029912 0.068287 1.412961 3 6 0 1.439270 -0.117789 1.931509 4 8 0 2.269215 0.871044 1.306264 5 1 0 3.191839 0.672867 1.494554 6 6 0 -1.404334 -0.141396 -0.544658 7 1 0 -1.400454 -0.426835 -1.597863 8 1 0 -2.138277 -0.771070 -0.033838 9 1 0 -1.750177 0.902793 -0.470313 10 1 0 0.616832 0.127320 -0.519404 11 1 0 1.453345 0.017431 3.019921 12 1 0 1.785983 -1.128001 1.691960 13 1 0 -0.643461 -0.549072 2.017403 14 1 0 -0.267623 1.119599 1.566866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457918 0.000000 3 C 2.451141 1.513211 0.000000 4 O 2.949691 2.381235 1.434410 0.000000 5 H 3.735940 3.220242 1.971691 0.962270 0.000000 6 C 1.457480 2.435837 3.770682 4.236261 5.093743 7 H 2.092389 3.369889 4.540486 4.856431 5.644604 8 H 2.096243 2.738392 4.133789 4.890645 5.729841 9 H 2.154038 2.722469 4.121033 4.394627 5.323260 10 H 1.015022 2.020394 2.596816 2.572267 3.314258 11 H 3.386645 2.147340 1.096870 2.081086 2.403894 12 H 2.616373 2.143066 1.094588 2.092476 2.293148 13 H 2.077003 1.095406 2.128651 3.317549 4.059068 14 H 2.148912 1.103391 2.139527 2.562272 3.488936 6 7 8 9 10 6 C 0.000000 7 H 1.091207 0.000000 8 H 1.093664 1.763251 0.000000 9 H 1.102481 1.778085 1.772836 0.000000 10 H 2.039107 2.353637 2.938283 2.491285 0.000000 11 H 4.571409 5.446602 4.779846 4.819560 3.638495 12 H 4.019201 4.633352 4.301814 4.615623 2.798727 13 H 2.703569 3.695690 2.547812 3.085687 2.912256 14 H 2.709382 3.700037 3.104228 2.528848 2.473742 11 12 13 14 11 H 0.000000 12 H 1.784978 0.000000 13 H 2.392188 2.518585 0.000000 14 H 2.507563 3.047073 1.768813 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.3081160 2.4937341 2.2995888 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.7429030431 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.00D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.001123 -0.001223 0.008344 Rot= 0.999998 -0.000403 0.000872 -0.001754 Ang= -0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.781286033 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000724427 0.002046716 -0.000290225 2 6 -0.000989988 -0.003722161 0.000760572 3 6 -0.000139771 0.003150325 0.001684060 4 8 0.000429731 -0.001561773 -0.001288830 5 1 0.000040614 -0.000018380 -0.000051325 6 6 0.000015599 0.000221172 -0.000144613 7 1 -0.000060431 -0.000029693 -0.000072467 8 1 0.000257924 0.000030959 0.000082461 9 1 -0.000028158 -0.000061009 0.000016935 10 1 -0.000191208 0.000058001 -0.000333408 11 1 -0.000162643 -0.000327147 -0.000135854 12 1 0.000364669 -0.000115978 -0.000132301 13 1 -0.000269183 0.000264373 0.000363396 14 1 0.000008419 0.000064596 -0.000458399 ------------------------------------------------------------------- Cartesian Forces: Max 0.003722161 RMS 0.000956126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002062425 RMS 0.000477981 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 9 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.32D-03 DEPred=-1.36D-03 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 1.9224D+00 9.6736D-01 Trust test= 9.67D-01 RLast= 3.22D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00372 0.00466 0.01888 0.02714 Eigenvalues --- 0.05356 0.05515 0.05771 0.07068 0.07598 Eigenvalues --- 0.08889 0.10987 0.11473 0.12627 0.13865 Eigenvalues --- 0.15379 0.16055 0.16313 0.16549 0.22627 Eigenvalues --- 0.25709 0.27669 0.31091 0.31958 0.33669 Eigenvalues --- 0.33912 0.34507 0.34654 0.34749 0.35103 Eigenvalues --- 0.37102 0.40264 0.44069 0.45728 0.55310 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29784821D-05 EMin= 1.96056825D-03 Quartic linear search produced a step of 0.07485. Iteration 1 RMS(Cart)= 0.00541153 RMS(Int)= 0.00004071 Iteration 2 RMS(Cart)= 0.00003767 RMS(Int)= 0.00002385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002385 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75507 -0.00002 0.00025 -0.00048 -0.00023 2.75484 R2 2.75424 -0.00010 0.00013 -0.00000 0.00012 2.75436 R3 1.91811 0.00008 0.00007 0.00007 0.00014 1.91825 R4 2.85955 0.00038 -0.00018 0.00135 0.00117 2.86073 R5 2.07002 0.00022 -0.00001 0.00028 0.00027 2.07029 R6 2.08511 -0.00000 -0.00016 0.00049 0.00033 2.08543 R7 2.71064 -0.00023 0.00013 -0.00140 -0.00127 2.70937 R8 2.07278 -0.00018 0.00005 -0.00056 -0.00050 2.07228 R9 2.06847 0.00025 -0.00013 0.00103 0.00091 2.06938 R10 1.81843 0.00003 0.00003 -0.00004 -0.00001 1.81841 R11 2.06208 0.00008 -0.00003 0.00020 0.00018 2.06226 R12 2.06672 -0.00015 0.00001 -0.00051 -0.00051 2.06622 R13 2.08339 -0.00005 -0.00004 -0.00010 -0.00014 2.08324 A1 1.97811 -0.00019 -0.00001 -0.00131 -0.00132 1.97679 A2 1.88909 0.00032 -0.00007 0.00192 0.00184 1.89093 A3 1.91680 -0.00020 -0.00039 -0.00170 -0.00209 1.91471 A4 1.94012 -0.00003 0.00035 -0.00068 -0.00038 1.93974 A5 1.88545 0.00097 0.00351 0.00094 0.00445 1.88990 A6 1.97821 -0.00105 -0.00357 -0.00156 -0.00513 1.97308 A7 1.89035 0.00010 0.00019 0.00303 0.00316 1.89351 A8 1.89707 0.00013 -0.00028 -0.00064 -0.00097 1.89610 A9 1.86948 -0.00008 0.00004 -0.00085 -0.00077 1.86871 A10 1.88047 0.00043 -0.00012 0.00170 0.00152 1.88199 A11 1.91434 -0.00009 0.00105 -0.00131 -0.00031 1.91404 A12 1.91082 -0.00002 -0.00100 0.00126 0.00022 1.91103 A13 1.91784 0.00080 0.00404 -0.00115 0.00287 1.92071 A14 1.93645 -0.00109 -0.00387 0.00097 -0.00292 1.93353 A15 1.90379 -0.00003 0.00008 -0.00145 -0.00133 1.90245 A16 1.90445 0.00004 -0.00002 0.00021 0.00019 1.90464 A17 1.91158 0.00014 -0.00009 0.00108 0.00099 1.91257 A18 1.91437 -0.00038 0.00004 -0.00272 -0.00268 1.91169 A19 1.98731 0.00010 0.00005 0.00045 0.00050 1.98781 A20 1.87820 0.00008 -0.00001 0.00050 0.00049 1.87869 A21 1.89015 -0.00002 -0.00002 0.00061 0.00059 1.89074 A22 1.87894 0.00008 0.00003 0.00010 0.00013 1.87907 D1 -3.08720 0.00047 0.00083 -0.00509 -0.00425 -3.09145 D2 1.12427 -0.00023 -0.00166 -0.00897 -0.01067 1.11360 D3 -0.94433 -0.00015 -0.00202 -0.00759 -0.00957 -0.95390 D4 -0.95656 0.00032 0.00027 -0.00674 -0.00647 -0.96303 D5 -3.02827 -0.00038 -0.00223 -0.01062 -0.01289 -3.04116 D6 1.18631 -0.00030 -0.00258 -0.00924 -0.01179 1.17452 D7 3.07707 0.00014 0.00012 0.00302 0.00313 3.08021 D8 -1.14846 0.00010 0.00008 0.00266 0.00274 -1.14573 D9 0.95810 -0.00001 0.00018 0.00112 0.00130 0.95940 D10 0.96196 -0.00000 0.00050 0.00267 0.00317 0.96513 D11 3.01960 -0.00004 0.00047 0.00231 0.00278 3.02238 D12 -1.15701 -0.00014 0.00057 0.00077 0.00134 -1.15567 D13 1.25663 -0.00206 -0.00000 0.00000 0.00000 1.25663 D14 -2.93938 -0.00088 0.00531 -0.00113 0.00419 -2.93519 D15 -0.85099 -0.00099 0.00544 -0.00293 0.00250 -0.84849 D16 -2.95779 -0.00083 0.00456 0.00263 0.00720 -2.95059 D17 -0.87062 0.00034 0.00987 0.00151 0.01139 -0.85923 D18 1.21778 0.00024 0.01000 -0.00030 0.00970 1.22747 D19 -0.93231 -0.00080 0.00456 0.00292 0.00748 -0.92483 D20 1.15486 0.00037 0.00987 0.00179 0.01167 1.16653 D21 -3.03993 0.00027 0.01000 -0.00002 0.00998 -3.02996 D22 -2.96285 0.00037 0.00194 0.01552 0.01746 -2.94539 D23 1.23538 -0.00025 -0.00142 0.01675 0.01527 1.25066 D24 -0.87139 -0.00003 -0.00181 0.01870 0.01695 -0.85444 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000171 0.000300 YES Maximum Displacement 0.015727 0.001800 NO RMS Displacement 0.005407 0.001200 NO Predicted change in Energy=-1.283674D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.079928 -0.363644 0.024919 2 6 0 0.029344 0.069064 1.412723 3 6 0 1.438657 -0.116950 1.933223 4 8 0 2.270106 0.872401 1.312356 5 1 0 3.192913 0.664797 1.489209 6 6 0 -1.403426 -0.142917 -0.544356 7 1 0 -1.400838 -0.428560 -1.597608 8 1 0 -2.132345 -0.775994 -0.031126 9 1 0 -1.753834 0.899574 -0.468700 10 1 0 0.615102 0.135642 -0.521033 11 1 0 1.449943 0.012131 3.022145 12 1 0 1.787789 -1.126002 1.690136 13 1 0 -0.648216 -0.543150 2.017979 14 1 0 -0.265466 1.122065 1.561479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457798 0.000000 3 C 2.451241 1.513831 0.000000 4 O 2.950925 2.382527 1.433736 0.000000 5 H 3.730057 3.220080 1.971216 0.962263 0.000000 6 C 1.457547 2.434733 3.770479 4.239468 5.090592 7 H 2.093230 3.369739 4.541652 4.861709 5.641491 8 H 2.094180 2.733445 4.128566 4.889143 5.722383 9 H 2.154377 2.721989 4.122445 4.400567 5.325301 10 H 1.015095 2.021623 2.601042 2.577434 3.311523 11 H 3.386012 2.147460 1.096604 2.082333 2.411184 12 H 2.615818 2.144124 1.095067 2.090206 2.285105 13 H 2.080255 1.095549 2.131635 3.319381 4.061158 14 H 2.145406 1.103564 2.139483 2.559984 3.489227 6 7 8 9 10 6 C 0.000000 7 H 1.091301 0.000000 8 H 1.093396 1.763429 0.000000 9 H 1.102404 1.778477 1.772645 0.000000 10 H 2.037792 2.354008 2.935908 2.489616 0.000000 11 H 4.570086 5.446401 4.772462 4.820554 3.642297 12 H 4.017869 4.632821 4.295661 4.615910 2.802893 13 H 2.701128 3.694867 2.540804 3.080165 2.916045 14 H 2.707337 3.697748 3.102298 2.527126 2.466838 11 12 13 14 11 H 0.000000 12 H 1.784303 0.000000 13 H 2.391435 2.526127 0.000000 14 H 2.511599 3.047329 1.768568 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.3275594 2.4921431 2.2985244 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.7364884792 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.05D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.002055 0.001898 0.001320 Rot= 1.000000 -0.000345 0.000361 -0.000269 Ang= -0.06 deg. 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) = -249.781298691 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000344095 0.001632810 -0.000597630 2 6 -0.000377425 -0.002541407 0.000358402 3 6 -0.000305207 0.002044889 0.001465882 4 8 0.000385033 -0.001111960 -0.001283125 5 1 -0.000008540 0.000005319 0.000006021 6 6 -0.000003890 -0.000040923 0.000004312 7 1 -0.000014443 0.000005401 -0.000000835 8 1 -0.000049105 -0.000000677 -0.000010794 9 1 -0.000001869 0.000006030 0.000000331 10 1 0.000016398 -0.000001442 0.000038912 11 1 0.000005316 -0.000019508 0.000022222 12 1 -0.000005078 0.000017359 0.000020193 13 1 0.000002505 0.000015992 -0.000023940 14 1 0.000012210 -0.000011884 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541407 RMS 0.000678498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001607890 RMS 0.000349865 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 9 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.27D-05 DEPred=-1.28D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 4.61D-02 DXNew= 1.9224D+00 1.3837D-01 Trust test= 9.86D-01 RLast= 4.61D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00200 0.00372 0.00462 0.01836 0.02717 Eigenvalues --- 0.05361 0.05471 0.05755 0.07081 0.07609 Eigenvalues --- 0.08888 0.10985 0.11595 0.12700 0.13805 Eigenvalues --- 0.15418 0.16063 0.16417 0.16612 0.22691 Eigenvalues --- 0.25801 0.27821 0.30937 0.31959 0.33672 Eigenvalues --- 0.33951 0.34500 0.34662 0.34789 0.35129 Eigenvalues --- 0.37100 0.40170 0.43975 0.45750 0.55315 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.01919396D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95297 0.04703 Iteration 1 RMS(Cart)= 0.00077891 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75484 0.00005 0.00001 0.00010 0.00011 2.75495 R2 2.75436 0.00006 -0.00001 0.00008 0.00008 2.75444 R3 1.91825 -0.00001 -0.00001 -0.00000 -0.00001 1.91824 R4 2.86073 0.00003 -0.00006 0.00003 -0.00003 2.86070 R5 2.07029 -0.00002 -0.00001 -0.00007 -0.00008 2.07021 R6 2.08543 -0.00001 -0.00002 -0.00003 -0.00005 2.08538 R7 2.70937 0.00001 0.00006 -0.00011 -0.00005 2.70932 R8 2.07228 0.00002 0.00002 0.00004 0.00006 2.07234 R9 2.06938 -0.00002 -0.00004 0.00002 -0.00003 2.06935 R10 1.81841 -0.00001 0.00000 -0.00001 -0.00001 1.81841 R11 2.06226 0.00000 -0.00001 0.00002 0.00001 2.06227 R12 2.06622 0.00003 0.00002 0.00006 0.00008 2.06630 R13 2.08324 0.00001 0.00001 0.00002 0.00003 2.08327 A1 1.97679 0.00003 0.00006 -0.00002 0.00004 1.97683 A2 1.89093 -0.00004 -0.00009 -0.00012 -0.00021 1.89072 A3 1.91471 0.00002 0.00010 0.00014 0.00023 1.91495 A4 1.93974 0.00017 0.00002 0.00052 0.00054 1.94028 A5 1.88990 0.00057 -0.00021 0.00003 -0.00018 1.88972 A6 1.97308 -0.00067 0.00024 -0.00045 -0.00021 1.97288 A7 1.89351 0.00003 -0.00015 0.00025 0.00010 1.89362 A8 1.89610 -0.00010 0.00005 -0.00026 -0.00022 1.89589 A9 1.86871 0.00001 0.00004 -0.00009 -0.00006 1.86865 A10 1.88199 0.00009 -0.00007 0.00032 0.00025 1.88224 A11 1.91404 0.00012 0.00001 -0.00013 -0.00011 1.91393 A12 1.91103 -0.00015 -0.00001 -0.00003 -0.00004 1.91099 A13 1.92071 0.00062 -0.00013 0.00032 0.00018 1.92089 A14 1.93353 -0.00067 0.00014 -0.00016 -0.00002 1.93351 A15 1.90245 -0.00001 0.00006 -0.00032 -0.00025 1.90220 A16 1.90464 -0.00000 -0.00001 -0.00002 -0.00003 1.90461 A17 1.91257 0.00001 -0.00005 0.00010 0.00005 1.91263 A18 1.91169 0.00006 0.00013 0.00026 0.00038 1.91207 A19 1.98781 -0.00002 -0.00002 -0.00006 -0.00009 1.98772 A20 1.87869 -0.00003 -0.00002 -0.00009 -0.00011 1.87858 A21 1.89074 -0.00001 -0.00003 -0.00011 -0.00013 1.89060 A22 1.87907 -0.00002 -0.00001 -0.00011 -0.00011 1.87896 D1 -3.09145 0.00031 0.00020 -0.00045 -0.00025 -3.09171 D2 1.11360 -0.00018 0.00050 -0.00109 -0.00059 1.11301 D3 -0.95390 -0.00017 0.00045 -0.00073 -0.00028 -0.95418 D4 -0.96303 0.00033 0.00030 -0.00038 -0.00007 -0.96311 D5 -3.04116 -0.00016 0.00061 -0.00102 -0.00041 -3.04158 D6 1.17452 -0.00015 0.00055 -0.00066 -0.00010 1.17442 D7 3.08021 -0.00001 -0.00015 -0.00007 -0.00021 3.07999 D8 -1.14573 -0.00000 -0.00013 0.00004 -0.00009 -1.14582 D9 0.95940 -0.00000 -0.00006 0.00004 -0.00002 0.95938 D10 0.96513 -0.00000 -0.00015 0.00001 -0.00014 0.96499 D11 3.02238 0.00001 -0.00013 0.00011 -0.00002 3.02236 D12 -1.15567 0.00001 -0.00006 0.00011 0.00005 -1.15562 D13 1.25663 -0.00161 -0.00000 0.00000 0.00000 1.25663 D14 -2.93519 -0.00073 -0.00020 0.00050 0.00030 -2.93489 D15 -0.84849 -0.00076 -0.00012 0.00002 -0.00010 -0.84859 D16 -2.95059 -0.00079 -0.00034 0.00051 0.00017 -2.95042 D17 -0.85923 0.00009 -0.00054 0.00101 0.00048 -0.85875 D18 1.22747 0.00006 -0.00046 0.00053 0.00007 1.22754 D19 -0.92483 -0.00081 -0.00035 0.00040 0.00005 -0.92479 D20 1.16653 0.00006 -0.00055 0.00090 0.00035 1.16688 D21 -3.02996 0.00004 -0.00047 0.00041 -0.00006 -3.03001 D22 -2.94539 0.00036 -0.00082 -0.00174 -0.00256 -2.94796 D23 1.25066 -0.00020 -0.00072 -0.00196 -0.00268 1.24797 D24 -0.85444 -0.00017 -0.00080 -0.00168 -0.00247 -0.85691 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004198 0.001800 NO RMS Displacement 0.000779 0.001200 YES Predicted change in Energy=-1.449262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.080131 -0.363732 0.024500 2 6 0 0.029723 0.069030 1.412300 3 6 0 1.438935 -0.116958 1.933037 4 8 0 2.270790 0.872106 1.312314 5 1 0 3.193397 0.665574 1.491430 6 6 0 -1.403893 -0.143073 -0.544291 7 1 0 -1.401696 -0.428538 -1.597596 8 1 0 -2.132905 -0.776101 -0.031044 9 1 0 -1.754246 0.899439 -0.468477 10 1 0 0.614829 0.135534 -0.521551 11 1 0 1.449891 0.012026 3.022006 12 1 0 1.787972 -1.126099 1.690247 13 1 0 -0.648042 -0.542853 2.017585 14 1 0 -0.264824 1.122102 1.560883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457854 0.000000 3 C 2.451728 1.513815 0.000000 4 O 2.951709 2.382710 1.433711 0.000000 5 H 3.731935 3.220397 1.971170 0.962259 0.000000 6 C 1.457587 2.434849 3.770876 4.240385 5.092460 7 H 2.093306 3.369868 4.542206 4.862757 5.643939 8 H 2.094521 2.733944 4.129180 4.890166 5.724146 9 H 2.154366 2.722030 4.122710 4.401463 5.326829 10 H 1.015090 2.021522 2.601520 2.578334 3.313917 11 H 3.386325 2.147389 1.096635 2.082465 2.410311 12 H 2.616433 2.144068 1.095053 2.090161 2.285791 13 H 2.080143 1.095507 2.131667 3.319502 4.061254 14 H 2.145294 1.103537 2.139290 2.560004 3.488916 6 7 8 9 10 6 C 0.000000 7 H 1.091305 0.000000 8 H 1.093438 1.763393 0.000000 9 H 1.102419 1.778405 1.772616 0.000000 10 H 2.037984 2.354235 2.936277 2.489757 0.000000 11 H 4.570187 5.446684 4.772702 4.820526 3.642716 12 H 4.018395 4.633625 4.296349 4.616298 2.803575 13 H 2.700804 3.694672 2.540887 3.079676 2.915864 14 H 2.707379 3.697696 3.102762 2.527105 2.466503 11 12 13 14 11 H 0.000000 12 H 1.784155 0.000000 13 H 2.391249 2.526161 0.000000 14 H 2.511453 3.047148 1.768476 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.3332245 2.4911634 2.2977738 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.7249420584 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.04D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000095 -0.000143 -0.000191 Rot= 1.000000 0.000016 -0.000031 0.000040 Ang= 0.01 deg. 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) = -249.781298853 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000384653 0.001601478 -0.000543694 2 6 -0.000436450 -0.002483024 0.000330407 3 6 -0.000299857 0.001973442 0.001463246 4 8 0.000347926 -0.001099490 -0.001272427 5 1 -0.000003934 -0.000002194 -0.000001773 6 6 0.000000848 0.000003266 -0.000004465 7 1 -0.000000309 0.000000202 0.000002649 8 1 0.000003271 0.000000112 0.000001811 9 1 -0.000001973 0.000000866 0.000002805 10 1 -0.000006740 -0.000006504 -0.000001030 11 1 0.000001619 0.000004207 0.000002209 12 1 0.000009228 0.000001116 0.000005837 13 1 0.000005500 -0.000000176 0.000006255 14 1 -0.000003782 0.000006699 0.000008168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483024 RMS 0.000664551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001600609 RMS 0.000346773 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 9 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.63D-07 DEPred=-1.45D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.70D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00210 0.00372 0.00465 0.01918 0.02714 Eigenvalues --- 0.05215 0.05355 0.05759 0.07107 0.07623 Eigenvalues --- 0.09033 0.11007 0.11707 0.12875 0.13350 Eigenvalues --- 0.15429 0.16083 0.16440 0.17154 0.21731 Eigenvalues --- 0.24965 0.25945 0.29994 0.32006 0.33676 Eigenvalues --- 0.33809 0.34490 0.34674 0.34821 0.35259 Eigenvalues --- 0.37470 0.39526 0.42084 0.45419 0.55297 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.17605565D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92413 0.07220 0.00367 Iteration 1 RMS(Cart)= 0.00022363 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75495 0.00002 -0.00001 0.00002 0.00001 2.75496 R2 2.75444 -0.00000 -0.00001 -0.00002 -0.00002 2.75442 R3 1.91824 -0.00001 0.00000 -0.00002 -0.00002 1.91823 R4 2.86070 0.00001 -0.00000 0.00000 0.00000 2.86070 R5 2.07021 0.00000 0.00001 -0.00001 -0.00000 2.07020 R6 2.08538 0.00001 0.00000 0.00002 0.00002 2.08541 R7 2.70932 -0.00001 0.00001 -0.00006 -0.00005 2.70927 R8 2.07234 0.00000 -0.00000 0.00002 0.00002 2.07236 R9 2.06935 -0.00000 -0.00000 -0.00000 -0.00000 2.06935 R10 1.81841 -0.00000 0.00000 -0.00001 -0.00001 1.81840 R11 2.06227 -0.00000 -0.00000 -0.00000 -0.00001 2.06226 R12 2.06630 -0.00000 -0.00000 0.00001 0.00000 2.06630 R13 2.08327 0.00000 -0.00000 0.00001 0.00001 2.08328 A1 1.97683 0.00000 0.00000 -0.00000 0.00000 1.97684 A2 1.89072 0.00000 0.00001 0.00005 0.00006 1.89078 A3 1.91495 -0.00000 -0.00001 0.00002 0.00001 1.91496 A4 1.94028 0.00006 -0.00004 0.00027 0.00023 1.94051 A5 1.88972 0.00062 -0.00000 -0.00001 -0.00002 1.88971 A6 1.97288 -0.00063 0.00003 -0.00002 0.00001 1.97289 A7 1.89362 0.00003 -0.00002 -0.00012 -0.00014 1.89348 A8 1.89589 -0.00005 0.00002 -0.00006 -0.00004 1.89584 A9 1.86865 -0.00001 0.00001 -0.00007 -0.00006 1.86859 A10 1.88224 0.00004 -0.00002 0.00020 0.00018 1.88242 A11 1.91393 0.00013 0.00001 -0.00014 -0.00013 1.91380 A12 1.91099 -0.00013 0.00000 0.00009 0.00009 1.91108 A13 1.92089 0.00063 -0.00002 -0.00002 -0.00005 1.92084 A14 1.93351 -0.00066 0.00001 -0.00004 -0.00002 1.93348 A15 1.90220 0.00000 0.00002 -0.00009 -0.00007 1.90213 A16 1.90461 -0.00000 0.00000 -0.00004 -0.00003 1.90457 A17 1.91263 -0.00000 -0.00001 -0.00000 -0.00001 1.91262 A18 1.91207 -0.00001 -0.00002 0.00001 -0.00001 1.91206 A19 1.98772 0.00000 0.00000 0.00001 0.00002 1.98774 A20 1.87858 0.00000 0.00001 -0.00001 -0.00000 1.87858 A21 1.89060 0.00000 0.00001 0.00001 0.00001 1.89062 A22 1.87896 0.00000 0.00001 -0.00001 -0.00000 1.87896 D1 -3.09171 0.00031 0.00003 -0.00011 -0.00008 -3.09179 D2 1.11301 -0.00015 0.00008 -0.00012 -0.00004 1.11297 D3 -0.95418 -0.00017 0.00006 -0.00001 0.00004 -0.95414 D4 -0.96311 0.00032 0.00003 -0.00005 -0.00002 -0.96312 D5 -3.04158 -0.00015 0.00008 -0.00005 0.00002 -3.04155 D6 1.17442 -0.00017 0.00005 0.00005 0.00011 1.17453 D7 3.07999 0.00000 0.00000 -0.00008 -0.00008 3.07992 D8 -1.14582 0.00000 -0.00000 -0.00009 -0.00009 -1.14591 D9 0.95938 0.00000 -0.00000 -0.00009 -0.00009 0.95929 D10 0.96499 -0.00000 -0.00000 -0.00017 -0.00017 0.96482 D11 3.02236 -0.00000 -0.00001 -0.00017 -0.00018 3.02218 D12 -1.15562 -0.00000 -0.00001 -0.00018 -0.00019 -1.15581 D13 1.25663 -0.00160 -0.00000 0.00000 0.00000 1.25663 D14 -2.93489 -0.00074 -0.00004 0.00001 -0.00002 -2.93491 D15 -0.84859 -0.00075 -0.00000 -0.00013 -0.00013 -0.84872 D16 -2.95042 -0.00079 -0.00004 0.00007 0.00003 -2.95038 D17 -0.85875 0.00007 -0.00008 0.00009 0.00001 -0.85874 D18 1.22754 0.00007 -0.00004 -0.00006 -0.00010 1.22745 D19 -0.92479 -0.00080 -0.00003 -0.00011 -0.00014 -0.92493 D20 1.16688 0.00005 -0.00007 -0.00009 -0.00016 1.16671 D21 -3.03001 0.00005 -0.00003 -0.00024 -0.00027 -3.03028 D22 -2.94796 0.00036 0.00013 -0.00003 0.00010 -2.94785 D23 1.24797 -0.00018 0.00015 0.00003 0.00018 1.24815 D24 -0.85691 -0.00017 0.00013 0.00018 0.00031 -0.85660 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-1.574443D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4579 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4576 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0151 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5138 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0955 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1035 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4337 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0966 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0951 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9623 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0934 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1024 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.2642 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.3302 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.7183 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.17 -DE/DX = 0.0001 ! ! A5 A(1,2,13) 108.273 -DE/DX = 0.0006 ! ! A6 A(1,2,14) 113.0375 -DE/DX = -0.0006 ! ! A7 A(3,2,13) 108.4964 -DE/DX = 0.0 ! ! A8 A(3,2,14) 108.6263 -DE/DX = -0.0001 ! ! A9 A(13,2,14) 107.0659 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.8443 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.6598 -DE/DX = 0.0001 ! ! A12 A(2,3,12) 109.4916 -DE/DX = -0.0001 ! ! A13 A(4,3,11) 110.0589 -DE/DX = 0.0006 ! ! A14 A(4,3,12) 110.7819 -DE/DX = -0.0007 ! ! A15 A(11,3,12) 108.9881 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.1259 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5854 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.5538 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.888 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.6348 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3235 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.6564 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.1417 -DE/DX = 0.0003 ! ! D2 D(6,1,2,13) 63.7708 -DE/DX = -0.0001 ! ! D3 D(6,1,2,14) -54.6703 -DE/DX = -0.0002 ! ! D4 D(10,1,2,3) -55.1819 -DE/DX = 0.0003 ! ! D5 D(10,1,2,13) -174.2694 -DE/DX = -0.0001 ! ! D6 D(10,1,2,14) 67.2895 -DE/DX = -0.0002 ! ! D7 D(2,1,6,7) 176.4706 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.6506 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.9686 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 55.2898 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 173.1686 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -66.2122 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 71.9998 -DE/DX = -0.0016 ! ! D14 D(1,2,3,11) -168.1567 -DE/DX = -0.0007 ! ! D15 D(1,2,3,12) -48.6206 -DE/DX = -0.0007 ! ! D16 D(13,2,3,4) -169.0464 -DE/DX = -0.0008 ! ! D17 D(13,2,3,11) -49.2029 -DE/DX = 0.0001 ! ! D18 D(13,2,3,12) 70.3331 -DE/DX = 0.0001 ! ! D19 D(14,2,3,4) -52.9864 -DE/DX = -0.0008 ! ! D20 D(14,2,3,11) 66.8571 -DE/DX = 0.0001 ! ! D21 D(14,2,3,12) -173.6068 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -168.9054 -DE/DX = 0.0004 ! ! D23 D(11,3,4,5) 71.5036 -DE/DX = -0.0002 ! ! D24 D(12,3,4,5) -49.0974 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02006421 RMS(Int)= 0.01634477 Iteration 2 RMS(Cart)= 0.00042345 RMS(Int)= 0.01634294 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.01634294 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.01634294 Iteration 1 RMS(Cart)= 0.01289973 RMS(Int)= 0.01043968 Iteration 2 RMS(Cart)= 0.00827616 RMS(Int)= 0.01158204 Iteration 3 RMS(Cart)= 0.00530184 RMS(Int)= 0.01328675 Iteration 4 RMS(Cart)= 0.00339356 RMS(Int)= 0.01464145 Iteration 5 RMS(Cart)= 0.00217105 RMS(Int)= 0.01558648 Iteration 6 RMS(Cart)= 0.00138853 RMS(Int)= 0.01621691 Iteration 7 RMS(Cart)= 0.00088789 RMS(Int)= 0.01662935 Iteration 8 RMS(Cart)= 0.00056770 RMS(Int)= 0.01689657 Iteration 9 RMS(Cart)= 0.00036295 RMS(Int)= 0.01706876 Iteration 10 RMS(Cart)= 0.00023203 RMS(Int)= 0.01717939 Iteration 11 RMS(Cart)= 0.00014833 RMS(Int)= 0.01725032 Iteration 12 RMS(Cart)= 0.00009483 RMS(Int)= 0.01729575 Iteration 13 RMS(Cart)= 0.00006062 RMS(Int)= 0.01732483 Iteration 14 RMS(Cart)= 0.00003875 RMS(Int)= 0.01734343 Iteration 15 RMS(Cart)= 0.00002477 RMS(Int)= 0.01735533 Iteration 16 RMS(Cart)= 0.00001584 RMS(Int)= 0.01736294 Iteration 17 RMS(Cart)= 0.00001012 RMS(Int)= 0.01736780 Iteration 18 RMS(Cart)= 0.00000647 RMS(Int)= 0.01737091 Iteration 19 RMS(Cart)= 0.00000414 RMS(Int)= 0.01737290 Iteration 20 RMS(Cart)= 0.00000264 RMS(Int)= 0.01737417 Iteration 21 RMS(Cart)= 0.00000169 RMS(Int)= 0.01737499 Iteration 22 RMS(Cart)= 0.00000108 RMS(Int)= 0.01737551 Iteration 23 RMS(Cart)= 0.00000069 RMS(Int)= 0.01737584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.094340 -0.379266 0.015751 2 6 0 0.048839 0.101197 1.384819 3 6 0 1.452505 -0.134979 1.900387 4 8 0 2.287461 0.918085 1.399379 5 1 0 3.206716 0.711777 1.595255 6 6 0 -1.423601 -0.152858 -0.537743 7 1 0 -1.445854 -0.476204 -1.579898 8 1 0 -2.155442 -0.752289 0.010813 9 1 0 -1.752264 0.898587 -0.493907 10 1 0 0.600304 0.085845 -0.560197 11 1 0 1.450293 -0.035139 2.992519 12 1 0 1.789044 -1.142752 1.635178 13 1 0 -0.638996 -0.518070 1.970968 14 1 0 -0.224865 1.154521 1.568020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457976 0.000000 3 C 2.450360 1.513892 0.000000 4 O 3.044753 2.383054 1.434261 0.000000 5 H 3.818663 3.223241 1.971638 0.962269 0.000000 6 C 1.457584 2.434927 3.770516 4.321034 5.170794 7 H 2.093342 3.370022 4.541950 4.975718 5.756675 8 H 2.094591 2.734079 4.119326 4.945468 5.779852 9 H 2.154383 2.722024 4.131761 4.461422 5.384327 10 H 1.015172 2.021741 2.613329 2.716442 3.439644 11 H 3.371271 2.137139 1.096689 2.036561 2.365428 12 H 2.598575 2.153695 1.095079 2.133323 2.334666 13 H 2.034402 1.095526 2.127467 3.309592 4.055020 14 H 2.186111 1.103616 2.141694 2.529056 3.460132 6 7 8 9 10 6 C 0.000000 7 H 1.091391 0.000000 8 H 1.093537 1.763547 0.000000 9 H 1.102486 1.778570 1.772763 0.000000 10 H 2.038057 2.354241 2.936436 2.489883 0.000000 11 H 4.553667 5.430397 4.733520 4.825286 3.654985 12 H 4.002820 4.609291 4.283689 4.608788 2.782485 13 H 2.653793 3.641623 2.489312 3.053177 2.882251 14 H 2.753261 3.749596 3.128570 2.578758 2.520374 11 12 13 14 11 H 0.000000 12 H 1.784358 0.000000 13 H 2.375273 2.529498 0.000000 14 H 2.500129 3.055782 1.769586 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.8997376 2.4117651 2.2639962 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.1886048168 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.89D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.009906 0.019753 0.009217 Rot= 0.999976 -0.005165 0.001375 -0.004518 Ang= -0.80 deg. 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) = -249.778920752 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002579964 0.008321114 -0.003166937 2 6 -0.002765884 -0.014659087 0.003133705 3 6 -0.003327600 0.011193293 0.013103095 4 8 0.002939263 -0.005080725 -0.008504038 5 1 0.000319354 0.000013884 -0.000091087 6 6 -0.000358094 0.000704737 -0.000663573 7 1 -0.000031762 -0.000024349 0.000048756 8 1 0.000142445 -0.000054611 0.000171109 9 1 -0.000031799 -0.000376720 -0.000139126 10 1 -0.000365435 0.000163751 -0.001550651 11 1 -0.002290537 -0.005049544 0.001199363 12 1 0.002699957 0.002728049 -0.003371097 13 1 0.000237438 0.002391621 0.004645187 14 1 0.000252690 -0.000271415 -0.004814707 ------------------------------------------------------------------- Cartesian Forces: Max 0.014659087 RMS 0.004488140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009287419 RMS 0.002414447 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 10 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00210 0.00372 0.00465 0.01916 0.02713 Eigenvalues --- 0.05175 0.05263 0.05922 0.07110 0.07625 Eigenvalues --- 0.09004 0.11095 0.11692 0.12845 0.13363 Eigenvalues --- 0.15444 0.16098 0.16440 0.17155 0.21578 Eigenvalues --- 0.24921 0.25967 0.30003 0.32008 0.33675 Eigenvalues --- 0.33806 0.34493 0.34674 0.34829 0.35254 Eigenvalues --- 0.37467 0.39482 0.42104 0.45417 0.55298 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.46705632D-03 EMin= 2.09867501D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03104718 RMS(Int)= 0.00103050 Iteration 2 RMS(Cart)= 0.00108159 RMS(Int)= 0.00027809 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00027809 Iteration 1 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000850 Iteration 2 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000943 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00001081 Iteration 4 RMS(Cart)= 0.00000276 RMS(Int)= 0.00001192 Iteration 5 RMS(Cart)= 0.00000176 RMS(Int)= 0.00001268 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00001319 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00001353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75518 0.00191 0.00000 0.00367 0.00367 2.75884 R2 2.75443 0.00051 0.00000 0.00074 0.00074 2.75517 R3 1.91840 0.00070 0.00000 0.00056 0.00056 1.91896 R4 2.86084 0.00052 0.00000 0.00138 0.00138 2.86222 R5 2.07024 0.00098 0.00000 0.00022 0.00022 2.07046 R6 2.08553 -0.00112 0.00000 -0.00134 -0.00134 2.08419 R7 2.71036 0.00118 0.00000 -0.00033 -0.00033 2.71003 R8 2.07244 0.00074 0.00000 0.00067 0.00067 2.07311 R9 2.06940 -0.00086 0.00000 -0.00068 -0.00068 2.06872 R10 1.81842 0.00028 0.00000 0.00026 0.00026 1.81868 R11 2.06243 -0.00004 0.00000 -0.00021 -0.00021 2.06222 R12 2.06649 0.00002 0.00000 -0.00018 -0.00018 2.06631 R13 2.08340 -0.00036 0.00000 -0.00049 -0.00049 2.08291 A1 1.97681 0.00008 0.00000 -0.00167 -0.00167 1.97514 A2 1.89079 0.00107 0.00000 0.00457 0.00456 1.89536 A3 1.91497 -0.00094 0.00000 -0.00526 -0.00526 1.90971 A4 1.93846 0.00194 0.00000 0.01257 0.01203 1.95049 A5 1.82810 0.00533 0.00000 0.04656 0.04642 1.87452 A6 2.03314 -0.00624 0.00000 -0.04943 -0.04924 1.98390 A7 1.88783 -0.00221 0.00000 0.00096 0.00018 1.88801 A8 1.89897 0.00137 0.00000 -0.00362 -0.00395 1.89501 A9 1.87023 -0.00004 0.00000 -0.00292 -0.00240 1.86783 A10 1.88206 0.00081 0.00000 0.00700 0.00636 1.88842 A11 1.89977 -0.00069 0.00000 0.00878 0.00815 1.90792 A12 1.92414 0.00042 0.00000 -0.00924 -0.00966 1.91448 A13 1.85688 0.00598 0.00000 0.05250 0.05219 1.90907 A14 1.99564 -0.00605 0.00000 -0.05147 -0.05153 1.94412 A15 1.90242 -0.00015 0.00000 -0.00329 -0.00282 1.89959 A16 1.90457 0.00026 0.00000 -0.00084 -0.00084 1.90373 A17 1.91259 0.00003 0.00000 -0.00029 -0.00029 1.91230 A18 1.91207 -0.00040 0.00000 -0.00185 -0.00185 1.91022 A19 1.98767 0.00034 0.00000 0.00126 0.00126 1.98894 A20 1.87859 0.00009 0.00000 0.00031 0.00031 1.87890 A21 1.89067 -0.00010 0.00000 0.00039 0.00039 1.89105 A22 1.87898 0.00003 0.00000 0.00017 0.00017 1.87915 D1 -3.12299 0.00100 0.00000 0.01209 0.01224 -3.11076 D2 1.12621 -0.00034 0.00000 -0.02132 -0.02184 1.10437 D3 -0.93608 -0.00053 0.00000 -0.02260 -0.02222 -0.95830 D4 -0.99433 0.00062 0.00000 0.00756 0.00770 -0.98663 D5 -3.02831 -0.00072 0.00000 -0.02586 -0.02638 -3.05469 D6 1.19259 -0.00091 0.00000 -0.02714 -0.02676 1.16583 D7 3.07992 0.00050 0.00000 0.00288 0.00289 3.08280 D8 -1.14591 0.00039 0.00000 0.00199 0.00200 -1.14391 D9 0.95929 0.00037 0.00000 0.00173 0.00173 0.96102 D10 0.96482 -0.00025 0.00000 0.00194 0.00194 0.96675 D11 3.02218 -0.00036 0.00000 0.00105 0.00105 3.02322 D12 -1.15581 -0.00038 0.00000 0.00078 0.00078 -1.15503 D13 1.41371 -0.00929 0.00000 0.00000 -0.00000 1.41371 D14 -2.86185 -0.00219 0.00000 0.06991 0.06999 -2.79186 D15 -0.77600 -0.00254 0.00000 0.06576 0.06571 -0.71028 D16 -2.87252 -0.00313 0.00000 0.06305 0.06305 -2.80947 D17 -0.86490 0.00397 0.00000 0.13296 0.13304 -0.73186 D18 1.22096 0.00362 0.00000 0.12881 0.12876 1.34972 D19 -0.84649 -0.00364 0.00000 0.05819 0.05822 -0.78827 D20 1.16113 0.00346 0.00000 0.12810 0.12821 1.28934 D21 -3.03621 0.00310 0.00000 0.12394 0.12394 -2.91227 D22 -2.98340 0.00191 0.00000 0.02820 0.02830 -2.95510 D23 1.26403 -0.00072 0.00000 -0.01207 -0.01283 1.25120 D24 -0.83679 -0.00103 0.00000 -0.01333 -0.01267 -0.84946 Item Value Threshold Converged? Maximum Force 0.003617 0.000450 NO RMS Force 0.001344 0.000300 NO Maximum Displacement 0.118446 0.001800 NO RMS Displacement 0.031008 0.001200 NO Predicted change in Energy=-1.351523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.096883 -0.388489 0.015549 2 6 0 0.048074 0.092463 1.386326 3 6 0 1.451040 -0.127476 1.913012 4 8 0 2.285392 0.929542 1.419892 5 1 0 3.205554 0.715713 1.603742 6 6 0 -1.425748 -0.154690 -0.536848 7 1 0 -1.451260 -0.480581 -1.578020 8 1 0 -2.159090 -0.749282 0.014775 9 1 0 -1.749038 0.898222 -0.494801 10 1 0 0.596183 0.074019 -0.564902 11 1 0 1.435792 -0.097817 3.009546 12 1 0 1.816479 -1.107855 1.590958 13 1 0 -0.645237 -0.482342 2.010304 14 1 0 -0.211457 1.157029 1.511810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459917 0.000000 3 C 2.462632 1.514623 0.000000 4 O 3.063432 2.389020 1.434085 0.000000 5 H 3.827232 3.225738 1.971024 0.962404 0.000000 6 C 1.457974 2.435537 3.778685 4.333238 5.175779 7 H 2.093391 3.371014 4.553607 4.993846 5.765471 8 H 2.093531 2.731531 4.125892 4.954415 5.783635 9 H 2.155389 2.723509 4.134020 4.465832 5.383788 10 H 1.015469 2.026833 2.628961 2.743128 3.453057 11 H 3.376033 2.144018 1.097042 2.074678 2.402118 12 H 2.580766 2.147066 1.094718 2.097649 2.292399 13 H 2.070881 1.095642 2.128326 3.306144 4.053297 14 H 2.154193 1.102906 2.138881 2.508875 3.446618 6 7 8 9 10 6 C 0.000000 7 H 1.091282 0.000000 8 H 1.093443 1.763582 0.000000 9 H 1.102228 1.778520 1.772591 0.000000 10 H 2.035019 2.350748 2.933493 2.486822 0.000000 11 H 4.557254 5.433907 4.724007 4.838976 3.675752 12 H 3.993510 4.594999 4.291629 4.592129 2.744755 13 H 2.684127 3.677737 2.518957 3.065924 2.912447 14 H 2.718843 3.710247 3.109406 2.541186 2.477483 11 12 13 14 11 H 0.000000 12 H 1.782552 0.000000 13 H 2.340305 2.574327 0.000000 14 H 2.555638 3.041133 1.767540 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.9182233 2.3987632 2.2532401 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.9830797469 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.89D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.001272 0.000364 0.007850 Rot= 0.999998 -0.000848 0.000982 -0.001606 Ang= -0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.780266221 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001461087 0.003437514 -0.000950100 2 6 -0.001615961 -0.005555784 0.000914532 3 6 -0.000503837 0.004038301 0.004140761 4 8 0.000712060 -0.002001373 -0.003198205 5 1 0.000039377 0.000008577 0.000012792 6 6 -0.000197093 -0.000045887 0.000037063 7 1 -0.000016512 -0.000000146 -0.000010320 8 1 -0.000032230 0.000026032 -0.000019870 9 1 0.000029483 -0.000019306 -0.000008997 10 1 0.000033614 0.000097695 0.000027366 11 1 0.000030603 -0.000512668 -0.000102530 12 1 0.000150225 0.000210741 -0.000412579 13 1 -0.000235677 0.000383372 0.000145019 14 1 0.000144860 -0.000067067 -0.000574933 ------------------------------------------------------------------- Cartesian Forces: Max 0.005555784 RMS 0.001533495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003584225 RMS 0.000794531 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 10 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.35D-03 DEPred=-1.35D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 1.9224D+00 9.3343D-01 Trust test= 9.96D-01 RLast= 3.11D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00372 0.00465 0.01876 0.02719 Eigenvalues --- 0.05219 0.05326 0.05781 0.07102 0.07633 Eigenvalues --- 0.09083 0.11062 0.11699 0.12946 0.13454 Eigenvalues --- 0.15435 0.16088 0.16441 0.17167 0.21742 Eigenvalues --- 0.24998 0.25953 0.30005 0.32017 0.33677 Eigenvalues --- 0.33811 0.34493 0.34676 0.34833 0.35268 Eigenvalues --- 0.37491 0.39498 0.42125 0.45418 0.55296 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.73781993D-05 EMin= 2.09872325D-03 Quartic linear search produced a step of 0.10672. Iteration 1 RMS(Cart)= 0.00557697 RMS(Int)= 0.00004362 Iteration 2 RMS(Cart)= 0.00002737 RMS(Int)= 0.00003437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003437 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75884 -0.00041 0.00039 -0.00092 -0.00053 2.75831 R2 2.75517 0.00019 0.00008 0.00066 0.00073 2.75591 R3 1.91896 0.00005 0.00006 -0.00002 0.00004 1.91900 R4 2.86222 0.00030 0.00015 0.00129 0.00144 2.86366 R5 2.07046 0.00003 0.00002 -0.00028 -0.00026 2.07021 R6 2.08419 -0.00016 -0.00014 0.00005 -0.00009 2.08410 R7 2.71003 0.00006 -0.00004 0.00017 0.00014 2.71016 R8 2.07311 -0.00012 0.00007 -0.00073 -0.00066 2.07245 R9 2.06872 -0.00002 -0.00007 0.00033 0.00026 2.06897 R10 1.81868 0.00004 0.00003 0.00001 0.00004 1.81872 R11 2.06222 0.00001 -0.00002 0.00006 0.00004 2.06226 R12 2.06631 -0.00000 -0.00002 -0.00016 -0.00018 2.06613 R13 2.08291 -0.00003 -0.00005 -0.00001 -0.00006 2.08285 A1 1.97514 -0.00005 -0.00018 -0.00033 -0.00051 1.97463 A2 1.89536 -0.00004 0.00049 -0.00135 -0.00086 1.89449 A3 1.90971 0.00006 -0.00056 0.00066 0.00009 1.90980 A4 1.95049 -0.00051 0.00128 -0.00406 -0.00285 1.94764 A5 1.87452 0.00153 0.00495 -0.00010 0.00484 1.87936 A6 1.98390 -0.00141 -0.00526 -0.00075 -0.00600 1.97789 A7 1.88801 0.00044 0.00002 0.00580 0.00573 1.89374 A8 1.89501 0.00019 -0.00042 -0.00078 -0.00126 1.89375 A9 1.86783 -0.00012 -0.00026 0.00051 0.00032 1.86815 A10 1.88842 -0.00033 0.00068 -0.00254 -0.00194 1.88648 A11 1.90792 0.00055 0.00087 0.00414 0.00493 1.91285 A12 1.91448 -0.00031 -0.00103 -0.00181 -0.00290 1.91158 A13 1.90907 0.00162 0.00557 -0.00048 0.00505 1.91412 A14 1.94412 -0.00143 -0.00550 0.00025 -0.00528 1.93884 A15 1.89959 -0.00006 -0.00030 0.00054 0.00029 1.89989 A16 1.90373 0.00002 -0.00009 0.00008 -0.00001 1.90371 A17 1.91230 0.00002 -0.00003 0.00025 0.00022 1.91252 A18 1.91022 0.00007 -0.00020 0.00018 -0.00002 1.91020 A19 1.98894 -0.00004 0.00013 -0.00053 -0.00039 1.98854 A20 1.87890 -0.00003 0.00003 0.00009 0.00012 1.87902 A21 1.89105 -0.00001 0.00004 -0.00006 -0.00002 1.89103 A22 1.87915 -0.00001 0.00002 0.00010 0.00012 1.87927 D1 -3.11076 0.00077 0.00131 -0.00290 -0.00159 -3.11234 D2 1.10437 -0.00043 -0.00233 -0.00758 -0.00997 1.09440 D3 -0.95830 -0.00046 -0.00237 -0.00771 -0.01003 -0.96833 D4 -0.98663 0.00078 0.00082 -0.00325 -0.00242 -0.98905 D5 -3.05469 -0.00041 -0.00282 -0.00793 -0.01080 -3.06549 D6 1.16583 -0.00045 -0.00286 -0.00805 -0.01086 1.15497 D7 3.08280 -0.00003 0.00031 0.00069 0.00100 3.08380 D8 -1.14391 -0.00001 0.00021 0.00104 0.00126 -1.14265 D9 0.96102 -0.00000 0.00018 0.00095 0.00114 0.96215 D10 0.96675 0.00002 0.00021 0.00217 0.00238 0.96913 D11 3.02322 0.00004 0.00011 0.00253 0.00264 3.02586 D12 -1.15503 0.00004 0.00008 0.00243 0.00252 -1.15252 D13 1.41371 -0.00358 -0.00000 0.00000 -0.00000 1.41371 D14 -2.79186 -0.00151 0.00747 0.00030 0.00778 -2.78408 D15 -0.71028 -0.00144 0.00701 0.00238 0.00938 -0.70090 D16 -2.80947 -0.00173 0.00673 0.00114 0.00786 -2.80160 D17 -0.73186 0.00034 0.01420 0.00144 0.01564 -0.71621 D18 1.34972 0.00041 0.01374 0.00351 0.01724 1.36696 D19 -0.78827 -0.00154 0.00621 0.00441 0.01063 -0.77764 D20 1.28934 0.00053 0.01368 0.00471 0.01841 1.30775 D21 -2.91227 0.00060 0.01323 0.00679 0.02001 -2.89226 D22 -2.95510 0.00095 0.00302 -0.00005 0.00298 -2.95212 D23 1.25120 -0.00045 -0.00137 -0.00327 -0.00473 1.24647 D24 -0.84946 -0.00053 -0.00135 -0.00378 -0.00505 -0.85451 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.019850 0.001800 NO RMS Displacement 0.005582 0.001200 NO Predicted change in Energy=-2.091503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.095419 -0.387909 0.017730 2 6 0 0.046234 0.092870 1.388615 3 6 0 1.450022 -0.128185 1.914834 4 8 0 2.282446 0.930108 1.420980 5 1 0 3.203322 0.716013 1.601015 6 6 0 -1.424419 -0.156353 -0.536313 7 1 0 -1.448572 -0.482720 -1.577388 8 1 0 -2.157379 -0.751558 0.014966 9 1 0 -1.748925 0.896182 -0.495047 10 1 0 0.597425 0.077244 -0.560906 11 1 0 1.439238 -0.108321 3.011296 12 1 0 1.815904 -1.105018 1.582216 13 1 0 -0.652622 -0.473656 2.013740 14 1 0 -0.207456 1.159759 1.505606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459636 0.000000 3 C 2.460659 1.515386 0.000000 4 O 3.059497 2.388025 1.434157 0.000000 5 H 3.821926 3.225000 1.971094 0.962424 0.000000 6 C 1.458363 2.435216 3.777740 4.330386 5.171573 7 H 2.093900 3.370893 4.552269 4.990671 5.760150 8 H 2.093783 2.730545 4.124492 4.951457 5.779829 9 H 2.155439 2.723249 4.134020 4.463661 5.380584 10 H 1.015490 2.026003 2.626482 2.737616 3.445667 11 H 3.375614 2.148030 1.096695 2.078085 2.404248 12 H 2.571967 2.145728 1.094854 2.094133 2.289418 13 H 2.074098 1.095506 2.133130 3.307045 4.056348 14 H 2.149792 1.102859 2.138575 2.501903 3.440846 6 7 8 9 10 6 C 0.000000 7 H 1.091300 0.000000 8 H 1.093347 1.763596 0.000000 9 H 1.102197 1.778496 1.772567 0.000000 10 H 2.035442 2.352212 2.933852 2.486033 0.000000 11 H 4.559425 5.434670 4.725188 4.844363 3.674739 12 H 3.985953 4.585538 4.285812 4.585611 2.734119 13 H 2.683118 3.678291 2.517265 3.061430 2.914603 14 H 2.717091 3.707150 3.110842 2.539333 2.467822 11 12 13 14 11 H 0.000000 12 H 1.782568 0.000000 13 H 2.346160 2.584270 0.000000 14 H 2.566463 3.037939 1.767602 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.9067229 2.4018943 2.2558394 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.0232550859 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.93D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000306 -0.000390 0.001699 Rot= 1.000000 -0.000015 0.000161 -0.000194 Ang= -0.03 deg. 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) = -249.780288714 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000846915 0.002778853 -0.001069251 2 6 -0.001059244 -0.004309869 0.000722738 3 6 -0.000469500 0.003172634 0.002956686 4 8 0.000624109 -0.001653806 -0.002624059 5 1 0.000018246 0.000002999 0.000018115 6 6 0.000063497 -0.000004893 0.000026877 7 1 0.000003191 0.000002716 0.000004883 8 1 -0.000040657 -0.000004636 -0.000002625 9 1 -0.000004200 0.000005634 -0.000005787 10 1 0.000014771 0.000039282 0.000043035 11 1 0.000026181 -0.000045182 -0.000018011 12 1 -0.000062158 0.000023761 0.000011897 13 1 -0.000007977 0.000050865 -0.000069338 14 1 0.000046827 -0.000058357 0.000004839 ------------------------------------------------------------------- Cartesian Forces: Max 0.004309869 RMS 0.001183938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002933290 RMS 0.000636552 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 10 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.25D-05 DEPred=-2.09D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 1.9224D+00 1.4463D-01 Trust test= 1.08D+00 RLast= 4.82D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00209 0.00371 0.00467 0.01775 0.02744 Eigenvalues --- 0.05213 0.05359 0.05757 0.07103 0.07633 Eigenvalues --- 0.09061 0.11052 0.11696 0.13019 0.13395 Eigenvalues --- 0.15442 0.16081 0.16446 0.17165 0.21534 Eigenvalues --- 0.24719 0.25958 0.30017 0.32051 0.33678 Eigenvalues --- 0.33828 0.34496 0.34676 0.34839 0.35270 Eigenvalues --- 0.37396 0.39516 0.42081 0.45418 0.55292 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.91375500D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06177 -0.06177 Iteration 1 RMS(Cart)= 0.00130809 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75831 -0.00007 -0.00003 0.00004 0.00001 2.75832 R2 2.75591 -0.00003 0.00005 -0.00016 -0.00011 2.75580 R3 1.91900 0.00000 0.00000 0.00001 0.00001 1.91901 R4 2.86366 0.00003 0.00009 0.00010 0.00019 2.86386 R5 2.07021 -0.00006 -0.00002 -0.00016 -0.00017 2.07003 R6 2.08410 -0.00007 -0.00001 -0.00019 -0.00019 2.08391 R7 2.71016 0.00005 0.00001 0.00017 0.00018 2.71034 R8 2.07245 -0.00002 -0.00004 -0.00007 -0.00011 2.07234 R9 2.06897 -0.00005 0.00002 -0.00011 -0.00010 2.06888 R10 1.81872 0.00002 0.00000 0.00004 0.00004 1.81876 R11 2.06226 -0.00000 0.00000 -0.00001 -0.00001 2.06225 R12 2.06613 0.00003 -0.00001 0.00006 0.00005 2.06618 R13 2.08285 0.00001 -0.00000 0.00002 0.00001 2.08286 A1 1.97463 0.00004 -0.00003 0.00016 0.00013 1.97476 A2 1.89449 -0.00006 -0.00005 -0.00063 -0.00068 1.89381 A3 1.90980 0.00001 0.00001 -0.00018 -0.00017 1.90963 A4 1.94764 -0.00011 -0.00018 -0.00058 -0.00076 1.94688 A5 1.87936 0.00114 0.00030 -0.00011 0.00019 1.87954 A6 1.97789 -0.00106 -0.00037 0.00030 -0.00007 1.97783 A7 1.89374 0.00020 0.00035 0.00062 0.00097 1.89471 A8 1.89375 -0.00007 -0.00008 -0.00025 -0.00033 1.89342 A9 1.86815 -0.00004 0.00002 0.00008 0.00010 1.86825 A10 1.88648 -0.00016 -0.00012 -0.00067 -0.00079 1.88569 A11 1.91285 0.00033 0.00030 0.00044 0.00075 1.91360 A12 1.91158 -0.00027 -0.00018 -0.00022 -0.00040 1.91118 A13 1.91412 0.00122 0.00031 0.00004 0.00035 1.91447 A14 1.93884 -0.00109 -0.00033 0.00047 0.00015 1.93899 A15 1.89989 -0.00003 0.00002 -0.00006 -0.00005 1.89984 A16 1.90371 0.00000 -0.00000 0.00004 0.00004 1.90375 A17 1.91252 -0.00002 0.00001 -0.00010 -0.00009 1.91243 A18 1.91020 0.00005 -0.00000 0.00018 0.00018 1.91038 A19 1.98854 0.00000 -0.00002 0.00006 0.00004 1.98858 A20 1.87902 -0.00001 0.00001 -0.00006 -0.00006 1.87896 A21 1.89103 -0.00000 -0.00000 -0.00004 -0.00004 1.89098 A22 1.87927 -0.00002 0.00001 -0.00004 -0.00003 1.87924 D1 -3.11234 0.00063 -0.00010 0.00158 0.00148 -3.11087 D2 1.09440 -0.00027 -0.00062 0.00123 0.00061 1.09501 D3 -0.96833 -0.00034 -0.00062 0.00103 0.00041 -0.96791 D4 -0.98905 0.00063 -0.00015 0.00101 0.00086 -0.98819 D5 -3.06549 -0.00027 -0.00067 0.00066 -0.00000 -3.06550 D6 1.15497 -0.00035 -0.00067 0.00046 -0.00021 1.15476 D7 3.08380 -0.00002 0.00006 -0.00009 -0.00002 3.08378 D8 -1.14265 -0.00002 0.00008 -0.00012 -0.00004 -1.14269 D9 0.96215 -0.00001 0.00007 0.00000 0.00007 0.96222 D10 0.96913 0.00001 0.00015 0.00074 0.00088 0.97001 D11 3.02586 0.00002 0.00016 0.00071 0.00087 3.02673 D12 -1.15252 0.00003 0.00016 0.00082 0.00098 -1.15154 D13 1.41371 -0.00293 -0.00000 0.00000 0.00000 1.41371 D14 -2.78408 -0.00136 0.00048 -0.00009 0.00039 -2.78369 D15 -0.70090 -0.00135 0.00058 -0.00004 0.00054 -0.70036 D16 -2.80160 -0.00147 0.00049 -0.00009 0.00039 -2.80121 D17 -0.71621 0.00011 0.00097 -0.00019 0.00078 -0.71543 D18 1.36696 0.00011 0.00107 -0.00013 0.00093 1.36790 D19 -0.77764 -0.00145 0.00066 0.00019 0.00085 -0.77679 D20 1.30775 0.00013 0.00114 0.00010 0.00124 1.30899 D21 -2.89226 0.00013 0.00124 0.00016 0.00139 -2.89087 D22 -2.95212 0.00069 0.00018 -0.00387 -0.00369 -2.95581 D23 1.24647 -0.00032 -0.00029 -0.00403 -0.00432 1.24215 D24 -0.85451 -0.00040 -0.00031 -0.00428 -0.00459 -0.85911 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.004384 0.001800 NO RMS Displacement 0.001309 0.001200 NO Predicted change in Energy=-4.304003D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.095717 -0.388813 0.018529 2 6 0 0.045829 0.092358 1.389294 3 6 0 1.450092 -0.128636 1.914567 4 8 0 2.281294 0.930180 1.419500 5 1 0 3.202329 0.718333 1.601485 6 6 0 -1.424101 -0.156116 -0.536360 7 1 0 -1.447900 -0.482915 -1.577305 8 1 0 -2.158156 -0.750287 0.014632 9 1 0 -1.747534 0.896786 -0.495823 10 1 0 0.597747 0.076138 -0.559534 11 1 0 1.440825 -0.109246 3.010994 12 1 0 1.815589 -1.105260 1.581086 13 1 0 -0.653359 -0.473444 2.014542 14 1 0 -0.207138 1.159375 1.505737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459642 0.000000 3 C 2.460118 1.515488 0.000000 4 O 3.058209 2.387501 1.434252 0.000000 5 H 3.822124 3.224959 1.971221 0.962447 0.000000 6 C 1.458305 2.435277 3.777404 4.328438 5.170967 7 H 2.093786 3.370886 4.551598 4.988443 5.759543 8 H 2.093879 2.730805 4.125004 4.950387 5.780116 9 H 2.155417 2.723402 4.133556 4.461057 5.378819 10 H 1.015494 2.025539 2.624806 2.735013 3.444745 11 H 3.375494 2.148620 1.096637 2.078375 2.403019 12 H 2.570598 2.145489 1.094803 2.094280 2.291060 13 H 2.074173 1.095414 2.133868 3.307026 4.056757 14 H 2.149671 1.102758 2.138346 2.500452 3.439209 6 7 8 9 10 6 C 0.000000 7 H 1.091297 0.000000 8 H 1.093374 1.763580 0.000000 9 H 1.102204 1.778470 1.772575 0.000000 10 H 2.035276 2.352247 2.933878 2.485531 0.000000 11 H 4.560012 5.434781 4.726709 4.845152 3.673393 12 H 3.984977 4.584006 4.286074 4.584494 2.731501 13 H 2.683624 3.678688 2.518073 3.062137 2.914305 14 H 2.716923 3.706986 3.110734 2.539294 2.467101 11 12 13 14 11 H 0.000000 12 H 1.782450 0.000000 13 H 2.347586 2.585107 0.000000 14 H 2.567290 3.037380 1.767510 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.8954029 2.4033179 2.2569666 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.0382908577 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.93D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000638 -0.000586 -0.000046 Rot= 1.000000 0.000056 -0.000062 -0.000014 Ang= 0.01 deg. 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) = -249.780289211 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000857012 0.002808809 -0.001067908 2 6 -0.000987174 -0.004307964 0.000718774 3 6 -0.000536492 0.003204428 0.002879981 4 8 0.000650855 -0.001705202 -0.002546748 5 1 0.000007197 -0.000004483 0.000003434 6 6 0.000011949 -0.000003691 0.000012207 7 1 -0.000002636 0.000002150 -0.000000531 8 1 -0.000018951 -0.000000281 -0.000001995 9 1 -0.000003077 0.000003128 -0.000000645 10 1 0.000016194 0.000011493 0.000000634 11 1 0.000001850 -0.000005232 0.000001051 12 1 -0.000009024 0.000001714 0.000009227 13 1 0.000002240 0.000004028 -0.000020671 14 1 0.000010055 -0.000008894 0.000013190 ------------------------------------------------------------------- Cartesian Forces: Max 0.004307964 RMS 0.001180031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002916252 RMS 0.000631432 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 10 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.97D-07 DEPred=-4.30D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 8.34D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00209 0.00371 0.00467 0.01838 0.02724 Eigenvalues --- 0.05205 0.05321 0.05753 0.07085 0.07633 Eigenvalues --- 0.09077 0.10961 0.11688 0.12216 0.13399 Eigenvalues --- 0.15436 0.16045 0.16332 0.16957 0.20634 Eigenvalues --- 0.23936 0.26021 0.30043 0.32086 0.33687 Eigenvalues --- 0.33836 0.34496 0.34682 0.34823 0.35130 Eigenvalues --- 0.37136 0.39473 0.42026 0.45458 0.55272 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.04573878D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15099 -0.16479 0.01380 Iteration 1 RMS(Cart)= 0.00035439 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75832 -0.00002 0.00001 -0.00003 -0.00002 2.75830 R2 2.75580 0.00001 -0.00003 0.00004 0.00002 2.75581 R3 1.91901 0.00002 0.00000 0.00004 0.00004 1.91905 R4 2.86386 0.00001 0.00001 0.00006 0.00007 2.86392 R5 2.07003 -0.00002 -0.00002 -0.00002 -0.00004 2.06999 R6 2.08391 -0.00001 -0.00003 -0.00001 -0.00004 2.08388 R7 2.71034 -0.00000 0.00003 -0.00001 0.00001 2.71035 R8 2.07234 0.00000 -0.00001 0.00000 -0.00000 2.07234 R9 2.06888 -0.00001 -0.00002 -0.00001 -0.00003 2.06885 R10 1.81876 0.00001 0.00001 0.00001 0.00002 1.81878 R11 2.06225 0.00000 -0.00000 0.00000 0.00000 2.06226 R12 2.06618 0.00001 0.00001 0.00002 0.00003 2.06621 R13 2.08286 0.00000 0.00000 0.00001 0.00001 2.08287 A1 1.97476 -0.00000 0.00003 -0.00002 0.00001 1.97477 A2 1.89381 -0.00001 -0.00009 -0.00004 -0.00013 1.89368 A3 1.90963 0.00001 -0.00003 0.00003 0.00000 1.90963 A4 1.94688 -0.00001 -0.00007 -0.00016 -0.00023 1.94665 A5 1.87954 0.00113 -0.00004 0.00000 -0.00004 1.87950 A6 1.97783 -0.00110 0.00007 0.00008 0.00015 1.97798 A7 1.89471 0.00012 0.00007 0.00012 0.00019 1.89490 A8 1.89342 -0.00007 -0.00003 -0.00005 -0.00009 1.89334 A9 1.86825 -0.00003 0.00001 0.00002 0.00003 1.86828 A10 1.88569 -0.00003 -0.00009 -0.00011 -0.00020 1.88549 A11 1.91360 0.00027 0.00004 0.00004 0.00008 1.91368 A12 1.91118 -0.00025 -0.00002 0.00003 0.00001 1.91119 A13 1.91447 0.00118 -0.00002 0.00005 0.00003 1.91450 A14 1.93899 -0.00115 0.00009 0.00001 0.00011 1.93910 A15 1.89984 -0.00001 -0.00001 -0.00002 -0.00003 1.89981 A16 1.90375 -0.00001 0.00001 -0.00002 -0.00002 1.90374 A17 1.91243 -0.00000 -0.00002 -0.00000 -0.00002 1.91241 A18 1.91038 0.00002 0.00003 0.00012 0.00014 1.91052 A19 1.98858 -0.00000 0.00001 -0.00002 -0.00001 1.98857 A20 1.87896 -0.00001 -0.00001 -0.00003 -0.00004 1.87892 A21 1.89098 -0.00000 -0.00001 -0.00003 -0.00004 1.89094 A22 1.87924 -0.00001 -0.00001 -0.00004 -0.00004 1.87920 D1 -3.11087 0.00059 0.00025 0.00022 0.00046 -3.11041 D2 1.09501 -0.00026 0.00023 0.00016 0.00039 1.09540 D3 -0.96791 -0.00033 0.00020 0.00008 0.00028 -0.96763 D4 -0.98819 0.00059 0.00016 0.00021 0.00038 -0.98781 D5 -3.06550 -0.00026 0.00015 0.00016 0.00031 -3.06519 D6 1.15476 -0.00033 0.00012 0.00008 0.00020 1.15496 D7 3.08378 -0.00001 -0.00002 -0.00002 -0.00004 3.08374 D8 -1.14269 -0.00000 -0.00002 0.00001 -0.00001 -1.14270 D9 0.96222 -0.00000 -0.00000 0.00004 0.00003 0.96226 D10 0.97001 0.00000 0.00010 0.00003 0.00013 0.97014 D11 3.02673 0.00000 0.00009 0.00006 0.00015 3.02688 D12 -1.15154 0.00001 0.00011 0.00008 0.00020 -1.15134 D13 1.41371 -0.00292 0.00000 0.00000 0.00000 1.41371 D14 -2.78369 -0.00135 -0.00005 0.00001 -0.00004 -2.78373 D15 -0.70036 -0.00135 -0.00005 0.00003 -0.00001 -0.70038 D16 -2.80121 -0.00145 -0.00005 -0.00002 -0.00007 -2.80128 D17 -0.71543 0.00011 -0.00010 -0.00000 -0.00010 -0.71553 D18 1.36790 0.00011 -0.00010 0.00002 -0.00008 1.36782 D19 -0.77679 -0.00146 -0.00002 0.00004 0.00003 -0.77677 D20 1.30899 0.00011 -0.00007 0.00006 -0.00001 1.30898 D21 -2.89087 0.00011 -0.00007 0.00008 0.00001 -2.89086 D22 -2.95581 0.00066 -0.00060 0.00013 -0.00047 -2.95628 D23 1.24215 -0.00032 -0.00059 0.00012 -0.00047 1.24168 D24 -0.85911 -0.00035 -0.00062 0.00010 -0.00052 -0.85963 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000887 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-2.175458D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4596 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4583 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0155 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5155 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0954 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1028 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4343 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0966 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0948 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9624 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0934 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.1454 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.5075 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.4137 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.5482 -DE/DX = 0.0 ! ! A5 A(1,2,13) 107.6899 -DE/DX = 0.0011 ! ! A6 A(1,2,14) 113.3211 -DE/DX = -0.0011 ! ! A7 A(3,2,13) 108.5592 -DE/DX = 0.0001 ! ! A8 A(3,2,14) 108.4851 -DE/DX = -0.0001 ! ! A9 A(13,2,14) 107.0429 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.0419 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.6412 -DE/DX = 0.0003 ! ! A12 A(2,3,12) 109.5027 -DE/DX = -0.0002 ! ! A13 A(4,3,11) 109.6913 -DE/DX = 0.0012 ! ! A14 A(4,3,12) 111.0958 -DE/DX = -0.0011 ! ! A15 A(11,3,12) 108.8529 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.077 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5742 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.4565 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.9372 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.6565 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3454 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.6728 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.2395 -DE/DX = 0.0006 ! ! D2 D(6,1,2,13) 62.7395 -DE/DX = -0.0003 ! ! D3 D(6,1,2,14) -55.4574 -DE/DX = -0.0003 ! ! D4 D(10,1,2,3) -56.619 -DE/DX = 0.0006 ! ! D5 D(10,1,2,13) -175.6401 -DE/DX = -0.0003 ! ! D6 D(10,1,2,14) 66.1631 -DE/DX = -0.0003 ! ! D7 D(2,1,6,7) 176.6874 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.4714 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 55.1314 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 55.5777 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 173.4189 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -65.9783 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 80.9998 -DE/DX = -0.0029 ! ! D14 D(1,2,3,11) -159.4938 -DE/DX = -0.0014 ! ! D15 D(1,2,3,12) -40.1278 -DE/DX = -0.0014 ! ! D16 D(13,2,3,4) -160.4976 -DE/DX = -0.0015 ! ! D17 D(13,2,3,11) -40.9912 -DE/DX = 0.0001 ! ! D18 D(13,2,3,12) 78.3748 -DE/DX = 0.0001 ! ! D19 D(14,2,3,4) -44.5069 -DE/DX = -0.0015 ! ! D20 D(14,2,3,11) 74.9995 -DE/DX = 0.0001 ! ! D21 D(14,2,3,12) -165.6345 -DE/DX = 0.0001 ! ! D22 D(2,3,4,5) -169.3554 -DE/DX = 0.0007 ! ! D23 D(11,3,4,5) 71.1699 -DE/DX = -0.0003 ! ! D24 D(12,3,4,5) -49.2231 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02042364 RMS(Int)= 0.01634247 Iteration 2 RMS(Cart)= 0.00040890 RMS(Int)= 0.01634062 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.01634062 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.01634062 Iteration 1 RMS(Cart)= 0.01311679 RMS(Int)= 0.01043543 Iteration 2 RMS(Cart)= 0.00840873 RMS(Int)= 0.01157759 Iteration 3 RMS(Cart)= 0.00538359 RMS(Int)= 0.01328141 Iteration 4 RMS(Cart)= 0.00344434 RMS(Int)= 0.01463499 Iteration 5 RMS(Cart)= 0.00220274 RMS(Int)= 0.01557900 Iteration 6 RMS(Cart)= 0.00140837 RMS(Int)= 0.01620860 Iteration 7 RMS(Cart)= 0.00090034 RMS(Int)= 0.01662041 Iteration 8 RMS(Cart)= 0.00057552 RMS(Int)= 0.01688716 Iteration 9 RMS(Cart)= 0.00036786 RMS(Int)= 0.01705902 Iteration 10 RMS(Cart)= 0.00023512 RMS(Int)= 0.01716940 Iteration 11 RMS(Cart)= 0.00015028 RMS(Int)= 0.01724017 Iteration 12 RMS(Cart)= 0.00009605 RMS(Int)= 0.01728548 Iteration 13 RMS(Cart)= 0.00006139 RMS(Int)= 0.01731448 Iteration 14 RMS(Cart)= 0.00003924 RMS(Int)= 0.01733303 Iteration 15 RMS(Cart)= 0.00002508 RMS(Int)= 0.01734489 Iteration 16 RMS(Cart)= 0.00001603 RMS(Int)= 0.01735247 Iteration 17 RMS(Cart)= 0.00001024 RMS(Int)= 0.01735732 Iteration 18 RMS(Cart)= 0.00000655 RMS(Int)= 0.01736042 Iteration 19 RMS(Cart)= 0.00000418 RMS(Int)= 0.01736240 Iteration 20 RMS(Cart)= 0.00000267 RMS(Int)= 0.01736366 Iteration 21 RMS(Cart)= 0.00000171 RMS(Int)= 0.01736447 Iteration 22 RMS(Cart)= 0.00000109 RMS(Int)= 0.01736499 Iteration 23 RMS(Cart)= 0.00000070 RMS(Int)= 0.01736532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.109581 -0.402876 0.009458 2 6 0 0.066946 0.124973 1.358933 3 6 0 1.465189 -0.142609 1.878865 4 8 0 2.295436 0.968255 1.510807 5 1 0 3.212238 0.756450 1.713229 6 6 0 -1.444191 -0.166175 -0.528591 7 1 0 -1.493862 -0.529958 -1.556369 8 1 0 -2.177960 -0.726502 0.057356 9 1 0 -1.748149 0.893324 -0.520501 10 1 0 0.580689 0.028266 -0.598078 11 1 0 1.439589 -0.151409 2.975210 12 1 0 1.821234 -1.115608 1.525152 13 1 0 -0.640555 -0.449741 1.966444 14 1 0 -0.167224 1.192065 1.509430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459750 0.000000 3 C 2.458113 1.515590 0.000000 4 O 3.149310 2.387542 1.434851 0.000000 5 H 3.909138 3.227562 1.971783 0.962478 0.000000 6 C 1.458324 2.435375 3.776360 4.408048 5.249699 7 H 2.093847 3.371059 4.550478 5.100097 5.873032 8 H 2.094092 2.731065 4.114774 4.999599 5.830550 9 H 2.155434 2.723455 4.141938 4.525749 5.441850 10 H 1.015606 2.025630 2.635675 2.875992 3.577352 11 H 3.355421 2.138431 1.096679 2.032386 2.357772 12 H 2.556044 2.155040 1.094809 2.137184 2.339843 13 H 2.028281 1.095410 2.129825 3.292166 4.045124 14 H 2.190223 1.102801 2.140703 2.472809 3.413511 6 7 8 9 10 6 C 0.000000 7 H 1.091390 0.000000 8 H 1.093489 1.763725 0.000000 9 H 1.102267 1.778599 1.772708 0.000000 10 H 2.035381 2.352381 2.934181 2.485524 0.000000 11 H 4.537954 5.411436 4.683083 4.844908 3.679453 12 H 3.972693 4.563838 4.277778 4.578318 2.712103 13 H 2.636559 3.625573 2.466745 3.035701 2.880399 14 H 2.762063 3.758251 3.135679 2.590211 2.520990 11 12 13 14 11 H 0.000000 12 H 1.782695 0.000000 13 H 2.331010 2.588151 0.000000 14 H 2.556419 3.046238 1.768737 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.5609694 2.3281557 2.2238313 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.5533356452 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.78D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.009910 0.019974 0.009276 Rot= 0.999976 -0.005373 0.001349 -0.004250 Ang= -0.80 deg. 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) = -249.777417508 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003043348 0.009251703 -0.004138747 2 6 -0.003906512 -0.015874784 0.003557968 3 6 -0.003574893 0.011018465 0.015087070 4 8 0.003713871 -0.004612552 -0.009793071 5 1 0.000273206 0.000043281 -0.000047110 6 6 -0.000338752 0.000599347 -0.000596440 7 1 -0.000019018 -0.000022300 0.000050356 8 1 0.000114714 -0.000041682 0.000160732 9 1 -0.000045899 -0.000357461 -0.000109132 10 1 -0.000324186 -0.000027056 -0.001499619 11 1 -0.002181169 -0.005313723 0.000593217 12 1 0.002810039 0.003040113 -0.003041574 13 1 0.000316096 0.002666859 0.004593712 14 1 0.000119154 -0.000370211 -0.004817363 ------------------------------------------------------------------- Cartesian Forces: Max 0.015874784 RMS 0.004878400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010260519 RMS 0.002607985 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 11 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00209 0.00370 0.00467 0.01841 0.02723 Eigenvalues --- 0.05158 0.05249 0.05917 0.07089 0.07634 Eigenvalues --- 0.09041 0.11042 0.11678 0.12168 0.13430 Eigenvalues --- 0.15444 0.16073 0.16331 0.16958 0.20546 Eigenvalues --- 0.23927 0.26040 0.30054 0.32087 0.33685 Eigenvalues --- 0.33833 0.34499 0.34681 0.34829 0.35130 Eigenvalues --- 0.37125 0.39428 0.42044 0.45458 0.55273 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.49425340D-03 EMin= 2.08624787D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03160858 RMS(Int)= 0.00104953 Iteration 2 RMS(Cart)= 0.00108860 RMS(Int)= 0.00027741 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00027741 Iteration 1 RMS(Cart)= 0.00001273 RMS(Int)= 0.00001002 Iteration 2 RMS(Cart)= 0.00000812 RMS(Int)= 0.00001112 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00001275 Iteration 4 RMS(Cart)= 0.00000331 RMS(Int)= 0.00001405 Iteration 5 RMS(Cart)= 0.00000211 RMS(Int)= 0.00001495 Iteration 6 RMS(Cart)= 0.00000135 RMS(Int)= 0.00001556 Iteration 7 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75853 0.00198 0.00000 0.00323 0.00323 2.76176 R2 2.75583 0.00048 0.00000 0.00085 0.00085 2.75668 R3 1.91922 0.00067 0.00000 0.00092 0.00092 1.92014 R4 2.86405 0.00118 0.00000 0.00491 0.00491 2.86896 R5 2.07002 0.00094 0.00000 -0.00036 -0.00036 2.06967 R6 2.08399 -0.00104 0.00000 -0.00162 -0.00162 2.08237 R7 2.71147 0.00129 0.00000 0.00004 0.00004 2.71151 R8 2.07242 0.00069 0.00000 0.00030 0.00030 2.07273 R9 2.06889 -0.00081 0.00000 -0.00079 -0.00079 2.06810 R10 1.81882 0.00024 0.00000 0.00042 0.00042 1.81923 R11 2.06243 -0.00004 0.00000 -0.00016 -0.00016 2.06227 R12 2.06639 0.00003 0.00000 0.00021 0.00021 2.06660 R13 2.08298 -0.00033 0.00000 -0.00034 -0.00034 2.08264 A1 1.97475 -0.00000 0.00000 -0.00168 -0.00168 1.97307 A2 1.89369 0.00109 0.00000 0.00408 0.00408 1.89777 A3 1.90964 -0.00084 0.00000 -0.00349 -0.00349 1.90615 A4 1.94428 0.00216 0.00000 0.00996 0.00940 1.95369 A5 1.81819 0.00566 0.00000 0.04596 0.04581 1.86400 A6 2.03798 -0.00669 0.00000 -0.04861 -0.04847 1.98951 A7 1.88913 -0.00216 0.00000 0.00371 0.00299 1.89212 A8 1.89644 0.00132 0.00000 -0.00329 -0.00369 1.89275 A9 1.87008 -0.00010 0.00000 -0.00310 -0.00257 1.86751 A10 1.88509 0.00117 0.00000 0.00593 0.00527 1.89035 A11 1.89952 -0.00060 0.00000 0.01025 0.00962 1.90914 A12 1.92421 0.00030 0.00000 -0.00905 -0.00950 1.91472 A13 1.85059 0.00628 0.00000 0.05300 0.05268 1.90326 A14 2.00095 -0.00657 0.00000 -0.05083 -0.05091 1.95004 A15 1.90016 -0.00020 0.00000 -0.00459 -0.00412 1.89604 A16 1.90376 0.00024 0.00000 -0.00124 -0.00124 1.90252 A17 1.91240 0.00001 0.00000 -0.00039 -0.00039 1.91201 A18 1.91053 -0.00035 0.00000 0.00013 0.00013 1.91066 A19 1.98851 0.00032 0.00000 0.00083 0.00083 1.98934 A20 1.87893 0.00009 0.00000 -0.00009 -0.00009 1.87884 A21 1.89099 -0.00009 0.00000 -0.00015 -0.00015 1.89084 A22 1.87923 0.00001 0.00000 -0.00039 -0.00039 1.87884 D1 3.14132 0.00120 0.00000 0.01877 0.01885 -3.12302 D2 1.10858 -0.00048 0.00000 -0.01624 -0.01673 1.09185 D3 -0.94924 -0.00064 0.00000 -0.01788 -0.01747 -0.96671 D4 -1.01927 0.00090 0.00000 0.01613 0.01621 -1.00307 D5 -3.05201 -0.00078 0.00000 -0.01888 -0.01937 -3.07139 D6 1.17335 -0.00094 0.00000 -0.02052 -0.02011 1.15324 D7 3.08374 0.00050 0.00000 0.00222 0.00223 3.08597 D8 -1.14270 0.00041 0.00000 0.00197 0.00197 -1.14073 D9 0.96226 0.00039 0.00000 0.00213 0.00213 0.96439 D10 0.97014 -0.00028 0.00000 0.00062 0.00062 0.97075 D11 3.02688 -0.00037 0.00000 0.00036 0.00036 3.02724 D12 -1.15135 -0.00039 0.00000 0.00052 0.00052 -1.15083 D13 1.57079 -0.01026 0.00000 0.00000 -0.00000 1.57079 D14 -2.71070 -0.00257 0.00000 0.07067 0.07076 -2.63995 D15 -0.62771 -0.00301 0.00000 0.06594 0.06589 -0.56183 D16 -2.72346 -0.00355 0.00000 0.06260 0.06262 -2.66084 D17 -0.72177 0.00413 0.00000 0.13328 0.13337 -0.58839 D18 1.36122 0.00370 0.00000 0.12854 0.12851 1.48973 D19 -0.69825 -0.00414 0.00000 0.05918 0.05922 -0.63903 D20 1.30344 0.00355 0.00000 0.12986 0.12998 1.43342 D21 -2.89676 0.00312 0.00000 0.12513 0.12511 -2.77165 D22 -2.99205 0.00213 0.00000 0.01985 0.01992 -2.97213 D23 1.25739 -0.00092 0.00000 -0.02174 -0.02250 1.23489 D24 -0.83942 -0.00112 0.00000 -0.02252 -0.02183 -0.86125 Item Value Threshold Converged? Maximum Force 0.003736 0.000450 NO RMS Force 0.001374 0.000300 NO Maximum Displacement 0.123937 0.001800 NO RMS Displacement 0.031597 0.001200 NO Predicted change in Energy=-1.367445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.114034 -0.415535 0.012902 2 6 0 0.063245 0.113815 1.363541 3 6 0 1.464488 -0.136554 1.891483 4 8 0 2.289324 0.979825 1.527897 5 1 0 3.208111 0.766794 1.720858 6 6 0 -1.445671 -0.166210 -0.528019 7 1 0 -1.497425 -0.533018 -1.554530 8 1 0 -2.186410 -0.716814 0.058581 9 1 0 -1.738994 0.896118 -0.524225 10 1 0 0.579417 0.007939 -0.597215 11 1 0 1.432602 -0.216993 2.984903 12 1 0 1.850466 -1.075564 1.482865 13 1 0 -0.648307 -0.414936 2.006678 14 1 0 -0.157013 1.189588 1.455624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461461 0.000000 3 C 2.469540 1.518186 0.000000 4 O 3.165181 2.394245 1.434869 0.000000 5 H 3.918120 3.231754 1.971134 0.962698 0.000000 6 C 1.458772 2.435825 3.784692 4.414790 5.252203 7 H 2.093899 3.371828 4.561262 5.111704 5.878754 8 H 2.094659 2.730167 4.126171 5.006961 5.836533 9 H 2.156255 2.724651 4.142988 4.521676 5.434241 10 H 1.016094 2.030322 2.645345 2.895591 3.585995 11 H 3.356232 2.147880 1.096839 2.071041 2.391251 12 H 2.540805 2.150121 1.094390 2.102201 2.300896 13 H 2.064120 1.095221 2.134167 3.286984 4.043530 14 H 2.158637 1.101944 2.139601 2.456377 3.401935 6 7 8 9 10 6 C 0.000000 7 H 1.091307 0.000000 8 H 1.093599 1.763691 0.000000 9 H 1.102086 1.778290 1.772398 0.000000 10 H 2.033740 2.349970 2.933450 2.483791 0.000000 11 H 4.541769 5.412152 4.680858 4.859220 3.689186 12 H 3.966750 4.552856 4.295771 4.560720 2.667636 13 H 2.668772 3.662942 2.500394 3.051873 2.909706 14 H 2.726475 3.718212 3.115213 2.551194 2.480478 11 12 13 14 11 H 0.000000 12 H 1.779852 0.000000 13 H 2.307875 2.637172 0.000000 14 H 2.616113 3.026818 1.766219 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.5260169 2.3188629 2.2155285 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.3489816411 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.82D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.001303 -0.001442 0.008693 Rot= 0.999998 -0.000690 0.000818 -0.001597 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.778829976 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001643042 0.004398946 -0.001654902 2 6 -0.001837637 -0.007058783 0.001312840 3 6 -0.001056434 0.004758023 0.005428173 4 8 0.001160495 -0.002365792 -0.004027794 5 1 -0.000058578 0.000042237 0.000019784 6 6 -0.000168682 0.000011050 -0.000071719 7 1 -0.000002681 -0.000019352 -0.000003293 8 1 0.000189161 0.000023051 0.000012663 9 1 0.000034090 -0.000024985 0.000022465 10 1 -0.000186452 -0.000051786 0.000075066 11 1 0.000067707 -0.000601693 -0.000146455 12 1 0.000334415 0.000333935 -0.000568302 13 1 -0.000239493 0.000518562 0.000375942 14 1 0.000121046 0.000036587 -0.000774467 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058783 RMS 0.001941048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004485845 RMS 0.000986165 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 11 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.41D-03 DEPred=-1.37D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 1.9224D+00 9.3549D-01 Trust test= 1.03D+00 RLast= 3.12D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00370 0.00467 0.01738 0.02719 Eigenvalues --- 0.05211 0.05292 0.05776 0.07081 0.07633 Eigenvalues --- 0.09118 0.11025 0.11683 0.12222 0.13460 Eigenvalues --- 0.15446 0.16053 0.16331 0.16950 0.20617 Eigenvalues --- 0.23944 0.26036 0.30064 0.32093 0.33686 Eigenvalues --- 0.33838 0.34498 0.34685 0.34836 0.35120 Eigenvalues --- 0.37143 0.39450 0.42062 0.45479 0.55273 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.91151176D-05 EMin= 2.08623732D-03 Quartic linear search produced a step of 0.16286. Iteration 1 RMS(Cart)= 0.00734830 RMS(Int)= 0.00007571 Iteration 2 RMS(Cart)= 0.00005149 RMS(Int)= 0.00005584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005584 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76176 -0.00025 0.00053 -0.00096 -0.00043 2.76133 R2 2.75668 -0.00004 0.00014 -0.00014 -0.00000 2.75668 R3 1.92014 -0.00019 0.00015 -0.00061 -0.00046 1.91968 R4 2.86896 0.00030 0.00080 0.00100 0.00180 2.87075 R5 2.06967 0.00013 -0.00006 -0.00033 -0.00039 2.06928 R6 2.08237 -0.00005 -0.00026 0.00041 0.00015 2.08252 R7 2.71151 -0.00016 0.00001 -0.00094 -0.00093 2.71058 R8 2.07273 -0.00010 0.00005 -0.00074 -0.00069 2.07204 R9 2.06810 0.00004 -0.00013 0.00062 0.00049 2.06858 R10 1.81923 -0.00006 0.00007 -0.00014 -0.00007 1.81916 R11 2.06227 0.00001 -0.00003 0.00008 0.00006 2.06233 R12 2.06660 -0.00013 0.00003 -0.00043 -0.00039 2.06621 R13 2.08264 -0.00003 -0.00006 0.00009 0.00004 2.08268 A1 1.97307 -0.00002 -0.00027 -0.00017 -0.00044 1.97263 A2 1.89777 0.00004 0.00066 -0.00118 -0.00051 1.89726 A3 1.90615 -0.00001 -0.00057 0.00064 0.00007 1.90622 A4 1.95369 -0.00008 0.00153 -0.00325 -0.00185 1.95183 A5 1.86400 0.00189 0.00746 -0.00003 0.00740 1.87139 A6 1.98951 -0.00199 -0.00789 -0.00119 -0.00908 1.98043 A7 1.89212 0.00027 0.00049 0.00662 0.00698 1.89910 A8 1.89275 0.00012 -0.00060 -0.00182 -0.00253 1.89023 A9 1.86751 -0.00009 -0.00042 0.00039 0.00008 1.86759 A10 1.89035 0.00002 0.00086 -0.00223 -0.00150 1.88885 A11 1.90914 0.00059 0.00157 0.00486 0.00632 1.91546 A12 1.91472 -0.00039 -0.00155 -0.00180 -0.00344 1.91127 A13 1.90326 0.00186 0.00858 -0.00133 0.00718 1.91044 A14 1.95004 -0.00199 -0.00829 0.00001 -0.00831 1.94173 A15 1.89604 -0.00003 -0.00067 0.00063 0.00005 1.89609 A16 1.90252 0.00003 -0.00020 0.00002 -0.00018 1.90234 A17 1.91201 0.00004 -0.00006 0.00055 0.00049 1.91250 A18 1.91066 -0.00020 0.00002 -0.00116 -0.00114 1.90952 A19 1.98934 -0.00001 0.00014 -0.00036 -0.00023 1.98911 A20 1.87884 0.00006 -0.00001 0.00032 0.00030 1.87914 A21 1.89084 0.00003 -0.00002 0.00036 0.00034 1.89118 A22 1.87884 0.00009 -0.00006 0.00034 0.00028 1.87911 D1 -3.12302 0.00093 0.00307 -0.00185 0.00123 -3.12179 D2 1.09185 -0.00053 -0.00272 -0.00805 -0.01087 1.08098 D3 -0.96671 -0.00052 -0.00285 -0.00782 -0.01058 -0.97729 D4 -1.00307 0.00093 0.00264 -0.00198 0.00066 -1.00240 D5 -3.07139 -0.00053 -0.00316 -0.00818 -0.01143 -3.08282 D6 1.15324 -0.00052 -0.00328 -0.00795 -0.01114 1.14209 D7 3.08597 0.00005 0.00036 -0.00047 -0.00011 3.08586 D8 -1.14073 0.00003 0.00032 -0.00045 -0.00012 -1.14085 D9 0.96439 -0.00002 0.00035 -0.00110 -0.00075 0.96364 D10 0.97075 0.00002 0.00010 0.00069 0.00079 0.97154 D11 3.02724 -0.00000 0.00006 0.00072 0.00077 3.02802 D12 -1.15083 -0.00004 0.00008 0.00006 0.00015 -1.15068 D13 1.57079 -0.00449 -0.00000 0.00000 -0.00000 1.57079 D14 -2.63995 -0.00190 0.01152 -0.00012 0.01142 -2.62853 D15 -0.56183 -0.00181 0.01073 0.00250 0.01321 -0.54861 D16 -2.66084 -0.00204 0.01020 0.00221 0.01242 -2.64842 D17 -0.58839 0.00054 0.02172 0.00209 0.02383 -0.56456 D18 1.48973 0.00063 0.02093 0.00471 0.02563 1.51536 D19 -0.63903 -0.00195 0.00965 0.00523 0.01488 -0.62416 D20 1.43342 0.00064 0.02117 0.00510 0.02629 1.45971 D21 -2.77165 0.00073 0.02038 0.00773 0.02809 -2.74356 D22 -2.97213 0.00114 0.00324 -0.01162 -0.00837 -2.98050 D23 1.23489 -0.00064 -0.00366 -0.01542 -0.01923 1.21566 D24 -0.86125 -0.00057 -0.00356 -0.01533 -0.01875 -0.88001 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.026015 0.001800 NO RMS Displacement 0.007352 0.001200 NO Predicted change in Energy=-3.672422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.114088 -0.417011 0.015015 2 6 0 0.061373 0.112859 1.365439 3 6 0 1.463909 -0.137440 1.892716 4 8 0 2.286250 0.979776 1.527995 5 1 0 3.204716 0.770932 1.726791 6 6 0 -1.445089 -0.167403 -0.527335 7 1 0 -1.496405 -0.534284 -1.553873 8 1 0 -2.185547 -0.718002 0.059236 9 1 0 -1.738130 0.895023 -0.523395 10 1 0 0.579964 0.006628 -0.593898 11 1 0 1.437924 -0.230760 2.984903 12 1 0 1.851915 -1.070125 1.471051 13 1 0 -0.656182 -0.403090 2.011942 14 1 0 -0.150809 1.191350 1.444754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461231 0.000000 3 C 2.468602 1.519137 0.000000 4 O 3.162554 2.393334 1.434377 0.000000 5 H 3.918654 3.231755 1.970553 0.962660 0.000000 6 C 1.458770 2.435275 3.784153 4.411722 5.251879 7 H 2.094269 3.371624 4.560693 5.108695 5.879361 8 H 2.093679 2.728579 4.125194 5.003665 5.835460 9 H 2.156115 2.723543 4.142056 4.517856 5.432353 10 H 1.015851 2.029587 2.642984 2.891515 3.585956 11 H 3.356139 2.153051 1.096474 2.075484 2.389097 12 H 2.532147 2.148639 1.094647 2.096183 2.298905 13 H 2.069246 1.095014 2.139993 3.287009 4.045512 14 H 2.152285 1.102023 2.138613 2.447641 3.393499 6 7 8 9 10 6 C 0.000000 7 H 1.091337 0.000000 8 H 1.093390 1.763742 0.000000 9 H 1.102106 1.778548 1.772424 0.000000 10 H 2.033607 2.350627 2.932528 2.483501 0.000000 11 H 4.544402 5.413215 4.682571 4.864449 3.687853 12 H 3.959632 4.544066 4.291656 4.552807 2.653539 13 H 2.669429 3.665818 2.500238 3.046907 2.913130 14 H 2.722224 3.712170 3.115356 2.545783 2.468542 11 12 13 14 11 H 0.000000 12 H 1.779795 0.000000 13 H 2.315520 2.651047 0.000000 14 H 2.630309 3.020904 1.766166 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.5202057 2.3211780 2.2177271 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.3928915702 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.82D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.001168 -0.001471 0.001374 Rot= 1.000000 0.000045 0.000059 -0.000136 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.778867099 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001094306 0.003340448 -0.001470988 2 6 -0.001168191 -0.005079771 0.000938134 3 6 -0.000841323 0.003388173 0.003667280 4 8 0.001010122 -0.001635356 -0.003202958 5 1 -0.000015211 0.000017526 -0.000008990 6 6 -0.000036244 -0.000001617 -0.000010872 7 1 0.000018884 -0.000000608 0.000024138 8 1 0.000020623 0.000000238 -0.000001064 9 1 0.000011165 -0.000007032 0.000001833 10 1 -0.000018973 -0.000010631 0.000055958 11 1 0.000004224 0.000003465 -0.000020833 12 1 -0.000043588 -0.000032440 -0.000000152 13 1 -0.000024854 0.000009772 0.000020699 14 1 -0.000010941 0.000007830 0.000007814 ------------------------------------------------------------------- Cartesian Forces: Max 0.005079771 RMS 0.001398732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003489773 RMS 0.000755647 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 11 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.71D-05 DEPred=-3.67D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-02 DXNew= 1.9224D+00 2.1307D-01 Trust test= 1.01D+00 RLast= 7.10D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00209 0.00370 0.00466 0.01719 0.02719 Eigenvalues --- 0.05213 0.05314 0.05744 0.07083 0.07637 Eigenvalues --- 0.09117 0.10992 0.11685 0.12243 0.13448 Eigenvalues --- 0.15438 0.16049 0.16333 0.16943 0.20665 Eigenvalues --- 0.23961 0.26040 0.30107 0.32092 0.33687 Eigenvalues --- 0.33839 0.34497 0.34682 0.34831 0.35124 Eigenvalues --- 0.37169 0.39443 0.42054 0.45455 0.55272 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.11253293D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99569 0.00431 Iteration 1 RMS(Cart)= 0.00041481 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76133 -0.00004 0.00000 -0.00010 -0.00010 2.76122 R2 2.75668 -0.00002 0.00000 -0.00004 -0.00004 2.75664 R3 1.91968 -0.00005 0.00000 -0.00011 -0.00011 1.91957 R4 2.87075 -0.00003 -0.00001 -0.00013 -0.00013 2.87062 R5 2.06928 0.00002 0.00000 0.00006 0.00006 2.06934 R6 2.08252 0.00001 -0.00000 0.00003 0.00003 2.08255 R7 2.71058 0.00013 0.00000 0.00027 0.00027 2.71085 R8 2.07204 -0.00002 0.00000 -0.00006 -0.00006 2.07198 R9 2.06858 0.00001 -0.00000 0.00004 0.00004 2.06862 R10 1.81916 -0.00002 0.00000 -0.00004 -0.00004 1.81912 R11 2.06233 -0.00002 -0.00000 -0.00006 -0.00006 2.06227 R12 2.06621 -0.00002 0.00000 -0.00004 -0.00004 2.06617 R13 2.08268 -0.00001 -0.00000 -0.00004 -0.00004 2.08264 A1 1.97263 0.00003 0.00000 0.00014 0.00014 1.97277 A2 1.89726 -0.00003 0.00000 -0.00019 -0.00019 1.89707 A3 1.90622 0.00001 -0.00000 0.00015 0.00015 1.90638 A4 1.95183 0.00008 0.00001 0.00023 0.00024 1.95208 A5 1.87139 0.00134 -0.00003 0.00007 0.00004 1.87143 A6 1.98043 -0.00136 0.00004 -0.00011 -0.00007 1.98036 A7 1.89910 0.00011 -0.00003 -0.00000 -0.00003 1.89907 A8 1.89023 -0.00009 0.00001 0.00000 0.00001 1.89024 A9 1.86759 -0.00003 -0.00000 -0.00021 -0.00021 1.86738 A10 1.88885 0.00007 0.00001 0.00024 0.00025 1.88910 A11 1.91546 0.00030 -0.00003 -0.00007 -0.00010 1.91535 A12 1.91127 -0.00036 0.00001 -0.00032 -0.00031 1.91096 A13 1.91044 0.00137 -0.00003 -0.00005 -0.00009 1.91036 A14 1.94173 -0.00137 0.00004 0.00027 0.00031 1.94204 A15 1.89609 0.00001 -0.00000 -0.00006 -0.00007 1.89602 A16 1.90234 0.00003 0.00000 0.00006 0.00006 1.90240 A17 1.91250 -0.00003 -0.00000 -0.00015 -0.00015 1.91235 A18 1.90952 -0.00001 0.00000 -0.00011 -0.00010 1.90941 A19 1.98911 -0.00000 0.00000 -0.00001 -0.00001 1.98911 A20 1.87914 0.00001 -0.00000 0.00006 0.00006 1.87921 A21 1.89118 0.00002 -0.00000 0.00009 0.00009 1.89127 A22 1.87911 0.00001 -0.00000 0.00012 0.00012 1.87923 D1 -3.12179 0.00070 -0.00001 -0.00056 -0.00057 -3.12235 D2 1.08098 -0.00034 0.00005 -0.00074 -0.00069 1.08029 D3 -0.97729 -0.00039 0.00005 -0.00046 -0.00041 -0.97771 D4 -1.00240 0.00071 -0.00000 -0.00041 -0.00041 -1.00281 D5 -3.08282 -0.00032 0.00005 -0.00058 -0.00053 -3.08335 D6 1.14209 -0.00037 0.00005 -0.00031 -0.00026 1.14184 D7 3.08586 -0.00000 0.00000 0.00002 0.00002 3.08588 D8 -1.14085 -0.00001 0.00000 -0.00006 -0.00006 -1.14091 D9 0.96364 -0.00000 0.00000 0.00001 0.00002 0.96365 D10 0.97154 0.00001 -0.00000 0.00005 0.00005 0.97159 D11 3.02802 0.00000 -0.00000 -0.00002 -0.00002 3.02799 D12 -1.15068 0.00001 -0.00000 0.00005 0.00005 -1.15063 D13 1.57079 -0.00349 0.00000 0.00000 0.00000 1.57079 D14 -2.62853 -0.00162 -0.00005 0.00003 -0.00001 -2.62855 D15 -0.54861 -0.00164 -0.00006 -0.00029 -0.00034 -0.54896 D16 -2.64842 -0.00171 -0.00005 0.00022 0.00017 -2.64825 D17 -0.56456 0.00016 -0.00010 0.00026 0.00016 -0.56440 D18 1.51536 0.00013 -0.00011 -0.00006 -0.00017 1.51519 D19 -0.62416 -0.00174 -0.00006 -0.00003 -0.00009 -0.62424 D20 1.45971 0.00013 -0.00011 0.00001 -0.00010 1.45960 D21 -2.74356 0.00011 -0.00012 -0.00031 -0.00043 -2.74399 D22 -2.98050 0.00081 0.00004 0.00038 0.00041 -2.98009 D23 1.21566 -0.00039 0.00008 0.00036 0.00044 1.21610 D24 -0.88001 -0.00042 0.00008 0.00030 0.00038 -0.87963 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001245 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-8.757099D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4612 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4588 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0159 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.5191 -DE/DX = 0.0 ! ! R5 R(2,13) 1.095 -DE/DX = 0.0 ! ! R6 R(2,14) 1.102 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4344 -DE/DX = 0.0001 ! ! R8 R(3,11) 1.0965 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0946 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9627 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0934 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1021 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.0233 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.7049 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.2185 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.8319 -DE/DX = 0.0001 ! ! A5 A(1,2,13) 107.2229 -DE/DX = 0.0013 ! ! A6 A(1,2,14) 113.4702 -DE/DX = -0.0014 ! ! A7 A(3,2,13) 108.8105 -DE/DX = 0.0001 ! ! A8 A(3,2,14) 108.3019 -DE/DX = -0.0001 ! ! A9 A(13,2,14) 107.0051 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.2231 -DE/DX = 0.0001 ! ! A11 A(2,3,11) 109.7475 -DE/DX = 0.0003 ! ! A12 A(2,3,12) 109.5078 -DE/DX = -0.0004 ! ! A13 A(4,3,11) 109.4603 -DE/DX = 0.0014 ! ! A14 A(4,3,12) 111.2527 -DE/DX = -0.0014 ! ! A15 A(11,3,12) 108.6377 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.9962 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5781 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.4073 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.9678 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.667 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3567 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.6653 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.8653 -DE/DX = 0.0007 ! ! D2 D(6,1,2,13) 61.9357 -DE/DX = -0.0003 ! ! D3 D(6,1,2,14) -55.9947 -DE/DX = -0.0004 ! ! D4 D(10,1,2,3) -57.4334 -DE/DX = 0.0007 ! ! D5 D(10,1,2,13) -176.6324 -DE/DX = -0.0003 ! ! D6 D(10,1,2,14) 65.4372 -DE/DX = -0.0004 ! ! D7 D(2,1,6,7) 176.8068 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.3659 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 55.2123 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 55.6653 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 173.4925 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -65.9293 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 89.9998 -DE/DX = -0.0035 ! ! D14 D(1,2,3,11) -150.6037 -DE/DX = -0.0016 ! ! D15 D(1,2,3,12) -31.4332 -DE/DX = -0.0016 ! ! D16 D(13,2,3,4) -151.7433 -DE/DX = -0.0017 ! ! D17 D(13,2,3,11) -32.3468 -DE/DX = 0.0002 ! ! D18 D(13,2,3,12) 86.8238 -DE/DX = 0.0001 ! ! D19 D(14,2,3,4) -35.7615 -DE/DX = -0.0017 ! ! D20 D(14,2,3,11) 83.6351 -DE/DX = 0.0001 ! ! D21 D(14,2,3,12) -157.1944 -DE/DX = 0.0001 ! ! D22 D(2,3,4,5) -170.7702 -DE/DX = 0.0008 ! ! D23 D(11,3,4,5) 69.6524 -DE/DX = -0.0004 ! ! D24 D(12,3,4,5) -50.4208 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02074235 RMS(Int)= 0.01633847 Iteration 2 RMS(Cart)= 0.00039651 RMS(Int)= 0.01633660 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.01633660 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.01633660 Iteration 1 RMS(Cart)= 0.01330318 RMS(Int)= 0.01042786 Iteration 2 RMS(Cart)= 0.00851925 RMS(Int)= 0.01156963 Iteration 3 RMS(Cart)= 0.00544982 RMS(Int)= 0.01327181 Iteration 4 RMS(Cart)= 0.00348431 RMS(Int)= 0.01462333 Iteration 5 RMS(Cart)= 0.00222698 RMS(Int)= 0.01556542 Iteration 6 RMS(Cart)= 0.00142310 RMS(Int)= 0.01619344 Iteration 7 RMS(Cart)= 0.00090930 RMS(Int)= 0.01660403 Iteration 8 RMS(Cart)= 0.00058097 RMS(Int)= 0.01686986 Iteration 9 RMS(Cart)= 0.00037117 RMS(Int)= 0.01704105 Iteration 10 RMS(Cart)= 0.00023713 RMS(Int)= 0.01715096 Iteration 11 RMS(Cart)= 0.00015150 RMS(Int)= 0.01722138 Iteration 12 RMS(Cart)= 0.00009678 RMS(Int)= 0.01726646 Iteration 13 RMS(Cart)= 0.00006183 RMS(Int)= 0.01729530 Iteration 14 RMS(Cart)= 0.00003950 RMS(Int)= 0.01731373 Iteration 15 RMS(Cart)= 0.00002523 RMS(Int)= 0.01732551 Iteration 16 RMS(Cart)= 0.00001612 RMS(Int)= 0.01733304 Iteration 17 RMS(Cart)= 0.00001030 RMS(Int)= 0.01733786 Iteration 18 RMS(Cart)= 0.00000658 RMS(Int)= 0.01734093 Iteration 19 RMS(Cart)= 0.00000420 RMS(Int)= 0.01734289 Iteration 20 RMS(Cart)= 0.00000269 RMS(Int)= 0.01734415 Iteration 21 RMS(Cart)= 0.00000172 RMS(Int)= 0.01734495 Iteration 22 RMS(Cart)= 0.00000110 RMS(Int)= 0.01734546 Iteration 23 RMS(Cart)= 0.00000070 RMS(Int)= 0.01734579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.127180 -0.428629 0.005223 2 6 0 0.084730 0.146624 1.331711 3 6 0 1.480580 -0.146748 1.854461 4 8 0 2.298330 1.009706 1.623201 5 1 0 3.210700 0.798045 1.845713 6 6 0 -1.465541 -0.178196 -0.518286 7 1 0 -1.543767 -0.580991 -1.529617 8 1 0 -2.201389 -0.695996 0.103062 9 1 0 -1.742758 0.888130 -0.546817 10 1 0 0.560115 -0.037908 -0.632728 11 1 0 1.434527 -0.267028 2.943361 12 1 0 1.862165 -1.074149 1.415537 13 1 0 -0.639660 -0.379722 1.962097 14 1 0 -0.111052 1.225317 1.444426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461298 0.000000 3 C 2.466582 1.519122 0.000000 4 O 3.251117 2.393722 1.435125 0.000000 5 H 4.004195 3.234229 1.971301 0.962668 0.000000 6 C 1.458763 2.435434 3.782928 4.490413 5.329988 7 H 2.094198 3.371739 4.559301 5.218457 5.991623 8 H 2.093658 2.728722 4.114118 5.046555 5.878750 9 H 2.156084 2.723677 4.150544 4.588481 5.501733 10 H 1.015883 2.029548 2.654281 3.034486 3.723854 11 H 3.331321 2.142540 1.096491 2.029539 2.343929 12 H 2.522533 2.157913 1.094684 2.139116 2.347064 13 H 2.023458 1.095064 2.135715 3.267591 4.028145 14 H 2.192511 1.102095 2.141024 2.425607 3.373074 6 7 8 9 10 6 C 0.000000 7 H 1.091399 0.000000 8 H 1.093464 1.763897 0.000000 9 H 1.102141 1.778709 1.772608 0.000000 10 H 2.033730 2.350674 2.932639 2.483577 0.000000 11 H 4.516779 5.382968 4.633702 4.859103 3.688565 12 H 3.951712 4.529625 4.286964 4.549378 2.639037 13 H 2.622020 3.612476 2.448476 3.019756 2.879134 14 H 2.767079 3.763024 3.140097 2.596384 2.522057 11 12 13 14 11 H 0.000000 12 H 1.780046 0.000000 13 H 2.297353 2.653316 0.000000 14 H 2.619679 3.030175 1.767359 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.2924830 2.2504402 2.1847214 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.9477108821 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.67D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.010194 0.020767 0.009160 Rot= 0.999975 -0.005658 0.001313 -0.004038 Ang= -0.81 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.775808358 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003458410 0.009440017 -0.004742660 2 6 -0.004658520 -0.015834374 0.003905916 3 6 -0.003877422 0.009682969 0.016208698 4 8 0.004147677 -0.003658292 -0.010454866 5 1 0.000194944 0.000055419 -0.000004638 6 6 -0.000345068 0.000476876 -0.000524185 7 1 -0.000000922 -0.000021636 0.000061058 8 1 0.000091764 -0.000026523 0.000141572 9 1 -0.000044587 -0.000344967 -0.000079732 10 1 -0.000256433 -0.000147131 -0.001391144 11 1 -0.002033106 -0.005511040 -0.000070435 12 1 0.002911501 0.003352336 -0.002738279 13 1 0.000423732 0.002975028 0.004558254 14 1 -0.000011969 -0.000438682 -0.004869559 ------------------------------------------------------------------- Cartesian Forces: Max 0.016208698 RMS 0.004978386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010579208 RMS 0.002668347 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 12 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00209 0.00370 0.00466 0.01724 0.02718 Eigenvalues --- 0.05145 0.05259 0.05908 0.07088 0.07640 Eigenvalues --- 0.09083 0.11075 0.11673 0.12200 0.13480 Eigenvalues --- 0.15443 0.16078 0.16332 0.16944 0.20573 Eigenvalues --- 0.23948 0.26056 0.30118 0.32093 0.33685 Eigenvalues --- 0.33836 0.34500 0.34680 0.34837 0.35124 Eigenvalues --- 0.37158 0.39400 0.42071 0.45456 0.55273 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.71779360D-03 EMin= 2.08717297D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03399379 RMS(Int)= 0.00123369 Iteration 2 RMS(Cart)= 0.00124346 RMS(Int)= 0.00032495 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00032494 Iteration 1 RMS(Cart)= 0.00001828 RMS(Int)= 0.00001419 Iteration 2 RMS(Cart)= 0.00001166 RMS(Int)= 0.00001574 Iteration 3 RMS(Cart)= 0.00000743 RMS(Int)= 0.00001806 Iteration 4 RMS(Cart)= 0.00000474 RMS(Int)= 0.00001990 Iteration 5 RMS(Cart)= 0.00000302 RMS(Int)= 0.00002117 Iteration 6 RMS(Cart)= 0.00000193 RMS(Int)= 0.00002202 Iteration 7 RMS(Cart)= 0.00000123 RMS(Int)= 0.00002258 Iteration 8 RMS(Cart)= 0.00000078 RMS(Int)= 0.00002294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76145 0.00182 0.00000 0.00193 0.00193 2.76338 R2 2.75666 0.00043 0.00000 0.00044 0.00044 2.75710 R3 1.91974 0.00064 0.00000 -0.00016 -0.00016 1.91958 R4 2.87072 0.00149 0.00000 0.00701 0.00701 2.87774 R5 2.06937 0.00091 0.00000 -0.00020 -0.00020 2.06917 R6 2.08266 -0.00093 0.00000 -0.00092 -0.00092 2.08174 R7 2.71199 0.00126 0.00000 0.00070 0.00070 2.71269 R8 2.07207 0.00062 0.00000 -0.00065 -0.00065 2.07142 R9 2.06865 -0.00073 0.00000 -0.00002 -0.00002 2.06863 R10 1.81918 0.00017 0.00000 -0.00002 -0.00002 1.81916 R11 2.06245 -0.00005 0.00000 -0.00042 -0.00042 2.06203 R12 2.06635 0.00003 0.00000 -0.00036 -0.00036 2.06598 R13 2.08274 -0.00032 0.00000 -0.00049 -0.00049 2.08226 A1 1.97276 -0.00001 0.00000 -0.00086 -0.00086 1.97190 A2 1.89708 0.00102 0.00000 0.00330 0.00330 1.90039 A3 1.90638 -0.00072 0.00000 -0.00091 -0.00091 1.90547 A4 1.94936 0.00192 0.00000 0.00901 0.00832 1.95769 A5 1.81050 0.00587 0.00000 0.04924 0.04902 1.85952 A6 2.04022 -0.00678 0.00000 -0.05327 -0.05312 1.98710 A7 1.89327 -0.00208 0.00000 0.00728 0.00646 1.89973 A8 1.89342 0.00146 0.00000 -0.00265 -0.00318 1.89024 A9 1.86927 -0.00020 0.00000 -0.00428 -0.00365 1.86562 A10 1.88862 0.00115 0.00000 0.00692 0.00614 1.89476 A11 1.90109 -0.00050 0.00000 0.01348 0.01275 1.91384 A12 1.92402 0.00032 0.00000 -0.01160 -0.01209 1.91193 A13 1.84664 0.00641 0.00000 0.05469 0.05424 1.90087 A14 2.00363 -0.00671 0.00000 -0.05318 -0.05329 1.95034 A15 1.89641 -0.00025 0.00000 -0.00501 -0.00447 1.89194 A16 1.90246 0.00019 0.00000 -0.00119 -0.00119 1.90127 A17 1.91234 -0.00002 0.00000 -0.00071 -0.00071 1.91163 A18 1.90942 -0.00029 0.00000 -0.00125 -0.00125 1.90816 A19 1.98904 0.00028 0.00000 0.00035 0.00035 1.98938 A20 1.87921 0.00008 0.00000 0.00056 0.00056 1.87978 A21 1.89131 -0.00007 0.00000 0.00065 0.00065 1.89196 A22 1.87926 0.00000 0.00000 0.00046 0.00046 1.87972 D1 3.12916 0.00125 0.00000 0.01733 0.01738 -3.13665 D2 1.09349 -0.00055 0.00000 -0.02344 -0.02399 1.06950 D3 -0.95914 -0.00074 0.00000 -0.02377 -0.02326 -0.98240 D4 -1.03448 0.00104 0.00000 0.01793 0.01798 -1.01650 D5 -3.07015 -0.00076 0.00000 -0.02283 -0.02339 -3.09354 D6 1.16041 -0.00095 0.00000 -0.02316 -0.02266 1.13775 D7 3.08588 0.00049 0.00000 0.00215 0.00214 3.08802 D8 -1.14090 0.00041 0.00000 0.00168 0.00168 -1.13922 D9 0.96365 0.00039 0.00000 0.00159 0.00159 0.96525 D10 0.97159 -0.00029 0.00000 -0.00084 -0.00084 0.97074 D11 3.02799 -0.00037 0.00000 -0.00131 -0.00131 3.02668 D12 -1.15064 -0.00038 0.00000 -0.00140 -0.00140 -1.15204 D13 1.72787 -0.01058 0.00000 0.00000 -0.00000 1.72787 D14 -2.55560 -0.00269 0.00000 0.07503 0.07514 -2.48045 D15 -0.47634 -0.00312 0.00000 0.07024 0.07016 -0.40618 D16 -2.57050 -0.00368 0.00000 0.06838 0.06842 -2.50208 D17 -0.57078 0.00421 0.00000 0.14341 0.14356 -0.42722 D18 1.50847 0.00378 0.00000 0.13862 0.13858 1.64705 D19 -0.54565 -0.00425 0.00000 0.06580 0.06585 -0.47981 D20 1.45406 0.00364 0.00000 0.14083 0.14099 1.59505 D21 -2.74987 0.00321 0.00000 0.13603 0.13601 -2.61386 D22 -3.01612 0.00223 0.00000 0.01764 0.01772 -2.99840 D23 1.23179 -0.00101 0.00000 -0.02917 -0.03001 1.20178 D24 -0.85916 -0.00118 0.00000 -0.02947 -0.02871 -0.88788 Item Value Threshold Converged? Maximum Force 0.003792 0.000450 NO RMS Force 0.001378 0.000300 NO Maximum Displacement 0.135959 0.001800 NO RMS Displacement 0.033970 0.001200 NO Predicted change in Energy=-1.513019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.132475 -0.440055 0.010475 2 6 0 0.079046 0.135732 1.337917 3 6 0 1.479328 -0.141873 1.868167 4 8 0 2.292164 1.019501 1.641998 5 1 0 3.206554 0.807187 1.855373 6 6 0 -1.467207 -0.178853 -0.517661 7 1 0 -1.545574 -0.584197 -1.527722 8 1 0 -2.208376 -0.688704 0.103600 9 1 0 -1.734968 0.889517 -0.549863 10 1 0 0.559466 -0.058106 -0.627627 11 1 0 1.433268 -0.338975 2.945466 12 1 0 1.889926 -1.027144 1.372170 13 1 0 -0.651155 -0.337159 2.002832 14 1 0 -0.100195 1.221585 1.386218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462318 0.000000 3 C 2.477467 1.522833 0.000000 4 O 3.266656 2.402375 1.435494 0.000000 5 H 4.013524 3.240358 1.970834 0.962660 0.000000 6 C 1.458994 2.435781 3.791519 4.498116 5.333630 7 H 2.093723 3.371880 4.569217 5.229455 5.996999 8 H 2.092812 2.726817 4.124546 5.053661 5.884544 9 H 2.156321 2.724436 4.152389 4.586822 5.496415 10 H 1.015796 2.032669 2.661232 3.051996 3.731099 11 H 3.328054 2.154874 1.096149 2.069344 2.376243 12 H 2.507786 2.152380 1.094673 2.103178 2.309061 13 H 2.061335 1.094957 2.143649 3.260959 4.026560 14 H 2.157488 1.101607 2.141539 2.414466 3.365475 6 7 8 9 10 6 C 0.000000 7 H 1.091178 0.000000 8 H 1.093272 1.763927 0.000000 9 H 1.101884 1.778738 1.772544 0.000000 10 H 2.033243 2.349071 2.931432 2.483639 0.000000 11 H 4.520138 5.379874 4.632503 4.874858 3.689094 12 H 3.944794 4.517548 4.303474 4.528538 2.590048 13 H 2.654031 3.650455 2.481048 3.032430 2.909087 14 H 2.730330 3.720351 3.120695 2.555613 2.475547 11 12 13 14 11 H 0.000000 12 H 1.776899 0.000000 13 H 2.287659 2.707564 0.000000 14 H 2.686655 3.002926 1.764498 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.2575416 2.2413164 2.1761003 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.7399300439 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.72D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.001911 -0.001756 0.010207 Rot= 0.999998 -0.000656 0.000896 -0.001402 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.777330853 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001715333 0.003803033 -0.001652019 2 6 -0.002161585 -0.005941633 0.001555505 3 6 -0.000911240 0.003802430 0.005101717 4 8 0.000656924 -0.002015003 -0.004270102 5 1 0.000058970 -0.000060867 0.000115827 6 6 0.000166379 -0.000061869 0.000102974 7 1 -0.000056501 -0.000010328 -0.000066831 8 1 -0.000071491 0.000013760 -0.000003864 9 1 -0.000040192 0.000033101 -0.000000060 10 1 0.000058914 0.000049496 -0.000168289 11 1 0.000001346 -0.000648160 -0.000060989 12 1 0.000406240 0.000546047 -0.000392788 13 1 -0.000024781 0.000532798 0.000303821 14 1 0.000201684 -0.000042805 -0.000564902 ------------------------------------------------------------------- Cartesian Forces: Max 0.005941633 RMS 0.001748905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004283588 RMS 0.000947210 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 12 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.52D-03 DEPred=-1.51D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 1.9224D+00 1.0139D+00 Trust test= 1.01D+00 RLast= 3.38D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00370 0.00466 0.01680 0.02713 Eigenvalues --- 0.05212 0.05292 0.05752 0.07085 0.07648 Eigenvalues --- 0.09144 0.11089 0.11685 0.12230 0.13474 Eigenvalues --- 0.15441 0.16055 0.16333 0.16948 0.20658 Eigenvalues --- 0.23950 0.26051 0.30116 0.32088 0.33689 Eigenvalues --- 0.33838 0.34497 0.34682 0.34832 0.35117 Eigenvalues --- 0.37186 0.39562 0.42062 0.45446 0.55271 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.38420531D-05 EMin= 2.08569533D-03 Quartic linear search produced a step of 0.14784. Iteration 1 RMS(Cart)= 0.00901750 RMS(Int)= 0.00009525 Iteration 2 RMS(Cart)= 0.00007929 RMS(Int)= 0.00005807 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005807 Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76338 -0.00014 0.00028 -0.00062 -0.00033 2.76305 R2 2.75710 -0.00002 0.00006 -0.00017 -0.00011 2.75699 R3 1.91958 0.00016 -0.00002 0.00027 0.00025 1.91983 R4 2.87774 0.00007 0.00104 0.00041 0.00145 2.87919 R5 2.06917 -0.00003 -0.00003 -0.00064 -0.00067 2.06850 R6 2.08174 -0.00010 -0.00014 0.00005 -0.00009 2.08165 R7 2.71269 -0.00062 0.00010 -0.00202 -0.00191 2.71078 R8 2.07142 0.00006 -0.00010 -0.00022 -0.00031 2.07111 R9 2.06863 -0.00011 -0.00000 0.00004 0.00004 2.06867 R10 1.81916 0.00009 -0.00000 0.00028 0.00027 1.81944 R11 2.06203 0.00007 -0.00006 0.00024 0.00018 2.06221 R12 2.06598 0.00004 -0.00005 0.00013 0.00008 2.06606 R13 2.08226 0.00004 -0.00007 0.00034 0.00026 2.08252 A1 1.97190 -0.00010 -0.00013 -0.00028 -0.00041 1.97149 A2 1.90039 0.00009 0.00049 -0.00076 -0.00027 1.90011 A3 1.90547 -0.00002 -0.00013 0.00018 0.00005 1.90551 A4 1.95769 -0.00037 0.00123 -0.00454 -0.00345 1.95424 A5 1.85952 0.00190 0.00725 0.00077 0.00800 1.86751 A6 1.98710 -0.00165 -0.00785 0.00080 -0.00707 1.98003 A7 1.89973 0.00027 0.00096 0.00557 0.00640 1.90613 A8 1.89024 0.00008 -0.00047 -0.00264 -0.00323 1.88700 A9 1.86562 -0.00011 -0.00054 0.00072 0.00029 1.86592 A10 1.89476 -0.00044 0.00091 -0.00402 -0.00326 1.89151 A11 1.91384 0.00056 0.00188 0.00442 0.00618 1.92002 A12 1.91193 -0.00008 -0.00179 0.00003 -0.00187 1.91006 A13 1.90087 0.00200 0.00802 0.00007 0.00802 1.90890 A14 1.95034 -0.00189 -0.00788 -0.00095 -0.00887 1.94147 A15 1.89194 -0.00010 -0.00066 0.00062 0.00005 1.89199 A16 1.90127 -0.00012 -0.00018 -0.00041 -0.00058 1.90069 A17 1.91163 0.00006 -0.00011 0.00047 0.00037 1.91200 A18 1.90816 0.00007 -0.00019 0.00087 0.00069 1.90885 A19 1.98938 0.00001 0.00005 -0.00017 -0.00012 1.98926 A20 1.87978 -0.00005 0.00008 -0.00033 -0.00024 1.87953 A21 1.89196 -0.00004 0.00010 -0.00038 -0.00029 1.89167 A22 1.87972 -0.00006 0.00007 -0.00050 -0.00043 1.87929 D1 -3.13665 0.00092 0.00257 0.00317 0.00573 -3.13092 D2 1.06950 -0.00039 -0.00355 -0.00154 -0.00518 1.06432 D3 -0.98240 -0.00056 -0.00344 -0.00338 -0.00673 -0.98913 D4 -1.01650 0.00090 0.00266 0.00267 0.00533 -1.01117 D5 -3.09354 -0.00041 -0.00346 -0.00204 -0.00558 -3.09912 D6 1.13775 -0.00058 -0.00335 -0.00388 -0.00713 1.13062 D7 3.08802 0.00001 0.00032 -0.00154 -0.00122 3.08680 D8 -1.13922 0.00003 0.00025 -0.00115 -0.00090 -1.14012 D9 0.96525 0.00001 0.00024 -0.00127 -0.00104 0.96421 D10 0.97074 -0.00002 -0.00012 -0.00051 -0.00063 0.97011 D11 3.02668 -0.00001 -0.00019 -0.00012 -0.00031 3.02637 D12 -1.15204 -0.00002 -0.00021 -0.00024 -0.00045 -1.15248 D13 1.72787 -0.00428 -0.00000 0.00000 0.00000 1.72787 D14 -2.48045 -0.00180 0.01111 0.00027 0.01139 -2.46906 D15 -0.40618 -0.00164 0.01037 0.00370 0.01405 -0.39213 D16 -2.50208 -0.00199 0.01011 0.00180 0.01192 -2.49016 D17 -0.42722 0.00049 0.02122 0.00206 0.02331 -0.40391 D18 1.64705 0.00066 0.02049 0.00549 0.02597 1.67302 D19 -0.47981 -0.00194 0.00973 0.00419 0.01392 -0.46588 D20 1.59505 0.00055 0.02084 0.00445 0.02532 1.62037 D21 -2.61386 0.00071 0.02011 0.00788 0.02797 -2.58588 D22 -2.99840 0.00100 0.00262 -0.02742 -0.02480 -3.02320 D23 1.20178 -0.00057 -0.00444 -0.03044 -0.03502 1.16677 D24 -0.88788 -0.00058 -0.00424 -0.03066 -0.03477 -0.92264 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.026403 0.001800 NO RMS Displacement 0.009034 0.001200 NO Predicted change in Energy=-3.649597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.133862 -0.444058 0.014261 2 6 0 0.076726 0.133678 1.340809 3 6 0 1.479331 -0.143707 1.867224 4 8 0 2.287032 1.019142 1.636709 5 1 0 3.199325 0.816060 1.867948 6 6 0 -1.466566 -0.178933 -0.516877 7 1 0 -1.544526 -0.584769 -1.526875 8 1 0 -2.211307 -0.685312 0.103025 9 1 0 -1.730595 0.890460 -0.550654 10 1 0 0.560806 -0.065410 -0.623056 11 1 0 1.441790 -0.352947 2.942393 12 1 0 1.892490 -1.020663 1.358699 13 1 0 -0.656855 -0.326401 2.010393 14 1 0 -0.093988 1.221316 1.377345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462141 0.000000 3 C 2.475092 1.523600 0.000000 4 O 3.260985 2.399387 1.434481 0.000000 5 H 4.016739 3.239467 1.969653 0.962805 0.000000 6 C 1.458938 2.435256 3.789920 4.490302 5.333662 7 H 2.094008 3.371681 4.567073 5.221267 5.999273 8 H 2.093289 2.727260 4.126323 5.049000 5.885916 9 H 2.156299 2.723373 4.149610 4.576291 5.491747 10 H 1.015929 2.032421 2.655431 3.043459 3.734149 11 H 3.326400 2.159925 1.095983 2.074096 2.368531 12 H 2.499218 2.151702 1.094692 2.096130 2.310997 13 H 2.066860 1.094604 2.148759 3.258312 4.024380 14 H 2.152455 1.101560 2.139767 2.403621 3.354226 6 7 8 9 10 6 C 0.000000 7 H 1.091273 0.000000 8 H 1.093314 1.763881 0.000000 9 H 1.102023 1.778744 1.772410 0.000000 10 H 2.033323 2.349265 2.931907 2.483838 0.000000 11 H 4.522760 5.380165 4.638706 4.879699 3.683915 12 H 3.938217 4.508838 4.304686 4.519377 2.571622 13 H 2.657908 3.656088 2.486602 3.031936 2.913051 14 H 2.726307 3.714902 3.121244 2.550516 2.466987 11 12 13 14 11 H 0.000000 12 H 1.776812 0.000000 13 H 2.296440 2.721372 0.000000 14 H 2.699313 2.995482 1.764369 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.2235012 2.2465091 2.1809370 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.8232341567 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.70D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.003057 -0.003189 0.000445 Rot= 1.000000 0.000318 -0.000215 -0.000038 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.777366568 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001018116 0.002977528 -0.001475927 2 6 -0.001218340 -0.004496276 0.001064777 3 6 -0.000774746 0.002839916 0.003491452 4 8 0.000992702 -0.001220652 -0.003136432 5 1 -0.000005820 0.000008931 -0.000021553 6 6 0.000083055 -0.000007424 -0.000021514 7 1 -0.000027545 0.000000668 -0.000016326 8 1 0.000003885 -0.000003076 0.000006059 9 1 -0.000009550 0.000005978 0.000003331 10 1 -0.000008597 0.000012005 0.000034859 11 1 -0.000040637 -0.000052739 0.000041990 12 1 -0.000032432 -0.000043653 0.000037353 13 1 0.000000630 -0.000014717 -0.000029096 14 1 0.000019280 -0.000006490 0.000021027 ------------------------------------------------------------------- Cartesian Forces: Max 0.004496276 RMS 0.001273415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003275681 RMS 0.000709061 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 12 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.57D-05 DEPred=-3.65D-05 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 1.9224D+00 2.5019D-01 Trust test= 9.79D-01 RLast= 8.34D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00212 0.00370 0.00467 0.01639 0.02724 Eigenvalues --- 0.05237 0.05309 0.05721 0.07085 0.07642 Eigenvalues --- 0.09134 0.11064 0.11686 0.12250 0.13464 Eigenvalues --- 0.15439 0.16049 0.16341 0.16948 0.20778 Eigenvalues --- 0.23997 0.26087 0.30120 0.32083 0.33689 Eigenvalues --- 0.33839 0.34491 0.34681 0.34830 0.35119 Eigenvalues --- 0.37213 0.39702 0.42059 0.45458 0.55273 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.90177143D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93007 0.06993 Iteration 1 RMS(Cart)= 0.00085596 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76305 0.00000 0.00002 -0.00004 -0.00001 2.76303 R2 2.75699 -0.00004 0.00001 -0.00014 -0.00013 2.75686 R3 1.91983 -0.00002 -0.00002 -0.00004 -0.00005 1.91977 R4 2.87919 -0.00001 -0.00010 0.00005 -0.00005 2.87913 R5 2.06850 -0.00001 0.00005 -0.00008 -0.00003 2.06847 R6 2.08165 -0.00001 0.00001 -0.00003 -0.00003 2.08162 R7 2.71078 0.00008 0.00013 -0.00002 0.00011 2.71089 R8 2.07111 0.00005 0.00002 0.00014 0.00017 2.07127 R9 2.06867 0.00001 -0.00000 0.00001 0.00001 2.06868 R10 1.81944 -0.00001 -0.00002 -0.00002 -0.00004 1.81940 R11 2.06221 0.00002 -0.00001 0.00006 0.00005 2.06226 R12 2.06606 0.00000 -0.00001 0.00001 0.00001 2.06607 R13 2.08252 0.00001 -0.00002 0.00004 0.00002 2.08254 A1 1.97149 0.00005 0.00003 0.00013 0.00016 1.97165 A2 1.90011 -0.00004 0.00002 -0.00048 -0.00046 1.89966 A3 1.90551 -0.00001 -0.00000 -0.00013 -0.00013 1.90538 A4 1.95424 0.00015 0.00024 0.00028 0.00052 1.95477 A5 1.86751 0.00121 -0.00056 0.00025 -0.00031 1.86720 A6 1.98003 -0.00127 0.00049 -0.00044 0.00006 1.98009 A7 1.90613 0.00010 -0.00045 0.00037 -0.00008 1.90605 A8 1.88700 -0.00014 0.00023 -0.00046 -0.00023 1.88677 A9 1.86592 -0.00001 -0.00002 0.00004 0.00002 1.86593 A10 1.89151 0.00005 0.00023 0.00011 0.00034 1.89184 A11 1.92002 0.00024 -0.00043 -0.00005 -0.00048 1.91954 A12 1.91006 -0.00031 0.00013 -0.00023 -0.00010 1.90996 A13 1.90890 0.00133 -0.00056 0.00080 0.00024 1.90913 A14 1.94147 -0.00129 0.00062 -0.00020 0.00042 1.94189 A15 1.89199 -0.00001 -0.00000 -0.00042 -0.00043 1.89156 A16 1.90069 0.00002 0.00004 0.00006 0.00010 1.90078 A17 1.91200 0.00004 -0.00003 0.00032 0.00029 1.91229 A18 1.90885 -0.00002 -0.00005 -0.00013 -0.00018 1.90867 A19 1.98926 0.00000 0.00001 0.00003 0.00004 1.98930 A20 1.87953 -0.00001 0.00002 -0.00009 -0.00007 1.87946 A21 1.89167 -0.00001 0.00002 -0.00002 -0.00000 1.89167 A22 1.87929 -0.00000 0.00003 -0.00012 -0.00009 1.87920 D1 -3.13092 0.00068 -0.00040 0.00122 0.00082 -3.13010 D2 1.06432 -0.00031 0.00036 0.00044 0.00081 1.06513 D3 -0.98913 -0.00036 0.00047 0.00049 0.00096 -0.98817 D4 -1.01117 0.00067 -0.00037 0.00080 0.00043 -1.01074 D5 -3.09912 -0.00031 0.00039 0.00003 0.00042 -3.09870 D6 1.13062 -0.00036 0.00050 0.00007 0.00057 1.13119 D7 3.08680 -0.00001 0.00009 -0.00030 -0.00021 3.08659 D8 -1.14012 -0.00001 0.00006 -0.00030 -0.00024 -1.14036 D9 0.96421 -0.00002 0.00007 -0.00052 -0.00045 0.96376 D10 0.97011 0.00001 0.00004 0.00031 0.00036 0.97047 D11 3.02637 0.00001 0.00002 0.00031 0.00034 3.02671 D12 -1.15248 -0.00000 0.00003 0.00009 0.00012 -1.15236 D13 1.72787 -0.00328 -0.00000 0.00000 -0.00000 1.72787 D14 -2.46906 -0.00149 -0.00080 0.00101 0.00021 -2.46885 D15 -0.39213 -0.00155 -0.00098 0.00032 -0.00066 -0.39279 D16 -2.49016 -0.00162 -0.00083 0.00072 -0.00012 -2.49028 D17 -0.40391 0.00017 -0.00163 0.00173 0.00009 -0.40382 D18 1.67302 0.00011 -0.00182 0.00104 -0.00078 1.67224 D19 -0.46588 -0.00165 -0.00097 0.00071 -0.00026 -0.46615 D20 1.62037 0.00014 -0.00177 0.00172 -0.00005 1.62032 D21 -2.58588 0.00008 -0.00196 0.00103 -0.00093 -2.58681 D22 -3.02320 0.00076 0.00173 0.00237 0.00411 -3.01909 D23 1.16677 -0.00035 0.00245 0.00190 0.00435 1.17112 D24 -0.92264 -0.00038 0.00243 0.00203 0.00446 -0.91818 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004793 0.001800 NO RMS Displacement 0.000856 0.001200 YES Predicted change in Energy=-2.338623D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.133998 -0.444360 0.014345 2 6 0 0.076727 0.133295 1.340899 3 6 0 1.479329 -0.143348 1.867630 4 8 0 2.286908 1.019715 1.637405 5 1 0 3.199801 0.815767 1.865412 6 6 0 -1.466411 -0.178756 -0.517091 7 1 0 -1.544530 -0.584345 -1.527204 8 1 0 -2.211336 -0.685068 0.102648 9 1 0 -1.730224 0.890710 -0.550600 10 1 0 0.560837 -0.065520 -0.622630 11 1 0 1.441105 -0.352698 2.942843 12 1 0 1.892686 -1.020550 1.359680 13 1 0 -0.656692 -0.327230 2.010330 14 1 0 -0.094401 1.220844 1.377678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462134 0.000000 3 C 2.475499 1.523571 0.000000 4 O 3.261690 2.399700 1.434540 0.000000 5 H 4.016040 3.239517 1.969754 0.962785 0.000000 6 C 1.458867 2.435319 3.790189 4.490611 5.332816 7 H 2.094175 3.371869 4.567614 5.221846 5.998235 8 H 2.093101 2.727310 4.126698 5.049353 5.885597 9 H 2.156273 2.723329 4.149499 4.576173 5.490708 10 H 1.015900 2.032077 2.655387 3.043816 3.732445 11 H 3.326477 2.159616 1.096071 2.074384 2.370480 12 H 2.499874 2.151608 1.094696 2.096479 2.310059 13 H 2.066612 1.094588 2.148665 3.258545 4.024920 14 H 2.152475 1.101545 2.139556 2.403860 3.354659 6 7 8 9 10 6 C 0.000000 7 H 1.091299 0.000000 8 H 1.093317 1.763858 0.000000 9 H 1.102034 1.778771 1.772366 0.000000 10 H 2.033148 2.349468 2.931691 2.483651 0.000000 11 H 4.522726 5.380427 4.638697 4.879297 3.683740 12 H 3.938835 4.509859 4.305308 4.519686 2.572054 13 H 2.658110 3.656298 2.486809 3.032196 2.912618 14 H 2.726067 3.714825 3.120836 2.550130 2.466840 11 12 13 14 11 H 0.000000 12 H 1.776613 0.000000 13 H 2.295862 2.720913 0.000000 14 H 2.698806 2.995444 1.764356 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.2211904 2.2462046 2.1805971 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.8172561550 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.71D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000116 0.000144 0.000223 Rot= 1.000000 -0.000035 0.000042 -0.000062 Ang= -0.01 deg. 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) = -249.777366780 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001162122 0.003006907 -0.001506645 2 6 -0.001295481 -0.004463265 0.001102210 3 6 -0.000804071 0.002750618 0.003540437 4 8 0.000918081 -0.001287918 -0.003162827 5 1 0.000003260 -0.000000954 0.000002057 6 6 0.000006800 -0.000005570 0.000017342 7 1 0.000002124 0.000001725 0.000003187 8 1 -0.000011361 -0.000000280 -0.000000855 9 1 -0.000001227 0.000002792 -0.000000993 10 1 0.000012191 -0.000003393 -0.000015437 11 1 0.000001743 -0.000002897 0.000004494 12 1 0.000005938 -0.000007669 0.000004128 13 1 0.000000966 0.000000683 0.000006711 14 1 -0.000001086 0.000009220 0.000006189 ------------------------------------------------------------------- Cartesian Forces: Max 0.004463265 RMS 0.001279223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003293818 RMS 0.000712425 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 12 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.12D-07 DEPred=-2.34D-07 R= 9.05D-01 Trust test= 9.05D-01 RLast= 7.93D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00223 0.00370 0.00462 0.01636 0.02773 Eigenvalues --- 0.05037 0.05316 0.05721 0.07139 0.07642 Eigenvalues --- 0.09147 0.11130 0.11687 0.12316 0.13426 Eigenvalues --- 0.15373 0.16049 0.16492 0.16950 0.20721 Eigenvalues --- 0.24169 0.26989 0.30107 0.32052 0.33693 Eigenvalues --- 0.33852 0.34421 0.34585 0.34826 0.35121 Eigenvalues --- 0.37104 0.40835 0.42062 0.45873 0.55285 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.91914899D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86203 0.13315 0.00482 Iteration 1 RMS(Cart)= 0.00011595 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76303 0.00001 0.00000 0.00001 0.00002 2.76305 R2 2.75686 -0.00000 0.00002 -0.00003 -0.00002 2.75684 R3 1.91977 0.00002 0.00001 0.00002 0.00003 1.91980 R4 2.87913 -0.00001 0.00000 -0.00003 -0.00003 2.87910 R5 2.06847 0.00000 0.00001 0.00000 0.00001 2.06848 R6 2.08162 0.00001 0.00000 0.00002 0.00002 2.08164 R7 2.71089 -0.00002 -0.00001 -0.00004 -0.00005 2.71084 R8 2.07127 0.00001 -0.00002 0.00004 0.00002 2.07129 R9 2.06868 0.00001 -0.00000 0.00002 0.00002 2.06869 R10 1.81940 0.00000 0.00000 0.00000 0.00001 1.81941 R11 2.06226 -0.00000 -0.00001 0.00000 -0.00001 2.06225 R12 2.06607 0.00001 -0.00000 0.00002 0.00002 2.06609 R13 2.08254 0.00000 -0.00000 0.00001 0.00001 2.08255 A1 1.97165 -0.00002 -0.00002 -0.00002 -0.00004 1.97160 A2 1.89966 0.00001 0.00006 0.00005 0.00011 1.89977 A3 1.90538 0.00001 0.00002 0.00004 0.00006 1.90544 A4 1.95477 0.00003 -0.00006 0.00002 -0.00003 1.95473 A5 1.86720 0.00127 0.00000 0.00003 0.00003 1.86723 A6 1.98009 -0.00126 0.00003 0.00002 0.00005 1.98014 A7 1.90605 0.00011 -0.00002 -0.00001 -0.00003 1.90602 A8 1.88677 -0.00008 0.00005 -0.00005 -0.00000 1.88677 A9 1.86593 -0.00003 -0.00000 -0.00001 -0.00002 1.86592 A10 1.89184 -0.00000 -0.00003 0.00001 -0.00002 1.89183 A11 1.91954 0.00029 0.00004 -0.00006 -0.00002 1.91952 A12 1.90996 -0.00028 0.00002 0.00005 0.00007 1.91004 A13 1.90913 0.00131 -0.00007 0.00006 -0.00001 1.90912 A14 1.94189 -0.00131 -0.00002 0.00005 0.00004 1.94193 A15 1.89156 -0.00001 0.00006 -0.00012 -0.00006 1.89151 A16 1.90078 -0.00000 -0.00001 0.00002 0.00001 1.90079 A17 1.91229 -0.00001 -0.00004 0.00000 -0.00004 1.91225 A18 1.90867 0.00001 0.00002 0.00007 0.00009 1.90876 A19 1.98930 -0.00000 -0.00001 0.00000 -0.00000 1.98930 A20 1.87946 -0.00000 0.00001 -0.00002 -0.00001 1.87945 A21 1.89167 -0.00000 0.00000 -0.00003 -0.00003 1.89164 A22 1.87920 -0.00000 0.00001 -0.00002 -0.00001 1.87919 D1 -3.13010 0.00067 -0.00014 0.00015 0.00001 -3.13009 D2 1.06513 -0.00030 -0.00009 0.00013 0.00004 1.06517 D3 -0.98817 -0.00037 -0.00010 0.00012 0.00002 -0.98815 D4 -1.01074 0.00067 -0.00008 0.00022 0.00013 -1.01060 D5 -3.09870 -0.00030 -0.00003 0.00020 0.00017 -3.09853 D6 1.13119 -0.00037 -0.00004 0.00019 0.00014 1.13133 D7 3.08659 0.00000 0.00004 -0.00010 -0.00007 3.08652 D8 -1.14036 0.00000 0.00004 -0.00009 -0.00005 -1.14040 D9 0.96376 0.00001 0.00007 -0.00007 0.00000 0.96376 D10 0.97047 -0.00000 -0.00005 -0.00018 -0.00022 0.97025 D11 3.02671 -0.00000 -0.00004 -0.00016 -0.00020 3.02650 D12 -1.15236 0.00000 -0.00001 -0.00014 -0.00015 -1.15252 D13 1.72787 -0.00329 0.00000 0.00000 0.00000 1.72787 D14 -2.46885 -0.00153 -0.00008 0.00004 -0.00004 -2.46889 D15 -0.39279 -0.00153 0.00002 -0.00010 -0.00008 -0.39287 D16 -2.49028 -0.00163 -0.00004 0.00004 -0.00000 -2.49028 D17 -0.40382 0.00014 -0.00013 0.00009 -0.00004 -0.40386 D18 1.67224 0.00014 -0.00002 -0.00006 -0.00008 1.67216 D19 -0.46615 -0.00165 -0.00003 -0.00001 -0.00004 -0.46619 D20 1.62032 0.00012 -0.00011 0.00004 -0.00008 1.62024 D21 -2.58681 0.00012 -0.00001 -0.00011 -0.00012 -2.58693 D22 -3.01909 0.00075 -0.00045 -0.00011 -0.00056 -3.01965 D23 1.17112 -0.00037 -0.00043 -0.00009 -0.00052 1.17060 D24 -0.91818 -0.00039 -0.00045 -0.00001 -0.00046 -0.91864 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-6.554060D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4621 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4589 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0159 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5236 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0946 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1015 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4345 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0961 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0947 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9628 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R13 R(6,9) 1.102 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.9671 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.8422 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.1702 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9999 -DE/DX = 0.0 ! ! A5 A(1,2,13) 106.9828 -DE/DX = 0.0013 ! ! A6 A(1,2,14) 113.4507 -DE/DX = -0.0013 ! ! A7 A(3,2,13) 109.2087 -DE/DX = 0.0001 ! ! A8 A(3,2,14) 108.104 -DE/DX = -0.0001 ! ! A9 A(13,2,14) 106.9101 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.3945 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.9816 -DE/DX = 0.0003 ! ! A12 A(2,3,12) 109.4328 -DE/DX = -0.0003 ! ! A13 A(4,3,11) 109.3853 -DE/DX = 0.0013 ! ! A14 A(4,3,12) 111.2622 -DE/DX = -0.0013 ! ! A15 A(11,3,12) 108.3787 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.9069 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5661 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.3588 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.9786 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.6852 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3846 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.6705 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.3414 -DE/DX = 0.0007 ! ! D2 D(6,1,2,13) 61.0272 -DE/DX = -0.0003 ! ! D3 D(6,1,2,14) -56.6181 -DE/DX = -0.0004 ! ! D4 D(10,1,2,3) -57.9111 -DE/DX = 0.0007 ! ! D5 D(10,1,2,13) -177.5425 -DE/DX = -0.0003 ! ! D6 D(10,1,2,14) 64.8123 -DE/DX = -0.0004 ! ! D7 D(2,1,6,7) 176.8486 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.3376 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 55.2193 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 55.6037 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 173.4175 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -66.0255 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 98.9998 -DE/DX = -0.0033 ! ! D14 D(1,2,3,11) -141.4547 -DE/DX = -0.0015 ! ! D15 D(1,2,3,12) -22.5052 -DE/DX = -0.0015 ! ! D16 D(13,2,3,4) -142.6825 -DE/DX = -0.0016 ! ! D17 D(13,2,3,11) -23.137 -DE/DX = 0.0001 ! ! D18 D(13,2,3,12) 95.8125 -DE/DX = 0.0001 ! ! D19 D(14,2,3,4) -26.7083 -DE/DX = -0.0016 ! ! D20 D(14,2,3,11) 92.8372 -DE/DX = 0.0001 ! ! D21 D(14,2,3,12) -148.2133 -DE/DX = 0.0001 ! ! D22 D(2,3,4,5) -172.981 -DE/DX = 0.0008 ! ! D23 D(11,3,4,5) 67.1 -DE/DX = -0.0004 ! ! D24 D(12,3,4,5) -52.608 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02104041 RMS(Int)= 0.01633370 Iteration 2 RMS(Cart)= 0.00038701 RMS(Int)= 0.01633179 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.01633179 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.01633179 Iteration 1 RMS(Cart)= 0.01347388 RMS(Int)= 0.01041879 Iteration 2 RMS(Cart)= 0.00861851 RMS(Int)= 0.01156006 Iteration 3 RMS(Cart)= 0.00550812 RMS(Int)= 0.01326027 Iteration 4 RMS(Cart)= 0.00351876 RMS(Int)= 0.01460929 Iteration 5 RMS(Cart)= 0.00224739 RMS(Int)= 0.01554905 Iteration 6 RMS(Cart)= 0.00143519 RMS(Int)= 0.01617512 Iteration 7 RMS(Cart)= 0.00091646 RMS(Int)= 0.01658420 Iteration 8 RMS(Cart)= 0.00058519 RMS(Int)= 0.01684889 Iteration 9 RMS(Cart)= 0.00037365 RMS(Int)= 0.01701926 Iteration 10 RMS(Cart)= 0.00023858 RMS(Int)= 0.01712856 Iteration 11 RMS(Cart)= 0.00015233 RMS(Int)= 0.01719857 Iteration 12 RMS(Cart)= 0.00009726 RMS(Int)= 0.01724335 Iteration 13 RMS(Cart)= 0.00006210 RMS(Int)= 0.01727198 Iteration 14 RMS(Cart)= 0.00003965 RMS(Int)= 0.01729028 Iteration 15 RMS(Cart)= 0.00002532 RMS(Int)= 0.01730196 Iteration 16 RMS(Cart)= 0.00001616 RMS(Int)= 0.01730943 Iteration 17 RMS(Cart)= 0.00001032 RMS(Int)= 0.01731419 Iteration 18 RMS(Cart)= 0.00000659 RMS(Int)= 0.01731724 Iteration 19 RMS(Cart)= 0.00000421 RMS(Int)= 0.01731918 Iteration 20 RMS(Cart)= 0.00000269 RMS(Int)= 0.01732042 Iteration 21 RMS(Cart)= 0.00000172 RMS(Int)= 0.01732121 Iteration 22 RMS(Cart)= 0.00000110 RMS(Int)= 0.01732172 Iteration 23 RMS(Cart)= 0.00000070 RMS(Int)= 0.01732204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.146043 -0.454420 0.004812 2 6 0 0.101630 0.167983 1.304621 3 6 0 1.497554 -0.147915 1.827077 4 8 0 2.294917 1.041695 1.734123 5 1 0 3.199273 0.831965 1.989447 6 6 0 -1.486458 -0.189998 -0.506735 7 1 0 -1.592275 -0.630744 -1.499547 8 1 0 -2.223971 -0.663361 0.147156 9 1 0 -1.737084 0.881143 -0.573430 10 1 0 0.539333 -0.108536 -0.660683 11 1 0 1.437022 -0.382802 2.896032 12 1 0 1.908521 -1.017876 1.304893 13 1 0 -0.637083 -0.304793 1.959570 14 1 0 -0.055535 1.256112 1.374007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462269 0.000000 3 C 2.473057 1.523601 0.000000 4 O 3.344722 2.399657 1.435130 0.000000 5 H 4.096914 3.241181 1.970374 0.962827 0.000000 6 C 1.458873 2.435402 3.788507 4.564790 5.406608 7 H 2.094224 3.372038 4.565808 5.325781 6.105042 8 H 2.093252 2.727504 4.115528 5.083899 5.919596 9 H 2.156271 2.723333 4.157437 4.648399 5.562228 10 H 1.016001 2.032355 2.666213 3.184368 3.870790 11 H 3.297026 2.149239 1.096130 2.028597 2.324453 12 H 2.495782 2.161278 1.094716 2.139012 2.357237 13 H 2.021036 1.094610 2.144491 3.234266 4.001342 14 H 2.192899 1.101607 2.142113 2.387526 3.339527 6 7 8 9 10 6 C 0.000000 7 H 1.091390 0.000000 8 H 1.093422 1.764012 0.000000 9 H 1.102091 1.778895 1.772512 0.000000 10 H 2.033265 2.349500 2.931942 2.483778 0.000000 11 H 4.490293 5.344085 4.586710 4.869258 3.678490 12 H 3.936148 4.502259 4.306220 4.519382 2.562238 13 H 2.610991 3.603350 2.435493 3.005418 2.878922 14 H 2.770553 3.765516 3.145101 2.600139 2.521129 11 12 13 14 11 H 0.000000 12 H 1.776895 0.000000 13 H 2.277051 2.723452 0.000000 14 H 2.688926 3.005547 1.765646 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.0775828 2.1828382 2.1489512 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.4261049491 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.57D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.009785 0.021166 0.008916 Rot= 0.999974 -0.005913 0.001229 -0.003942 Ang= -0.83 deg. 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) = -249.774433411 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003742922 0.008912575 -0.004882234 2 6 -0.004976615 -0.014607614 0.004218519 3 6 -0.004079171 0.007543796 0.016329057 4 8 0.004139544 -0.002478910 -0.010396178 5 1 0.000094420 0.000046725 0.000022262 6 6 -0.000348448 0.000371874 -0.000461736 7 1 0.000002441 -0.000017637 0.000059812 8 1 0.000068820 -0.000015266 0.000121388 9 1 -0.000039170 -0.000337520 -0.000053976 10 1 -0.000200076 -0.000210212 -0.001281121 11 1 -0.001899783 -0.005632695 -0.000753439 12 1 0.003002703 0.003674528 -0.002433048 13 1 0.000599668 0.003268231 0.004491092 14 1 -0.000107254 -0.000517874 -0.004980398 ------------------------------------------------------------------- Cartesian Forces: Max 0.016329057 RMS 0.004800202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010227007 RMS 0.002597075 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 13 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00223 0.00370 0.00462 0.01645 0.02772 Eigenvalues --- 0.04972 0.05253 0.05896 0.07142 0.07643 Eigenvalues --- 0.09112 0.11225 0.11674 0.12282 0.13464 Eigenvalues --- 0.15376 0.16069 0.16495 0.16951 0.20608 Eigenvalues --- 0.24163 0.26992 0.30119 0.32054 0.33691 Eigenvalues --- 0.33849 0.34427 0.34585 0.34828 0.35121 Eigenvalues --- 0.37091 0.40787 0.42082 0.45863 0.55286 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.89933970D-03 EMin= 2.22569768D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03653481 RMS(Int)= 0.00141134 Iteration 2 RMS(Cart)= 0.00139950 RMS(Int)= 0.00035950 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00035950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035950 Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00001354 Iteration 2 RMS(Cart)= 0.00001127 RMS(Int)= 0.00001502 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00001723 Iteration 4 RMS(Cart)= 0.00000458 RMS(Int)= 0.00001898 Iteration 5 RMS(Cart)= 0.00000292 RMS(Int)= 0.00002020 Iteration 6 RMS(Cart)= 0.00000186 RMS(Int)= 0.00002101 Iteration 7 RMS(Cart)= 0.00000119 RMS(Int)= 0.00002153 Iteration 8 RMS(Cart)= 0.00000076 RMS(Int)= 0.00002187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76329 0.00152 0.00000 0.00074 0.00074 2.76403 R2 2.75687 0.00041 0.00000 0.00026 0.00026 2.75713 R3 1.91996 0.00063 0.00000 -0.00015 -0.00015 1.91982 R4 2.87919 0.00145 0.00000 0.00875 0.00875 2.88794 R5 2.06851 0.00087 0.00000 -0.00085 -0.00085 2.06766 R6 2.08174 -0.00081 0.00000 -0.00092 -0.00092 2.08082 R7 2.71200 0.00101 0.00000 -0.00086 -0.00086 2.71115 R8 2.07139 0.00058 0.00000 -0.00058 -0.00058 2.07081 R9 2.06871 -0.00063 0.00000 -0.00010 -0.00010 2.06861 R10 1.81948 0.00008 0.00000 -0.00002 -0.00002 1.81946 R11 2.06243 -0.00005 0.00000 -0.00003 -0.00003 2.06240 R12 2.06627 0.00003 0.00000 -0.00036 -0.00036 2.06591 R13 2.08265 -0.00032 0.00000 -0.00026 -0.00026 2.08239 A1 1.97160 0.00001 0.00000 -0.00004 -0.00004 1.97156 A2 1.89978 0.00092 0.00000 0.00137 0.00137 1.90115 A3 1.90543 -0.00062 0.00000 -0.00054 -0.00054 1.90489 A4 1.95168 0.00142 0.00000 0.00503 0.00424 1.95592 A5 1.80670 0.00589 0.00000 0.05122 0.05104 1.85774 A6 2.04009 -0.00656 0.00000 -0.05458 -0.05452 1.98557 A7 1.90031 -0.00202 0.00000 0.01023 0.00946 1.90977 A8 1.89011 0.00169 0.00000 -0.00294 -0.00365 1.88645 A9 1.86780 -0.00028 0.00000 -0.00323 -0.00253 1.86527 A10 1.89122 0.00082 0.00000 0.00407 0.00318 1.89440 A11 1.90524 -0.00047 0.00000 0.01589 0.01514 1.92038 A12 1.92320 0.00047 0.00000 -0.01116 -0.01178 1.91141 A13 1.84572 0.00637 0.00000 0.05771 0.05726 1.90298 A14 2.00343 -0.00651 0.00000 -0.05609 -0.05628 1.94715 A15 1.89190 -0.00030 0.00000 -0.00493 -0.00432 1.88758 A16 1.90088 0.00012 0.00000 -0.00158 -0.00158 1.89931 A17 1.91225 -0.00002 0.00000 0.00070 0.00070 1.91296 A18 1.90876 -0.00023 0.00000 -0.00132 -0.00132 1.90744 A19 1.98922 0.00024 0.00000 0.00014 0.00014 1.98936 A20 1.87945 0.00007 0.00000 0.00020 0.00020 1.87965 A21 1.89167 -0.00006 0.00000 0.00045 0.00045 1.89212 A22 1.87923 -0.00001 0.00000 -0.00016 -0.00016 1.87907 D1 3.12135 0.00115 0.00000 0.02217 0.02212 -3.13971 D2 1.07847 -0.00052 0.00000 -0.02158 -0.02214 1.05633 D3 -0.96962 -0.00078 0.00000 -0.02410 -0.02350 -0.99311 D4 -1.04235 0.00101 0.00000 0.02242 0.02238 -1.01997 D5 -3.08523 -0.00066 0.00000 -0.02133 -0.02189 -3.10712 D6 1.14987 -0.00092 0.00000 -0.02384 -0.02324 1.12663 D7 3.08652 0.00046 0.00000 0.00095 0.00095 3.08748 D8 -1.14040 0.00039 0.00000 0.00082 0.00082 -1.13957 D9 0.96377 0.00038 0.00000 -0.00025 -0.00025 0.96352 D10 0.97024 -0.00028 0.00000 -0.00039 -0.00039 0.96985 D11 3.02650 -0.00035 0.00000 -0.00052 -0.00052 3.02599 D12 -1.15252 -0.00036 0.00000 -0.00159 -0.00159 -1.15411 D13 1.88495 -0.01023 0.00000 0.00000 -0.00000 1.88495 D14 -2.39605 -0.00251 0.00000 0.07873 0.07884 -2.31721 D15 -0.32026 -0.00288 0.00000 0.07573 0.07563 -0.24463 D16 -2.41262 -0.00350 0.00000 0.07074 0.07079 -2.34184 D17 -0.41044 0.00421 0.00000 0.14947 0.14963 -0.26081 D18 1.66535 0.00384 0.00000 0.14647 0.14642 1.81177 D19 -0.38753 -0.00400 0.00000 0.07079 0.07085 -0.31668 D20 1.61466 0.00372 0.00000 0.14952 0.14969 1.76434 D21 -2.59274 0.00335 0.00000 0.14652 0.14648 -2.44626 D22 -3.05589 0.00215 0.00000 0.01624 0.01623 -3.03966 D23 1.18643 -0.00098 0.00000 -0.03393 -0.03482 1.15161 D24 -0.89815 -0.00119 0.00000 -0.03478 -0.03388 -0.93203 Item Value Threshold Converged? Maximum Force 0.003793 0.000450 NO RMS Force 0.001369 0.000300 NO Maximum Displacement 0.146181 0.001800 NO RMS Displacement 0.036549 0.001200 NO Predicted change in Energy=-1.635207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.152507 -0.467570 0.015346 2 6 0 0.092594 0.156205 1.315425 3 6 0 1.495338 -0.145377 1.841585 4 8 0 2.283491 1.049957 1.750544 5 1 0 3.191644 0.842532 1.993947 6 6 0 -1.486307 -0.189939 -0.506779 7 1 0 -1.590823 -0.633062 -1.498652 8 1 0 -2.232570 -0.652886 0.144323 9 1 0 -1.724816 0.883517 -0.578279 10 1 0 0.540986 -0.132267 -0.647029 11 1 0 1.443338 -0.460157 2.889937 12 1 0 1.935582 -0.962716 1.261562 13 1 0 -0.650794 -0.258431 2.002910 14 1 0 -0.045355 1.248649 1.316503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462660 0.000000 3 C 2.480797 1.528230 0.000000 4 O 3.353788 2.405858 1.434677 0.000000 5 H 4.100558 3.245851 1.968917 0.962815 0.000000 6 C 1.459012 2.435810 3.795657 4.565548 5.403967 7 H 2.094834 3.372812 4.573774 5.329178 6.103083 8 H 2.092280 2.726260 4.127416 5.086691 5.922793 9 H 2.156381 2.723614 4.157373 4.638711 5.548838 10 H 1.015924 2.033592 2.665363 3.190977 3.866649 11 H 3.287865 2.164140 1.095825 2.069908 2.357196 12 H 2.481601 2.156732 1.094662 2.100237 2.317973 13 H 2.059719 1.094160 2.155154 3.222670 3.997065 14 H 2.156363 1.101120 2.143072 2.377266 3.331970 6 7 8 9 10 6 C 0.000000 7 H 1.091373 0.000000 8 H 1.093234 1.763972 0.000000 9 H 1.101955 1.779060 1.772146 0.000000 10 H 2.032957 2.349610 2.930852 2.484030 0.000000 11 H 4.493720 5.338140 4.592150 4.885814 3.664953 12 H 3.928555 4.490322 4.326397 4.493563 2.505447 13 H 2.645999 3.644851 2.472237 3.019951 2.908339 14 H 2.733174 3.722151 3.126300 2.558146 2.471070 11 12 13 14 11 H 0.000000 12 H 1.773830 0.000000 13 H 2.283178 2.781179 0.000000 14 H 2.758971 2.969389 1.763236 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.9903164 2.1795081 2.1449352 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.2975431061 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.67D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.004286 -0.003848 0.011964 Rot= 0.999999 -0.000394 0.000941 -0.001260 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.776069604 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001596351 0.003161093 -0.001855016 2 6 -0.001539371 -0.004978146 0.001556568 3 6 -0.001351542 0.002730072 0.004287015 4 8 0.000808103 -0.001201615 -0.003610336 5 1 0.000029090 0.000020408 0.000141314 6 6 -0.000031749 -0.000072947 0.000204145 7 1 0.000078847 0.000012153 0.000061618 8 1 -0.000096102 -0.000001130 -0.000023976 9 1 0.000011972 0.000008250 -0.000013497 10 1 0.000064328 -0.000055496 -0.000140757 11 1 -0.000056695 -0.000661349 -0.000179528 12 1 0.000312817 0.000457665 -0.000402761 13 1 -0.000013384 0.000581712 0.000565225 14 1 0.000187334 -0.000000670 -0.000590016 ------------------------------------------------------------------- Cartesian Forces: Max 0.004978146 RMS 0.001467477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003504280 RMS 0.000779289 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 13 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.64D-03 DEPred=-1.64D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 1.9224D+00 1.0732D+00 Trust test= 1.00D+00 RLast= 3.58D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00370 0.00462 0.01646 0.02761 Eigenvalues --- 0.05028 0.05307 0.05726 0.07139 0.07646 Eigenvalues --- 0.09147 0.11140 0.11689 0.12237 0.13439 Eigenvalues --- 0.15373 0.16050 0.16491 0.16954 0.20704 Eigenvalues --- 0.24167 0.26993 0.30110 0.32054 0.33695 Eigenvalues --- 0.33854 0.34420 0.34585 0.34826 0.35109 Eigenvalues --- 0.37103 0.40914 0.42092 0.45866 0.55285 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.00955310D-05 EMin= 2.22315228D-03 Quartic linear search produced a step of 0.15521. Iteration 1 RMS(Cart)= 0.00991080 RMS(Int)= 0.00013909 Iteration 2 RMS(Cart)= 0.00012195 RMS(Int)= 0.00006707 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006707 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76403 -0.00000 0.00011 -0.00040 -0.00028 2.76374 R2 2.75713 -0.00006 0.00004 -0.00029 -0.00025 2.75688 R3 1.91982 0.00012 -0.00002 -0.00008 -0.00010 1.91972 R4 2.88794 -0.00042 0.00136 -0.00152 -0.00016 2.88777 R5 2.06766 0.00014 -0.00013 -0.00008 -0.00021 2.06745 R6 2.08082 -0.00002 -0.00014 0.00013 -0.00001 2.08080 R7 2.71115 -0.00030 -0.00013 -0.00122 -0.00136 2.70979 R8 2.07081 0.00002 -0.00009 -0.00027 -0.00036 2.07045 R9 2.06861 -0.00000 -0.00002 0.00041 0.00040 2.06901 R10 1.81946 0.00006 -0.00000 0.00019 0.00018 1.81964 R11 2.06240 -0.00007 -0.00001 -0.00011 -0.00012 2.06228 R12 2.06591 0.00005 -0.00006 0.00011 0.00005 2.06597 R13 2.08239 0.00001 -0.00004 0.00018 0.00014 2.08254 A1 1.97156 -0.00022 -0.00001 -0.00019 -0.00019 1.97137 A2 1.90115 0.00014 0.00021 0.00003 0.00024 1.90139 A3 1.90489 0.00006 -0.00008 0.00097 0.00089 1.90578 A4 1.95592 -0.00026 0.00066 -0.00247 -0.00197 1.95396 A5 1.85774 0.00173 0.00792 0.00143 0.00932 1.86706 A6 1.98557 -0.00144 -0.00846 0.00031 -0.00818 1.97739 A7 1.90977 0.00006 0.00147 0.00359 0.00492 1.91468 A8 1.88645 0.00008 -0.00057 -0.00271 -0.00342 1.88303 A9 1.86527 -0.00010 -0.00039 0.00029 0.00003 1.86530 A10 1.89440 -0.00021 0.00049 -0.00208 -0.00176 1.89264 A11 1.92038 0.00035 0.00235 0.00229 0.00451 1.92490 A12 1.91141 -0.00017 -0.00183 -0.00079 -0.00274 1.90867 A13 1.90298 0.00164 0.00889 -0.00024 0.00858 1.91156 A14 1.94715 -0.00154 -0.00873 0.00048 -0.00830 1.93885 A15 1.88758 -0.00005 -0.00067 0.00041 -0.00015 1.88744 A16 1.89931 0.00001 -0.00024 0.00020 -0.00005 1.89926 A17 1.91296 -0.00013 0.00011 -0.00071 -0.00060 1.91235 A18 1.90744 0.00015 -0.00021 0.00116 0.00095 1.90840 A19 1.98936 -0.00001 0.00002 -0.00025 -0.00023 1.98913 A20 1.87965 -0.00000 0.00003 -0.00004 -0.00001 1.87964 A21 1.89212 0.00003 0.00007 -0.00023 -0.00016 1.89196 A22 1.87907 -0.00003 -0.00003 0.00009 0.00007 1.87913 D1 -3.13971 0.00070 0.00343 0.00071 0.00413 -3.13558 D2 1.05633 -0.00032 -0.00344 -0.00317 -0.00671 1.04962 D3 -0.99311 -0.00050 -0.00365 -0.00462 -0.00815 -1.00126 D4 -1.01997 0.00073 0.00347 0.00184 0.00531 -1.01467 D5 -3.10712 -0.00029 -0.00340 -0.00203 -0.00553 -3.11265 D6 1.12663 -0.00047 -0.00361 -0.00348 -0.00698 1.11965 D7 3.08748 0.00001 0.00015 -0.00250 -0.00235 3.08512 D8 -1.13957 0.00002 0.00013 -0.00228 -0.00216 -1.14173 D9 0.96352 0.00008 -0.00004 -0.00150 -0.00153 0.96198 D10 0.96985 -0.00006 -0.00006 -0.00310 -0.00316 0.96669 D11 3.02599 -0.00006 -0.00008 -0.00289 -0.00297 3.02302 D12 -1.15411 0.00000 -0.00025 -0.00210 -0.00235 -1.15645 D13 1.88495 -0.00350 -0.00000 0.00000 -0.00000 1.88495 D14 -2.31721 -0.00143 0.01224 -0.00020 0.01206 -2.30515 D15 -0.24463 -0.00138 0.01174 0.00121 0.01292 -0.23170 D16 -2.34184 -0.00148 0.01099 0.00257 0.01357 -2.32827 D17 -0.26081 0.00059 0.02323 0.00237 0.02563 -0.23518 D18 1.81177 0.00064 0.02273 0.00378 0.02650 1.83826 D19 -0.31668 -0.00153 0.01100 0.00334 0.01434 -0.30234 D20 1.76434 0.00055 0.02323 0.00314 0.02640 1.79074 D21 -2.44626 0.00059 0.02274 0.00455 0.02726 -2.41900 D22 -3.03966 0.00078 0.00252 -0.03683 -0.03432 -3.07398 D23 1.15161 -0.00048 -0.00540 -0.03823 -0.04379 1.10782 D24 -0.93203 -0.00053 -0.00526 -0.03889 -0.04399 -0.97602 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.039827 0.001800 NO RMS Displacement 0.009926 0.001200 NO Predicted change in Energy=-3.944939D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.154294 -0.470858 0.017888 2 6 0 0.091689 0.154548 1.316848 3 6 0 1.495808 -0.146741 1.839243 4 8 0 2.281297 1.049205 1.744582 5 1 0 3.183792 0.850303 2.015023 6 6 0 -1.486946 -0.190403 -0.505291 7 1 0 -1.590819 -0.633128 -1.497340 8 1 0 -2.235503 -0.651604 0.144462 9 1 0 -1.722746 0.883699 -0.577257 10 1 0 0.541062 -0.139674 -0.644525 11 1 0 1.450468 -0.473300 2.884095 12 1 0 1.937149 -0.955736 1.248065 13 1 0 -0.653700 -0.245854 2.010403 14 1 0 -0.037457 1.247999 1.305149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462510 0.000000 3 C 2.478957 1.528144 0.000000 4 O 3.350249 2.403696 1.433959 0.000000 5 H 4.108142 3.245401 1.968320 0.962911 0.000000 6 C 1.458881 2.435419 3.794149 4.560505 5.408405 7 H 2.094242 3.372079 4.571283 5.322930 6.110169 8 H 2.092874 2.727671 4.129147 5.084743 5.926506 9 H 2.156169 2.722401 4.154561 4.631489 5.549338 10 H 1.015871 2.033589 2.660957 3.185856 3.877791 11 H 3.284876 2.167196 1.095633 2.075280 2.347685 12 H 2.474383 2.154805 1.094873 2.093981 2.324676 13 H 2.066434 1.094050 2.158589 3.219013 3.990981 14 H 2.150619 1.101114 2.140434 2.368383 3.322428 6 7 8 9 10 6 C 0.000000 7 H 1.091310 0.000000 8 H 1.093262 1.763937 0.000000 9 H 1.102032 1.778966 1.772273 0.000000 10 H 2.033415 2.348555 2.931533 2.485286 0.000000 11 H 4.494036 5.335910 4.596059 4.887913 3.659164 12 H 3.922297 4.481950 4.326829 4.484434 2.489359 13 H 2.650677 3.651361 2.479610 3.019062 2.913310 14 H 2.729049 3.715578 3.128433 2.552718 2.462022 11 12 13 14 11 H 0.000000 12 H 1.773752 0.000000 13 H 2.289671 2.792416 0.000000 14 H 2.769451 2.959522 1.763160 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.9780605 2.1828008 2.1479971 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3641379471 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.62D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.002659 -0.003037 -0.000313 Rot= 1.000000 0.000390 -0.000364 0.000100 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.776108878 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000807348 0.002111616 -0.001268413 2 6 -0.000878815 -0.003226020 0.000830706 3 6 -0.000809933 0.001761903 0.002589834 4 8 0.000824390 -0.000650222 -0.002336797 5 1 -0.000007189 0.000017973 -0.000014606 6 6 0.000042003 -0.000037730 0.000056958 7 1 0.000008264 0.000004000 0.000014908 8 1 -0.000018714 0.000000805 -0.000007656 9 1 0.000001900 0.000012310 0.000000430 10 1 0.000046881 0.000002563 0.000004282 11 1 0.000035319 -0.000046781 0.000021159 12 1 -0.000011478 -0.000052475 0.000025932 13 1 -0.000019443 0.000030791 0.000027503 14 1 -0.000020534 0.000071269 0.000055760 ------------------------------------------------------------------- Cartesian Forces: Max 0.003226020 RMS 0.000921283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002396684 RMS 0.000518927 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 13 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.93D-05 DEPred=-3.94D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 9.58D-02 DXNew= 1.9224D+00 2.8737D-01 Trust test= 9.96D-01 RLast= 9.58D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00225 0.00370 0.00462 0.01633 0.02751 Eigenvalues --- 0.05040 0.05309 0.05696 0.07139 0.07643 Eigenvalues --- 0.09139 0.11139 0.11696 0.12232 0.13429 Eigenvalues --- 0.15372 0.16046 0.16488 0.16952 0.20773 Eigenvalues --- 0.24189 0.26970 0.30096 0.32053 0.33695 Eigenvalues --- 0.33856 0.34415 0.34583 0.34819 0.35111 Eigenvalues --- 0.37116 0.40996 0.42077 0.45856 0.55287 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.48732840D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96742 0.03258 Iteration 1 RMS(Cart)= 0.00047137 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76374 0.00002 0.00001 0.00004 0.00004 2.76379 R2 2.75688 -0.00006 0.00001 -0.00018 -0.00017 2.75671 R3 1.91972 0.00003 0.00000 0.00005 0.00006 1.91977 R4 2.88777 -0.00008 0.00001 -0.00029 -0.00028 2.88749 R5 2.06745 0.00002 0.00001 0.00004 0.00005 2.06751 R6 2.08080 0.00007 0.00000 0.00020 0.00020 2.08100 R7 2.70979 0.00008 0.00004 0.00004 0.00009 2.70988 R8 2.07045 0.00003 0.00001 0.00011 0.00012 2.07057 R9 2.06901 0.00002 -0.00001 0.00007 0.00006 2.06907 R10 1.81964 -0.00001 -0.00001 -0.00003 -0.00003 1.81961 R11 2.06228 -0.00002 0.00000 -0.00004 -0.00004 2.06224 R12 2.06597 0.00001 -0.00000 0.00004 0.00004 2.06600 R13 2.08254 0.00001 -0.00000 0.00004 0.00003 2.08257 A1 1.97137 -0.00004 0.00001 -0.00013 -0.00012 1.97125 A2 1.90139 -0.00001 -0.00001 -0.00002 -0.00003 1.90137 A3 1.90578 0.00004 -0.00003 0.00038 0.00035 1.90613 A4 1.95396 0.00006 0.00006 0.00019 0.00026 1.95421 A5 1.86706 0.00092 -0.00030 0.00040 0.00009 1.86715 A6 1.97739 -0.00091 0.00027 0.00001 0.00028 1.97767 A7 1.91468 0.00007 -0.00016 0.00007 -0.00009 1.91459 A8 1.88303 -0.00009 0.00011 -0.00022 -0.00011 1.88293 A9 1.86530 -0.00004 -0.00000 -0.00047 -0.00047 1.86482 A10 1.89264 0.00008 0.00006 0.00038 0.00044 1.89308 A11 1.92490 0.00023 -0.00015 0.00031 0.00016 1.92506 A12 1.90867 -0.00024 0.00009 -0.00017 -0.00008 1.90858 A13 1.91156 0.00092 -0.00028 0.00019 -0.00009 1.91147 A14 1.93885 -0.00095 0.00027 -0.00008 0.00019 1.93904 A15 1.88744 -0.00003 0.00000 -0.00062 -0.00062 1.88682 A16 1.89926 0.00003 0.00000 0.00010 0.00010 1.89936 A17 1.91235 -0.00002 0.00002 -0.00011 -0.00009 1.91226 A18 1.90840 0.00003 -0.00003 0.00027 0.00024 1.90864 A19 1.98913 -0.00001 0.00001 -0.00006 -0.00005 1.98908 A20 1.87964 -0.00001 0.00000 -0.00004 -0.00004 1.87960 A21 1.89196 0.00001 0.00001 -0.00005 -0.00005 1.89191 A22 1.87913 -0.00001 -0.00000 -0.00001 -0.00001 1.87912 D1 -3.13558 0.00048 -0.00013 -0.00018 -0.00031 -3.13589 D2 1.04962 -0.00024 0.00022 -0.00063 -0.00041 1.04921 D3 -1.00126 -0.00027 0.00027 -0.00031 -0.00005 -1.00131 D4 -1.01467 0.00050 -0.00017 0.00020 0.00003 -1.01463 D5 -3.11265 -0.00022 0.00018 -0.00024 -0.00006 -3.11271 D6 1.11965 -0.00025 0.00023 0.00007 0.00030 1.11995 D7 3.08512 -0.00001 0.00008 -0.00036 -0.00029 3.08484 D8 -1.14173 -0.00001 0.00007 -0.00032 -0.00025 -1.14198 D9 0.96198 -0.00000 0.00005 -0.00017 -0.00012 0.96186 D10 0.96669 0.00000 0.00010 -0.00052 -0.00042 0.96627 D11 3.02302 0.00000 0.00010 -0.00048 -0.00038 3.02264 D12 -1.15645 0.00001 0.00008 -0.00033 -0.00025 -1.15671 D13 1.88495 -0.00240 0.00000 0.00000 0.00000 1.88495 D14 -2.30515 -0.00109 -0.00039 0.00065 0.00026 -2.30489 D15 -0.23170 -0.00113 -0.00042 -0.00003 -0.00045 -0.23215 D16 -2.32827 -0.00117 -0.00044 0.00066 0.00022 -2.32805 D17 -0.23518 0.00014 -0.00084 0.00131 0.00048 -0.23471 D18 1.83826 0.00010 -0.00086 0.00063 -0.00023 1.83803 D19 -0.30234 -0.00122 -0.00047 0.00001 -0.00045 -0.30280 D20 1.79074 0.00009 -0.00086 0.00067 -0.00019 1.79055 D21 -2.41900 0.00004 -0.00089 -0.00001 -0.00090 -2.41990 D22 -3.07398 0.00057 0.00112 0.00114 0.00226 -3.07172 D23 1.10782 -0.00030 0.00143 0.00042 0.00185 1.10966 D24 -0.97602 -0.00026 0.00143 0.00112 0.00255 -0.97347 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002023 0.001800 NO RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-1.633219D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.154194 -0.470735 0.017643 2 6 0 0.091709 0.154616 1.316671 3 6 0 1.495586 -0.146447 1.839407 4 8 0 2.281466 1.049328 1.745150 5 1 0 3.184291 0.849783 2.013952 6 6 0 -1.486918 -0.190529 -0.505232 7 1 0 -1.590661 -0.632910 -1.497428 8 1 0 -2.235450 -0.652132 0.144295 9 1 0 -1.722979 0.883555 -0.576867 10 1 0 0.541250 -0.139507 -0.644701 11 1 0 1.450154 -0.473265 2.884240 12 1 0 1.936949 -0.955747 1.248604 13 1 0 -0.653760 -0.245706 2.010229 14 1 0 -0.037644 1.248151 1.305381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462534 0.000000 3 C 2.479064 1.527993 0.000000 4 O 3.350718 2.403985 1.434005 0.000000 5 H 4.107858 3.245539 1.968417 0.962894 0.000000 6 C 1.458790 2.435266 3.794023 4.560941 5.408210 7 H 2.094081 3.371901 4.571218 5.323308 6.109692 8 H 2.092982 2.727815 4.129134 5.085296 5.926631 9 H 2.156068 2.722119 4.154328 4.631935 5.549305 10 H 1.015901 2.033612 2.661127 3.186388 3.877216 11 H 3.285014 2.167228 1.095697 2.075306 2.348423 12 H 2.474546 2.154635 1.094905 2.094177 2.324126 13 H 2.066544 1.094077 2.158407 3.219151 3.991334 14 H 2.150912 1.101217 2.140300 2.368798 3.322896 6 7 8 9 10 6 C 0.000000 7 H 1.091291 0.000000 8 H 1.093281 1.763909 0.000000 9 H 1.102049 1.778934 1.772297 0.000000 10 H 2.033598 2.348538 2.931785 2.485557 0.000000 11 H 4.493868 5.335827 4.595973 4.887637 3.659362 12 H 3.922291 4.482069 4.326730 4.484468 2.489744 13 H 2.650423 3.651214 2.479644 3.018531 2.913415 14 H 2.729197 3.715641 3.128825 2.552673 2.462425 11 12 13 14 11 H 0.000000 12 H 1.773434 0.000000 13 H 2.289570 2.792133 0.000000 14 H 2.769406 2.959631 1.762958 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.9808642 2.1825262 2.1477843 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3609512147 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.62D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000149 0.000162 0.000065 Rot= 1.000000 -0.000021 0.000030 -0.000021 Ang= -0.00 deg. 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) = -249.776109056 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000873581 0.002128468 -0.001179194 2 6 -0.000943971 -0.003121328 0.000886963 3 6 -0.000689538 0.001641006 0.002655931 4 8 0.000753465 -0.000663319 -0.002381860 5 1 -0.000002746 0.000002658 -0.000000002 6 6 0.000018366 -0.000006462 0.000001466 7 1 -0.000003605 -0.000000435 0.000000266 8 1 0.000007291 0.000001598 -0.000000768 9 1 -0.000003032 0.000003315 0.000001107 10 1 0.000002604 0.000001055 0.000005149 11 1 0.000008432 -0.000005049 0.000001308 12 1 0.000001026 -0.000012350 -0.000002297 13 1 -0.000009788 0.000006992 0.000004706 14 1 -0.000012084 0.000023851 0.000007225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121328 RMS 0.000912995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002408198 RMS 0.000520663 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 13 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.78D-07 DEPred=-1.63D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.36D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00235 0.00371 0.00462 0.01637 0.02744 Eigenvalues --- 0.04748 0.05244 0.05708 0.07185 0.07640 Eigenvalues --- 0.09181 0.10875 0.11517 0.12244 0.13344 Eigenvalues --- 0.15373 0.16046 0.16535 0.17106 0.21025 Eigenvalues --- 0.23986 0.27411 0.29655 0.31967 0.33375 Eigenvalues --- 0.33869 0.34252 0.34534 0.34858 0.35151 Eigenvalues --- 0.36047 0.41005 0.41890 0.45900 0.55261 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.86700913D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93986 0.06251 -0.00237 Iteration 1 RMS(Cart)= 0.00008261 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76379 -0.00002 -0.00000 -0.00004 -0.00005 2.76374 R2 2.75671 -0.00002 0.00001 -0.00007 -0.00006 2.75665 R3 1.91977 -0.00000 -0.00000 0.00000 -0.00000 1.91977 R4 2.88749 -0.00003 0.00002 -0.00014 -0.00013 2.88736 R5 2.06751 0.00001 -0.00000 0.00003 0.00003 2.06753 R6 2.08100 0.00003 -0.00001 0.00009 0.00008 2.08108 R7 2.70988 0.00002 -0.00001 0.00006 0.00005 2.70993 R8 2.07057 0.00000 -0.00001 0.00002 0.00001 2.07058 R9 2.06907 0.00001 -0.00000 0.00004 0.00004 2.06911 R10 1.81961 -0.00000 0.00000 -0.00001 -0.00001 1.81960 R11 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R12 2.06600 -0.00001 -0.00000 -0.00001 -0.00002 2.06599 R13 2.08257 0.00000 -0.00000 0.00001 0.00001 2.08258 A1 1.97125 0.00001 0.00001 0.00002 0.00003 1.97128 A2 1.90137 -0.00001 0.00000 -0.00004 -0.00004 1.90133 A3 1.90613 0.00000 -0.00002 0.00007 0.00005 1.90618 A4 1.95421 0.00004 -0.00002 0.00005 0.00003 1.95424 A5 1.86715 0.00092 0.00002 -0.00001 0.00001 1.86716 A6 1.97767 -0.00093 -0.00004 0.00006 0.00003 1.97770 A7 1.91459 0.00008 0.00002 0.00002 0.00004 1.91463 A8 1.88293 -0.00006 -0.00000 0.00004 0.00004 1.88296 A9 1.86482 -0.00003 0.00003 -0.00017 -0.00015 1.86468 A10 1.89308 0.00000 -0.00003 0.00003 0.00000 1.89308 A11 1.92506 0.00022 0.00000 0.00009 0.00009 1.92515 A12 1.90858 -0.00021 -0.00000 -0.00001 -0.00002 1.90857 A13 1.91147 0.00095 0.00003 -0.00004 -0.00001 1.91146 A14 1.93904 -0.00095 -0.00003 0.00006 0.00003 1.93907 A15 1.88682 -0.00001 0.00004 -0.00013 -0.00009 1.88673 A16 1.89936 0.00000 -0.00001 0.00002 0.00002 1.89938 A17 1.91226 0.00001 0.00000 0.00005 0.00005 1.91231 A18 1.90864 -0.00001 -0.00001 -0.00004 -0.00006 1.90858 A19 1.98908 0.00000 0.00000 0.00002 0.00002 1.98911 A20 1.87960 0.00000 0.00000 -0.00002 -0.00001 1.87958 A21 1.89191 -0.00000 0.00000 0.00000 0.00000 1.89192 A22 1.87912 0.00000 0.00000 -0.00001 -0.00001 1.87911 D1 -3.13589 0.00049 0.00003 0.00003 0.00006 -3.13584 D2 1.04921 -0.00023 0.00001 -0.00002 -0.00001 1.04920 D3 -1.00131 -0.00026 -0.00002 0.00016 0.00015 -1.00116 D4 -1.01463 0.00049 0.00001 0.00010 0.00011 -1.01452 D5 -3.11271 -0.00023 -0.00001 0.00005 0.00004 -3.11267 D6 1.11995 -0.00026 -0.00003 0.00024 0.00020 1.12015 D7 3.08484 0.00000 0.00001 0.00001 0.00002 3.08485 D8 -1.14198 -0.00000 0.00001 -0.00001 -0.00000 -1.14198 D9 0.96186 -0.00000 0.00000 -0.00005 -0.00004 0.96182 D10 0.96627 0.00000 0.00002 -0.00001 0.00001 0.96628 D11 3.02264 0.00000 0.00002 -0.00002 -0.00001 3.02263 D12 -1.15671 -0.00000 0.00001 -0.00006 -0.00005 -1.15676 D13 1.88495 -0.00241 -0.00000 0.00000 0.00000 1.88495 D14 -2.30489 -0.00111 0.00001 0.00003 0.00004 -2.30485 D15 -0.23215 -0.00112 0.00006 -0.00009 -0.00003 -0.23218 D16 -2.32805 -0.00119 0.00002 0.00003 0.00005 -2.32800 D17 -0.23471 0.00011 0.00003 0.00006 0.00009 -0.23461 D18 1.83803 0.00010 0.00008 -0.00005 0.00002 1.83806 D19 -0.30280 -0.00121 0.00006 -0.00014 -0.00008 -0.30288 D20 1.79055 0.00009 0.00007 -0.00011 -0.00004 1.79051 D21 -2.41990 0.00008 0.00012 -0.00023 -0.00011 -2.42001 D22 -3.07172 0.00056 -0.00022 -0.00011 -0.00032 -3.07204 D23 1.10966 -0.00028 -0.00022 -0.00021 -0.00043 1.10924 D24 -0.97347 -0.00028 -0.00026 -0.00007 -0.00032 -0.97379 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000324 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-6.814855D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4625 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4588 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0159 -DE/DX = 0.0 ! ! R4 R(2,3) 1.528 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1012 -DE/DX = 0.0 ! ! R7 R(3,4) 1.434 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0957 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0949 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9629 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R13 R(6,9) 1.102 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.9442 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.9402 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.2133 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9681 -DE/DX = 0.0 ! ! A5 A(1,2,13) 106.98 -DE/DX = 0.0009 ! ! A6 A(1,2,14) 113.3122 -DE/DX = -0.0009 ! ! A7 A(3,2,13) 109.6979 -DE/DX = 0.0001 ! ! A8 A(3,2,14) 107.8838 -DE/DX = -0.0001 ! ! A9 A(13,2,14) 106.8466 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.4653 -DE/DX = 0.0 ! ! A11 A(2,3,11) 110.2977 -DE/DX = 0.0002 ! ! A12 A(2,3,12) 109.3538 -DE/DX = -0.0002 ! ! A13 A(4,3,11) 109.5193 -DE/DX = 0.0009 ! ! A14 A(4,3,12) 111.0986 -DE/DX = -0.001 ! ! A15 A(11,3,12) 108.1068 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.8255 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5645 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.3569 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.9661 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.693 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3986 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.6659 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.6735 -DE/DX = 0.0005 ! ! D2 D(6,1,2,13) 60.1154 -DE/DX = -0.0002 ! ! D3 D(6,1,2,14) -57.371 -DE/DX = -0.0003 ! ! D4 D(10,1,2,3) -58.1343 -DE/DX = 0.0005 ! ! D5 D(10,1,2,13) -178.3453 -DE/DX = -0.0002 ! ! D6 D(10,1,2,14) 64.1682 -DE/DX = -0.0003 ! ! D7 D(2,1,6,7) 176.7481 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.4308 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 55.1104 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 55.3632 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 173.1843 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -66.2745 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 107.9998 -DE/DX = -0.0024 ! ! D14 D(1,2,3,11) -132.0604 -DE/DX = -0.0011 ! ! D15 D(1,2,3,12) -13.3013 -DE/DX = -0.0011 ! ! D16 D(13,2,3,4) -133.3874 -DE/DX = -0.0012 ! ! D17 D(13,2,3,11) -13.4476 -DE/DX = 0.0001 ! ! D18 D(13,2,3,12) 105.3116 -DE/DX = 0.0001 ! ! D19 D(14,2,3,4) -17.349 -DE/DX = -0.0012 ! ! D20 D(14,2,3,11) 102.5908 -DE/DX = 0.0001 ! ! D21 D(14,2,3,12) -138.65 -DE/DX = 0.0001 ! ! D22 D(2,3,4,5) -175.9964 -DE/DX = 0.0006 ! ! D23 D(11,3,4,5) 63.5791 -DE/DX = -0.0003 ! ! D24 D(12,3,4,5) -55.7755 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02132258 RMS(Int)= 0.01632929 Iteration 2 RMS(Cart)= 0.00038116 RMS(Int)= 0.01632735 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.01632735 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.01632735 Iteration 1 RMS(Cart)= 0.01363436 RMS(Int)= 0.01041023 Iteration 2 RMS(Cart)= 0.00871137 RMS(Int)= 0.01155099 Iteration 3 RMS(Cart)= 0.00556242 RMS(Int)= 0.01324932 Iteration 4 RMS(Cart)= 0.00355068 RMS(Int)= 0.01459595 Iteration 5 RMS(Cart)= 0.00226618 RMS(Int)= 0.01553346 Iteration 6 RMS(Cart)= 0.00144626 RMS(Int)= 0.01615766 Iteration 7 RMS(Cart)= 0.00092295 RMS(Int)= 0.01656526 Iteration 8 RMS(Cart)= 0.00058898 RMS(Int)= 0.01682885 Iteration 9 RMS(Cart)= 0.00037585 RMS(Int)= 0.01699840 Iteration 10 RMS(Cart)= 0.00023984 RMS(Int)= 0.01710713 Iteration 11 RMS(Cart)= 0.00015305 RMS(Int)= 0.01717672 Iteration 12 RMS(Cart)= 0.00009767 RMS(Int)= 0.01722122 Iteration 13 RMS(Cart)= 0.00006232 RMS(Int)= 0.01724964 Iteration 14 RMS(Cart)= 0.00003977 RMS(Int)= 0.01726780 Iteration 15 RMS(Cart)= 0.00002538 RMS(Int)= 0.01727939 Iteration 16 RMS(Cart)= 0.00001619 RMS(Int)= 0.01728679 Iteration 17 RMS(Cart)= 0.00001033 RMS(Int)= 0.01729151 Iteration 18 RMS(Cart)= 0.00000659 RMS(Int)= 0.01729452 Iteration 19 RMS(Cart)= 0.00000421 RMS(Int)= 0.01729645 Iteration 20 RMS(Cart)= 0.00000269 RMS(Int)= 0.01729767 Iteration 21 RMS(Cart)= 0.00000171 RMS(Int)= 0.01729846 Iteration 22 RMS(Cart)= 0.00000109 RMS(Int)= 0.01729896 Iteration 23 RMS(Cart)= 0.00000070 RMS(Int)= 0.01729928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.164843 -0.478877 0.008553 2 6 0 0.118096 0.190500 1.277880 3 6 0 1.515179 -0.145994 1.797116 4 8 0 2.285422 1.063511 1.842646 5 1 0 3.176623 0.853466 2.140805 6 6 0 -1.506294 -0.202439 -0.493553 7 1 0 -1.638003 -0.679465 -1.466296 8 1 0 -2.244403 -0.631400 0.189557 9 1 0 -1.732353 0.871062 -0.599063 10 1 0 0.518568 -0.180096 -0.681306 11 1 0 1.445544 -0.496883 2.832832 12 1 0 1.957857 -0.946490 1.195353 13 1 0 -0.631762 -0.223723 1.958469 14 1 0 0.000168 1.285284 1.298350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462639 0.000000 3 C 2.476337 1.527964 0.000000 4 O 3.427340 2.403832 1.434660 0.000000 5 H 4.181750 3.246344 1.969121 0.962942 0.000000 6 C 1.458773 2.435369 3.792051 4.630072 5.475810 7 H 2.094186 3.372125 4.569136 5.420362 6.208195 8 H 2.092987 2.727888 4.117563 5.111237 5.949767 9 H 2.156065 2.722175 4.162035 4.705475 5.621853 10 H 1.015986 2.033748 2.671512 3.322449 4.012209 11 H 3.251188 2.156963 1.095756 2.029949 2.301951 12 H 2.476492 2.164319 1.094932 2.136911 2.370466 13 H 2.021210 1.094107 2.154398 3.190666 3.961992 14 H 2.191590 1.101307 2.143031 2.359625 3.314524 6 7 8 9 10 6 C 0.000000 7 H 1.091389 0.000000 8 H 1.093367 1.764053 0.000000 9 H 1.102107 1.779081 1.772431 0.000000 10 H 2.033671 2.348697 2.931909 2.485627 0.000000 11 H 4.457004 5.293780 4.541003 4.873213 3.648124 12 H 3.925094 4.481728 4.332424 4.487880 2.486114 13 H 2.603397 3.598506 2.428140 2.991793 2.879857 14 H 2.773746 3.766578 3.152967 2.602572 2.516966 11 12 13 14 11 H 0.000000 12 H 1.773682 0.000000 13 H 2.270314 2.794792 0.000000 14 H 2.760410 2.970516 1.764141 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.9065615 2.1317678 2.1124491 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.0162511537 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.50D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.009478 0.021774 0.008645 Rot= 0.999973 -0.006184 0.001147 -0.003907 Ang= -0.85 deg. 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) = -249.773576454 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003844520 0.007889288 -0.004569332 2 6 -0.004782452 -0.012611355 0.004338938 3 6 -0.004231873 0.004983315 0.015563529 4 8 0.003782430 -0.001294325 -0.009648748 5 1 -0.000023282 0.000027044 0.000020561 6 6 -0.000367578 0.000290431 -0.000412516 7 1 0.000010949 -0.000014495 0.000066268 8 1 0.000054613 -0.000007785 0.000102310 9 1 -0.000028370 -0.000337575 -0.000033733 10 1 -0.000174466 -0.000247599 -0.001184558 11 1 -0.001772323 -0.005612850 -0.001457678 12 1 0.003063073 0.004004795 -0.002112676 13 1 0.000830357 0.003529257 0.004421051 14 1 -0.000205597 -0.000598147 -0.005093415 ------------------------------------------------------------------- Cartesian Forces: Max 0.015563529 RMS 0.004419650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009287256 RMS 0.002420776 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 14 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.00371 0.00462 0.01643 0.02744 Eigenvalues --- 0.04763 0.05099 0.05878 0.07187 0.07642 Eigenvalues --- 0.09141 0.10925 0.11538 0.12211 0.13398 Eigenvalues --- 0.15375 0.16066 0.16538 0.17106 0.20919 Eigenvalues --- 0.23962 0.27425 0.29666 0.31967 0.33372 Eigenvalues --- 0.33865 0.34254 0.34537 0.34859 0.35150 Eigenvalues --- 0.36036 0.40966 0.41902 0.45893 0.55263 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.02246564D-03 EMin= 2.35217336D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03757056 RMS(Int)= 0.00149629 Iteration 2 RMS(Cart)= 0.00145100 RMS(Int)= 0.00037789 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00037789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037789 Iteration 1 RMS(Cart)= 0.00001596 RMS(Int)= 0.00001208 Iteration 2 RMS(Cart)= 0.00001017 RMS(Int)= 0.00001340 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00001537 Iteration 4 RMS(Cart)= 0.00000413 RMS(Int)= 0.00001693 Iteration 5 RMS(Cart)= 0.00000263 RMS(Int)= 0.00001802 Iteration 6 RMS(Cart)= 0.00000168 RMS(Int)= 0.00001874 Iteration 7 RMS(Cart)= 0.00000107 RMS(Int)= 0.00001921 Iteration 8 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76399 0.00112 0.00000 0.00013 0.00013 2.76412 R2 2.75668 0.00039 0.00000 -0.00004 -0.00004 2.75665 R3 1.91993 0.00061 0.00000 0.00017 0.00017 1.92011 R4 2.88743 0.00109 0.00000 0.00711 0.00711 2.89455 R5 2.06756 0.00084 0.00000 -0.00059 -0.00059 2.06697 R6 2.08117 -0.00067 0.00000 -0.00012 -0.00012 2.08105 R7 2.71111 0.00064 0.00000 -0.00213 -0.00213 2.70898 R8 2.07068 0.00053 0.00000 -0.00030 -0.00030 2.07038 R9 2.06912 -0.00053 0.00000 0.00030 0.00030 2.06943 R10 1.81970 -0.00002 0.00000 -0.00017 -0.00017 1.81953 R11 2.06243 -0.00005 0.00000 -0.00038 -0.00038 2.06204 R12 2.06616 0.00003 0.00000 -0.00002 -0.00002 2.06614 R13 2.08268 -0.00032 0.00000 -0.00017 -0.00017 2.08251 A1 1.97128 0.00006 0.00000 -0.00049 -0.00050 1.97079 A2 1.90134 0.00083 0.00000 0.00186 0.00186 1.90320 A3 1.90617 -0.00056 0.00000 0.00213 0.00213 1.90829 A4 1.95088 0.00082 0.00000 0.00219 0.00136 1.95224 A5 1.80698 0.00574 0.00000 0.05491 0.05480 1.86178 A6 2.03796 -0.00610 0.00000 -0.05447 -0.05446 1.98350 A7 1.90911 -0.00203 0.00000 0.00931 0.00855 1.91766 A8 1.88653 0.00196 0.00000 -0.00297 -0.00379 1.88273 A9 1.86649 -0.00033 0.00000 -0.00372 -0.00297 1.86352 A10 1.89232 0.00036 0.00000 0.00363 0.00269 1.89502 A11 1.91093 -0.00051 0.00000 0.01673 0.01595 1.92689 A12 1.92187 0.00069 0.00000 -0.01106 -0.01171 1.91016 A13 1.84844 0.00612 0.00000 0.05875 0.05827 1.90671 A14 2.00065 -0.00605 0.00000 -0.05697 -0.05717 1.94348 A15 1.88710 -0.00030 0.00000 -0.00592 -0.00528 1.88181 A16 1.89950 0.00003 0.00000 -0.00102 -0.00102 1.89848 A17 1.91232 -0.00003 0.00000 -0.00076 -0.00076 1.91156 A18 1.90857 -0.00019 0.00000 0.00125 0.00125 1.90982 A19 1.98903 0.00021 0.00000 -0.00061 -0.00062 1.98842 A20 1.87959 0.00006 0.00000 0.00008 0.00008 1.87966 A21 1.89194 -0.00004 0.00000 0.00007 0.00007 1.89202 A22 1.87915 -0.00001 0.00000 0.00002 0.00003 1.87918 D1 3.11568 0.00090 0.00000 0.01994 0.01987 3.13555 D2 1.06266 -0.00042 0.00000 -0.02377 -0.02435 1.03831 D3 -0.98286 -0.00075 0.00000 -0.02824 -0.02758 -1.01044 D4 -1.04619 0.00082 0.00000 0.02364 0.02357 -1.02263 D5 -3.09922 -0.00050 0.00000 -0.02007 -0.02065 -3.11987 D6 1.13845 -0.00083 0.00000 -0.02454 -0.02388 1.11457 D7 3.08485 0.00043 0.00000 -0.00062 -0.00061 3.08424 D8 -1.14198 0.00037 0.00000 -0.00024 -0.00024 -1.14221 D9 0.96182 0.00037 0.00000 0.00028 0.00028 0.96211 D10 0.96627 -0.00028 0.00000 -0.00417 -0.00417 0.96210 D11 3.02263 -0.00033 0.00000 -0.00379 -0.00379 3.01884 D12 -1.15676 -0.00034 0.00000 -0.00327 -0.00327 -1.16003 D13 2.04203 -0.00929 0.00000 0.00000 0.00000 2.04203 D14 -2.23213 -0.00209 0.00000 0.08068 0.08080 -2.15133 D15 -0.15954 -0.00236 0.00000 0.07698 0.07688 -0.08266 D16 -2.25045 -0.00305 0.00000 0.07351 0.07354 -2.17691 D17 -0.24143 0.00415 0.00000 0.15419 0.15434 -0.08708 D18 1.83117 0.00388 0.00000 0.15049 0.15042 1.98159 D19 -0.22416 -0.00344 0.00000 0.07245 0.07249 -0.15167 D20 1.78486 0.00376 0.00000 0.15312 0.15329 1.93815 D21 -2.42573 0.00349 0.00000 0.14942 0.14937 -2.27636 D22 -3.10841 0.00193 0.00000 0.01408 0.01408 -3.09433 D23 1.12534 -0.00085 0.00000 -0.03793 -0.03886 1.08648 D24 -0.95350 -0.00114 0.00000 -0.03758 -0.03665 -0.99015 Item Value Threshold Converged? Maximum Force 0.003752 0.000450 NO RMS Force 0.001361 0.000300 NO Maximum Displacement 0.148828 0.001800 NO RMS Displacement 0.037586 0.001200 NO Predicted change in Energy=-1.715434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.170910 -0.490513 0.020693 2 6 0 0.107597 0.180121 1.290419 3 6 0 1.510977 -0.144854 1.811099 4 8 0 2.272813 1.068559 1.858530 5 1 0 3.168413 0.861180 2.144856 6 6 0 -1.505760 -0.203143 -0.492689 7 1 0 -1.633223 -0.681362 -1.465185 8 1 0 -2.254110 -0.623103 0.184831 9 1 0 -1.720323 0.872148 -0.602936 10 1 0 0.522137 -0.203715 -0.664758 11 1 0 1.454923 -0.575640 2.816891 12 1 0 1.980788 -0.885252 1.155114 13 1 0 -0.644067 -0.171969 2.002753 14 1 0 0.010545 1.275998 1.241726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462710 0.000000 3 C 2.480681 1.531729 0.000000 4 O 3.432220 2.408367 1.433533 0.000000 5 H 4.182131 3.250000 1.967382 0.962854 0.000000 6 C 1.458755 2.435012 3.796253 4.628506 5.471501 7 H 2.093470 3.371344 4.572513 5.419080 6.202221 8 H 2.093858 2.728581 4.129086 5.114296 5.953868 9 H 2.155559 2.721210 4.159707 4.694947 5.608050 10 H 1.016076 2.035163 2.666672 3.324234 4.003836 11 H 3.235631 2.171769 1.095598 2.071422 2.334979 12 H 2.464251 2.159206 1.095093 2.097010 2.332395 13 H 2.062501 1.093795 2.163719 3.172995 3.952542 14 H 2.155089 1.101243 2.143433 2.354004 3.310566 6 7 8 9 10 6 C 0.000000 7 H 1.091187 0.000000 8 H 1.093357 1.763930 0.000000 9 H 1.102017 1.778891 1.772366 0.000000 10 H 2.035184 2.348278 2.933469 2.487957 0.000000 11 H 4.456200 5.280531 4.548288 4.886051 3.623576 12 H 3.916190 4.468625 4.352531 4.458409 2.429833 13 H 2.640212 3.642047 2.469940 3.006347 2.911470 14 H 2.737743 3.722983 3.138833 2.561597 2.466973 11 12 13 14 11 H 0.000000 12 H 1.770282 0.000000 13 H 2.287254 2.849057 0.000000 14 H 2.827709 2.925809 1.761899 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.8158683 2.1315038 2.1111784 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.9525641842 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.59D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.005183 -0.004540 0.012705 Rot= 0.999999 -0.000268 0.000973 -0.000980 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.775297744 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000987269 0.002069366 -0.000785183 2 6 -0.000649466 -0.003181073 0.001254953 3 6 -0.001062062 0.001191027 0.003256170 4 8 0.000499001 -0.000423973 -0.002605171 5 1 -0.000000425 -0.000001978 0.000168390 6 6 0.000099088 -0.000001641 -0.000167671 7 1 -0.000077778 -0.000020007 -0.000070744 8 1 0.000167241 0.000002313 0.000008920 9 1 -0.000040476 -0.000007139 0.000015914 10 1 -0.000228452 -0.000003190 0.000052980 11 1 -0.000204356 -0.000646002 -0.000293367 12 1 0.000302101 0.000627811 -0.000483316 13 1 0.000011374 0.000543063 0.000400643 14 1 0.000196941 -0.000148576 -0.000752519 ------------------------------------------------------------------- Cartesian Forces: Max 0.003256170 RMS 0.000986382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002290563 RMS 0.000535958 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 14 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.72D-03 DEPred=-1.72D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 1.9224D+00 1.1022D+00 Trust test= 1.00D+00 RLast= 3.67D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00371 0.00462 0.01642 0.02739 Eigenvalues --- 0.04753 0.05220 0.05711 0.07190 0.07638 Eigenvalues --- 0.09169 0.10814 0.11525 0.12207 0.13342 Eigenvalues --- 0.15374 0.16046 0.16539 0.17102 0.21005 Eigenvalues --- 0.23987 0.27407 0.29663 0.31969 0.33375 Eigenvalues --- 0.33869 0.34252 0.34533 0.34856 0.35154 Eigenvalues --- 0.36049 0.41010 0.41969 0.45908 0.55262 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.45868706D-05 EMin= 2.34746151D-03 Quartic linear search produced a step of 0.16613. Iteration 1 RMS(Cart)= 0.01090008 RMS(Int)= 0.00017769 Iteration 2 RMS(Cart)= 0.00015902 RMS(Int)= 0.00007613 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007613 Iteration 1 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76412 -0.00029 0.00002 -0.00075 -0.00073 2.76339 R2 2.75665 -0.00007 -0.00001 -0.00030 -0.00031 2.75634 R3 1.92011 -0.00019 0.00003 -0.00067 -0.00064 1.91947 R4 2.89455 -0.00057 0.00118 -0.00206 -0.00088 2.89366 R5 2.06697 0.00008 -0.00010 -0.00026 -0.00036 2.06661 R6 2.08105 -0.00013 -0.00002 -0.00027 -0.00029 2.08075 R7 2.70898 -0.00018 -0.00035 -0.00067 -0.00102 2.70796 R8 2.07038 -0.00000 -0.00005 -0.00030 -0.00035 2.07003 R9 2.06943 -0.00001 0.00005 0.00035 0.00040 2.06983 R10 1.81953 0.00005 -0.00003 0.00021 0.00019 1.81972 R11 2.06204 0.00008 -0.00006 0.00030 0.00023 2.06228 R12 2.06614 -0.00011 -0.00000 -0.00030 -0.00030 2.06584 R13 2.08251 -0.00000 -0.00003 0.00019 0.00016 2.08267 A1 1.97079 0.00025 -0.00008 0.00095 0.00087 1.97166 A2 1.90320 -0.00002 0.00031 -0.00122 -0.00091 1.90229 A3 1.90829 -0.00015 0.00035 -0.00084 -0.00049 1.90781 A4 1.95224 -0.00007 0.00023 -0.00110 -0.00105 1.95119 A5 1.86178 0.00110 0.00910 -0.00039 0.00869 1.87047 A6 1.98350 -0.00111 -0.00905 -0.00037 -0.00944 1.97406 A7 1.91766 0.00002 0.00142 0.00383 0.00511 1.92277 A8 1.88273 0.00010 -0.00063 -0.00278 -0.00358 1.87915 A9 1.86352 -0.00001 -0.00049 0.00120 0.00086 1.86438 A10 1.89502 -0.00037 0.00045 -0.00241 -0.00215 1.89287 A11 1.92689 0.00012 0.00265 0.00114 0.00365 1.93053 A12 1.91016 -0.00007 -0.00195 -0.00126 -0.00335 1.90681 A13 1.90671 0.00132 0.00968 0.00073 0.01033 1.91704 A14 1.94348 -0.00104 -0.00950 0.00018 -0.00938 1.93410 A15 1.88181 0.00005 -0.00088 0.00168 0.00093 1.88274 A16 1.89848 -0.00002 -0.00017 0.00009 -0.00007 1.89841 A17 1.91156 0.00013 -0.00013 0.00111 0.00098 1.91254 A18 1.90982 -0.00023 0.00021 -0.00134 -0.00114 1.90868 A19 1.98842 0.00007 -0.00010 0.00031 0.00020 1.98862 A20 1.87966 0.00002 0.00001 -0.00003 -0.00001 1.87965 A21 1.89202 -0.00004 0.00001 0.00002 0.00004 1.89205 A22 1.87918 0.00004 0.00000 -0.00010 -0.00009 1.87908 D1 3.13555 0.00047 0.00330 0.00160 0.00489 3.14044 D2 1.03831 -0.00022 -0.00404 -0.00220 -0.00636 1.03195 D3 -1.01044 -0.00029 -0.00458 -0.00321 -0.00766 -1.01810 D4 -1.02263 0.00044 0.00392 0.00030 0.00420 -1.01842 D5 -3.11987 -0.00025 -0.00343 -0.00350 -0.00705 -3.12691 D6 1.11457 -0.00032 -0.00397 -0.00451 -0.00835 1.10622 D7 3.08424 0.00006 -0.00010 -0.00271 -0.00281 3.08143 D8 -1.14221 0.00003 -0.00004 -0.00288 -0.00292 -1.14513 D9 0.96211 -0.00004 0.00005 -0.00377 -0.00373 0.95838 D10 0.96210 0.00002 -0.00069 -0.00119 -0.00188 0.96022 D11 3.01884 -0.00001 -0.00063 -0.00136 -0.00199 3.01685 D12 -1.16003 -0.00008 -0.00054 -0.00225 -0.00280 -1.16283 D13 2.04203 -0.00229 0.00000 0.00000 -0.00000 2.04203 D14 -2.15133 -0.00083 0.01342 0.00008 0.01353 -2.13780 D15 -0.08266 -0.00074 0.01277 0.00205 0.01480 -0.06786 D16 -2.17691 -0.00095 0.01222 0.00132 0.01354 -2.16336 D17 -0.08708 0.00051 0.02564 0.00140 0.02707 -0.06001 D18 1.98159 0.00060 0.02499 0.00336 0.02834 2.00993 D19 -0.15167 -0.00090 0.01204 0.00324 0.01528 -0.13639 D20 1.93815 0.00056 0.02547 0.00332 0.02881 1.96696 D21 -2.27636 0.00065 0.02482 0.00529 0.03008 -2.24628 D22 -3.09433 0.00047 0.00234 -0.04172 -0.03939 -3.13372 D23 1.08648 -0.00024 -0.00646 -0.04209 -0.04872 1.03776 D24 -0.99015 -0.00051 -0.00609 -0.04474 -0.05064 -1.04079 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.046334 0.001800 NO RMS Displacement 0.010917 0.001200 NO Predicted change in Energy=-4.767277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.173209 -0.494163 0.023931 2 6 0 0.107586 0.178266 1.291755 3 6 0 1.511932 -0.146371 1.808653 4 8 0 2.271468 1.068015 1.851494 5 1 0 3.158133 0.867875 2.169374 6 6 0 -1.506419 -0.203532 -0.491410 7 1 0 -1.634671 -0.681256 -1.464185 8 1 0 -2.255814 -0.621940 0.185655 9 1 0 -1.718643 0.872340 -0.601380 10 1 0 0.520914 -0.210823 -0.661369 11 1 0 1.461736 -0.588950 2.809420 12 1 0 1.982531 -0.876467 1.141427 13 1 0 -0.645576 -0.158559 2.009575 14 1 0 0.019831 1.274021 1.228403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462322 0.000000 3 C 2.479092 1.531261 0.000000 4 O 3.428824 2.405691 1.432991 0.000000 5 H 4.189978 3.248325 1.966924 0.962953 0.000000 6 C 1.458592 2.435253 3.795260 4.623685 5.475923 7 H 2.094126 3.371860 4.571508 5.414019 6.210759 8 H 2.092779 2.729367 4.129915 5.111482 5.955293 9 H 2.155623 2.720443 4.157240 4.687842 5.608925 10 H 1.015738 2.033943 2.662195 3.318787 4.016419 11 H 3.231251 2.173856 1.095414 2.078178 2.325890 12 H 2.458083 2.156498 1.095306 2.090141 2.341249 13 H 2.068464 1.093603 2.166877 3.168378 3.943007 14 H 2.148137 1.101087 2.140226 2.345325 3.301412 6 7 8 9 10 6 C 0.000000 7 H 1.091311 0.000000 8 H 1.093196 1.763891 0.000000 9 H 1.102104 1.779085 1.772245 0.000000 10 H 2.034458 2.347843 2.932010 2.488465 0.000000 11 H 4.455780 5.278253 4.550319 4.887099 3.615868 12 H 3.910469 4.462227 4.352224 4.449089 2.414431 13 H 2.645373 3.649456 2.476746 3.005215 2.915025 14 H 2.733195 3.716250 3.140151 2.555728 2.455012 11 12 13 14 11 H 0.000000 12 H 1.770903 0.000000 13 H 2.294722 2.859374 0.000000 14 H 2.837140 2.912792 1.762181 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.8070110 2.1349133 2.1137006 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.0273847817 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.56D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.002478 -0.003489 -0.000404 Rot= 1.000000 0.000533 -0.000424 0.000187 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.775345066 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000360265 0.000935009 -0.000568614 2 6 -0.000284986 -0.001436865 0.000348121 3 6 -0.000503276 0.000524094 0.001167437 4 8 0.000451047 -0.000136124 -0.001013848 5 1 -0.000019213 0.000023997 -0.000012488 6 6 0.000010802 -0.000029081 0.000012807 7 1 0.000013271 -0.000000767 0.000018341 8 1 -0.000010557 0.000002730 -0.000005397 9 1 0.000003493 0.000004506 0.000000812 10 1 0.000021413 0.000018332 0.000015059 11 1 0.000045408 0.000027374 -0.000023640 12 1 -0.000011860 -0.000026308 0.000001349 13 1 -0.000037257 0.000040013 0.000032432 14 1 -0.000038552 0.000053088 0.000027629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436865 RMS 0.000400961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001057264 RMS 0.000230144 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 14 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.73D-05 DEPred=-4.77D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.9224D+00 3.1923D-01 Trust test= 9.93D-01 RLast= 1.06D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00236 0.00371 0.00461 0.01635 0.02737 Eigenvalues --- 0.04758 0.05243 0.05688 0.07189 0.07639 Eigenvalues --- 0.09173 0.10830 0.11524 0.12201 0.13347 Eigenvalues --- 0.15372 0.16042 0.16540 0.17111 0.21055 Eigenvalues --- 0.23999 0.27385 0.29614 0.31966 0.33377 Eigenvalues --- 0.33871 0.34252 0.34547 0.34860 0.35156 Eigenvalues --- 0.36062 0.41065 0.41980 0.45907 0.55264 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.86090988D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98561 0.01439 Iteration 1 RMS(Cart)= 0.00055342 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76339 -0.00005 0.00001 -0.00014 -0.00013 2.76325 R2 2.75634 -0.00003 0.00000 -0.00009 -0.00009 2.75625 R3 1.91947 0.00001 0.00001 0.00002 0.00003 1.91950 R4 2.89366 -0.00008 0.00001 -0.00042 -0.00040 2.89326 R5 2.06661 0.00003 0.00001 0.00010 0.00011 2.06672 R6 2.08075 0.00005 0.00000 0.00019 0.00020 2.08095 R7 2.70796 0.00010 0.00001 0.00028 0.00030 2.70826 R8 2.07003 -0.00003 0.00001 -0.00009 -0.00008 2.06995 R9 2.06983 0.00001 -0.00001 0.00005 0.00005 2.06988 R10 1.81972 -0.00003 -0.00000 -0.00005 -0.00005 1.81967 R11 2.06228 -0.00002 -0.00000 -0.00004 -0.00004 2.06224 R12 2.06584 0.00000 0.00000 0.00000 0.00001 2.06585 R13 2.08267 0.00000 -0.00000 0.00001 0.00001 2.08269 A1 1.97166 0.00003 -0.00001 0.00011 0.00010 1.97175 A2 1.90229 -0.00003 0.00001 -0.00018 -0.00016 1.90213 A3 1.90781 0.00001 0.00001 0.00016 0.00017 1.90797 A4 1.95119 0.00003 0.00002 0.00017 0.00018 1.95137 A5 1.87047 0.00041 -0.00013 0.00024 0.00012 1.87059 A6 1.97406 -0.00042 0.00014 -0.00004 0.00009 1.97415 A7 1.92277 0.00003 -0.00007 0.00013 0.00005 1.92282 A8 1.87915 -0.00002 0.00005 0.00008 0.00013 1.87929 A9 1.86438 -0.00004 -0.00001 -0.00061 -0.00062 1.86375 A10 1.89287 0.00005 0.00003 0.00016 0.00020 1.89306 A11 1.93053 0.00013 -0.00005 0.00039 0.00033 1.93087 A12 1.90681 -0.00013 0.00005 -0.00014 -0.00009 1.90671 A13 1.91704 0.00037 -0.00015 -0.00022 -0.00037 1.91667 A14 1.93410 -0.00042 0.00013 0.00000 0.00014 1.93424 A15 1.88274 -0.00001 -0.00001 -0.00019 -0.00020 1.88254 A16 1.89841 0.00004 0.00000 0.00012 0.00012 1.89853 A17 1.91254 -0.00002 -0.00001 -0.00010 -0.00012 1.91243 A18 1.90868 0.00002 0.00002 0.00011 0.00013 1.90881 A19 1.98862 -0.00001 -0.00000 -0.00001 -0.00001 1.98861 A20 1.87965 -0.00000 0.00000 -0.00001 -0.00001 1.87964 A21 1.89205 0.00001 -0.00000 0.00001 0.00001 1.89206 A22 1.87908 -0.00000 0.00000 0.00001 0.00001 1.87909 D1 3.14044 0.00020 -0.00007 -0.00092 -0.00099 3.13945 D2 1.03195 -0.00013 0.00009 -0.00134 -0.00125 1.03070 D3 -1.01810 -0.00011 0.00011 -0.00072 -0.00061 -1.01871 D4 -1.01842 0.00021 -0.00006 -0.00077 -0.00083 -1.01926 D5 -3.12691 -0.00011 0.00010 -0.00119 -0.00109 -3.12800 D6 1.10622 -0.00009 0.00012 -0.00057 -0.00045 1.10577 D7 3.08143 -0.00001 0.00004 0.00004 0.00008 3.08151 D8 -1.14513 -0.00001 0.00004 0.00003 0.00008 -1.14506 D9 0.95838 0.00000 0.00005 0.00012 0.00017 0.95855 D10 0.96022 0.00001 0.00003 0.00008 0.00011 0.96033 D11 3.01685 0.00000 0.00003 0.00007 0.00010 3.01695 D12 -1.16283 0.00001 0.00004 0.00015 0.00019 -1.16263 D13 2.04203 -0.00106 0.00000 0.00000 0.00000 2.04203 D14 -2.13780 -0.00050 -0.00019 0.00007 -0.00012 -2.13793 D15 -0.06786 -0.00051 -0.00021 -0.00002 -0.00023 -0.06809 D16 -2.16336 -0.00050 -0.00019 0.00050 0.00030 -2.16306 D17 -0.06001 0.00006 -0.00039 0.00057 0.00018 -0.05984 D18 2.00993 0.00005 -0.00041 0.00048 0.00007 2.01000 D19 -0.13639 -0.00054 -0.00022 -0.00012 -0.00034 -0.13672 D20 1.96696 0.00002 -0.00041 -0.00005 -0.00046 1.96650 D21 -2.24628 0.00001 -0.00043 -0.00013 -0.00057 -2.24685 D22 -3.13372 0.00026 0.00057 0.00053 0.00110 -3.13262 D23 1.03776 -0.00015 0.00070 0.00009 0.00079 1.03855 D24 -1.04079 -0.00011 0.00073 0.00046 0.00119 -1.03960 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001884 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-1.392337D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.173002 -0.493726 0.023637 2 6 0 0.107773 0.178492 1.291496 3 6 0 1.511700 -0.146388 1.808749 4 8 0 2.271773 1.067836 1.851935 5 1 0 3.158560 0.867295 2.169141 6 6 0 -1.506461 -0.203806 -0.491325 7 1 0 -1.634544 -0.681492 -1.464116 8 1 0 -2.255553 -0.622719 0.185769 9 1 0 -1.719297 0.871965 -0.601154 10 1 0 0.520929 -0.209827 -0.661648 11 1 0 1.461483 -0.588860 2.809515 12 1 0 1.982193 -0.876769 1.141718 13 1 0 -0.645747 -0.157910 2.009226 14 1 0 0.019993 1.274364 1.228403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462251 0.000000 3 C 2.479010 1.531048 0.000000 4 O 3.429005 2.405810 1.433150 0.000000 5 H 4.189854 3.248386 1.967126 0.962926 0.000000 6 C 1.458544 2.435232 3.795119 4.624175 5.476108 7 H 2.093984 3.371741 4.571305 5.414393 6.210728 8 H 2.092832 2.729447 4.129546 5.111827 5.955378 9 H 2.155575 2.720517 4.157405 4.688780 5.609639 10 H 1.015754 2.033780 2.662426 3.319033 4.016299 11 H 3.231363 2.173877 1.095370 2.078021 2.326056 12 H 2.457985 2.156260 1.095331 2.090396 2.341196 13 H 2.068532 1.093661 2.166772 3.168457 3.943269 14 H 2.148221 1.101192 2.140217 2.345626 3.301712 6 7 8 9 10 6 C 0.000000 7 H 1.091289 0.000000 8 H 1.093199 1.763867 0.000000 9 H 1.102110 1.779077 1.772258 0.000000 10 H 2.034541 2.347868 2.932141 2.488483 0.000000 11 H 4.455615 5.278057 4.549895 4.887129 3.616253 12 H 3.910296 4.461982 4.351651 4.449348 2.415001 13 H 2.644937 3.649104 2.476392 3.004535 2.915029 14 H 2.733590 3.716520 3.140720 2.556234 2.454802 11 12 13 14 11 H 0.000000 12 H 1.770757 0.000000 13 H 2.294907 2.859265 0.000000 14 H 2.837149 2.912923 1.761903 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.8130888 2.1346719 2.1135497 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.0264865795 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.56D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000196 0.000150 -0.000000 Rot= 1.000000 -0.000028 0.000019 0.000005 Ang= -0.00 deg. 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) = -249.775345225 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000404107 0.000918627 -0.000556471 2 6 -0.000434785 -0.001308061 0.000427526 3 6 -0.000333917 0.000533149 0.001192413 4 8 0.000368980 -0.000171388 -0.001071640 5 1 -0.000004183 0.000000121 0.000000656 6 6 0.000009788 -0.000006138 -0.000006945 7 1 0.000002330 -0.000002036 0.000003087 8 1 0.000001950 0.000001245 0.000000585 9 1 -0.000001331 0.000001459 0.000000861 10 1 -0.000002974 0.000004416 0.000004106 11 1 0.000004958 0.000011576 -0.000004141 12 1 -0.000000029 0.000004986 -0.000000903 13 1 -0.000008787 0.000006225 0.000006675 14 1 -0.000006106 0.000005821 0.000004191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308061 RMS 0.000394363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001069019 RMS 0.000231095 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 14 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.58D-07 DEPred=-1.39D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.24D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00241 0.00371 0.00448 0.01637 0.02734 Eigenvalues --- 0.04715 0.05209 0.05477 0.07201 0.07632 Eigenvalues --- 0.09167 0.10784 0.11520 0.12184 0.13232 Eigenvalues --- 0.15370 0.16063 0.16464 0.17145 0.21245 Eigenvalues --- 0.23213 0.26886 0.29711 0.31802 0.33317 Eigenvalues --- 0.33871 0.34152 0.34523 0.34902 0.35162 Eigenvalues --- 0.36031 0.40350 0.42032 0.45900 0.55244 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.14145944D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16625 -0.16013 -0.00612 Iteration 1 RMS(Cart)= 0.00016382 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76325 -0.00002 -0.00003 -0.00004 -0.00006 2.76319 R2 2.75625 -0.00001 -0.00002 -0.00002 -0.00003 2.75622 R3 1.91950 -0.00000 0.00000 -0.00000 -0.00000 1.91949 R4 2.89326 -0.00001 -0.00007 0.00001 -0.00006 2.89320 R5 2.06672 0.00001 0.00002 0.00002 0.00003 2.06675 R6 2.08095 0.00001 0.00003 -0.00000 0.00003 2.08098 R7 2.70826 0.00002 0.00004 0.00003 0.00007 2.70833 R8 2.06995 -0.00001 -0.00002 -0.00001 -0.00003 2.06992 R9 2.06988 -0.00000 0.00001 -0.00002 -0.00001 2.06987 R10 1.81967 -0.00000 -0.00001 -0.00000 -0.00001 1.81966 R11 2.06224 -0.00000 -0.00001 -0.00000 -0.00001 2.06223 R12 2.06585 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R13 2.08269 0.00000 0.00000 0.00000 0.00000 2.08269 A1 1.97175 0.00002 0.00002 0.00006 0.00008 1.97184 A2 1.90213 -0.00001 -0.00003 -0.00000 -0.00003 1.90209 A3 1.90797 -0.00001 0.00002 -0.00004 -0.00002 1.90796 A4 1.95137 0.00002 0.00002 0.00002 0.00004 1.95142 A5 1.87059 0.00041 0.00007 -0.00005 0.00002 1.87061 A6 1.97415 -0.00042 -0.00004 0.00006 0.00002 1.97418 A7 1.92282 0.00003 0.00004 -0.00003 0.00001 1.92283 A8 1.87929 -0.00003 0.00000 0.00002 0.00002 1.87931 A9 1.86375 -0.00001 -0.00010 -0.00003 -0.00013 1.86362 A10 1.89306 0.00001 0.00002 0.00000 0.00002 1.89308 A11 1.93087 0.00010 0.00008 -0.00004 0.00004 1.93091 A12 1.90671 -0.00010 -0.00004 0.00004 0.00001 1.90672 A13 1.91667 0.00041 0.00000 -0.00009 -0.00009 1.91659 A14 1.93424 -0.00043 -0.00003 0.00000 -0.00003 1.93421 A15 1.88254 0.00000 -0.00003 0.00008 0.00005 1.88259 A16 1.89853 -0.00000 0.00002 -0.00005 -0.00003 1.89850 A17 1.91243 -0.00000 -0.00001 -0.00001 -0.00003 1.91240 A18 1.90881 -0.00000 0.00001 -0.00003 -0.00002 1.90880 A19 1.98861 0.00000 -0.00000 0.00002 0.00002 1.98862 A20 1.87964 0.00000 -0.00000 0.00001 0.00001 1.87964 A21 1.89206 0.00000 0.00000 0.00003 0.00003 1.89209 A22 1.87909 -0.00000 0.00000 -0.00001 -0.00001 1.87909 D1 3.13945 0.00021 -0.00014 -0.00011 -0.00024 3.13920 D2 1.03070 -0.00010 -0.00025 -0.00006 -0.00030 1.03040 D3 -1.01871 -0.00011 -0.00015 -0.00002 -0.00017 -1.01888 D4 -1.01926 0.00021 -0.00011 -0.00012 -0.00023 -1.01949 D5 -3.12800 -0.00010 -0.00022 -0.00007 -0.00029 -3.12829 D6 1.10577 -0.00011 -0.00013 -0.00003 -0.00016 1.10561 D7 3.08151 0.00000 -0.00000 0.00014 0.00014 3.08165 D8 -1.14506 0.00000 -0.00001 0.00013 0.00012 -1.14494 D9 0.95855 -0.00000 0.00001 0.00011 0.00011 0.95866 D10 0.96033 0.00000 0.00001 0.00013 0.00014 0.96047 D11 3.01695 0.00000 0.00000 0.00012 0.00012 3.01707 D12 -1.16263 0.00000 0.00002 0.00010 0.00011 -1.16252 D13 2.04203 -0.00107 0.00000 0.00000 0.00000 2.04203 D14 -2.13793 -0.00050 0.00006 -0.00013 -0.00007 -2.13800 D15 -0.06809 -0.00050 0.00005 -0.00003 0.00002 -0.06807 D16 -2.16306 -0.00052 0.00013 -0.00007 0.00007 -2.16299 D17 -0.05984 0.00005 0.00019 -0.00020 -0.00000 -0.05984 D18 2.01000 0.00005 0.00019 -0.00010 0.00009 2.01009 D19 -0.13672 -0.00054 0.00004 -0.00011 -0.00007 -0.13679 D20 1.96650 0.00004 0.00010 -0.00024 -0.00014 1.96636 D21 -2.24685 0.00004 0.00009 -0.00014 -0.00005 -2.24690 D22 -3.13262 0.00025 -0.00006 -0.00027 -0.00033 -3.13295 D23 1.03855 -0.00013 -0.00017 -0.00017 -0.00034 1.03821 D24 -1.03960 -0.00012 -0.00011 -0.00021 -0.00032 -1.03993 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000602 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-5.221822D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4623 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4585 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0158 -DE/DX = 0.0 ! ! R4 R(2,3) 1.531 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0937 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1012 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4331 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0954 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0953 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9629 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1021 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.9731 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.9838 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.3189 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.8053 -DE/DX = 0.0 ! ! A5 A(1,2,13) 107.1766 -DE/DX = 0.0004 ! ! A6 A(1,2,14) 113.1107 -DE/DX = -0.0004 ! ! A7 A(3,2,13) 110.1696 -DE/DX = 0.0 ! ! A8 A(3,2,14) 107.6753 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.7852 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.4646 -DE/DX = 0.0 ! ! A11 A(2,3,11) 110.6306 -DE/DX = 0.0001 ! ! A12 A(2,3,12) 109.2466 -DE/DX = -0.0001 ! ! A13 A(4,3,11) 109.8174 -DE/DX = 0.0004 ! ! A14 A(4,3,12) 110.8236 -DE/DX = -0.0004 ! ! A15 A(11,3,12) 107.8615 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.7775 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5739 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.3669 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.9389 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.6953 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.4071 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.664 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.877 -DE/DX = 0.0002 ! ! D2 D(6,1,2,13) 59.0549 -DE/DX = -0.0001 ! ! D3 D(6,1,2,14) -58.3679 -DE/DX = -0.0001 ! ! D4 D(10,1,2,3) -58.3993 -DE/DX = 0.0002 ! ! D5 D(10,1,2,13) -179.2214 -DE/DX = -0.0001 ! ! D6 D(10,1,2,14) 63.3558 -DE/DX = -0.0001 ! ! D7 D(2,1,6,7) 176.5577 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.607 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.9209 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 55.0229 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 172.8582 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -66.6139 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 116.9998 -DE/DX = -0.0011 ! ! D14 D(1,2,3,11) -122.4943 -DE/DX = -0.0005 ! ! D15 D(1,2,3,12) -3.9013 -DE/DX = -0.0005 ! ! D16 D(13,2,3,4) -123.9342 -DE/DX = -0.0005 ! ! D17 D(13,2,3,11) -3.4284 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) 115.1646 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) -7.8336 -DE/DX = -0.0005 ! ! D20 D(14,2,3,11) 112.6722 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) -128.7348 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -179.4861 -DE/DX = 0.0002 ! ! D23 D(11,3,4,5) 59.5047 -DE/DX = -0.0001 ! ! D24 D(12,3,4,5) -59.5648 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02158493 RMS(Int)= 0.01632597 Iteration 2 RMS(Cart)= 0.00037933 RMS(Int)= 0.01632399 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.01632399 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01632399 Iteration 1 RMS(Cart)= 0.01378450 RMS(Int)= 0.01040376 Iteration 2 RMS(Cart)= 0.00879907 RMS(Int)= 0.01154410 Iteration 3 RMS(Cart)= 0.00561423 RMS(Int)= 0.01324100 Iteration 4 RMS(Cart)= 0.00358147 RMS(Int)= 0.01458580 Iteration 5 RMS(Cart)= 0.00228454 RMS(Int)= 0.01552157 Iteration 6 RMS(Cart)= 0.00145720 RMS(Int)= 0.01614431 Iteration 7 RMS(Cart)= 0.00092947 RMS(Int)= 0.01655078 Iteration 8 RMS(Cart)= 0.00059285 RMS(Int)= 0.01681350 Iteration 9 RMS(Cart)= 0.00037814 RMS(Int)= 0.01698242 Iteration 10 RMS(Cart)= 0.00024119 RMS(Int)= 0.01709069 Iteration 11 RMS(Cart)= 0.00015384 RMS(Int)= 0.01715996 Iteration 12 RMS(Cart)= 0.00009812 RMS(Int)= 0.01720422 Iteration 13 RMS(Cart)= 0.00006259 RMS(Int)= 0.01723249 Iteration 14 RMS(Cart)= 0.00003992 RMS(Int)= 0.01725054 Iteration 15 RMS(Cart)= 0.00002546 RMS(Int)= 0.01726205 Iteration 16 RMS(Cart)= 0.00001624 RMS(Int)= 0.01726940 Iteration 17 RMS(Cart)= 0.00001036 RMS(Int)= 0.01727409 Iteration 18 RMS(Cart)= 0.00000661 RMS(Int)= 0.01727708 Iteration 19 RMS(Cart)= 0.00000421 RMS(Int)= 0.01727898 Iteration 20 RMS(Cart)= 0.00000269 RMS(Int)= 0.01728020 Iteration 21 RMS(Cart)= 0.00000171 RMS(Int)= 0.01728098 Iteration 22 RMS(Cart)= 0.00000109 RMS(Int)= 0.01728147 Iteration 23 RMS(Cart)= 0.00000070 RMS(Int)= 0.01728179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.181891 -0.499842 0.015084 2 6 0 0.135493 0.215690 1.250295 3 6 0 1.532573 -0.140878 1.765197 4 8 0 2.271272 1.074170 1.949126 5 1 0 3.142781 0.857608 2.296857 6 6 0 -1.524940 -0.216416 -0.478115 7 1 0 -1.680752 -0.728360 -1.429300 8 1 0 -2.260955 -0.603073 0.231859 9 1 0 -1.731084 0.856627 -0.622496 10 1 0 0.497619 -0.247782 -0.696714 11 1 0 1.456597 -0.605545 2.754252 12 1 0 2.008194 -0.861141 1.090835 13 1 0 -0.621916 -0.136253 1.956436 14 1 0 0.056808 1.313652 1.218029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462349 0.000000 3 C 2.476113 1.531044 0.000000 4 O 3.498005 2.405598 1.433823 0.000000 5 H 4.254716 3.248251 1.967844 0.962988 0.000000 6 C 1.458546 2.435396 3.792959 4.687039 5.535487 7 H 2.094051 3.371973 4.568961 5.502851 6.298096 8 H 2.092882 2.729569 4.117718 5.128668 5.966421 9 H 2.155578 2.720709 4.165039 4.762291 5.681302 10 H 1.015837 2.033909 2.672745 3.448750 4.144906 11 H 3.193565 2.163707 1.095407 2.033068 2.278869 12 H 2.466627 2.166103 1.095335 2.133378 2.386603 13 H 2.023528 1.093695 2.162964 3.136194 3.908528 14 H 2.189249 1.101250 2.143113 2.344292 3.300769 6 7 8 9 10 6 C 0.000000 7 H 1.091383 0.000000 8 H 1.093291 1.764025 0.000000 9 H 1.102163 1.779228 1.772402 0.000000 10 H 2.034580 2.347964 2.932271 2.488443 0.000000 11 H 4.414655 5.230693 4.492512 4.868437 3.599555 12 H 3.919223 4.469567 4.362347 4.457402 2.419376 13 H 2.597868 3.596517 2.424570 2.977744 2.881840 14 H 2.778477 3.767927 3.165184 2.606331 2.509707 11 12 13 14 11 H 0.000000 12 H 1.771029 0.000000 13 H 2.275293 2.862203 0.000000 14 H 2.828906 2.924690 1.762991 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.7807477 2.1029693 2.0689027 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.7243087516 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.48D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.009109 0.022382 0.008265 Rot= 0.999971 -0.006456 0.001056 -0.003920 Ang= -0.87 deg. 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) = -249.773385974 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003794931 0.006611582 -0.003936959 2 6 -0.004229864 -0.010293522 0.004314652 3 6 -0.004321656 0.002500987 0.014179882 4 8 0.003203500 -0.000309075 -0.008438070 5 1 -0.000138698 0.000006066 -0.000025487 6 6 -0.000383689 0.000249765 -0.000383707 7 1 0.000015639 -0.000012243 0.000070989 8 1 0.000047760 -0.000004210 0.000086083 9 1 -0.000021229 -0.000343967 -0.000018491 10 1 -0.000184425 -0.000280691 -0.001126205 11 1 -0.001677513 -0.005454282 -0.002134076 12 1 0.003083155 0.004307690 -0.001737965 13 1 0.001120195 0.003719553 0.004324530 14 1 -0.000308105 -0.000697653 -0.005175176 ------------------------------------------------------------------- Cartesian Forces: Max 0.014179882 RMS 0.003948738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007994534 RMS 0.002196852 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 15 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00241 0.00371 0.00448 0.01640 0.02735 Eigenvalues --- 0.04740 0.05062 0.05638 0.07202 0.07633 Eigenvalues --- 0.09130 0.10844 0.11525 0.12149 0.13298 Eigenvalues --- 0.15372 0.16076 0.16467 0.17146 0.21141 Eigenvalues --- 0.23191 0.26921 0.29709 0.31801 0.33313 Eigenvalues --- 0.33868 0.34159 0.34524 0.34902 0.35161 Eigenvalues --- 0.36018 0.40328 0.42039 0.45895 0.55246 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.09551716D-03 EMin= 2.41103016D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03807860 RMS(Int)= 0.00154228 Iteration 2 RMS(Cart)= 0.00146298 RMS(Int)= 0.00038742 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00038742 Iteration 1 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000963 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00001104 Iteration 4 RMS(Cart)= 0.00000300 RMS(Int)= 0.00001216 Iteration 5 RMS(Cart)= 0.00000191 RMS(Int)= 0.00001294 Iteration 6 RMS(Cart)= 0.00000122 RMS(Int)= 0.00001346 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00001380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76344 0.00073 0.00000 -0.00148 -0.00148 2.76195 R2 2.75625 0.00038 0.00000 0.00013 0.00013 2.75638 R3 1.91965 0.00060 0.00000 -0.00009 -0.00009 1.91956 R4 2.89325 0.00051 0.00000 0.00340 0.00340 2.89665 R5 2.06678 0.00082 0.00000 -0.00025 -0.00025 2.06653 R6 2.08106 -0.00052 0.00000 0.00061 0.00061 2.08167 R7 2.70953 0.00024 0.00000 -0.00220 -0.00220 2.70733 R8 2.07002 0.00050 0.00000 -0.00058 -0.00058 2.06944 R9 2.06988 -0.00042 0.00000 0.00085 0.00085 2.07073 R10 1.81978 -0.00014 0.00000 -0.00041 -0.00041 1.81937 R11 2.06242 -0.00006 0.00000 -0.00032 -0.00032 2.06210 R12 2.06602 0.00003 0.00000 -0.00025 -0.00025 2.06577 R13 2.08279 -0.00033 0.00000 -0.00021 -0.00021 2.08257 A1 1.97185 0.00009 0.00000 0.00046 0.00046 1.97231 A2 1.90210 0.00079 0.00000 0.00084 0.00084 1.90293 A3 1.90794 -0.00053 0.00000 0.00242 0.00242 1.91035 A4 1.94783 0.00026 0.00000 -0.00006 -0.00089 1.94694 A5 1.81070 0.00546 0.00000 0.05673 0.05669 1.86739 A6 2.03486 -0.00551 0.00000 -0.05524 -0.05524 1.97962 A7 1.91755 -0.00210 0.00000 0.00812 0.00741 1.92496 A8 1.88310 0.00222 0.00000 -0.00147 -0.00235 1.88075 A9 1.86530 -0.00034 0.00000 -0.00360 -0.00283 1.86248 A10 1.89220 -0.00014 0.00000 0.00155 0.00058 1.89278 A11 1.91682 -0.00063 0.00000 0.01674 0.01599 1.93281 A12 1.92018 0.00094 0.00000 -0.01146 -0.01218 1.90800 A13 1.85394 0.00577 0.00000 0.05961 0.05919 1.91314 A14 1.99600 -0.00543 0.00000 -0.05735 -0.05763 1.93837 A15 1.88291 -0.00028 0.00000 -0.00450 -0.00384 1.87907 A16 1.89864 -0.00005 0.00000 0.00007 0.00007 1.89871 A17 1.91242 -0.00004 0.00000 -0.00023 -0.00023 1.91219 A18 1.90878 -0.00016 0.00000 0.00088 0.00088 1.90966 A19 1.98855 0.00019 0.00000 -0.00068 -0.00068 1.98787 A20 1.87965 0.00005 0.00000 -0.00006 -0.00006 1.87959 A21 1.89211 -0.00004 0.00000 -0.00003 -0.00003 1.89208 A22 1.87913 -0.00001 0.00000 0.00014 0.00014 1.87928 D1 3.10770 0.00058 0.00000 0.01773 0.01763 3.12533 D2 1.04403 -0.00024 0.00000 -0.02479 -0.02537 1.01866 D3 -1.00093 -0.00065 0.00000 -0.02999 -0.02930 -1.03024 D4 -1.05100 0.00052 0.00000 0.02172 0.02162 -1.02938 D5 -3.11467 -0.00030 0.00000 -0.02080 -0.02139 -3.13605 D6 1.12355 -0.00072 0.00000 -0.02601 -0.02532 1.09823 D7 3.08165 0.00041 0.00000 -0.00105 -0.00105 3.08060 D8 -1.14493 0.00036 0.00000 -0.00074 -0.00074 -1.14567 D9 0.95867 0.00036 0.00000 -0.00038 -0.00038 0.95830 D10 0.96046 -0.00027 0.00000 -0.00416 -0.00416 0.95630 D11 3.01707 -0.00033 0.00000 -0.00385 -0.00385 3.01322 D12 -1.16252 -0.00032 0.00000 -0.00348 -0.00349 -1.16600 D13 2.19911 -0.00799 0.00000 0.00000 -0.00000 2.19911 D14 -2.06541 -0.00153 0.00000 0.08109 0.08121 -1.98420 D15 0.00463 -0.00169 0.00000 0.07883 0.07872 0.08335 D16 -2.08554 -0.00243 0.00000 0.07409 0.07412 -2.01142 D17 -0.06687 0.00403 0.00000 0.15519 0.15532 0.08846 D18 2.00317 0.00387 0.00000 0.15293 0.15284 2.15600 D19 -0.05803 -0.00272 0.00000 0.07335 0.07340 0.01537 D20 1.96064 0.00374 0.00000 0.15444 0.15461 2.11524 D21 -2.25251 0.00359 0.00000 0.15218 0.15212 -2.10039 D22 3.11381 0.00162 0.00000 0.01308 0.01303 3.12684 D23 1.05467 -0.00063 0.00000 -0.03896 -0.03990 1.01477 D24 -1.02000 -0.00103 0.00000 -0.04039 -0.03940 -1.05941 Item Value Threshold Converged? Maximum Force 0.003680 0.000450 NO RMS Force 0.001366 0.000300 NO Maximum Displacement 0.147155 0.001800 NO RMS Displacement 0.038095 0.001200 NO Predicted change in Energy=-1.762787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.187291 -0.509938 0.029412 2 6 0 0.124914 0.206435 1.264525 3 6 0 1.526134 -0.142292 1.778896 4 8 0 2.257337 1.075758 1.963849 5 1 0 3.134214 0.863080 2.299683 6 6 0 -1.523579 -0.217562 -0.476953 7 1 0 -1.674117 -0.730524 -1.428244 8 1 0 -2.269672 -0.596406 0.226481 9 1 0 -1.719348 0.856667 -0.626024 10 1 0 0.502224 -0.269045 -0.676538 11 1 0 1.466918 -0.683417 2.729115 12 1 0 2.025931 -0.795539 1.054872 13 1 0 -0.631478 -0.080484 2.000343 14 1 0 0.067611 1.301723 1.161928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461564 0.000000 3 C 2.476224 1.532843 0.000000 4 O 3.497526 2.406658 1.432659 0.000000 5 H 4.251083 3.249403 1.966701 0.962772 0.000000 6 C 1.458614 2.435169 3.794110 4.682469 5.529243 7 H 2.093817 3.371263 4.568738 5.497753 6.289441 8 H 2.093472 2.730592 4.126058 5.129170 5.969108 9 H 2.155088 2.719978 4.161095 4.750733 5.667175 10 H 1.015788 2.033758 2.663384 3.443917 4.131219 11 H 3.170947 2.176657 1.095098 2.074871 2.314290 12 H 2.455909 2.159114 1.095782 2.093213 2.351354 13 H 2.065503 1.093562 2.169827 3.111829 3.893630 14 H 2.151670 1.101574 2.143156 2.342869 3.300143 6 7 8 9 10 6 C 0.000000 7 H 1.091214 0.000000 8 H 1.093158 1.763743 0.000000 9 H 1.102050 1.778982 1.772298 0.000000 10 H 2.036262 2.348294 2.933601 2.491016 0.000000 11 H 4.408964 5.210754 4.498095 4.876588 3.563820 12 H 3.908909 4.456506 4.379280 4.425190 2.365726 13 H 2.636594 3.642095 2.469097 2.993245 2.913165 14 H 2.743364 3.724599 3.152911 2.566724 2.456860 11 12 13 14 11 H 0.000000 12 H 1.768660 0.000000 13 H 2.301717 2.909818 0.000000 14 H 2.890487 2.871408 1.761295 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.6915968 2.1060280 2.0713297 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.7521867347 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.54D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.005663 -0.005467 0.013288 Rot= 0.999999 -0.000152 0.001020 -0.000658 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.775151338 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000347758 0.000740740 -0.000335332 2 6 -0.000266960 -0.001271904 0.000812138 3 6 -0.000517521 0.000519622 0.001583215 4 8 0.000032049 -0.000132712 -0.001217758 5 1 0.000023352 -0.000075753 0.000185219 6 6 0.000151505 -0.000042397 -0.000106390 7 1 -0.000024255 -0.000020677 -0.000044025 8 1 0.000084462 -0.000006503 0.000026976 9 1 -0.000028362 0.000012451 0.000016216 10 1 -0.000222115 -0.000025924 -0.000033303 11 1 -0.000280245 -0.000696869 -0.000287258 12 1 0.000311158 0.000746553 -0.000338626 13 1 0.000110612 0.000538695 0.000404553 14 1 0.000278564 -0.000285322 -0.000665625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583215 RMS 0.000495219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845674 RMS 0.000269387 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 15 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.77D-03 DEPred=-1.76D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 1.9224D+00 1.1167D+00 Trust test= 1.00D+00 RLast= 3.72D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00371 0.00448 0.01666 0.02725 Eigenvalues --- 0.04718 0.05191 0.05480 0.07206 0.07629 Eigenvalues --- 0.09131 0.10704 0.11535 0.12107 0.13214 Eigenvalues --- 0.15370 0.16063 0.16465 0.17142 0.21245 Eigenvalues --- 0.23229 0.26879 0.29710 0.31800 0.33316 Eigenvalues --- 0.33869 0.34148 0.34524 0.34901 0.35150 Eigenvalues --- 0.36032 0.40346 0.42062 0.45905 0.55246 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.06897510D-05 EMin= 2.40703276D-03 Quartic linear search produced a step of 0.16435. Iteration 1 RMS(Cart)= 0.01090749 RMS(Int)= 0.00018746 Iteration 2 RMS(Cart)= 0.00016820 RMS(Int)= 0.00007588 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007588 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76195 0.00001 -0.00024 0.00011 -0.00013 2.76182 R2 2.75638 -0.00014 0.00002 -0.00069 -0.00066 2.75572 R3 1.91956 -0.00013 -0.00002 -0.00053 -0.00055 1.91901 R4 2.89665 -0.00050 0.00056 -0.00207 -0.00152 2.89514 R5 2.06653 0.00005 -0.00004 -0.00027 -0.00031 2.06623 R6 2.08167 -0.00024 0.00010 -0.00050 -0.00040 2.08127 R7 2.70733 -0.00028 -0.00036 -0.00098 -0.00134 2.70599 R8 2.06944 0.00011 -0.00010 0.00014 0.00004 2.06948 R9 2.07073 -0.00008 0.00014 0.00019 0.00033 2.07106 R10 1.81937 0.00010 -0.00007 0.00030 0.00024 1.81961 R11 2.06210 0.00005 -0.00005 0.00019 0.00013 2.06223 R12 2.06577 -0.00004 -0.00004 -0.00006 -0.00010 2.06567 R13 2.08257 0.00002 -0.00004 0.00029 0.00025 2.08283 A1 1.97231 0.00017 0.00008 0.00050 0.00058 1.97289 A2 1.90293 0.00006 0.00014 -0.00017 -0.00003 1.90290 A3 1.91035 -0.00016 0.00040 -0.00070 -0.00030 1.91005 A4 1.94694 0.00006 -0.00015 0.00057 0.00025 1.94719 A5 1.86739 0.00053 0.00932 -0.00062 0.00868 1.87607 A6 1.97962 -0.00052 -0.00908 0.00034 -0.00876 1.97085 A7 1.92496 -0.00012 0.00122 0.00266 0.00373 1.92869 A8 1.88075 0.00000 -0.00039 -0.00368 -0.00424 1.87651 A9 1.86248 0.00005 -0.00046 0.00095 0.00064 1.86312 A10 1.89278 -0.00017 0.00010 -0.00066 -0.00075 1.89203 A11 1.93281 -0.00017 0.00263 -0.00028 0.00220 1.93501 A12 1.90800 0.00008 -0.00200 -0.00079 -0.00293 1.90506 A13 1.91314 0.00076 0.00973 0.00086 0.01052 1.92365 A14 1.93837 -0.00059 -0.00947 -0.00026 -0.00979 1.92858 A15 1.87907 0.00008 -0.00063 0.00113 0.00062 1.87969 A16 1.89871 -0.00012 0.00001 -0.00049 -0.00048 1.89823 A17 1.91219 0.00005 -0.00004 0.00041 0.00037 1.91256 A18 1.90966 -0.00014 0.00014 -0.00059 -0.00045 1.90921 A19 1.98787 0.00005 -0.00011 0.00019 0.00008 1.98795 A20 1.87959 0.00003 -0.00001 0.00007 0.00006 1.87965 A21 1.89208 -0.00001 -0.00000 0.00002 0.00001 1.89210 A22 1.87928 0.00002 0.00002 -0.00010 -0.00008 1.87920 D1 3.12533 0.00017 0.00290 -0.00075 0.00213 3.12747 D2 1.01866 -0.00005 -0.00417 -0.00395 -0.00823 1.01043 D3 -1.03024 -0.00016 -0.00482 -0.00490 -0.00959 -1.03983 D4 -1.02938 0.00013 0.00355 -0.00142 0.00211 -1.02727 D5 -3.13605 -0.00009 -0.00351 -0.00462 -0.00825 3.13888 D6 1.09823 -0.00020 -0.00416 -0.00558 -0.00961 1.08862 D7 3.08060 0.00006 -0.00017 -0.00289 -0.00306 3.07754 D8 -1.14567 0.00004 -0.00012 -0.00292 -0.00304 -1.14871 D9 0.95830 0.00000 -0.00006 -0.00335 -0.00341 0.95489 D10 0.95630 -0.00002 -0.00068 -0.00251 -0.00320 0.95311 D11 3.01322 -0.00004 -0.00063 -0.00254 -0.00317 3.01005 D12 -1.16600 -0.00008 -0.00057 -0.00297 -0.00355 -1.16955 D13 2.19911 -0.00085 -0.00000 0.00000 -0.00000 2.19911 D14 -1.98420 -0.00012 0.01335 0.00047 0.01384 -1.97036 D15 0.08335 -0.00007 0.01294 0.00120 0.01411 0.09746 D16 -2.01142 -0.00022 0.01218 0.00132 0.01351 -1.99791 D17 0.08846 0.00050 0.02553 0.00179 0.02735 0.11581 D18 2.15600 0.00055 0.02512 0.00252 0.02762 2.18362 D19 0.01537 -0.00023 0.01206 0.00180 0.01386 0.02923 D20 2.11524 0.00050 0.02541 0.00227 0.02770 2.14294 D21 -2.10039 0.00054 0.02500 0.00299 0.02797 -2.07242 D22 3.12684 0.00008 0.00214 -0.04224 -0.04011 3.08674 D23 1.01477 -0.00007 -0.00656 -0.04201 -0.04875 0.96602 D24 -1.05941 -0.00029 -0.00648 -0.04379 -0.05008 -1.10948 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.050328 0.001800 NO RMS Displacement 0.010915 0.001200 NO Predicted change in Energy=-4.641871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.189163 -0.512520 0.031044 2 6 0 0.125944 0.205396 1.264441 3 6 0 1.527281 -0.142867 1.776414 4 8 0 2.258038 1.075164 1.957734 5 1 0 3.122581 0.865680 2.326315 6 6 0 -1.524852 -0.218623 -0.475005 7 1 0 -1.676228 -0.730627 -1.426761 8 1 0 -2.270906 -0.597424 0.228407 9 1 0 -1.719858 0.856029 -0.623007 10 1 0 0.499974 -0.274551 -0.675849 11 1 0 1.471628 -0.694944 2.720555 12 1 0 2.028351 -0.785611 1.043656 13 1 0 -0.630961 -0.066189 2.005292 14 1 0 0.077970 1.299544 1.148107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461494 0.000000 3 C 2.475709 1.532041 0.000000 4 O 3.495950 2.404782 1.431950 0.000000 5 H 4.258562 3.247057 1.965843 0.962897 0.000000 6 C 1.458262 2.435281 3.793434 4.679996 5.533692 7 H 2.093831 3.371429 4.568179 5.494919 6.297805 8 H 2.092801 2.731808 4.126642 5.128299 5.969220 9 H 2.154934 2.718965 4.159198 4.746779 5.669904 10 H 1.015498 2.033464 2.662009 3.442133 4.146225 11 H 3.166224 2.177555 1.095121 2.081734 2.305779 12 H 2.453024 2.156384 1.095958 2.085852 2.359940 13 H 2.071726 1.093399 2.171698 3.106648 3.880787 14 H 2.145406 1.101360 2.139117 2.336352 3.293337 6 7 8 9 10 6 C 0.000000 7 H 1.091284 0.000000 8 H 1.093103 1.763793 0.000000 9 H 1.102184 1.779157 1.772311 0.000000 10 H 2.035531 2.346855 2.932524 2.491717 0.000000 11 H 4.406516 5.206775 4.497430 4.875501 3.557584 12 H 3.905517 4.453076 4.379915 4.418350 2.356654 13 H 2.640862 3.648705 2.475672 2.990675 2.917352 14 H 2.740139 3.718703 3.156193 2.562369 2.445951 11 12 13 14 11 H 0.000000 12 H 1.769223 0.000000 13 H 2.308206 2.917919 0.000000 14 H 2.897043 2.857056 1.761412 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.7062372 2.1076903 2.0726300 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.8089891517 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.54D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.001661 -0.002858 -0.000715 Rot= 1.000000 0.000501 -0.000440 0.000208 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.775197282 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000167994 -0.000299011 0.000235849 2 6 0.000163552 0.000367153 -0.000255372 3 6 0.000070612 -0.000224324 -0.000423547 4 8 -0.000038471 0.000059801 0.000435663 5 1 -0.000014823 0.000028061 -0.000012892 6 6 0.000003083 -0.000010430 -0.000014853 7 1 0.000001008 -0.000004015 0.000004323 8 1 -0.000007733 0.000005839 -0.000003814 9 1 -0.000005544 -0.000003688 0.000000243 10 1 0.000005423 0.000022530 0.000015923 11 1 0.000038479 0.000021222 -0.000011410 12 1 -0.000033918 0.000012123 0.000015563 13 1 -0.000009345 0.000021794 0.000001440 14 1 -0.000004328 0.000002946 0.000012884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435663 RMS 0.000141120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377714 RMS 0.000084841 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 15 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.59D-05 DEPred=-4.64D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.9224D+00 3.1639D-01 Trust test= 9.90D-01 RLast= 1.05D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00243 0.00371 0.00447 0.01647 0.02725 Eigenvalues --- 0.04713 0.05212 0.05457 0.07205 0.07630 Eigenvalues --- 0.09133 0.10730 0.11537 0.12139 0.13243 Eigenvalues --- 0.15369 0.16063 0.16464 0.17147 0.21256 Eigenvalues --- 0.23221 0.26859 0.29707 0.31807 0.33318 Eigenvalues --- 0.33880 0.34154 0.34526 0.34901 0.35156 Eigenvalues --- 0.36036 0.40398 0.42157 0.45904 0.55250 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.74143759D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98517 0.01483 Iteration 1 RMS(Cart)= 0.00056030 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76182 -0.00002 0.00000 -0.00007 -0.00007 2.76175 R2 2.75572 0.00001 0.00001 0.00002 0.00003 2.75574 R3 1.91901 -0.00000 0.00001 0.00001 0.00002 1.91903 R4 2.89514 0.00005 0.00002 0.00004 0.00006 2.89519 R5 2.06623 0.00000 0.00000 0.00000 0.00001 2.06623 R6 2.08127 0.00000 0.00001 0.00003 0.00004 2.08131 R7 2.70599 0.00010 0.00002 0.00028 0.00030 2.70629 R8 2.06948 -0.00002 -0.00000 -0.00009 -0.00009 2.06939 R9 2.07106 -0.00003 -0.00000 -0.00009 -0.00010 2.07096 R10 1.81961 -0.00002 -0.00000 -0.00004 -0.00005 1.81956 R11 2.06223 -0.00000 -0.00000 -0.00001 -0.00001 2.06222 R12 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06566 R13 2.08283 -0.00000 -0.00000 -0.00001 -0.00001 2.08281 A1 1.97289 0.00006 -0.00001 0.00024 0.00023 1.97312 A2 1.90290 -0.00004 0.00000 -0.00030 -0.00030 1.90261 A3 1.91005 -0.00001 0.00000 -0.00005 -0.00004 1.91001 A4 1.94719 -0.00002 -0.00000 -0.00014 -0.00014 1.94705 A5 1.87607 -0.00014 -0.00013 0.00025 0.00012 1.87618 A6 1.97085 0.00015 0.00013 -0.00003 0.00010 1.97095 A7 1.92869 -0.00000 -0.00006 0.00020 0.00015 1.92884 A8 1.87651 0.00001 0.00006 -0.00006 0.00001 1.87651 A9 1.86312 -0.00001 -0.00001 -0.00022 -0.00023 1.86289 A10 1.89203 0.00004 0.00001 0.00006 0.00007 1.89210 A11 1.93501 0.00000 -0.00003 0.00046 0.00042 1.93544 A12 1.90506 -0.00001 0.00004 -0.00029 -0.00025 1.90482 A13 1.92365 -0.00019 -0.00016 -0.00014 -0.00029 1.92336 A14 1.92858 0.00015 0.00015 -0.00010 0.00004 1.92862 A15 1.87969 0.00000 -0.00001 0.00001 0.00000 1.87969 A16 1.89823 0.00004 0.00001 0.00015 0.00016 1.89839 A17 1.91256 -0.00001 -0.00001 -0.00006 -0.00006 1.91250 A18 1.90921 0.00001 0.00001 0.00005 0.00005 1.90926 A19 1.98795 0.00001 -0.00000 0.00006 0.00006 1.98801 A20 1.87965 -0.00000 -0.00000 -0.00003 -0.00003 1.87962 A21 1.89210 0.00000 -0.00000 0.00003 0.00003 1.89212 A22 1.87920 -0.00001 0.00000 -0.00006 -0.00006 1.87914 D1 3.12747 -0.00008 -0.00003 -0.00064 -0.00067 3.12680 D2 1.01043 0.00002 0.00012 -0.00096 -0.00084 1.00959 D3 -1.03983 0.00003 0.00014 -0.00083 -0.00069 -1.04052 D4 -1.02727 -0.00007 -0.00003 -0.00075 -0.00078 -1.02805 D5 3.13888 0.00003 0.00012 -0.00107 -0.00095 3.13793 D6 1.08862 0.00004 0.00014 -0.00094 -0.00080 1.08782 D7 3.07754 -0.00000 0.00005 0.00037 0.00041 3.07795 D8 -1.14871 -0.00000 0.00005 0.00033 0.00038 -1.14833 D9 0.95489 -0.00000 0.00005 0.00033 0.00038 0.95527 D10 0.95311 0.00001 0.00005 0.00062 0.00067 0.95378 D11 3.01005 0.00001 0.00005 0.00058 0.00063 3.01068 D12 -1.16955 0.00001 0.00005 0.00058 0.00064 -1.16891 D13 2.19911 0.00038 0.00000 0.00000 0.00000 2.19911 D14 -1.97036 0.00017 -0.00021 0.00015 -0.00005 -1.97041 D15 0.09746 0.00017 -0.00021 0.00026 0.00005 0.09751 D16 -1.99791 0.00019 -0.00020 0.00035 0.00015 -1.99776 D17 0.11581 -0.00001 -0.00041 0.00051 0.00010 0.11591 D18 2.18362 -0.00002 -0.00041 0.00061 0.00020 2.18383 D19 0.02923 0.00019 -0.00021 0.00017 -0.00004 0.02919 D20 2.14294 -0.00002 -0.00041 0.00032 -0.00009 2.14285 D21 -2.07242 -0.00002 -0.00041 0.00043 0.00001 -2.07241 D22 3.08674 -0.00006 0.00059 0.00097 0.00156 3.08830 D23 0.96602 0.00002 0.00072 0.00045 0.00118 0.96720 D24 -1.10948 0.00005 0.00074 0.00059 0.00133 -1.10815 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002121 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-8.861874D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.189040 -0.512108 0.031018 2 6 0 0.125869 0.205656 1.264510 3 6 0 1.527092 -0.142981 1.776629 4 8 0 2.258250 1.074950 1.958253 5 1 0 3.123229 0.865199 2.325591 6 6 0 -1.524861 -0.218874 -0.475110 7 1 0 -1.675967 -0.731198 -1.426731 8 1 0 -2.270804 -0.597816 0.228342 9 1 0 -1.720373 0.855645 -0.623370 10 1 0 0.500015 -0.273428 -0.675727 11 1 0 1.471666 -0.695120 2.720693 12 1 0 2.027895 -0.785656 1.043704 13 1 0 -0.631297 -0.065665 2.005196 14 1 0 0.078125 1.299852 1.148345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461457 0.000000 3 C 2.475586 1.532071 0.000000 4 O 3.496029 2.404995 1.432109 0.000000 5 H 4.258306 3.247316 1.966072 0.962871 0.000000 6 C 1.458276 2.435449 3.793482 4.680509 5.533885 7 H 2.093796 3.371511 4.568052 5.495302 6.297673 8 H 2.092851 2.731896 4.126510 5.128652 5.969461 9 H 2.154983 2.719409 4.159721 4.747874 5.670709 10 H 1.015507 2.033231 2.661946 3.442000 4.145556 11 H 3.166353 2.177851 1.095073 2.081629 2.306157 12 H 2.452583 2.156191 1.095907 2.085982 2.359728 13 H 2.071783 1.093403 2.171834 3.106877 3.881446 14 H 2.145459 1.101380 2.139162 2.336553 3.293553 6 7 8 9 10 6 C 0.000000 7 H 1.091280 0.000000 8 H 1.093103 1.763771 0.000000 9 H 1.102177 1.779165 1.772269 0.000000 10 H 2.035521 2.347010 2.932577 2.491519 0.000000 11 H 4.406715 5.206728 4.497484 4.876139 3.557752 12 H 3.905139 4.452483 4.379373 4.418429 2.356531 13 H 2.640805 3.648615 2.475557 2.990695 2.917256 14 H 2.740747 3.719276 3.156742 2.563374 2.445494 11 12 13 14 11 H 0.000000 12 H 1.769146 0.000000 13 H 2.308809 2.917902 0.000000 14 H 2.897266 2.856903 1.761281 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.7100352 2.1074118 2.0724304 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.8041711519 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.54D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000135 0.000125 0.000139 Rot= 1.000000 -0.000026 0.000029 0.000010 Ang= -0.00 deg. 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) = -249.775197372 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000156322 -0.000295405 0.000214703 2 6 0.000154771 0.000407878 -0.000190311 3 6 0.000128386 -0.000137159 -0.000416241 4 8 -0.000119071 0.000030737 0.000381379 5 1 -0.000002581 0.000000278 0.000001516 6 6 0.000005020 -0.000001501 -0.000002007 7 1 0.000000566 -0.000000800 -0.000000320 8 1 0.000000080 0.000000287 0.000000419 9 1 -0.000001686 -0.000000302 -0.000001123 10 1 -0.000005251 -0.000000031 0.000000826 11 1 -0.000004539 0.000000133 0.000001913 12 1 -0.000005175 0.000003486 0.000003775 13 1 0.000001426 -0.000001493 0.000003061 14 1 0.000004376 -0.000006109 0.000002411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416241 RMS 0.000133959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374549 RMS 0.000081051 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 15 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.96D-08 DEPred=-8.86D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.45D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00255 0.00366 0.00430 0.01672 0.02731 Eigenvalues --- 0.04689 0.05237 0.05455 0.07204 0.07627 Eigenvalues --- 0.09144 0.10906 0.11605 0.12246 0.13582 Eigenvalues --- 0.15360 0.16241 0.16427 0.17242 0.21473 Eigenvalues --- 0.22662 0.26735 0.29811 0.31923 0.33328 Eigenvalues --- 0.33520 0.34138 0.34534 0.34894 0.35242 Eigenvalues --- 0.36037 0.38422 0.41305 0.45814 0.55237 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.31169230D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03095 -0.02628 -0.00468 Iteration 1 RMS(Cart)= 0.00017145 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76175 -0.00000 -0.00000 -0.00001 -0.00001 2.76174 R2 2.75574 -0.00000 -0.00000 -0.00000 -0.00000 2.75574 R3 1.91903 -0.00000 -0.00000 -0.00001 -0.00001 1.91902 R4 2.89519 0.00001 -0.00001 0.00003 0.00002 2.89522 R5 2.06623 0.00000 -0.00000 0.00001 0.00001 2.06624 R6 2.08131 -0.00001 -0.00000 -0.00001 -0.00001 2.08130 R7 2.70629 0.00001 0.00000 0.00003 0.00003 2.70632 R8 2.06939 0.00000 -0.00000 0.00001 0.00000 2.06939 R9 2.07096 -0.00001 -0.00000 -0.00002 -0.00002 2.07095 R10 1.81956 -0.00000 -0.00000 -0.00001 -0.00001 1.81956 R11 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R12 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06567 R13 2.08281 0.00000 0.00000 -0.00000 0.00000 2.08281 A1 1.97312 0.00001 0.00001 0.00003 0.00004 1.97316 A2 1.90261 -0.00000 -0.00001 0.00003 0.00002 1.90263 A3 1.91001 -0.00000 -0.00000 -0.00002 -0.00002 1.90999 A4 1.94705 0.00000 -0.00000 0.00006 0.00006 1.94710 A5 1.87618 -0.00014 0.00004 -0.00004 0.00000 1.87619 A6 1.97095 0.00015 -0.00004 0.00006 0.00003 1.97098 A7 1.92884 -0.00002 0.00002 -0.00008 -0.00005 1.92878 A8 1.87651 0.00000 -0.00002 -0.00001 -0.00003 1.87648 A9 1.86289 0.00000 -0.00000 -0.00000 -0.00001 1.86288 A10 1.89210 0.00001 -0.00000 0.00007 0.00007 1.89217 A11 1.93544 -0.00004 0.00002 -0.00009 -0.00006 1.93538 A12 1.90482 0.00003 -0.00002 0.00001 -0.00001 1.90480 A13 1.92336 -0.00015 0.00004 -0.00005 -0.00001 1.92335 A14 1.92862 0.00015 -0.00004 0.00006 0.00001 1.92864 A15 1.87969 0.00000 0.00000 0.00001 0.00001 1.87970 A16 1.89839 -0.00000 0.00000 -0.00001 -0.00001 1.89838 A17 1.91250 -0.00000 -0.00000 -0.00001 -0.00001 1.91249 A18 1.90926 -0.00000 -0.00000 -0.00000 -0.00000 1.90926 A19 1.98801 0.00000 0.00000 0.00002 0.00002 1.98803 A20 1.87962 0.00000 -0.00000 0.00000 0.00000 1.87962 A21 1.89212 -0.00000 0.00000 0.00000 0.00000 1.89213 A22 1.87914 -0.00000 -0.00000 -0.00001 -0.00001 1.87913 D1 3.12680 -0.00008 -0.00001 -0.00021 -0.00022 3.12658 D2 1.00959 0.00004 -0.00006 -0.00012 -0.00019 1.00940 D3 -1.04052 0.00004 -0.00007 -0.00013 -0.00020 -1.04071 D4 -1.02805 -0.00008 -0.00001 -0.00019 -0.00020 -1.02825 D5 3.13793 0.00004 -0.00007 -0.00010 -0.00017 3.13776 D6 1.08782 0.00004 -0.00007 -0.00011 -0.00018 1.08764 D7 3.07795 0.00000 -0.00000 0.00012 0.00012 3.07807 D8 -1.14833 0.00000 -0.00000 0.00011 0.00011 -1.14822 D9 0.95527 0.00000 -0.00000 0.00011 0.00011 0.95538 D10 0.95378 -0.00000 0.00001 0.00007 0.00007 0.95385 D11 3.01068 -0.00000 0.00000 0.00006 0.00006 3.01074 D12 -1.16891 -0.00000 0.00000 0.00006 0.00007 -1.16884 D13 2.19911 0.00037 0.00000 0.00000 0.00000 2.19911 D14 -1.97041 0.00017 0.00006 -0.00008 -0.00001 -1.97042 D15 0.09751 0.00017 0.00007 -0.00011 -0.00005 0.09746 D16 -1.99776 0.00019 0.00007 -0.00006 0.00001 -1.99775 D17 0.11591 -0.00001 0.00013 -0.00014 -0.00001 0.11590 D18 2.18383 -0.00002 0.00014 -0.00018 -0.00004 2.18379 D19 0.02919 0.00019 0.00006 -0.00011 -0.00005 0.02914 D20 2.14285 -0.00002 0.00013 -0.00019 -0.00006 2.14279 D21 -2.07241 -0.00002 0.00013 -0.00023 -0.00009 -2.07251 D22 3.08830 -0.00009 -0.00014 -0.00026 -0.00040 3.08790 D23 0.96720 0.00004 -0.00019 -0.00017 -0.00036 0.96684 D24 -1.10815 0.00004 -0.00019 -0.00018 -0.00037 -1.10853 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000743 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-4.770725D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4615 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4583 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0155 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5321 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0934 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1014 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4321 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0951 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0959 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9629 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0931 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.0515 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.0113 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.4356 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.5577 -DE/DX = 0.0 ! ! A5 A(1,2,13) 107.4974 -DE/DX = -0.0001 ! ! A6 A(1,2,14) 112.9274 -DE/DX = 0.0001 ! ! A7 A(3,2,13) 110.5142 -DE/DX = 0.0 ! ! A8 A(3,2,14) 107.5164 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.7356 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.4096 -DE/DX = 0.0 ! ! A11 A(2,3,11) 110.8925 -DE/DX = 0.0 ! ! A12 A(2,3,12) 109.1379 -DE/DX = 0.0 ! ! A13 A(4,3,11) 110.2004 -DE/DX = -0.0001 ! ! A14 A(4,3,12) 110.5019 -DE/DX = 0.0001 ! ! A15 A(11,3,12) 107.6985 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.7696 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5781 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.3928 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.9046 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.6942 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.4107 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.6669 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.1523 -DE/DX = -0.0001 ! ! D2 D(6,1,2,13) 57.8453 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -59.6172 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -58.9029 -DE/DX = -0.0001 ! ! D5 D(10,1,2,13) 179.7901 -DE/DX = 0.0 ! ! D6 D(10,1,2,14) 62.3276 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 176.3537 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.7945 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.7328 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 54.6473 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 172.4991 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -66.9736 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 125.9999 -DE/DX = 0.0004 ! ! D14 D(1,2,3,11) -112.8963 -DE/DX = 0.0002 ! ! D15 D(1,2,3,12) 5.587 -DE/DX = 0.0002 ! ! D16 D(13,2,3,4) -114.463 -DE/DX = 0.0002 ! ! D17 D(13,2,3,11) 6.6409 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) 125.1242 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) 1.6724 -DE/DX = 0.0002 ! ! D20 D(14,2,3,11) 122.7763 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) -118.7404 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 176.9466 -DE/DX = -0.0001 ! ! D23 D(11,3,4,5) 55.4164 -DE/DX = 0.0 ! ! D24 D(12,3,4,5) -63.4925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02182152 RMS(Int)= 0.01632463 Iteration 2 RMS(Cart)= 0.00038128 RMS(Int)= 0.01632261 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.01632261 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01632261 Iteration 1 RMS(Cart)= 0.01392270 RMS(Int)= 0.01040086 Iteration 2 RMS(Cart)= 0.00888176 RMS(Int)= 0.01154099 Iteration 3 RMS(Cart)= 0.00566432 RMS(Int)= 0.01323722 Iteration 4 RMS(Cart)= 0.00361207 RMS(Int)= 0.01458116 Iteration 5 RMS(Cart)= 0.00230331 RMS(Int)= 0.01551611 Iteration 6 RMS(Cart)= 0.00146875 RMS(Int)= 0.01613815 Iteration 7 RMS(Cart)= 0.00093658 RMS(Int)= 0.01654406 Iteration 8 RMS(Cart)= 0.00059723 RMS(Int)= 0.01680636 Iteration 9 RMS(Cart)= 0.00038084 RMS(Int)= 0.01697496 Iteration 10 RMS(Cart)= 0.00024285 RMS(Int)= 0.01708300 Iteration 11 RMS(Cart)= 0.00015486 RMS(Int)= 0.01715211 Iteration 12 RMS(Cart)= 0.00009875 RMS(Int)= 0.01719626 Iteration 13 RMS(Cart)= 0.00006297 RMS(Int)= 0.01722445 Iteration 14 RMS(Cart)= 0.00004015 RMS(Int)= 0.01724244 Iteration 15 RMS(Cart)= 0.00002561 RMS(Int)= 0.01725392 Iteration 16 RMS(Cart)= 0.00001633 RMS(Int)= 0.01726124 Iteration 17 RMS(Cart)= 0.00001041 RMS(Int)= 0.01726590 Iteration 18 RMS(Cart)= 0.00000664 RMS(Int)= 0.01726888 Iteration 19 RMS(Cart)= 0.00000423 RMS(Int)= 0.01727078 Iteration 20 RMS(Cart)= 0.00000270 RMS(Int)= 0.01727199 Iteration 21 RMS(Cart)= 0.00000172 RMS(Int)= 0.01727277 Iteration 22 RMS(Cart)= 0.00000110 RMS(Int)= 0.01727326 Iteration 23 RMS(Cart)= 0.00000070 RMS(Int)= 0.01727357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195969 -0.516502 0.023193 2 6 0 0.154719 0.243942 1.221097 3 6 0 1.549114 -0.132428 1.732332 4 8 0 2.252573 1.073616 2.053931 5 1 0 3.098469 0.842396 2.451760 6 6 0 -1.542069 -0.231925 -0.460187 7 1 0 -1.720516 -0.778026 -1.388110 8 1 0 -2.272721 -0.578813 0.275269 9 1 0 -1.733898 0.837899 -0.643454 10 1 0 0.476760 -0.309409 -0.708905 11 1 0 1.466960 -0.704790 2.662364 12 1 0 2.058783 -0.764105 0.995967 13 1 0 -0.606190 -0.044596 1.951399 14 1 0 0.113786 1.341196 1.134688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461585 0.000000 3 C 2.472647 1.532107 0.000000 4 O 3.556365 2.404779 1.432768 0.000000 5 H 4.312524 3.246281 1.966815 0.962949 0.000000 6 C 1.458295 2.435623 3.791102 4.735456 5.582848 7 H 2.093900 3.371778 4.565571 5.573299 6.371263 8 H 2.092922 2.732029 4.114451 5.135411 5.967129 9 H 2.155004 2.719597 4.167020 4.819066 5.738653 10 H 1.015588 2.033424 2.672246 3.563640 4.264951 11 H 3.125062 2.167791 1.095128 2.037181 2.258308 12 H 2.468097 2.166172 1.095906 2.129333 2.404397 13 H 2.027055 1.093424 2.168188 3.071390 3.842084 14 H 2.186873 1.101412 2.142175 2.343292 3.300275 6 7 8 9 10 6 C 0.000000 7 H 1.091380 0.000000 8 H 1.093197 1.763930 0.000000 9 H 1.102229 1.779299 1.772415 0.000000 10 H 2.035568 2.347115 2.932716 2.491507 0.000000 11 H 4.362131 5.154776 4.438390 4.853227 3.535855 12 H 3.920425 4.468458 4.394958 4.431539 2.369837 13 H 2.593590 3.596104 2.423246 2.963745 2.884462 14 H 2.785713 3.770979 3.181266 2.613242 2.501016 11 12 13 14 11 H 0.000000 12 H 1.769365 0.000000 13 H 2.288947 2.921065 0.000000 14 H 2.889798 2.869590 1.762328 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.6718448 2.0838778 2.0305385 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.5441907502 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.51D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.008591 0.022831 0.007770 Rot= 0.999969 -0.006702 0.000971 -0.003978 Ang= -0.90 deg. 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) = -249.773833057 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003660955 0.005384018 -0.003224836 2 6 -0.003516673 -0.008169123 0.004224699 3 6 -0.004402429 0.000421872 0.012624879 4 8 0.002601687 0.000406174 -0.007123208 5 1 -0.000232976 -0.000008499 -0.000117043 6 6 -0.000391713 0.000251254 -0.000376005 7 1 0.000021552 -0.000009514 0.000076333 8 1 0.000046312 -0.000002899 0.000074300 9 1 -0.000019507 -0.000352627 -0.000007493 10 1 -0.000217317 -0.000318526 -0.001109027 11 1 -0.001606474 -0.005167275 -0.002759004 12 1 0.003057639 0.004544196 -0.001289819 13 1 0.001439417 0.003837066 0.004203213 14 1 -0.000440471 -0.000816118 -0.005196989 ------------------------------------------------------------------- Cartesian Forces: Max 0.012624879 RMS 0.003515918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006698924 RMS 0.001995826 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 16 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00255 0.00366 0.00430 0.01673 0.02732 Eigenvalues --- 0.04720 0.05097 0.05614 0.07205 0.07628 Eigenvalues --- 0.09100 0.10988 0.11579 0.12207 0.13674 Eigenvalues --- 0.15357 0.16228 0.16434 0.17245 0.21363 Eigenvalues --- 0.22643 0.26779 0.29814 0.31918 0.33324 Eigenvalues --- 0.33512 0.34144 0.34535 0.34894 0.35240 Eigenvalues --- 0.36023 0.38377 0.41344 0.45814 0.55238 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.10829187D-03 EMin= 2.54766149D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03785587 RMS(Int)= 0.00152621 Iteration 2 RMS(Cart)= 0.00143013 RMS(Int)= 0.00038319 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00038319 Iteration 1 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000471 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000518 Iteration 5 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76200 0.00042 0.00000 -0.00230 -0.00230 2.75970 R2 2.75578 0.00037 0.00000 0.00025 0.00025 2.75603 R3 1.91918 0.00059 0.00000 -0.00034 -0.00034 1.91884 R4 2.89526 -0.00013 0.00000 0.00079 0.00079 2.89605 R5 2.06627 0.00079 0.00000 -0.00010 -0.00010 2.06617 R6 2.08137 -0.00039 0.00000 0.00044 0.00044 2.08181 R7 2.70754 -0.00013 0.00000 -0.00303 -0.00303 2.70451 R8 2.06949 0.00048 0.00000 -0.00046 -0.00046 2.06904 R9 2.07096 -0.00033 0.00000 0.00076 0.00076 2.07172 R10 1.81971 -0.00025 0.00000 -0.00047 -0.00047 1.81924 R11 2.06241 -0.00006 0.00000 -0.00023 -0.00023 2.06218 R12 2.06584 0.00002 0.00000 -0.00034 -0.00034 2.06550 R13 2.08291 -0.00034 0.00000 -0.00024 -0.00024 2.08267 A1 1.97318 0.00010 0.00000 0.00148 0.00148 1.97466 A2 1.90264 0.00078 0.00000 0.00105 0.00105 1.90368 A3 1.90997 -0.00055 0.00000 0.00139 0.00138 1.91135 A4 1.94340 -0.00018 0.00000 -0.00145 -0.00224 1.94116 A5 1.81640 0.00516 0.00000 0.05758 0.05764 1.87404 A6 2.03209 -0.00494 0.00000 -0.05480 -0.05483 1.97726 A7 1.92373 -0.00223 0.00000 0.00495 0.00430 1.92803 A8 1.88045 0.00244 0.00000 -0.00076 -0.00166 1.87879 A9 1.86442 -0.00033 0.00000 -0.00186 -0.00110 1.86332 A10 1.89121 -0.00056 0.00000 0.00013 -0.00081 1.89040 A11 1.92143 -0.00080 0.00000 0.01391 0.01321 1.93464 A12 1.91841 0.00116 0.00000 -0.01093 -0.01170 1.90670 A13 1.86100 0.00541 0.00000 0.06053 0.06022 1.92123 A14 1.99070 -0.00482 0.00000 -0.05819 -0.05851 1.93219 A15 1.87996 -0.00023 0.00000 -0.00165 -0.00099 1.87897 A16 1.89854 -0.00013 0.00000 0.00000 0.00000 1.89855 A17 1.91251 -0.00005 0.00000 -0.00009 -0.00009 1.91242 A18 1.90924 -0.00014 0.00000 0.00039 0.00039 1.90964 A19 1.98796 0.00018 0.00000 -0.00050 -0.00050 1.98746 A20 1.87962 0.00005 0.00000 -0.00003 -0.00003 1.87960 A21 1.89214 -0.00003 0.00000 0.00012 0.00012 1.89226 A22 1.87919 -0.00000 0.00000 0.00012 0.00012 1.87930 D1 3.09529 0.00025 0.00000 0.01641 0.01630 3.11159 D2 1.02318 -0.00003 0.00000 -0.02230 -0.02287 1.00031 D3 -1.02313 -0.00052 0.00000 -0.03013 -0.02944 -1.05258 D4 -1.05955 0.00018 0.00000 0.01993 0.01982 -1.03973 D5 -3.13166 -0.00010 0.00000 -0.01878 -0.01935 3.13218 D6 1.10521 -0.00059 0.00000 -0.02661 -0.02592 1.07929 D7 3.07807 0.00041 0.00000 -0.00021 -0.00021 3.07786 D8 -1.14821 0.00035 0.00000 -0.00006 -0.00006 -1.14827 D9 0.95539 0.00037 0.00000 0.00004 0.00004 0.95543 D10 0.95384 -0.00027 0.00000 -0.00355 -0.00355 0.95029 D11 3.01074 -0.00033 0.00000 -0.00340 -0.00341 3.00734 D12 -1.16884 -0.00032 0.00000 -0.00330 -0.00330 -1.17214 D13 2.35619 -0.00670 0.00000 0.00000 -0.00000 2.35619 D14 -1.89792 -0.00098 0.00000 0.08028 0.08037 -1.81756 D15 0.17023 -0.00104 0.00000 0.08006 0.07994 0.25017 D16 -1.92035 -0.00182 0.00000 0.07262 0.07263 -1.84772 D17 0.10872 0.00389 0.00000 0.15291 0.15300 0.26172 D18 2.17688 0.00383 0.00000 0.15268 0.15258 2.32945 D19 0.10793 -0.00203 0.00000 0.07263 0.07268 0.18062 D20 2.13700 0.00369 0.00000 0.15291 0.15305 2.29005 D21 -2.07803 0.00363 0.00000 0.15269 0.15263 -1.92540 D22 3.05147 0.00131 0.00000 0.01266 0.01258 3.06405 D23 0.98365 -0.00038 0.00000 -0.03640 -0.03734 0.94631 D24 -1.08903 -0.00091 0.00000 -0.04102 -0.04000 -1.12903 Item Value Threshold Converged? Maximum Force 0.003593 0.000450 NO RMS Force 0.001384 0.000300 NO Maximum Displacement 0.139983 0.001800 NO RMS Displacement 0.037883 0.001200 NO Predicted change in Energy=-1.767456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.201175 -0.525215 0.038769 2 6 0 0.144397 0.235627 1.236425 3 6 0 1.541376 -0.135643 1.745577 4 8 0 2.238256 1.072177 2.067709 5 1 0 3.090340 0.844796 2.453769 6 6 0 -1.540486 -0.233142 -0.459178 7 1 0 -1.713213 -0.781233 -1.386865 8 1 0 -2.281047 -0.572141 0.269750 9 1 0 -1.722518 0.837279 -0.648087 10 1 0 0.480925 -0.328896 -0.687352 11 1 0 1.475829 -0.778865 2.629176 12 1 0 2.073353 -0.694094 0.966460 13 1 0 -0.610875 0.011802 1.994665 14 1 0 0.124637 1.326004 1.080523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460370 0.000000 3 C 2.470110 1.532523 0.000000 4 O 3.552334 2.403143 1.431167 0.000000 5 H 4.306184 3.245241 1.965219 0.962700 0.000000 6 C 1.458428 2.435907 3.790557 4.729472 5.575998 7 H 2.093857 3.371405 4.563039 5.566266 6.361490 8 H 2.093185 2.733081 4.120620 5.134252 5.969041 9 H 2.154680 2.720064 4.162837 4.808166 5.725834 10 H 1.015407 2.032942 2.661024 3.555500 4.248910 11 H 3.096270 2.177535 1.094887 2.079158 2.296451 12 H 2.462236 2.158270 1.096308 2.087979 2.369500 13 H 2.069244 1.093372 2.171628 3.040934 3.821472 14 H 2.149050 1.101644 2.141461 2.346561 3.303446 6 7 8 9 10 6 C 0.000000 7 H 1.091257 0.000000 8 H 1.093018 1.763669 0.000000 9 H 1.102100 1.779174 1.772243 0.000000 10 H 2.036500 2.346948 2.933206 2.493325 0.000000 11 H 4.351309 5.128214 4.441142 4.856110 3.491656 12 H 3.912128 4.459126 4.411471 4.400057 2.324713 13 H 2.635435 3.644009 2.470991 2.983505 2.915702 14 H 2.752136 3.729094 3.169799 2.576612 2.447656 11 12 13 14 11 H 0.000000 12 H 1.768854 0.000000 13 H 2.319934 2.959827 0.000000 14 H 2.941857 2.809145 1.761750 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.5961069 2.0887081 2.0349573 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6346436496 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.54D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.005919 -0.005948 0.013445 Rot= 0.999999 -0.000098 0.001035 -0.000370 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.775591264 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000232151 -0.000322966 0.000196274 2 6 0.000621039 -0.000100303 0.000197564 3 6 -0.000534114 0.000225741 0.000111254 4 8 -0.000247153 -0.000003536 0.000233380 5 1 0.000003314 -0.000012061 0.000143675 6 6 0.000112294 -0.000076633 0.000035153 7 1 -0.000004928 0.000000877 -0.000014821 8 1 0.000013546 -0.000008286 0.000008349 9 1 -0.000008528 0.000012400 -0.000000196 10 1 -0.000113755 -0.000021872 -0.000048841 11 1 -0.000165667 -0.000675102 -0.000386947 12 1 0.000260894 0.000570283 -0.000269504 13 1 0.000122565 0.000599554 0.000379796 14 1 0.000172643 -0.000188094 -0.000585136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675102 RMS 0.000275074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703693 RMS 0.000207303 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 16 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.76D-03 DEPred=-1.77D-03 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 1.9224D+00 1.1098D+00 Trust test= 9.95D-01 RLast= 3.70D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00366 0.00430 0.01718 0.02718 Eigenvalues --- 0.04693 0.05225 0.05466 0.07207 0.07626 Eigenvalues --- 0.09113 0.10842 0.11605 0.12173 0.13548 Eigenvalues --- 0.15358 0.16237 0.16427 0.17239 0.21497 Eigenvalues --- 0.22683 0.26732 0.29807 0.31923 0.33327 Eigenvalues --- 0.33513 0.34134 0.34534 0.34894 0.35236 Eigenvalues --- 0.36035 0.38411 0.41311 0.45815 0.55238 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.56474777D-05 EMin= 2.54677912D-03 Quartic linear search produced a step of 0.14877. Iteration 1 RMS(Cart)= 0.00961155 RMS(Int)= 0.00013441 Iteration 2 RMS(Cart)= 0.00011540 RMS(Int)= 0.00006693 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006693 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75970 0.00013 -0.00034 0.00039 0.00005 2.75975 R2 2.75603 -0.00013 0.00004 -0.00080 -0.00076 2.75527 R3 1.91884 -0.00005 -0.00005 -0.00031 -0.00036 1.91848 R4 2.89605 -0.00070 0.00012 -0.00292 -0.00280 2.89324 R5 2.06617 0.00006 -0.00001 -0.00017 -0.00019 2.06599 R6 2.08181 -0.00011 0.00007 0.00005 0.00012 2.08192 R7 2.70451 -0.00005 -0.00045 0.00009 -0.00036 2.70415 R8 2.06904 0.00009 -0.00007 0.00006 -0.00001 2.06903 R9 2.07172 0.00003 0.00011 0.00048 0.00059 2.07231 R10 1.81924 0.00006 -0.00007 0.00019 0.00012 1.81936 R11 2.06218 0.00001 -0.00003 0.00008 0.00005 2.06222 R12 2.06550 -0.00000 -0.00005 0.00003 -0.00002 2.06548 R13 2.08267 0.00001 -0.00004 0.00030 0.00026 2.08293 A1 1.97466 0.00003 0.00022 0.00010 0.00032 1.97498 A2 1.90368 0.00007 0.00016 -0.00035 -0.00020 1.90349 A3 1.91135 -0.00006 0.00021 0.00017 0.00038 1.91173 A4 1.94116 0.00009 -0.00033 0.00127 0.00079 1.94195 A5 1.87404 0.00005 0.00858 -0.00030 0.00827 1.88231 A6 1.97726 -0.00003 -0.00816 0.00015 -0.00802 1.96924 A7 1.92803 -0.00019 0.00064 0.00275 0.00327 1.93130 A8 1.87879 0.00006 -0.00025 -0.00300 -0.00340 1.87539 A9 1.86332 0.00001 -0.00016 -0.00079 -0.00082 1.86250 A10 1.89040 -0.00010 -0.00012 0.00017 -0.00012 1.89028 A11 1.93464 -0.00020 0.00197 0.00091 0.00275 1.93739 A12 1.90670 0.00010 -0.00174 -0.00133 -0.00320 1.90350 A13 1.92123 0.00018 0.00896 0.00031 0.00921 1.93044 A14 1.93219 0.00000 -0.00870 0.00036 -0.00840 1.92379 A15 1.87897 0.00002 -0.00015 -0.00042 -0.00045 1.87852 A16 1.89855 0.00001 0.00000 0.00021 0.00021 1.89876 A17 1.91242 0.00001 -0.00001 0.00017 0.00016 1.91258 A18 1.90964 -0.00003 0.00006 0.00009 0.00015 1.90979 A19 1.98746 0.00001 -0.00007 0.00015 0.00007 1.98753 A20 1.87960 0.00001 -0.00000 -0.00008 -0.00008 1.87952 A21 1.89226 -0.00001 0.00002 -0.00023 -0.00021 1.89205 A22 1.87930 0.00001 0.00002 -0.00012 -0.00011 1.87920 D1 3.11159 -0.00012 0.00242 -0.00386 -0.00145 3.11014 D2 1.00031 0.00002 -0.00340 -0.00781 -0.01131 0.98900 D3 -1.05258 -0.00000 -0.00438 -0.00672 -0.01099 -1.06356 D4 -1.03973 -0.00013 0.00295 -0.00383 -0.00089 -1.04062 D5 3.13218 0.00002 -0.00288 -0.00777 -0.01075 3.12143 D6 1.07929 -0.00001 -0.00386 -0.00669 -0.01043 1.06886 D7 3.07786 0.00003 -0.00003 -0.00237 -0.00240 3.07546 D8 -1.14827 0.00003 -0.00001 -0.00231 -0.00232 -1.15059 D9 0.95543 0.00002 0.00001 -0.00230 -0.00229 0.95314 D10 0.95029 -0.00003 -0.00053 -0.00211 -0.00264 0.94765 D11 3.00734 -0.00003 -0.00051 -0.00205 -0.00256 3.00478 D12 -1.17214 -0.00004 -0.00049 -0.00204 -0.00253 -1.17468 D13 2.35619 0.00045 -0.00000 0.00000 -0.00000 2.35619 D14 -1.81756 0.00048 0.01196 0.00104 0.01301 -1.80454 D15 0.25017 0.00045 0.01189 0.00024 0.01211 0.26229 D16 -1.84772 0.00045 0.01081 0.00224 0.01305 -1.83467 D17 0.26172 0.00048 0.02276 0.00328 0.02606 0.28778 D18 2.32945 0.00044 0.02270 0.00248 0.02516 2.35461 D19 0.18062 0.00039 0.01081 0.00105 0.01187 0.19249 D20 2.29005 0.00042 0.02277 0.00209 0.02488 2.31494 D21 -1.92540 0.00039 0.02271 0.00130 0.02398 -1.90142 D22 3.06405 -0.00016 0.00187 -0.03340 -0.03153 3.03251 D23 0.94631 0.00004 -0.00555 -0.03480 -0.04052 0.90579 D24 -1.12903 -0.00010 -0.00595 -0.03470 -0.04048 -1.16951 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.042078 0.001800 NO RMS Displacement 0.009610 0.001200 NO Predicted change in Energy=-3.825013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.201821 -0.526346 0.039113 2 6 0 0.146075 0.235339 1.235589 3 6 0 1.541637 -0.136096 1.744039 4 8 0 2.239524 1.071484 2.064031 5 1 0 3.079509 0.844352 2.476035 6 6 0 -1.541572 -0.234828 -0.456796 7 1 0 -1.715039 -0.781761 -1.385056 8 1 0 -2.281134 -0.575306 0.272440 9 1 0 -1.724794 0.835796 -0.644206 10 1 0 0.479239 -0.330987 -0.687977 11 1 0 1.479004 -0.788848 2.620827 12 1 0 2.074597 -0.685202 0.958538 13 1 0 -0.610011 0.026765 1.997218 14 1 0 0.134587 1.324094 1.067551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460394 0.000000 3 C 2.469558 1.531039 0.000000 4 O 3.551552 2.401663 1.430975 0.000000 5 H 4.310978 3.242629 1.965234 0.962762 0.000000 6 C 1.458026 2.435852 3.789406 4.728393 5.578576 7 H 2.093638 3.371352 4.562243 5.565005 6.367100 8 H 2.092936 2.734254 4.119719 5.134010 5.967223 9 H 2.154484 2.719251 4.161473 4.806861 5.728639 10 H 1.015218 2.032690 2.661085 3.555148 4.260728 11 H 3.091817 2.178197 1.094882 2.085485 2.291271 12 H 2.460215 2.154844 1.096620 2.082128 2.377431 13 H 2.075265 1.093273 2.172605 3.035745 3.809235 14 H 2.143592 1.101706 2.137657 2.342550 3.299476 6 7 8 9 10 6 C 0.000000 7 H 1.091281 0.000000 8 H 1.093007 1.763628 0.000000 9 H 1.102238 1.779169 1.772277 0.000000 10 H 2.036263 2.346055 2.932875 2.494205 0.000000 11 H 4.347710 5.123384 4.438373 4.854300 3.486740 12 H 3.909307 4.456804 4.410805 4.395179 2.319838 13 H 2.637882 3.648915 2.475884 2.978992 2.919713 14 H 2.750160 3.724383 3.174214 2.574072 2.437203 11 12 13 14 11 H 0.000000 12 H 1.768808 0.000000 13 H 2.327680 2.965278 0.000000 14 H 2.946972 2.795137 1.761184 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.6222550 2.0896911 2.0358376 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6801996705 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.56D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000715 -0.001937 -0.000439 Rot= 1.000000 0.000314 -0.000311 0.000137 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.775629554 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000650444 -0.001221446 0.000915881 2 6 0.000716385 0.001582917 -0.000812315 3 6 0.000489223 -0.000280003 -0.001682922 4 8 -0.000522534 -0.000084869 0.001580553 5 1 -0.000015753 0.000021031 -0.000003096 6 6 -0.000028301 0.000007907 -0.000003883 7 1 0.000001550 0.000002547 -0.000002410 8 1 -0.000000254 -0.000002043 -0.000002932 9 1 0.000006043 -0.000005342 -0.000000970 10 1 -0.000003920 0.000004536 0.000000384 11 1 0.000018688 -0.000009507 -0.000008736 12 1 -0.000022361 -0.000002526 0.000009161 13 1 -0.000000210 0.000004803 0.000007902 14 1 0.000011887 -0.000018006 0.000003384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682922 RMS 0.000542575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001546156 RMS 0.000334445 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 16 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.83D-05 DEPred=-3.83D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 1.9224D+00 2.7266D-01 Trust test= 1.00D+00 RLast= 9.09D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00254 0.00367 0.00429 0.01719 0.02719 Eigenvalues --- 0.04686 0.05250 0.05436 0.07206 0.07624 Eigenvalues --- 0.09117 0.10839 0.11610 0.12186 0.13552 Eigenvalues --- 0.15358 0.16242 0.16426 0.17239 0.21509 Eigenvalues --- 0.22671 0.26733 0.29778 0.31920 0.33328 Eigenvalues --- 0.33532 0.34133 0.34535 0.34894 0.35233 Eigenvalues --- 0.36035 0.38464 0.41328 0.45815 0.55240 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.11784240D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02005 -0.02005 Iteration 1 RMS(Cart)= 0.00026747 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75975 0.00005 0.00000 0.00013 0.00013 2.75988 R2 2.75527 0.00002 -0.00002 0.00005 0.00003 2.75530 R3 1.91848 -0.00000 -0.00001 0.00000 -0.00001 1.91848 R4 2.89324 0.00000 -0.00006 0.00002 -0.00004 2.89320 R5 2.06599 0.00000 -0.00000 0.00001 0.00001 2.06599 R6 2.08192 -0.00002 0.00000 -0.00004 -0.00004 2.08188 R7 2.70415 0.00004 -0.00001 0.00006 0.00006 2.70421 R8 2.06903 -0.00000 -0.00000 -0.00001 -0.00001 2.06902 R9 2.07231 -0.00002 0.00001 -0.00004 -0.00003 2.07228 R10 1.81936 -0.00002 0.00000 -0.00004 -0.00004 1.81931 R11 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R12 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R13 2.08293 -0.00001 0.00001 -0.00002 -0.00001 2.08291 A1 1.97498 0.00001 0.00001 0.00002 0.00002 1.97501 A2 1.90349 -0.00000 -0.00000 -0.00007 -0.00007 1.90342 A3 1.91173 -0.00000 0.00001 -0.00007 -0.00006 1.91166 A4 1.94195 -0.00002 0.00002 -0.00000 0.00001 1.94196 A5 1.88231 -0.00058 0.00017 -0.00007 0.00010 1.88241 A6 1.96924 0.00061 -0.00016 0.00014 -0.00002 1.96922 A7 1.93130 -0.00005 0.00007 -0.00006 0.00001 1.93131 A8 1.87539 0.00003 -0.00007 -0.00003 -0.00010 1.87529 A9 1.86250 0.00001 -0.00002 0.00001 -0.00000 1.86249 A10 1.89028 0.00004 -0.00000 0.00023 0.00022 1.89051 A11 1.93739 -0.00012 0.00006 0.00009 0.00014 1.93753 A12 1.90350 0.00011 -0.00006 -0.00013 -0.00020 1.90330 A13 1.93044 -0.00063 0.00018 -0.00020 -0.00002 1.93042 A14 1.92379 0.00062 -0.00017 0.00018 0.00001 1.92380 A15 1.87852 -0.00000 -0.00001 -0.00017 -0.00017 1.87834 A16 1.89876 0.00003 0.00000 0.00014 0.00014 1.89890 A17 1.91258 -0.00000 0.00000 -0.00001 -0.00001 1.91257 A18 1.90979 0.00000 0.00000 0.00003 0.00003 1.90982 A19 1.98753 -0.00001 0.00000 -0.00002 -0.00002 1.98751 A20 1.87952 -0.00000 -0.00000 0.00000 -0.00000 1.87952 A21 1.89205 -0.00000 -0.00000 -0.00002 -0.00002 1.89203 A22 1.87920 0.00000 -0.00000 0.00003 0.00003 1.87922 D1 3.11014 -0.00030 -0.00003 -0.00008 -0.00011 3.11003 D2 0.98900 0.00015 -0.00023 0.00003 -0.00020 0.98881 D3 -1.06356 0.00016 -0.00022 -0.00003 -0.00025 -1.06381 D4 -1.04062 -0.00031 -0.00002 -0.00021 -0.00023 -1.04085 D5 3.12143 0.00015 -0.00022 -0.00010 -0.00031 3.12111 D6 1.06886 0.00015 -0.00021 -0.00015 -0.00036 1.06850 D7 3.07546 -0.00000 -0.00005 -0.00016 -0.00021 3.07526 D8 -1.15059 -0.00000 -0.00005 -0.00015 -0.00020 -1.15079 D9 0.95314 0.00000 -0.00005 -0.00011 -0.00016 0.95298 D10 0.94765 -0.00000 -0.00005 -0.00004 -0.00009 0.94756 D11 3.00478 -0.00000 -0.00005 -0.00003 -0.00008 3.00470 D12 -1.17468 0.00000 -0.00005 0.00001 -0.00004 -1.17471 D13 2.35619 0.00155 -0.00000 0.00000 0.00000 2.35619 D14 -1.80454 0.00072 0.00026 -0.00004 0.00022 -1.80433 D15 0.26229 0.00071 0.00024 -0.00027 -0.00003 0.26226 D16 -1.83467 0.00077 0.00026 -0.00012 0.00014 -1.83453 D17 0.28778 -0.00006 0.00052 -0.00017 0.00036 0.28814 D18 2.35461 -0.00007 0.00050 -0.00040 0.00011 2.35472 D19 0.19249 0.00077 0.00024 -0.00015 0.00008 0.19257 D20 2.31494 -0.00005 0.00050 -0.00020 0.00030 2.31524 D21 -1.90142 -0.00006 0.00048 -0.00043 0.00005 -1.90137 D22 3.03251 -0.00035 -0.00063 -0.00031 -0.00095 3.03157 D23 0.90579 0.00017 -0.00081 -0.00045 -0.00126 0.90453 D24 -1.16951 0.00017 -0.00081 -0.00023 -0.00104 -1.17056 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001326 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-4.084263D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4604 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.458 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0152 -DE/DX = 0.0 ! ! R4 R(2,3) 1.531 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1017 -DE/DX = 0.0 ! ! R7 R(3,4) 1.431 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0949 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0966 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9628 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.093 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.1583 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.0618 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.5338 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.2654 -DE/DX = 0.0 ! ! A5 A(1,2,13) 107.8486 -DE/DX = -0.0006 ! ! A6 A(1,2,14) 112.8292 -DE/DX = 0.0006 ! ! A7 A(3,2,13) 110.6554 -DE/DX = 0.0 ! ! A8 A(3,2,14) 107.4521 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.7132 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.3052 -DE/DX = 0.0 ! ! A11 A(2,3,11) 111.0042 -DE/DX = -0.0001 ! ! A12 A(2,3,12) 109.0625 -DE/DX = 0.0001 ! ! A13 A(4,3,11) 110.6058 -DE/DX = -0.0006 ! ! A14 A(4,3,12) 110.225 -DE/DX = 0.0006 ! ! A15 A(11,3,12) 107.6312 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.7908 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5829 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.4227 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.8773 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.6883 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.4067 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.6701 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.198 -DE/DX = -0.0003 ! ! D2 D(6,1,2,13) 56.6657 -DE/DX = 0.0001 ! ! D3 D(6,1,2,14) -60.9378 -DE/DX = 0.0002 ! ! D4 D(10,1,2,3) -59.6232 -DE/DX = -0.0003 ! ! D5 D(10,1,2,13) 178.8445 -DE/DX = 0.0001 ! ! D6 D(10,1,2,14) 61.241 -DE/DX = 0.0002 ! ! D7 D(2,1,6,7) 176.2111 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.9239 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.6108 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 54.2963 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 172.1613 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -67.304 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 134.9998 -DE/DX = 0.0015 ! ! D14 D(1,2,3,11) -103.3928 -DE/DX = 0.0007 ! ! D15 D(1,2,3,12) 15.028 -DE/DX = 0.0007 ! ! D16 D(13,2,3,4) -105.1188 -DE/DX = 0.0008 ! ! D17 D(13,2,3,11) 16.4886 -DE/DX = -0.0001 ! ! D18 D(13,2,3,12) 134.9094 -DE/DX = -0.0001 ! ! D19 D(14,2,3,4) 11.0286 -DE/DX = 0.0008 ! ! D20 D(14,2,3,11) 132.6361 -DE/DX = -0.0001 ! ! D21 D(14,2,3,12) -108.9432 -DE/DX = -0.0001 ! ! D22 D(2,3,4,5) 173.7503 -DE/DX = -0.0003 ! ! D23 D(11,3,4,5) 51.8981 -DE/DX = 0.0002 ! ! D24 D(12,3,4,5) -67.0082 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02202565 RMS(Int)= 0.01632562 Iteration 2 RMS(Cart)= 0.00038605 RMS(Int)= 0.01632356 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.01632356 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01632356 Iteration 1 RMS(Cart)= 0.01404570 RMS(Int)= 0.01040224 Iteration 2 RMS(Cart)= 0.00895823 RMS(Int)= 0.01154227 Iteration 3 RMS(Cart)= 0.00571253 RMS(Int)= 0.01323875 Iteration 4 RMS(Cart)= 0.00364265 RMS(Int)= 0.01458305 Iteration 5 RMS(Cart)= 0.00232279 RMS(Int)= 0.01551831 Iteration 6 RMS(Cart)= 0.00148117 RMS(Int)= 0.01614061 Iteration 7 RMS(Cart)= 0.00094451 RMS(Int)= 0.01654670 Iteration 8 RMS(Cart)= 0.00060230 RMS(Int)= 0.01680913 Iteration 9 RMS(Cart)= 0.00038408 RMS(Int)= 0.01697782 Iteration 10 RMS(Cart)= 0.00024493 RMS(Int)= 0.01708593 Iteration 11 RMS(Cart)= 0.00015619 RMS(Int)= 0.01715507 Iteration 12 RMS(Cart)= 0.00009960 RMS(Int)= 0.01719925 Iteration 13 RMS(Cart)= 0.00006351 RMS(Int)= 0.01722746 Iteration 14 RMS(Cart)= 0.00004050 RMS(Int)= 0.01724546 Iteration 15 RMS(Cart)= 0.00002583 RMS(Int)= 0.01725695 Iteration 16 RMS(Cart)= 0.00001647 RMS(Int)= 0.01726427 Iteration 17 RMS(Cart)= 0.00001050 RMS(Int)= 0.01726895 Iteration 18 RMS(Cart)= 0.00000670 RMS(Int)= 0.01727193 Iteration 19 RMS(Cart)= 0.00000427 RMS(Int)= 0.01727383 Iteration 20 RMS(Cart)= 0.00000272 RMS(Int)= 0.01727504 Iteration 21 RMS(Cart)= 0.00000174 RMS(Int)= 0.01727581 Iteration 22 RMS(Cart)= 0.00000111 RMS(Int)= 0.01727631 Iteration 23 RMS(Cart)= 0.00000071 RMS(Int)= 0.01727662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.206717 -0.529258 0.032245 2 6 0 0.175866 0.274517 1.190229 3 6 0 1.564569 -0.120706 1.699515 4 8 0 2.228179 1.062499 2.156992 5 1 0 3.045332 0.809045 2.598664 6 6 0 -1.557239 -0.248173 -0.440030 7 1 0 -1.757288 -0.828214 -1.342611 8 1 0 -2.279702 -0.556775 0.320020 9 1 0 -1.739547 0.815901 -0.662601 10 1 0 0.456475 -0.365290 -0.718836 11 1 0 1.475224 -0.791628 2.560185 12 1 0 2.109738 -0.658297 0.914435 13 1 0 -0.584308 0.047496 1.942488 14 1 0 0.169219 1.367339 1.050650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460600 0.000000 3 C 2.466608 1.531035 0.000000 4 O 3.602355 2.401569 1.431656 0.000000 5 H 4.353548 3.240871 1.966104 0.962835 0.000000 6 C 1.458068 2.436104 3.786764 4.774073 5.615606 7 H 2.093770 3.371703 4.559586 5.630805 6.424906 8 H 2.093046 2.734616 4.107503 5.130059 5.950938 9 H 2.154491 2.719353 4.168214 4.873784 5.790592 10 H 1.015299 2.032886 2.671351 3.667138 4.368873 11 H 3.047663 2.168358 1.094930 2.041394 2.242515 12 H 2.482111 2.164733 1.096615 2.125821 2.421788 13 H 2.030825 1.093296 2.169101 2.997720 3.766272 14 H 2.185305 1.101720 2.140632 2.357168 3.313618 6 7 8 9 10 6 C 0.000000 7 H 1.091384 0.000000 8 H 1.093099 1.763786 0.000000 9 H 1.102283 1.779282 1.772442 0.000000 10 H 2.036294 2.346090 2.933011 2.494171 0.000000 11 H 4.300287 5.067770 4.378695 4.827552 3.460000 12 H 3.930585 4.480739 4.430669 4.413310 2.342372 13 H 2.590446 3.596475 2.423202 2.951527 2.887260 14 H 2.795114 3.776186 3.198944 2.623490 2.493110 11 12 13 14 11 H 0.000000 12 H 1.768864 0.000000 13 H 2.308106 2.968657 0.000000 14 H 2.940321 2.808447 1.762147 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.5143930 2.0710012 2.0009024 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.4630775157 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.58D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.007913 0.023023 0.007179 Rot= 0.999968 -0.006904 0.000893 -0.004045 Ang= -0.92 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.774727254 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003539864 0.004443250 -0.002700091 2 6 -0.002902080 -0.006605795 0.004210111 3 6 -0.004518438 -0.001170418 0.011322552 4 8 0.002177271 0.000933923 -0.006050507 5 1 -0.000287497 -0.000004829 -0.000238129 6 6 -0.000408253 0.000298499 -0.000396607 7 1 0.000031361 -0.000006354 0.000082391 8 1 0.000051521 -0.000005358 0.000071736 9 1 -0.000024499 -0.000361932 -0.000000420 10 1 -0.000258536 -0.000363085 -0.001124324 11 1 -0.001532339 -0.004787898 -0.003314594 12 1 0.002988103 0.004691069 -0.000760607 13 1 0.001752383 0.003893883 0.004054315 14 1 -0.000608861 -0.000954954 -0.005155827 ------------------------------------------------------------------- Cartesian Forces: Max 0.011322552 RMS 0.003214644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005744083 RMS 0.001866389 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 17 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00254 0.00367 0.00429 0.01719 0.02720 Eigenvalues --- 0.04716 0.05115 0.05592 0.07207 0.07625 Eigenvalues --- 0.09072 0.10922 0.11578 0.12153 0.13642 Eigenvalues --- 0.15356 0.16229 0.16433 0.17242 0.21400 Eigenvalues --- 0.22654 0.26781 0.29783 0.31915 0.33324 Eigenvalues --- 0.33525 0.34139 0.34535 0.34895 0.35231 Eigenvalues --- 0.36021 0.38422 0.41367 0.45814 0.55241 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.03122350D-03 EMin= 2.53572261D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03659753 RMS(Int)= 0.00143550 Iteration 2 RMS(Cart)= 0.00133598 RMS(Int)= 0.00036100 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00036100 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76013 0.00025 0.00000 -0.00172 -0.00172 2.75841 R2 2.75535 0.00039 0.00000 0.00047 0.00047 2.75582 R3 1.91864 0.00060 0.00000 -0.00038 -0.00038 1.91825 R4 2.89324 -0.00066 0.00000 -0.00273 -0.00273 2.89051 R5 2.06603 0.00076 0.00000 0.00018 0.00018 2.06621 R6 2.08195 -0.00029 0.00000 0.00037 0.00037 2.08232 R7 2.70544 -0.00037 0.00000 -0.00309 -0.00309 2.70235 R8 2.06912 0.00045 0.00000 -0.00023 -0.00023 2.06889 R9 2.07230 -0.00027 0.00000 0.00086 0.00086 2.07316 R10 1.81949 -0.00035 0.00000 -0.00076 -0.00076 1.81873 R11 2.06242 -0.00007 0.00000 -0.00020 -0.00020 2.06222 R12 2.06566 0.00002 0.00000 -0.00034 -0.00034 2.06531 R13 2.08301 -0.00035 0.00000 -0.00033 -0.00033 2.08268 A1 1.97504 0.00007 0.00000 0.00142 0.00142 1.97646 A2 1.90342 0.00082 0.00000 0.00160 0.00160 1.90502 A3 1.91163 -0.00058 0.00000 0.00054 0.00054 1.91217 A4 1.93826 -0.00041 0.00000 -0.00117 -0.00188 1.93638 A5 1.82256 0.00493 0.00000 0.05765 0.05777 1.88034 A6 2.03067 -0.00455 0.00000 -0.05366 -0.05365 1.97702 A7 1.92643 -0.00238 0.00000 0.00071 0.00011 1.92654 A8 1.87934 0.00261 0.00000 0.00038 -0.00044 1.87890 A9 1.86392 -0.00031 0.00000 -0.00110 -0.00038 1.86354 A10 1.88955 -0.00084 0.00000 0.00084 -0.00004 1.88951 A11 1.92371 -0.00097 0.00000 0.01102 0.01034 1.93405 A12 1.91700 0.00132 0.00000 -0.01095 -0.01168 1.90532 A13 1.86822 0.00514 0.00000 0.06027 0.06002 1.92824 A14 1.98611 -0.00437 0.00000 -0.05713 -0.05741 1.92870 A15 1.87855 -0.00018 0.00000 -0.00096 -0.00034 1.87821 A16 1.89908 -0.00019 0.00000 0.00088 0.00088 1.89996 A17 1.91261 -0.00007 0.00000 -0.00012 -0.00012 1.91249 A18 1.90979 -0.00015 0.00000 0.00042 0.00042 1.91022 A19 1.98744 0.00019 0.00000 -0.00049 -0.00049 1.98695 A20 1.87952 0.00005 0.00000 -0.00005 -0.00005 1.87947 A21 1.89204 -0.00003 0.00000 -0.00010 -0.00010 1.89194 A22 1.87928 0.00000 0.00000 0.00035 0.00035 1.87963 D1 3.07896 0.00000 0.00000 0.01463 0.01454 3.09350 D2 1.00265 0.00015 0.00000 -0.01919 -0.01975 0.98290 D3 -1.04653 -0.00038 0.00000 -0.02834 -0.02770 -1.07423 D4 -1.07193 -0.00010 0.00000 0.01744 0.01736 -1.05458 D5 3.13494 0.00006 0.00000 -0.01638 -0.01693 3.11801 D6 1.08576 -0.00048 0.00000 -0.02552 -0.02488 1.06088 D7 3.07525 0.00041 0.00000 -0.00026 -0.00026 3.07499 D8 -1.15078 0.00035 0.00000 -0.00014 -0.00014 -1.15092 D9 0.95299 0.00037 0.00000 0.00029 0.00029 0.95328 D10 0.94755 -0.00027 0.00000 -0.00369 -0.00369 0.94387 D11 3.00470 -0.00034 0.00000 -0.00356 -0.00356 3.00114 D12 -1.17471 -0.00031 0.00000 -0.00314 -0.00314 -1.17785 D13 2.51327 -0.00574 0.00000 0.00000 -0.00000 2.51327 D14 -1.73187 -0.00059 0.00000 0.07904 0.07911 -1.65276 D15 0.33508 -0.00059 0.00000 0.07785 0.07775 0.41283 D16 -1.75714 -0.00138 0.00000 0.07033 0.07032 -1.68681 D17 0.28091 0.00377 0.00000 0.14937 0.14943 0.43034 D18 2.34786 0.00377 0.00000 0.14818 0.14807 2.49593 D19 0.27137 -0.00154 0.00000 0.06961 0.06967 0.34104 D20 2.30942 0.00361 0.00000 0.14865 0.14878 2.45819 D21 -1.90682 0.00361 0.00000 0.14746 0.14741 -1.75941 D22 2.99518 0.00106 0.00000 0.01470 0.01466 3.00984 D23 0.92163 -0.00015 0.00000 -0.03161 -0.03253 0.88910 D24 -1.15145 -0.00080 0.00000 -0.03707 -0.03610 -1.18755 Item Value Threshold Converged? Maximum Force 0.003515 0.000450 NO RMS Force 0.001405 0.000300 NO Maximum Displacement 0.134963 0.001800 NO RMS Displacement 0.036633 0.001200 NO Predicted change in Energy=-1.711603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.211566 -0.537353 0.047206 2 6 0 0.166577 0.266708 1.205300 3 6 0 1.555570 -0.124461 1.712577 4 8 0 2.214882 1.058851 2.170881 5 1 0 3.039422 0.809227 2.599949 6 6 0 -1.555917 -0.249412 -0.439112 7 1 0 -1.750731 -0.831209 -1.341581 8 1 0 -2.287811 -0.550665 0.314576 9 1 0 -1.728717 0.814883 -0.667264 10 1 0 0.459777 -0.383557 -0.698493 11 1 0 1.481843 -0.859313 2.520766 12 1 0 2.120950 -0.586878 0.893992 13 1 0 -0.583342 0.102628 1.983891 14 1 0 0.178864 1.349007 0.998656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459688 0.000000 3 C 2.463069 1.529590 0.000000 4 O 3.597987 2.399040 1.430022 0.000000 5 H 4.347263 3.239230 1.964947 0.962433 0.000000 6 C 1.458319 2.436690 3.785067 4.768914 5.610147 7 H 2.093827 3.371660 4.556205 5.624571 6.416561 8 H 2.093432 2.735965 4.111889 5.129391 5.954128 9 H 2.154242 2.720134 4.163238 4.864829 5.780126 10 H 1.015096 2.033037 2.661043 3.659814 4.353966 11 H 3.014928 2.174466 1.094811 2.083055 2.283932 12 H 2.481960 2.155248 1.097071 2.085112 2.388093 13 H 2.073293 1.093391 2.167977 2.963002 3.742088 14 H 2.148499 1.101918 2.139185 2.367208 3.322393 6 7 8 9 10 6 C 0.000000 7 H 1.091279 0.000000 8 H 1.092918 1.763524 0.000000 9 H 1.102106 1.778990 1.772376 0.000000 10 H 2.036736 2.345272 2.933168 2.495343 0.000000 11 H 4.284956 5.036671 4.378679 4.824330 3.410951 12 H 3.925608 4.477432 4.446820 4.384334 2.310161 13 H 2.634536 3.646041 2.473584 2.974527 2.918845 14 H 2.762533 3.735423 3.187664 2.588328 2.441516 11 12 13 14 11 H 0.000000 12 H 1.768918 0.000000 13 H 2.340631 2.996079 0.000000 14 H 2.981820 2.744139 1.762131 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.4661740 2.0756995 2.0053271 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.5711721753 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.54D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.005541 -0.006094 0.013157 Rot= 0.999999 -0.000113 0.001061 -0.000166 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.776431574 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000521697 -0.000797717 0.000886967 2 6 0.000883149 0.000696910 -0.000236135 3 6 0.000003694 -0.000177830 -0.000714114 4 8 -0.000804222 -0.000055578 0.000922577 5 1 0.000054653 -0.000099999 0.000110316 6 6 0.000100007 -0.000058048 0.000025785 7 1 0.000007504 -0.000008355 0.000001516 8 1 0.000013149 0.000002610 0.000011306 9 1 -0.000020953 0.000016917 0.000006698 10 1 -0.000056912 0.000003240 -0.000044665 11 1 -0.000141752 -0.000542833 -0.000423039 12 1 0.000334804 0.000573055 -0.000202869 13 1 0.000097180 0.000612957 0.000241079 14 1 0.000051395 -0.000165329 -0.000585422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922577 RMS 0.000405211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001208851 RMS 0.000315092 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 17 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.70D-03 DEPred=-1.71D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 1.9224D+00 1.0767D+00 Trust test= 9.96D-01 RLast= 3.59D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00367 0.00429 0.01760 0.02709 Eigenvalues --- 0.04694 0.05232 0.05466 0.07210 0.07623 Eigenvalues --- 0.09091 0.10769 0.11607 0.12143 0.13526 Eigenvalues --- 0.15358 0.16238 0.16426 0.17237 0.21494 Eigenvalues --- 0.22655 0.26731 0.29771 0.31920 0.33327 Eigenvalues --- 0.33519 0.34129 0.34534 0.34894 0.35236 Eigenvalues --- 0.36033 0.38436 0.41335 0.45815 0.55243 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.72180550D-06 EMin= 2.53788027D-03 Quartic linear search produced a step of 0.13981. Iteration 1 RMS(Cart)= 0.00753241 RMS(Int)= 0.00008035 Iteration 2 RMS(Cart)= 0.00005330 RMS(Int)= 0.00005885 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005885 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75841 -0.00012 -0.00024 -0.00007 -0.00032 2.75809 R2 2.75582 -0.00012 0.00007 -0.00060 -0.00053 2.75529 R3 1.91825 -0.00000 -0.00005 -0.00018 -0.00024 1.91802 R4 2.89051 -0.00053 -0.00038 -0.00168 -0.00207 2.88844 R5 2.06621 0.00001 0.00003 -0.00033 -0.00031 2.06590 R6 2.08232 -0.00005 0.00005 0.00005 0.00011 2.08243 R7 2.70235 -0.00014 -0.00043 0.00018 -0.00025 2.70210 R8 2.06889 0.00006 -0.00003 -0.00004 -0.00008 2.06882 R9 2.07316 0.00008 0.00012 0.00048 0.00060 2.07377 R10 1.81873 0.00012 -0.00011 0.00036 0.00026 1.81899 R11 2.06222 0.00000 -0.00003 0.00004 0.00001 2.06223 R12 2.06531 -0.00000 -0.00005 0.00003 -0.00002 2.06530 R13 2.08268 0.00002 -0.00005 0.00029 0.00024 2.08292 A1 1.97646 0.00001 0.00020 -0.00013 0.00007 1.97653 A2 1.90502 0.00004 0.00022 -0.00069 -0.00047 1.90455 A3 1.91217 -0.00002 0.00008 0.00033 0.00040 1.91257 A4 1.93638 -0.00010 -0.00026 0.00030 -0.00009 1.93630 A5 1.88034 -0.00025 0.00808 -0.00066 0.00743 1.88777 A6 1.97702 0.00028 -0.00750 -0.00019 -0.00770 1.96932 A7 1.92654 -0.00009 0.00002 0.00397 0.00388 1.93041 A8 1.87890 0.00020 -0.00006 -0.00233 -0.00253 1.87637 A9 1.86354 -0.00004 -0.00005 -0.00093 -0.00087 1.86267 A10 1.88951 -0.00040 -0.00001 -0.00139 -0.00154 1.88797 A11 1.93405 -0.00019 0.00145 0.00125 0.00259 1.93664 A12 1.90532 0.00030 -0.00163 -0.00052 -0.00227 1.90305 A13 1.92824 -0.00005 0.00839 0.00018 0.00854 1.93678 A14 1.92870 0.00036 -0.00803 0.00027 -0.00781 1.92089 A15 1.87821 -0.00001 -0.00005 0.00023 0.00028 1.87850 A16 1.89996 -0.00012 0.00012 -0.00053 -0.00040 1.89955 A17 1.91249 -0.00001 -0.00002 0.00001 -0.00001 1.91248 A18 1.91022 -0.00003 0.00006 0.00006 0.00011 1.91033 A19 1.98695 0.00003 -0.00007 0.00019 0.00012 1.98707 A20 1.87947 0.00001 -0.00001 -0.00000 -0.00001 1.87946 A21 1.89194 0.00001 -0.00001 -0.00010 -0.00011 1.89183 A22 1.87963 -0.00001 0.00005 -0.00017 -0.00012 1.87951 D1 3.09350 -0.00027 0.00203 -0.00319 -0.00117 3.09233 D2 0.98290 0.00005 -0.00276 -0.00782 -0.01068 0.97223 D3 -1.07423 0.00011 -0.00387 -0.00613 -0.00990 -1.08413 D4 -1.05458 -0.00027 0.00243 -0.00336 -0.00094 -1.05552 D5 3.11801 0.00006 -0.00237 -0.00800 -0.01045 3.10756 D6 1.06088 0.00011 -0.00348 -0.00630 -0.00968 1.05120 D7 3.07499 0.00003 -0.00004 -0.00156 -0.00159 3.07340 D8 -1.15092 0.00002 -0.00002 -0.00153 -0.00154 -1.15246 D9 0.95328 0.00001 0.00004 -0.00157 -0.00153 0.95175 D10 0.94387 -0.00001 -0.00052 -0.00081 -0.00133 0.94254 D11 3.00114 -0.00002 -0.00050 -0.00078 -0.00128 2.99986 D12 -1.17785 -0.00003 -0.00044 -0.00083 -0.00127 -1.17911 D13 2.51327 0.00121 -0.00000 0.00000 0.00000 2.51327 D14 -1.65276 0.00077 0.01106 0.00010 0.01117 -1.64159 D15 0.41283 0.00083 0.01087 0.00081 0.01166 0.42449 D16 -1.68681 0.00078 0.00983 0.00195 0.01178 -1.67503 D17 0.43034 0.00033 0.02089 0.00205 0.02295 0.45329 D18 2.49593 0.00040 0.02070 0.00276 0.02344 2.51937 D19 0.34104 0.00079 0.00974 0.00164 0.01138 0.35242 D20 2.45819 0.00035 0.02080 0.00173 0.02255 2.48075 D21 -1.75941 0.00042 0.02061 0.00244 0.02304 -1.73637 D22 3.00984 -0.00033 0.00205 -0.02141 -0.01937 2.99047 D23 0.88910 0.00019 -0.00455 -0.02217 -0.02686 0.86223 D24 -1.18755 0.00001 -0.00505 -0.02274 -0.02763 -1.21519 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.025485 0.001800 NO RMS Displacement 0.007535 0.001200 NO Predicted change in Energy=-3.124876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.211703 -0.538201 0.048137 2 6 0 0.167489 0.266164 1.205467 3 6 0 1.555324 -0.125716 1.712071 4 8 0 2.214079 1.058341 2.168838 5 1 0 3.030301 0.808030 2.613435 6 6 0 -1.556270 -0.250607 -0.436940 7 1 0 -1.751271 -0.831519 -1.339944 8 1 0 -2.287597 -0.553068 0.316800 9 1 0 -1.729998 0.813919 -0.663919 10 1 0 0.459180 -0.384493 -0.697822 11 1 0 1.484486 -0.868473 2.513205 12 1 0 2.122394 -0.578083 0.888626 13 1 0 -0.583442 0.115922 1.985644 14 1 0 0.186826 1.346242 0.987744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459521 0.000000 3 C 2.461951 1.528497 0.000000 4 O 3.595933 2.396697 1.429890 0.000000 5 H 4.347836 3.235998 1.964661 0.962570 0.000000 6 C 1.458037 2.436369 3.783631 4.766440 5.609111 7 H 2.093580 3.371300 4.554835 5.622021 6.417223 8 H 2.093261 2.736479 4.110652 5.127550 5.950391 9 H 2.154176 2.719393 4.161920 4.862097 5.779405 10 H 1.014971 2.032473 2.660090 3.657756 4.358577 11 H 3.010431 2.175330 1.094771 2.088901 2.282598 12 H 2.481133 2.152857 1.097390 2.079719 2.391771 13 H 2.078461 1.093228 2.169690 2.957674 3.732596 14 H 2.143085 1.101974 2.136374 2.363815 3.319320 6 7 8 9 10 6 C 0.000000 7 H 1.091284 0.000000 8 H 1.092907 1.763514 0.000000 9 H 1.102232 1.779025 1.772393 0.000000 10 H 2.036670 2.344835 2.933030 2.495965 0.000000 11 H 4.281508 5.031724 4.376333 4.822600 3.405317 12 H 3.923893 4.476164 4.446981 4.380524 2.306637 13 H 2.636219 3.649795 2.477243 2.970180 2.922066 14 H 2.760078 3.730549 3.190661 2.585648 2.431204 11 12 13 14 11 H 0.000000 12 H 1.769325 0.000000 13 H 2.350252 3.001107 0.000000 14 H 2.985953 2.731167 1.761477 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.4690971 2.0777794 2.0071799 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6269649005 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.57D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000777 -0.001538 0.000327 Rot= 1.000000 0.000148 -0.000155 0.000028 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.776462487 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001033707 -0.001585741 0.001415623 2 6 0.001158358 0.001956544 -0.001323317 3 6 0.000687489 -0.000047392 -0.002298782 4 8 -0.000809942 -0.000354665 0.002192025 5 1 -0.000001196 0.000027597 0.000007763 6 6 0.000019162 -0.000016874 -0.000041738 7 1 -0.000009754 -0.000001316 -0.000000931 8 1 0.000007227 0.000000835 0.000000586 9 1 -0.000000315 -0.000000635 0.000008033 10 1 -0.000010102 0.000003329 -0.000008551 11 1 0.000014050 -0.000000113 -0.000002170 12 1 -0.000026873 -0.000002659 0.000005065 13 1 0.000014233 0.000003196 0.000036925 14 1 -0.000008631 0.000017895 0.000009469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298782 RMS 0.000753734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002194064 RMS 0.000474988 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 17 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.09D-05 DEPred=-3.12D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 7.23D-02 DXNew= 1.9224D+00 2.1686D-01 Trust test= 9.89D-01 RLast= 7.23D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00252 0.00367 0.00429 0.01790 0.02707 Eigenvalues --- 0.04687 0.05241 0.05443 0.07210 0.07622 Eigenvalues --- 0.09103 0.10733 0.11606 0.12114 0.13540 Eigenvalues --- 0.15356 0.16245 0.16426 0.17235 0.21540 Eigenvalues --- 0.22750 0.26708 0.29739 0.31921 0.33328 Eigenvalues --- 0.33540 0.34121 0.34535 0.34895 0.35237 Eigenvalues --- 0.36037 0.38486 0.41418 0.45815 0.55244 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.41508461D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02050 -0.02050 Iteration 1 RMS(Cart)= 0.00046375 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75809 0.00006 -0.00001 0.00007 0.00007 2.75816 R2 2.75529 -0.00001 -0.00001 -0.00007 -0.00008 2.75521 R3 1.91802 -0.00000 -0.00000 0.00000 -0.00000 1.91802 R4 2.88844 -0.00006 -0.00004 -0.00031 -0.00035 2.88809 R5 2.06590 0.00002 -0.00001 0.00009 0.00008 2.06598 R6 2.08243 0.00002 0.00000 0.00009 0.00009 2.08252 R7 2.70210 0.00006 -0.00001 0.00013 0.00012 2.70222 R8 2.06882 -0.00000 -0.00000 -0.00001 -0.00001 2.06881 R9 2.07377 -0.00002 0.00001 -0.00004 -0.00003 2.07374 R10 1.81899 -0.00000 0.00001 -0.00003 -0.00002 1.81897 R11 2.06223 0.00000 0.00000 0.00001 0.00001 2.06223 R12 2.06530 -0.00000 -0.00000 -0.00001 -0.00001 2.06528 R13 2.08292 -0.00000 0.00000 -0.00001 -0.00000 2.08291 A1 1.97653 0.00006 0.00000 0.00027 0.00027 1.97680 A2 1.90455 -0.00001 -0.00001 0.00002 0.00001 1.90456 A3 1.91257 -0.00003 0.00001 -0.00012 -0.00011 1.91246 A4 1.93630 0.00003 -0.00000 0.00039 0.00038 1.93668 A5 1.88777 -0.00083 0.00015 -0.00000 0.00015 1.88792 A6 1.96932 0.00085 -0.00016 0.00018 0.00002 1.96934 A7 1.93041 -0.00011 0.00008 -0.00055 -0.00047 1.92995 A8 1.87637 0.00005 -0.00005 0.00017 0.00012 1.87649 A9 1.86267 0.00002 -0.00002 -0.00023 -0.00025 1.86242 A10 1.88797 0.00007 -0.00003 0.00048 0.00045 1.88841 A11 1.93664 -0.00019 0.00005 -0.00001 0.00004 1.93668 A12 1.90305 0.00016 -0.00005 -0.00017 -0.00022 1.90284 A13 1.93678 -0.00089 0.00018 -0.00029 -0.00011 1.93666 A14 1.92089 0.00088 -0.00016 0.00015 -0.00001 1.92087 A15 1.87850 0.00000 0.00001 -0.00016 -0.00015 1.87834 A16 1.89955 0.00005 -0.00001 0.00027 0.00026 1.89982 A17 1.91248 0.00002 -0.00000 0.00010 0.00010 1.91258 A18 1.91033 -0.00001 0.00000 -0.00009 -0.00009 1.91024 A19 1.98707 -0.00000 0.00000 0.00001 0.00001 1.98709 A20 1.87946 -0.00000 -0.00000 -0.00003 -0.00003 1.87943 A21 1.89183 0.00000 -0.00000 0.00006 0.00006 1.89189 A22 1.87951 0.00000 -0.00000 -0.00006 -0.00006 1.87945 D1 3.09233 -0.00044 -0.00002 -0.00036 -0.00038 3.09195 D2 0.97223 0.00022 -0.00022 0.00008 -0.00013 0.97209 D3 -1.08413 0.00023 -0.00020 0.00027 0.00007 -1.08406 D4 -1.05552 -0.00045 -0.00002 -0.00031 -0.00033 -1.05585 D5 3.10756 0.00021 -0.00021 0.00013 -0.00009 3.10747 D6 1.05120 0.00023 -0.00020 0.00031 0.00011 1.05132 D7 3.07340 0.00001 -0.00003 0.00004 0.00000 3.07340 D8 -1.15246 0.00001 -0.00003 0.00001 -0.00002 -1.15248 D9 0.95175 -0.00000 -0.00003 -0.00013 -0.00016 0.95159 D10 0.94254 -0.00000 -0.00003 -0.00008 -0.00011 0.94243 D11 2.99986 -0.00000 -0.00003 -0.00011 -0.00014 2.99972 D12 -1.17911 -0.00001 -0.00003 -0.00025 -0.00027 -1.17938 D13 2.51327 0.00219 0.00000 0.00000 0.00000 2.51327 D14 -1.64159 0.00102 0.00023 -0.00005 0.00018 -1.64141 D15 0.42449 0.00101 0.00024 -0.00036 -0.00012 0.42437 D16 -1.67503 0.00110 0.00024 -0.00011 0.00013 -1.67490 D17 0.45329 -0.00008 0.00047 -0.00016 0.00031 0.45360 D18 2.51937 -0.00009 0.00048 -0.00047 0.00001 2.51938 D19 0.35242 0.00109 0.00023 -0.00058 -0.00035 0.35207 D20 2.48075 -0.00009 0.00046 -0.00064 -0.00018 2.48057 D21 -1.73637 -0.00010 0.00047 -0.00094 -0.00047 -1.73684 D22 2.99047 -0.00050 -0.00040 -0.00107 -0.00147 2.98901 D23 0.86223 0.00025 -0.00055 -0.00119 -0.00174 0.86050 D24 -1.21519 0.00024 -0.00057 -0.00090 -0.00147 -1.21665 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002331 0.001800 NO RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-1.211111D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.211783 -0.538066 0.047898 2 6 0 0.167782 0.266261 1.205175 3 6 0 1.555354 -0.125539 1.711998 4 8 0 2.214649 1.058284 2.168798 5 1 0 3.030101 0.807777 2.614669 6 6 0 -1.556426 -0.250749 -0.436999 7 1 0 -1.751545 -0.831701 -1.339955 8 1 0 -2.287522 -0.553358 0.316898 9 1 0 -1.730442 0.813754 -0.663858 10 1 0 0.458877 -0.384347 -0.698259 11 1 0 1.484411 -0.868261 2.513151 12 1 0 2.122284 -0.578178 0.888625 13 1 0 -0.582915 0.116170 1.985668 14 1 0 0.186975 1.346407 0.987536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459556 0.000000 3 C 2.462150 1.528311 0.000000 4 O 3.596404 2.396984 1.429955 0.000000 5 H 4.348496 3.236168 1.964885 0.962557 0.000000 6 C 1.457992 2.436581 3.783786 4.767048 5.609758 7 H 2.093616 3.371502 4.555071 5.622641 6.418028 8 H 2.093153 2.736664 4.110600 5.128008 5.950593 9 H 2.154145 2.719611 4.162141 4.862867 5.780271 10 H 1.014970 2.032508 2.660560 3.658406 4.359798 11 H 3.010578 2.175191 1.094767 2.088875 2.282228 12 H 2.481189 2.152524 1.097376 2.079755 2.392536 13 H 2.078634 1.093271 2.169220 2.957613 3.732003 14 H 2.143168 1.102021 2.136336 2.364288 3.319797 6 7 8 9 10 6 C 0.000000 7 H 1.091287 0.000000 8 H 1.092902 1.763494 0.000000 9 H 1.102231 1.779066 1.772348 0.000000 10 H 2.036554 2.344754 2.932886 2.495946 0.000000 11 H 4.281518 5.031817 4.376091 4.822638 3.405737 12 H 3.923952 4.476316 4.446783 4.380773 2.307097 13 H 2.636602 3.650196 2.477650 2.970426 2.922211 14 H 2.760372 3.730849 3.190924 2.585983 2.431326 11 12 13 14 11 H 0.000000 12 H 1.769213 0.000000 13 H 2.349719 3.000621 0.000000 14 H 2.985900 2.731160 1.761386 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.4762838 2.0773279 2.0068108 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6212592584 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.57D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000129 0.000035 -0.000141 Rot= 1.000000 0.000014 -0.000017 0.000022 Ang= 0.00 deg. 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) = -249.776462578 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000950316 -0.001602993 0.001423372 2 6 0.001012071 0.002066817 -0.001264370 3 6 0.000839767 -0.000123025 -0.002308147 4 8 -0.000896326 -0.000336809 0.002152724 5 1 -0.000003998 -0.000005014 -0.000002037 6 6 -0.000009378 0.000005168 0.000005626 7 1 0.000003884 0.000000975 0.000001485 8 1 -0.000005114 0.000000160 -0.000000180 9 1 0.000000476 -0.000000013 -0.000001062 10 1 0.000004541 0.000000793 0.000000988 11 1 0.000003539 0.000002205 -0.000000999 12 1 0.000004089 -0.000002658 0.000002546 13 1 -0.000007352 0.000000674 -0.000010551 14 1 0.000004118 -0.000006279 0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.002308147 RMS 0.000755816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002193557 RMS 0.000474224 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 17 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.17D-08 DEPred=-1.21D-07 R= 7.57D-01 Trust test= 7.57D-01 RLast= 3.06D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00249 0.00367 0.00429 0.01792 0.02712 Eigenvalues --- 0.04781 0.05318 0.05480 0.07232 0.07622 Eigenvalues --- 0.09175 0.10850 0.11656 0.12427 0.13504 Eigenvalues --- 0.15376 0.16244 0.16458 0.17274 0.21686 Eigenvalues --- 0.25363 0.26924 0.29930 0.31955 0.33329 Eigenvalues --- 0.33537 0.34199 0.34541 0.34922 0.35243 Eigenvalues --- 0.36214 0.38595 0.41456 0.45811 0.55246 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.43835636D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91031 0.09090 -0.00121 Iteration 1 RMS(Cart)= 0.00008625 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75816 -0.00001 -0.00001 0.00002 0.00001 2.75817 R2 2.75521 0.00001 0.00001 0.00002 0.00003 2.75523 R3 1.91802 0.00000 -0.00000 0.00000 0.00000 1.91802 R4 2.88809 0.00002 0.00003 0.00005 0.00008 2.88817 R5 2.06598 -0.00000 -0.00001 -0.00001 -0.00001 2.06597 R6 2.08252 -0.00001 -0.00001 -0.00002 -0.00002 2.08249 R7 2.70222 -0.00001 -0.00001 -0.00000 -0.00001 2.70221 R8 2.06881 -0.00000 0.00000 -0.00001 -0.00001 2.06880 R9 2.07374 0.00000 0.00000 -0.00000 -0.00000 2.07374 R10 1.81897 -0.00000 0.00000 -0.00000 -0.00000 1.81897 R11 2.06223 -0.00000 -0.00000 -0.00000 -0.00000 2.06223 R12 2.06528 0.00000 0.00000 0.00001 0.00001 2.06529 R13 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A1 1.97680 -0.00001 -0.00002 -0.00002 -0.00004 1.97675 A2 1.90456 0.00000 -0.00000 -0.00002 -0.00002 1.90454 A3 1.91246 0.00001 0.00001 0.00000 0.00001 1.91247 A4 1.93668 -0.00006 -0.00003 -0.00007 -0.00011 1.93658 A5 1.88792 -0.00083 -0.00000 -0.00003 -0.00003 1.88789 A6 1.96934 0.00087 -0.00001 0.00002 0.00001 1.96935 A7 1.92995 -0.00004 0.00005 0.00009 0.00014 1.93008 A8 1.87649 0.00006 -0.00001 -0.00003 -0.00005 1.87644 A9 1.86242 0.00001 0.00002 0.00002 0.00005 1.86247 A10 1.88841 -0.00003 -0.00004 -0.00005 -0.00010 1.88832 A11 1.93668 -0.00018 -0.00000 0.00004 0.00004 1.93671 A12 1.90284 0.00021 0.00002 0.00003 0.00004 1.90288 A13 1.93666 -0.00085 0.00002 -0.00003 -0.00001 1.93665 A14 1.92087 0.00089 -0.00001 0.00004 0.00003 1.92090 A15 1.87834 -0.00001 0.00001 -0.00001 -0.00000 1.87834 A16 1.89982 -0.00001 -0.00002 -0.00002 -0.00004 1.89978 A17 1.91258 -0.00001 -0.00001 -0.00002 -0.00003 1.91255 A18 1.91024 0.00001 0.00001 0.00003 0.00004 1.91028 A19 1.98709 -0.00000 -0.00000 -0.00000 -0.00000 1.98708 A20 1.87943 -0.00000 0.00000 -0.00000 0.00000 1.87943 A21 1.89189 0.00000 -0.00001 -0.00000 -0.00001 1.89188 A22 1.87945 -0.00000 0.00001 -0.00000 0.00000 1.87945 D1 3.09195 -0.00043 0.00003 0.00009 0.00012 3.09207 D2 0.97209 0.00021 -0.00000 0.00004 0.00003 0.97213 D3 -1.08406 0.00022 -0.00002 0.00001 -0.00001 -1.08407 D4 -1.05585 -0.00043 0.00003 0.00006 0.00009 -1.05576 D5 3.10747 0.00021 -0.00000 0.00001 0.00001 3.10748 D6 1.05132 0.00022 -0.00002 -0.00002 -0.00004 1.05128 D7 3.07340 -0.00000 -0.00000 -0.00001 -0.00001 3.07339 D8 -1.15248 -0.00000 0.00000 -0.00000 -0.00000 -1.15249 D9 0.95159 0.00000 0.00001 0.00001 0.00003 0.95162 D10 0.94243 0.00000 0.00001 0.00003 0.00004 0.94246 D11 2.99972 0.00000 0.00001 0.00003 0.00004 2.99977 D12 -1.17938 0.00000 0.00002 0.00005 0.00007 -1.17931 D13 2.51327 0.00219 -0.00000 0.00000 0.00000 2.51328 D14 -1.64141 0.00101 -0.00000 -0.00005 -0.00005 -1.64146 D15 0.42437 0.00102 0.00002 -0.00003 -0.00000 0.42437 D16 -1.67490 0.00108 0.00000 -0.00002 -0.00002 -1.67491 D17 0.45360 -0.00011 -0.00000 -0.00007 -0.00007 0.45354 D18 2.51938 -0.00009 0.00003 -0.00004 -0.00002 2.51936 D19 0.35207 0.00110 0.00005 0.00004 0.00009 0.35216 D20 2.48057 -0.00009 0.00004 -0.00001 0.00003 2.48060 D21 -1.73684 -0.00007 0.00007 0.00001 0.00008 -1.73675 D22 2.98901 -0.00051 0.00011 -0.00007 0.00004 2.98905 D23 0.86050 0.00027 0.00012 -0.00006 0.00006 0.86056 D24 -1.21665 0.00024 0.00010 -0.00005 0.00005 -1.21660 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000242 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.100732D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4596 -DE/DX = 0.0 ! ! R2 R(1,6) 1.458 -DE/DX = 0.0 ! ! R3 R(1,10) 1.015 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5283 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,14) 1.102 -DE/DX = 0.0 ! ! R7 R(3,4) 1.43 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0948 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0974 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9626 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.2622 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.1233 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.576 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.9636 -DE/DX = -0.0001 ! ! A5 A(1,2,13) 108.1697 -DE/DX = -0.0008 ! ! A6 A(1,2,14) 112.8349 -DE/DX = 0.0009 ! ! A7 A(3,2,13) 110.5777 -DE/DX = 0.0 ! ! A8 A(3,2,14) 107.5148 -DE/DX = 0.0001 ! ! A9 A(13,2,14) 106.7089 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.1981 -DE/DX = 0.0 ! ! A11 A(2,3,11) 110.9634 -DE/DX = -0.0002 ! ! A12 A(2,3,12) 109.0244 -DE/DX = 0.0002 ! ! A13 A(4,3,11) 110.9625 -DE/DX = -0.0008 ! ! A14 A(4,3,12) 110.0579 -DE/DX = 0.0009 ! ! A15 A(11,3,12) 107.6212 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.8515 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.583 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.4487 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.8517 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.6835 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3974 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.6844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.1558 -DE/DX = -0.0004 ! ! D2 D(6,1,2,13) 55.6968 -DE/DX = 0.0002 ! ! D3 D(6,1,2,14) -62.1123 -DE/DX = 0.0002 ! ! D4 D(10,1,2,3) -60.496 -DE/DX = -0.0004 ! ! D5 D(10,1,2,13) 178.0451 -DE/DX = 0.0002 ! ! D6 D(10,1,2,14) 60.236 -DE/DX = 0.0002 ! ! D7 D(2,1,6,7) 176.093 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -66.0325 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.5222 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 53.997 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 171.8716 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -67.5738 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 144.0 -DE/DX = 0.0022 ! ! D14 D(1,2,3,11) -94.0459 -DE/DX = 0.001 ! ! D15 D(1,2,3,12) 24.3145 -DE/DX = 0.001 ! ! D16 D(13,2,3,4) -95.9645 -DE/DX = 0.0011 ! ! D17 D(13,2,3,11) 25.9896 -DE/DX = -0.0001 ! ! D18 D(13,2,3,12) 144.3499 -DE/DX = -0.0001 ! ! D19 D(14,2,3,4) 20.1721 -DE/DX = 0.0011 ! ! D20 D(14,2,3,11) 142.1262 -DE/DX = -0.0001 ! ! D21 D(14,2,3,12) -99.5135 -DE/DX = -0.0001 ! ! D22 D(2,3,4,5) 171.2575 -DE/DX = -0.0005 ! ! D23 D(11,3,4,5) 49.3028 -DE/DX = 0.0003 ! ! D24 D(12,3,4,5) -69.7091 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02218867 RMS(Int)= 0.01632799 Iteration 2 RMS(Cart)= 0.00039219 RMS(Int)= 0.01632588 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.01632588 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01632588 Iteration 1 RMS(Cart)= 0.01414894 RMS(Int)= 0.01040726 Iteration 2 RMS(Cart)= 0.00902520 RMS(Int)= 0.01154746 Iteration 3 RMS(Cart)= 0.00575638 RMS(Int)= 0.01324503 Iteration 4 RMS(Cart)= 0.00367150 RMS(Int)= 0.01459072 Iteration 5 RMS(Cart)= 0.00234179 RMS(Int)= 0.01552728 Iteration 6 RMS(Cart)= 0.00149370 RMS(Int)= 0.01615064 Iteration 7 RMS(Cart)= 0.00095276 RMS(Int)= 0.01655755 Iteration 8 RMS(Cart)= 0.00060774 RMS(Int)= 0.01682060 Iteration 9 RMS(Cart)= 0.00038766 RMS(Int)= 0.01698973 Iteration 10 RMS(Cart)= 0.00024728 RMS(Int)= 0.01709815 Iteration 11 RMS(Cart)= 0.00015773 RMS(Int)= 0.01716753 Iteration 12 RMS(Cart)= 0.00010062 RMS(Int)= 0.01721186 Iteration 13 RMS(Cart)= 0.00006418 RMS(Int)= 0.01724018 Iteration 14 RMS(Cart)= 0.00004094 RMS(Int)= 0.01725825 Iteration 15 RMS(Cart)= 0.00002611 RMS(Int)= 0.01726979 Iteration 16 RMS(Cart)= 0.00001666 RMS(Int)= 0.01727715 Iteration 17 RMS(Cart)= 0.00001063 RMS(Int)= 0.01728184 Iteration 18 RMS(Cart)= 0.00000678 RMS(Int)= 0.01728484 Iteration 19 RMS(Cart)= 0.00000432 RMS(Int)= 0.01728675 Iteration 20 RMS(Cart)= 0.00000276 RMS(Int)= 0.01728797 Iteration 21 RMS(Cart)= 0.00000176 RMS(Int)= 0.01728875 Iteration 22 RMS(Cart)= 0.00000112 RMS(Int)= 0.01728924 Iteration 23 RMS(Cart)= 0.00000072 RMS(Int)= 0.01728956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.214545 -0.539579 0.042203 2 6 0 0.198215 0.305908 1.158227 3 6 0 1.579035 -0.105852 1.667826 4 8 0 2.196522 1.041762 2.258015 5 1 0 2.986841 0.761342 2.730751 6 6 0 -1.570199 -0.263984 -0.418349 7 1 0 -1.791069 -0.877564 -1.293486 8 1 0 -2.282748 -0.534371 0.365112 9 1 0 -1.745677 0.792148 -0.680693 10 1 0 0.437163 -0.417345 -0.726349 11 1 0 1.481716 -0.864402 2.451250 12 1 0 2.161526 -0.546652 0.848884 13 1 0 -0.557317 0.135860 1.929930 14 1 0 0.220337 1.391186 0.968024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459701 0.000000 3 C 2.459207 1.528366 0.000000 4 O 3.636441 2.396716 1.430605 0.000000 5 H 4.378305 3.233680 1.965643 0.962662 0.000000 6 C 1.458032 2.436730 3.780847 4.801675 5.633359 7 H 2.093735 3.371758 4.552198 5.674315 6.458244 8 H 2.093266 2.736837 4.098056 5.111863 5.919771 9 H 2.154168 2.719700 4.168411 4.923336 5.834005 10 H 1.015055 2.032687 2.670763 3.759091 4.454402 11 H 2.964172 2.165389 1.094816 2.044933 2.233062 12 H 2.509282 2.162671 1.097392 2.123660 2.435860 13 H 2.034017 1.093284 2.165899 2.917521 3.686949 14 H 2.184976 1.102041 2.139370 2.385683 3.340278 6 7 8 9 10 6 C 0.000000 7 H 1.091388 0.000000 8 H 1.092999 1.763654 0.000000 9 H 1.102285 1.779189 1.772514 0.000000 10 H 2.036635 2.344880 2.933070 2.495945 0.000000 11 H 4.231936 4.973363 4.316490 4.792628 3.374624 12 H 3.951146 4.508022 4.470544 4.404341 2.339126 13 H 2.588478 3.597163 2.423836 2.942493 2.889783 14 H 2.804930 3.782513 3.215075 2.634828 2.487708 11 12 13 14 11 H 0.000000 12 H 1.769374 0.000000 13 H 2.330226 3.004429 0.000000 14 H 2.979717 2.745474 1.762342 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2162497 2.0637338 1.9800855 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.4562519034 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.64D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.006998 0.023105 0.006503 Rot= 0.999966 -0.007114 0.000849 -0.004146 Ang= -0.95 deg. 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) = -249.775782138 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003465419 0.003951089 -0.002580403 2 6 -0.002586435 -0.005754416 0.004397148 3 6 -0.004706864 -0.002434080 0.010543568 4 8 0.002063575 0.001449837 -0.005433288 5 1 -0.000285609 0.000013646 -0.000358230 6 6 -0.000369075 0.000351857 -0.000438643 7 1 0.000037973 -0.000005175 0.000087197 8 1 0.000060236 -0.000006649 0.000079118 9 1 -0.000045584 -0.000363165 0.000003932 10 1 -0.000305442 -0.000418656 -0.001150417 11 1 -0.001440181 -0.004352594 -0.003802534 12 1 0.002882742 0.004748620 -0.000166015 13 1 0.002043529 0.003918663 0.003887633 14 1 -0.000814284 -0.001098975 -0.005069068 ------------------------------------------------------------------- Cartesian Forces: Max 0.010543568 RMS 0.003084248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005356618 RMS 0.001822585 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 18 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00249 0.00367 0.00429 0.01787 0.02712 Eigenvalues --- 0.04814 0.05166 0.05634 0.07232 0.07623 Eigenvalues --- 0.09145 0.10914 0.11639 0.12385 0.13596 Eigenvalues --- 0.15374 0.16242 0.16458 0.17273 0.21540 Eigenvalues --- 0.25362 0.26968 0.29936 0.31947 0.33326 Eigenvalues --- 0.33528 0.34205 0.34542 0.34921 0.35240 Eigenvalues --- 0.36204 0.38545 0.41498 0.45809 0.55247 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.92957927D-03 EMin= 2.48913962D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03522228 RMS(Int)= 0.00133320 Iteration 2 RMS(Cart)= 0.00123796 RMS(Int)= 0.00033430 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00033430 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75844 0.00022 0.00000 -0.00166 -0.00166 2.75678 R2 2.75528 0.00037 0.00000 0.00033 0.00033 2.75561 R3 1.91818 0.00062 0.00000 -0.00026 -0.00026 1.91792 R4 2.88819 -0.00093 0.00000 -0.00536 -0.00536 2.88284 R5 2.06601 0.00072 0.00000 0.00043 0.00043 2.06643 R6 2.08256 -0.00022 0.00000 0.00066 0.00066 2.08322 R7 2.70345 -0.00045 0.00000 -0.00279 -0.00279 2.70066 R8 2.06890 0.00042 0.00000 -0.00015 -0.00015 2.06876 R9 2.07377 -0.00025 0.00000 0.00098 0.00098 2.07475 R10 1.81917 -0.00041 0.00000 -0.00072 -0.00072 1.81845 R11 2.06242 -0.00007 0.00000 -0.00022 -0.00022 2.06220 R12 2.06547 0.00002 0.00000 -0.00029 -0.00029 2.06518 R13 2.08302 -0.00034 0.00000 -0.00030 -0.00030 2.08271 A1 1.97679 0.00004 0.00000 0.00159 0.00158 1.97838 A2 1.90454 0.00087 0.00000 0.00221 0.00221 1.90675 A3 1.91244 -0.00063 0.00000 -0.00021 -0.00022 1.91222 A4 1.93301 -0.00041 0.00000 -0.00017 -0.00079 1.93223 A5 1.82778 0.00484 0.00000 0.05721 0.05738 1.88516 A6 2.03100 -0.00445 0.00000 -0.05290 -0.05282 1.97817 A7 1.92527 -0.00254 0.00000 -0.00311 -0.00369 1.92158 A8 1.88045 0.00271 0.00000 0.00266 0.00195 1.88239 A9 1.86384 -0.00029 0.00000 -0.00150 -0.00082 1.86302 A10 1.88746 -0.00093 0.00000 0.00047 -0.00033 1.88713 A11 1.92298 -0.00112 0.00000 0.00798 0.00736 1.93034 A12 1.91659 0.00141 0.00000 -0.00963 -0.01032 1.90627 A13 1.87440 0.00504 0.00000 0.05962 0.05944 1.93384 A14 1.98339 -0.00419 0.00000 -0.05612 -0.05637 1.92702 A15 1.87851 -0.00013 0.00000 0.00029 0.00087 1.87938 A16 1.89998 -0.00024 0.00000 0.00092 0.00092 1.90090 A17 1.91260 -0.00008 0.00000 -0.00005 -0.00005 1.91255 A18 1.91025 -0.00017 0.00000 0.00014 0.00014 1.91038 A19 1.98701 0.00023 0.00000 -0.00013 -0.00013 1.98688 A20 1.87943 0.00006 0.00000 -0.00012 -0.00012 1.87932 A21 1.89189 -0.00004 0.00000 0.00005 0.00005 1.89194 A22 1.87952 -0.00000 0.00000 0.00010 0.00010 1.87962 D1 3.06121 -0.00013 0.00000 0.01381 0.01376 3.07497 D2 0.98592 0.00028 0.00000 -0.01549 -0.01603 0.96989 D3 -1.06696 -0.00026 0.00000 -0.02409 -0.02350 -1.09046 D4 -1.08664 -0.00027 0.00000 0.01623 0.01618 -1.07047 D5 3.12125 0.00014 0.00000 -0.01307 -0.01360 3.10765 D6 1.06837 -0.00040 0.00000 -0.02167 -0.02108 1.04729 D7 3.07339 0.00043 0.00000 0.00107 0.00107 3.07446 D8 -1.15248 0.00035 0.00000 0.00098 0.00098 -1.15150 D9 0.95163 0.00038 0.00000 0.00113 0.00113 0.95276 D10 0.94246 -0.00027 0.00000 -0.00271 -0.00271 0.93975 D11 2.99977 -0.00034 0.00000 -0.00280 -0.00280 2.99697 D12 -1.17930 -0.00031 0.00000 -0.00266 -0.00266 -1.18195 D13 2.67035 -0.00536 0.00000 0.00000 0.00000 2.67036 D14 -1.56899 -0.00046 0.00000 0.07637 0.07641 -1.49258 D15 0.49722 -0.00044 0.00000 0.07568 0.07559 0.57281 D16 -1.59747 -0.00119 0.00000 0.06793 0.06792 -1.52956 D17 0.44637 0.00371 0.00000 0.14430 0.14432 0.59069 D18 2.51258 0.00372 0.00000 0.14362 0.14350 2.65608 D19 0.43094 -0.00136 0.00000 0.06598 0.06605 0.49699 D20 2.47478 0.00354 0.00000 0.14235 0.14246 2.61725 D21 -1.74219 0.00355 0.00000 0.14166 0.14164 -1.60055 D22 2.95274 0.00094 0.00000 0.02086 0.02082 2.97355 D23 0.87780 0.00001 0.00000 -0.02145 -0.02233 0.85547 D24 -1.19776 -0.00071 0.00000 -0.02829 -0.02737 -1.22513 Item Value Threshold Converged? Maximum Force 0.003479 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.134624 0.001800 NO RMS Displacement 0.035260 0.001200 NO Predicted change in Energy=-1.638916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.219413 -0.547333 0.056333 2 6 0 0.189960 0.297435 1.173000 3 6 0 1.569310 -0.110815 1.680911 4 8 0 2.182815 1.036486 2.272282 5 1 0 2.983913 0.761287 2.728895 6 6 0 -1.569008 -0.264513 -0.417985 7 1 0 -1.785821 -0.880164 -1.292533 8 1 0 -2.290621 -0.526869 0.359678 9 1 0 -1.734736 0.791544 -0.686233 10 1 0 0.439651 -0.435120 -0.707280 11 1 0 1.486633 -0.925425 2.407567 12 1 0 2.171419 -0.475412 0.838333 13 1 0 -0.551322 0.187836 1.969400 14 1 0 0.227021 1.369518 0.918975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458824 0.000000 3 C 2.455470 1.525532 0.000000 4 O 3.631751 2.392925 1.429129 0.000000 5 H 4.372227 3.231430 1.964671 0.962282 0.000000 6 C 1.458209 2.437414 3.778628 4.796490 5.628873 7 H 2.093764 3.371840 4.548645 5.668468 6.451093 8 H 2.093404 2.737563 4.100953 5.110163 5.923955 9 H 2.154112 2.721277 4.163453 4.915284 5.824917 10 H 1.014919 2.033331 2.661721 3.752604 4.439815 11 H 2.929480 2.168156 1.094739 2.086160 2.278178 12 H 2.516500 2.153015 1.097909 2.083789 2.400790 13 H 2.076166 1.093510 2.160902 2.878793 3.661088 14 H 2.148901 1.102390 2.138615 2.401558 3.353537 6 7 8 9 10 6 C 0.000000 7 H 1.091270 0.000000 8 H 1.092847 1.763361 0.000000 9 H 1.102125 1.778994 1.772329 0.000000 10 H 2.036543 2.343781 2.932780 2.496619 0.000000 11 H 4.213964 4.939812 4.315130 4.785060 3.322476 12 H 3.951406 4.512666 4.487934 4.380356 2.321543 13 H 2.634371 3.647577 2.475311 2.969397 2.921424 14 H 2.771865 3.742107 3.201189 2.599853 2.438572 11 12 13 14 11 H 0.000000 12 H 1.770293 0.000000 13 H 2.363176 3.022007 0.000000 14 H 3.011526 2.681595 1.762266 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.1852644 2.0685287 1.9845369 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.5774196104 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.52D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.005387 -0.006102 0.012722 Rot= 0.999999 -0.000253 0.001127 -0.000063 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.777410283 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000511458 -0.000930001 0.000984971 2 6 0.000585384 0.001033970 -0.000388056 3 6 0.000431231 -0.000116340 -0.000886928 4 8 -0.000873152 -0.000246764 0.001118764 5 1 0.000035837 -0.000087018 0.000027225 6 6 0.000024231 -0.000001580 0.000075829 7 1 0.000016731 -0.000002068 -0.000009570 8 1 0.000007289 0.000000313 0.000008280 9 1 -0.000007524 0.000000027 -0.000014012 10 1 -0.000036583 0.000010986 -0.000022531 11 1 -0.000085479 -0.000452085 -0.000431419 12 1 0.000295500 0.000511454 -0.000070066 13 1 0.000086536 0.000546704 0.000142525 14 1 0.000031458 -0.000267597 -0.000535010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118764 RMS 0.000441207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001351872 RMS 0.000328693 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 18 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.63D-03 DEPred=-1.64D-03 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 1.9224D+00 1.0346D+00 Trust test= 9.93D-01 RLast= 3.45D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00367 0.00429 0.01829 0.02703 Eigenvalues --- 0.04792 0.05298 0.05520 0.07232 0.07622 Eigenvalues --- 0.09155 0.10793 0.11658 0.12372 0.13502 Eigenvalues --- 0.15375 0.16243 0.16457 0.17271 0.21667 Eigenvalues --- 0.25330 0.26929 0.29930 0.31955 0.33328 Eigenvalues --- 0.33526 0.34198 0.34541 0.34921 0.35244 Eigenvalues --- 0.36212 0.38572 0.41461 0.45810 0.55248 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.58444320D-06 EMin= 2.49167090D-03 Quartic linear search produced a step of 0.12316. Iteration 1 RMS(Cart)= 0.00525877 RMS(Int)= 0.00005425 Iteration 2 RMS(Cart)= 0.00002493 RMS(Int)= 0.00004739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004739 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75678 -0.00011 -0.00020 0.00013 -0.00007 2.75670 R2 2.75561 -0.00006 0.00004 -0.00040 -0.00036 2.75526 R3 1.91792 -0.00001 -0.00003 -0.00017 -0.00020 1.91772 R4 2.88284 -0.00015 -0.00066 -0.00024 -0.00090 2.88194 R5 2.06643 -0.00001 0.00005 -0.00041 -0.00036 2.06607 R6 2.08322 -0.00014 0.00008 -0.00028 -0.00020 2.08302 R7 2.70066 -0.00015 -0.00034 0.00007 -0.00028 2.70039 R8 2.06876 0.00006 -0.00002 -0.00000 -0.00002 2.06874 R9 2.07475 0.00005 0.00012 0.00026 0.00038 2.07513 R10 1.81845 0.00007 -0.00009 0.00026 0.00017 1.81863 R11 2.06220 0.00001 -0.00003 0.00007 0.00004 2.06225 R12 2.06518 0.00000 -0.00004 0.00001 -0.00003 2.06515 R13 2.08271 0.00000 -0.00004 0.00020 0.00017 2.08288 A1 1.97838 -0.00006 0.00020 -0.00035 -0.00016 1.97822 A2 1.90675 0.00004 0.00027 -0.00094 -0.00066 1.90608 A3 1.91222 0.00001 -0.00003 0.00022 0.00019 1.91241 A4 1.93223 -0.00020 -0.00010 -0.00038 -0.00058 1.93165 A5 1.88516 -0.00033 0.00707 -0.00054 0.00654 1.89171 A6 1.97817 0.00037 -0.00651 -0.00041 -0.00692 1.97126 A7 1.92158 -0.00001 -0.00045 0.00400 0.00347 1.92505 A8 1.88239 0.00022 0.00024 -0.00215 -0.00202 1.88037 A9 1.86302 -0.00004 -0.00010 -0.00030 -0.00031 1.86271 A10 1.88713 -0.00038 -0.00004 -0.00125 -0.00140 1.88572 A11 1.93034 -0.00016 0.00091 0.00130 0.00212 1.93245 A12 1.90627 0.00032 -0.00127 -0.00049 -0.00186 1.90442 A13 1.93384 -0.00016 0.00732 0.00005 0.00734 1.94119 A14 1.92702 0.00044 -0.00694 0.00042 -0.00657 1.92045 A15 1.87938 -0.00003 0.00011 0.00000 0.00019 1.87957 A16 1.90090 -0.00012 0.00011 -0.00046 -0.00035 1.90055 A17 1.91255 -0.00003 -0.00001 0.00001 -0.00000 1.91255 A18 1.91038 -0.00001 0.00002 0.00006 0.00007 1.91046 A19 1.98688 0.00002 -0.00002 0.00008 0.00007 1.98695 A20 1.87932 0.00002 -0.00001 0.00006 0.00005 1.87936 A21 1.89194 -0.00000 0.00001 -0.00020 -0.00020 1.89174 A22 1.87962 0.00000 0.00001 -0.00001 0.00001 1.87963 D1 3.07497 -0.00027 0.00169 -0.00150 0.00018 3.07515 D2 0.96989 0.00007 -0.00197 -0.00584 -0.00789 0.96200 D3 -1.09046 0.00012 -0.00289 -0.00487 -0.00768 -1.09814 D4 -1.07047 -0.00027 0.00199 -0.00215 -0.00017 -1.07063 D5 3.10765 0.00007 -0.00168 -0.00649 -0.00825 3.09940 D6 1.04729 0.00012 -0.00260 -0.00552 -0.00803 1.03926 D7 3.07446 0.00001 0.00013 -0.00105 -0.00092 3.07354 D8 -1.15150 0.00000 0.00012 -0.00094 -0.00082 -1.15232 D9 0.95276 0.00001 0.00014 -0.00085 -0.00071 0.95205 D10 0.93975 -0.00001 -0.00033 0.00024 -0.00009 0.93965 D11 2.99697 -0.00001 -0.00035 0.00035 0.00001 2.99698 D12 -1.18195 0.00000 -0.00033 0.00044 0.00012 -1.18184 D13 2.67036 0.00135 0.00000 0.00000 0.00000 2.67036 D14 -1.49258 0.00081 0.00941 0.00005 0.00947 -1.48311 D15 0.57281 0.00086 0.00931 0.00053 0.00982 0.58263 D16 -1.52956 0.00081 0.00836 0.00165 0.01002 -1.51954 D17 0.59069 0.00027 0.01778 0.00170 0.01948 0.61018 D18 2.65608 0.00032 0.01767 0.00218 0.01983 2.67591 D19 0.49699 0.00088 0.00814 0.00223 0.01037 0.50736 D20 2.61725 0.00033 0.01755 0.00228 0.01984 2.63708 D21 -1.60055 0.00039 0.01744 0.00275 0.02019 -1.58037 D22 2.97355 -0.00033 0.00256 -0.00789 -0.00534 2.96822 D23 0.85547 0.00022 -0.00275 -0.00872 -0.01159 0.84388 D24 -1.22513 0.00008 -0.00337 -0.00901 -0.01226 -1.23739 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.019299 0.001800 NO RMS Displacement 0.005259 0.001200 NO Predicted change in Energy=-2.282586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.219613 -0.548259 0.057733 2 6 0 0.189612 0.296590 1.174344 3 6 0 1.568514 -0.112106 1.681683 4 8 0 2.180889 1.035857 2.272589 5 1 0 2.979636 0.760491 2.733394 6 6 0 -1.568913 -0.265204 -0.416703 7 1 0 -1.785428 -0.880212 -1.291808 8 1 0 -2.290780 -0.528084 0.360524 9 1 0 -1.734658 0.791075 -0.684427 10 1 0 0.439732 -0.435556 -0.705423 11 1 0 1.488778 -0.933248 2.401264 12 1 0 2.172224 -0.467040 0.835865 13 1 0 -0.552292 0.198048 1.971346 14 1 0 0.232100 1.366102 0.910962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458785 0.000000 3 C 2.454556 1.525057 0.000000 4 O 3.630072 2.391201 1.428983 0.000000 5 H 4.371177 3.229563 1.964380 0.962375 0.000000 6 C 1.458019 2.437099 3.777580 4.794378 5.627118 7 H 2.093616 3.371579 4.547589 5.666385 6.449806 8 H 2.093279 2.737650 4.100323 5.108593 5.921843 9 H 2.154060 2.720727 4.162350 4.912776 5.822972 10 H 1.014812 2.032762 2.660272 3.750366 4.439269 11 H 2.925569 2.169255 1.094728 2.091160 2.280728 12 H 2.516540 2.151383 1.098113 2.079171 2.399867 13 H 2.080761 1.093318 2.162850 2.874535 3.656717 14 H 2.144021 1.102285 2.136612 2.400180 3.352160 6 7 8 9 10 6 C 0.000000 7 H 1.091293 0.000000 8 H 1.092831 1.763398 0.000000 9 H 1.102212 1.778957 1.772392 0.000000 10 H 2.036426 2.343694 2.932660 2.496605 0.000000 11 H 4.211495 4.935789 4.314375 4.783860 3.316579 12 H 3.950414 4.512285 4.488661 4.376970 2.319071 13 H 2.636456 3.651225 2.478781 2.966952 2.924151 14 H 2.769026 3.737452 3.202475 2.596933 2.429359 11 12 13 14 11 H 0.000000 12 H 1.770571 0.000000 13 H 2.372894 3.025665 0.000000 14 H 3.014506 2.670230 1.761828 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.1766432 2.0702624 1.9860488 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6170559009 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.53D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000781 -0.001153 0.001193 Rot= 1.000000 0.000006 0.000029 -0.000030 Ang= 0.00 deg. 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) = -249.777432856 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000994997 -0.001524905 0.001469579 2 6 0.001105106 0.001837577 -0.001410398 3 6 0.000834153 0.000261207 -0.002158385 4 8 -0.000899138 -0.000565385 0.002098525 5 1 -0.000002029 0.000009734 0.000001084 6 6 -0.000029879 0.000005113 -0.000006244 7 1 0.000001289 0.000002851 0.000000200 8 1 -0.000000031 -0.000000633 -0.000003064 9 1 0.000002300 -0.000003864 -0.000000617 10 1 0.000001214 0.000002007 -0.000004694 11 1 0.000011204 -0.000009904 -0.000000392 12 1 -0.000026837 -0.000009618 -0.000003287 13 1 0.000000486 0.000000120 0.000011150 14 1 -0.000002840 -0.000004301 0.000006542 ------------------------------------------------------------------- Cartesian Forces: Max 0.002158385 RMS 0.000740321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002182918 RMS 0.000472277 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 18 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.26D-05 DEPred=-2.28D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 5.25D-02 DXNew= 1.9224D+00 1.5741D-01 Trust test= 9.89D-01 RLast= 5.25D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00249 0.00367 0.00428 0.01840 0.02705 Eigenvalues --- 0.04788 0.05319 0.05496 0.07231 0.07621 Eigenvalues --- 0.09159 0.10777 0.11658 0.12394 0.13507 Eigenvalues --- 0.15375 0.16243 0.16457 0.17271 0.21693 Eigenvalues --- 0.25385 0.26923 0.29926 0.31955 0.33328 Eigenvalues --- 0.33532 0.34196 0.34540 0.34921 0.35243 Eigenvalues --- 0.36215 0.38608 0.41562 0.45810 0.55249 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.69594706D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00428 -0.00428 Iteration 1 RMS(Cart)= 0.00021089 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75670 0.00005 -0.00000 0.00011 0.00011 2.75682 R2 2.75526 0.00003 -0.00000 0.00006 0.00006 2.75531 R3 1.91772 0.00000 -0.00000 0.00001 0.00001 1.91773 R4 2.88194 -0.00001 -0.00000 -0.00006 -0.00006 2.88188 R5 2.06607 0.00001 -0.00000 0.00003 0.00002 2.06610 R6 2.08302 -0.00001 -0.00000 -0.00001 -0.00001 2.08300 R7 2.70039 0.00004 -0.00000 0.00007 0.00007 2.70045 R8 2.06874 0.00001 -0.00000 0.00001 0.00001 2.06875 R9 2.07513 -0.00001 0.00000 -0.00002 -0.00002 2.07511 R10 1.81863 -0.00000 0.00000 -0.00001 -0.00001 1.81861 R11 2.06225 -0.00000 0.00000 -0.00001 -0.00001 2.06224 R12 2.06515 -0.00000 -0.00000 -0.00000 -0.00001 2.06515 R13 2.08288 -0.00000 0.00000 -0.00001 -0.00001 2.08287 A1 1.97822 0.00001 -0.00000 0.00001 0.00001 1.97823 A2 1.90608 -0.00000 -0.00000 -0.00002 -0.00002 1.90606 A3 1.91241 -0.00000 0.00000 -0.00003 -0.00003 1.91238 A4 1.93165 -0.00001 -0.00000 0.00009 0.00008 1.93174 A5 1.89171 -0.00084 0.00003 -0.00005 -0.00002 1.89169 A6 1.97126 0.00085 -0.00003 0.00005 0.00002 1.97128 A7 1.92505 -0.00008 0.00001 -0.00010 -0.00009 1.92496 A8 1.88037 0.00006 -0.00001 0.00005 0.00005 1.88042 A9 1.86271 0.00001 -0.00000 -0.00006 -0.00006 1.86266 A10 1.88572 0.00003 -0.00001 0.00016 0.00015 1.88587 A11 1.93245 -0.00018 0.00001 0.00009 0.00009 1.93255 A12 1.90442 0.00016 -0.00001 -0.00021 -0.00021 1.90420 A13 1.94119 -0.00087 0.00003 -0.00006 -0.00003 1.94116 A14 1.92045 0.00089 -0.00003 0.00013 0.00010 1.92055 A15 1.87957 -0.00000 0.00000 -0.00011 -0.00011 1.87946 A16 1.90055 0.00002 -0.00000 0.00005 0.00005 1.90060 A17 1.91255 -0.00000 -0.00000 -0.00003 -0.00003 1.91252 A18 1.91046 0.00000 0.00000 0.00002 0.00002 1.91048 A19 1.98695 -0.00000 0.00000 0.00001 0.00001 1.98696 A20 1.87936 -0.00000 0.00000 0.00000 0.00000 1.87936 A21 1.89174 -0.00000 -0.00000 -0.00002 -0.00002 1.89172 A22 1.87963 0.00000 0.00000 0.00001 0.00001 1.87964 D1 3.07515 -0.00043 0.00000 -0.00033 -0.00033 3.07482 D2 0.96200 0.00021 -0.00003 -0.00023 -0.00026 0.96174 D3 -1.09814 0.00023 -0.00003 -0.00016 -0.00019 -1.09833 D4 -1.07063 -0.00043 -0.00000 -0.00037 -0.00037 -1.07101 D5 3.09940 0.00020 -0.00004 -0.00027 -0.00031 3.09909 D6 1.03926 0.00022 -0.00003 -0.00020 -0.00024 1.03902 D7 3.07354 -0.00000 -0.00000 -0.00012 -0.00013 3.07341 D8 -1.15232 -0.00000 -0.00000 -0.00013 -0.00013 -1.15245 D9 0.95205 0.00000 -0.00000 -0.00009 -0.00009 0.95196 D10 0.93965 -0.00000 -0.00000 -0.00009 -0.00009 0.93957 D11 2.99698 -0.00000 0.00000 -0.00009 -0.00009 2.99689 D12 -1.18184 0.00000 0.00000 -0.00005 -0.00005 -1.18189 D13 2.67036 0.00218 0.00000 0.00000 -0.00000 2.67036 D14 -1.48311 0.00101 0.00004 0.00008 0.00012 -1.48298 D15 0.58263 0.00101 0.00004 -0.00013 -0.00009 0.58254 D16 -1.51954 0.00108 0.00004 -0.00006 -0.00002 -1.51957 D17 0.61018 -0.00009 0.00008 0.00002 0.00010 0.61028 D18 2.67591 -0.00010 0.00008 -0.00020 -0.00011 2.67580 D19 0.50736 0.00109 0.00004 -0.00016 -0.00011 0.50725 D20 2.63708 -0.00008 0.00008 -0.00007 0.00001 2.63709 D21 -1.58037 -0.00009 0.00009 -0.00029 -0.00020 -1.58057 D22 2.96822 -0.00049 -0.00002 -0.00019 -0.00021 2.96800 D23 0.84388 0.00026 -0.00005 -0.00036 -0.00041 0.84347 D24 -1.23739 0.00023 -0.00005 -0.00027 -0.00032 -1.23771 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000595 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.867311D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4588 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.458 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0148 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5251 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1023 -DE/DX = 0.0 ! ! R7 R(3,4) 1.429 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0947 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0981 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9624 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0928 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3437 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.2106 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.5731 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.6755 -DE/DX = 0.0 ! ! A5 A(1,2,13) 108.3867 -DE/DX = -0.0008 ! ! A6 A(1,2,14) 112.9448 -DE/DX = 0.0009 ! ! A7 A(3,2,13) 110.297 -DE/DX = -0.0001 ! ! A8 A(3,2,14) 107.7375 -DE/DX = 0.0001 ! ! A9 A(13,2,14) 106.7257 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.044 -DE/DX = 0.0 ! ! A11 A(2,3,11) 110.7215 -DE/DX = -0.0002 ! ! A12 A(2,3,12) 109.115 -DE/DX = 0.0002 ! ! A13 A(4,3,11) 111.2219 -DE/DX = -0.0009 ! ! A14 A(4,3,12) 110.0335 -DE/DX = 0.0009 ! ! A15 A(11,3,12) 107.6916 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.8937 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5808 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.4612 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.8439 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.6796 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3886 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.6947 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 176.1931 -DE/DX = -0.0004 ! ! D2 D(6,1,2,13) 55.1186 -DE/DX = 0.0002 ! ! D3 D(6,1,2,14) -62.9187 -DE/DX = 0.0002 ! ! D4 D(10,1,2,3) -61.3428 -DE/DX = -0.0004 ! ! D5 D(10,1,2,13) 177.5827 -DE/DX = 0.0002 ! ! D6 D(10,1,2,14) 59.5454 -DE/DX = 0.0002 ! ! D7 D(2,1,6,7) 176.1009 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -66.0231 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.5485 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 53.8382 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 171.7141 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -67.7143 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 153.0002 -DE/DX = 0.0022 ! ! D14 D(1,2,3,11) -84.9758 -DE/DX = 0.001 ! ! D15 D(1,2,3,12) 33.3822 -DE/DX = 0.001 ! ! D16 D(13,2,3,4) -87.0634 -DE/DX = 0.0011 ! ! D17 D(13,2,3,11) 34.9605 -DE/DX = -0.0001 ! ! D18 D(13,2,3,12) 153.3185 -DE/DX = -0.0001 ! ! D19 D(14,2,3,4) 29.0697 -DE/DX = 0.0011 ! ! D20 D(14,2,3,11) 151.0937 -DE/DX = -0.0001 ! ! D21 D(14,2,3,12) -90.5483 -DE/DX = -0.0001 ! ! D22 D(2,3,4,5) 170.0662 -DE/DX = -0.0005 ! ! D23 D(11,3,4,5) 48.3508 -DE/DX = 0.0003 ! ! D24 D(12,3,4,5) -70.8971 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02230555 RMS(Int)= 0.01633183 Iteration 2 RMS(Cart)= 0.00039829 RMS(Int)= 0.01632969 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.01632969 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01632969 Iteration 1 RMS(Cart)= 0.01422688 RMS(Int)= 0.01041505 Iteration 2 RMS(Cart)= 0.00907813 RMS(Int)= 0.01155571 Iteration 3 RMS(Cart)= 0.00579255 RMS(Int)= 0.01325499 Iteration 4 RMS(Cart)= 0.00369621 RMS(Int)= 0.01460284 Iteration 5 RMS(Cart)= 0.00235864 RMS(Int)= 0.01554141 Iteration 6 RMS(Cart)= 0.00150516 RMS(Int)= 0.01616644 Iteration 7 RMS(Cart)= 0.00096053 RMS(Int)= 0.01657465 Iteration 8 RMS(Cart)= 0.00061299 RMS(Int)= 0.01683867 Iteration 9 RMS(Cart)= 0.00039120 RMS(Int)= 0.01700852 Iteration 10 RMS(Cart)= 0.00024966 RMS(Int)= 0.01711745 Iteration 11 RMS(Cart)= 0.00015933 RMS(Int)= 0.01718718 Iteration 12 RMS(Cart)= 0.00010168 RMS(Int)= 0.01723177 Iteration 13 RMS(Cart)= 0.00006489 RMS(Int)= 0.01726026 Iteration 14 RMS(Cart)= 0.00004141 RMS(Int)= 0.01727846 Iteration 15 RMS(Cart)= 0.00002643 RMS(Int)= 0.01729008 Iteration 16 RMS(Cart)= 0.00001687 RMS(Int)= 0.01729750 Iteration 17 RMS(Cart)= 0.00001076 RMS(Int)= 0.01730223 Iteration 18 RMS(Cart)= 0.00000687 RMS(Int)= 0.01730525 Iteration 19 RMS(Cart)= 0.00000438 RMS(Int)= 0.01730718 Iteration 20 RMS(Cart)= 0.00000280 RMS(Int)= 0.01730841 Iteration 21 RMS(Cart)= 0.00000179 RMS(Int)= 0.01730920 Iteration 22 RMS(Cart)= 0.00000114 RMS(Int)= 0.01730970 Iteration 23 RMS(Cart)= 0.00000073 RMS(Int)= 0.01731002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.220300 -0.548400 0.053048 2 6 0 0.220733 0.336682 1.125782 3 6 0 1.592714 -0.088267 1.638433 4 8 0 2.156381 1.011695 2.357002 5 1 0 2.928164 0.704157 2.842941 6 6 0 -1.580908 -0.278404 -0.396217 7 1 0 -1.822147 -0.925267 -1.241506 8 1 0 -2.282807 -0.509050 0.409150 9 1 0 -1.750671 0.767673 -0.699348 10 1 0 0.418994 -0.467137 -0.730993 11 1 0 1.487456 -0.923049 2.338870 12 1 0 2.214456 -0.431658 0.800937 13 1 0 -0.526925 0.217184 1.914547 14 1 0 0.264660 1.412296 0.888695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458985 0.000000 3 C 2.451976 1.525033 0.000000 4 O 3.659333 2.391293 1.429678 0.000000 5 H 4.389218 3.227051 1.965249 0.962479 0.000000 6 C 1.458078 2.437360 3.774630 4.817874 5.638201 7 H 2.093756 3.371932 4.544876 5.703488 6.473268 8 H 2.093392 2.737980 4.087524 5.080667 5.877876 9 H 2.154108 2.720898 4.168462 4.966476 5.868846 10 H 1.014899 2.032989 2.671205 3.839424 4.521158 11 H 2.877807 2.159420 1.094785 2.047199 2.231037 12 H 2.549707 2.161204 1.098125 2.123201 2.443202 13 H 2.036004 1.093354 2.159261 2.833222 3.610638 14 H 2.185823 1.102309 2.139515 2.427965 3.378579 6 7 8 9 10 6 C 0.000000 7 H 1.091394 0.000000 8 H 1.092921 1.763550 0.000000 9 H 1.102263 1.779070 1.772557 0.000000 10 H 2.036493 2.343762 2.932816 2.496638 0.000000 11 H 4.160665 4.875712 4.255596 4.751292 3.282305 12 H 3.982645 4.550757 4.514960 4.405847 2.360456 13 H 2.587685 3.597702 2.424201 2.938203 2.891701 14 H 2.813465 3.789026 3.226626 2.645558 2.485855 11 12 13 14 11 H 0.000000 12 H 1.770658 0.000000 13 H 2.353277 3.029240 0.000000 14 H 3.008666 2.685065 1.762745 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6960491 2.0613539 1.9673776 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.4969596754 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.65D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.006095 0.023020 0.005605 Rot= 0.999964 -0.007277 0.000804 -0.004212 Ang= -0.97 deg. 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) = -249.776697325 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003524954 0.003828809 -0.002978168 2 6 -0.002660041 -0.005477324 0.004919213 3 6 -0.005014760 -0.003609905 0.010281441 4 8 0.002328741 0.002133134 -0.005266783 5 1 -0.000237500 0.000046371 -0.000448528 6 6 -0.000350357 0.000428308 -0.000489578 7 1 0.000049692 -0.000003206 0.000088870 8 1 0.000071406 -0.000007001 0.000085752 9 1 -0.000068302 -0.000363816 0.000009017 10 1 -0.000349188 -0.000478558 -0.001174460 11 1 -0.001292229 -0.003900803 -0.004229998 12 1 0.002745611 0.004727147 0.000466971 13 1 0.002282020 0.003936799 0.003700260 14 1 -0.001030047 -0.001259955 -0.004964009 ------------------------------------------------------------------- Cartesian Forces: Max 0.010281441 RMS 0.003117137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005589776 RMS 0.001857734 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 19 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00249 0.00367 0.00428 0.01835 0.02706 Eigenvalues --- 0.04820 0.05166 0.05648 0.07232 0.07622 Eigenvalues --- 0.09133 0.10846 0.11638 0.12356 0.13599 Eigenvalues --- 0.15373 0.16242 0.16457 0.17270 0.21546 Eigenvalues --- 0.25384 0.26966 0.29934 0.31948 0.33325 Eigenvalues --- 0.33524 0.34202 0.34541 0.34921 0.35240 Eigenvalues --- 0.36205 0.38558 0.41603 0.45809 0.55249 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.82039839D-03 EMin= 2.48973143D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03400185 RMS(Int)= 0.00124426 Iteration 2 RMS(Cart)= 0.00115910 RMS(Int)= 0.00030970 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00030970 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75708 0.00034 0.00000 -0.00056 -0.00056 2.75652 R2 2.75537 0.00038 0.00000 0.00080 0.00080 2.75617 R3 1.91788 0.00065 0.00000 -0.00007 -0.00007 1.91781 R4 2.88189 -0.00088 0.00000 -0.00552 -0.00552 2.87637 R5 2.06614 0.00068 0.00000 0.00043 0.00043 2.06657 R6 2.08306 -0.00020 0.00000 0.00031 0.00031 2.08338 R7 2.70170 -0.00037 0.00000 -0.00231 -0.00231 2.69939 R8 2.06884 0.00039 0.00000 0.00011 0.00011 2.06896 R9 2.07516 -0.00028 0.00000 0.00090 0.00090 2.07605 R10 1.81882 -0.00043 0.00000 -0.00067 -0.00067 1.81815 R11 2.06244 -0.00008 0.00000 -0.00024 -0.00024 2.06219 R12 2.06532 0.00002 0.00000 -0.00028 -0.00028 2.06504 R13 2.08298 -0.00034 0.00000 -0.00034 -0.00034 2.08263 A1 1.97828 -0.00003 0.00000 0.00041 0.00041 1.97868 A2 1.90607 0.00094 0.00000 0.00254 0.00254 1.90860 A3 1.91234 -0.00067 0.00000 -0.00079 -0.00079 1.91155 A4 1.92845 -0.00018 0.00000 0.00090 0.00037 1.92881 A5 1.83114 0.00491 0.00000 0.05582 0.05601 1.88715 A6 2.03293 -0.00465 0.00000 -0.05238 -0.05225 1.98067 A7 1.92008 -0.00267 0.00000 -0.00574 -0.00628 1.91380 A8 1.88426 0.00274 0.00000 0.00485 0.00422 1.88848 A9 1.86404 -0.00027 0.00000 -0.00139 -0.00075 1.86329 A10 1.88521 -0.00080 0.00000 0.00068 -0.00005 1.88517 A11 1.91883 -0.00123 0.00000 0.00555 0.00497 1.92380 A12 1.91785 0.00142 0.00000 -0.00911 -0.00976 1.90809 A13 1.87863 0.00512 0.00000 0.05907 0.05894 1.93757 A14 1.98306 -0.00432 0.00000 -0.05434 -0.05456 1.92850 A15 1.87962 -0.00011 0.00000 0.00068 0.00122 1.88084 A16 1.90082 -0.00028 0.00000 0.00041 0.00041 1.90124 A17 1.91256 -0.00010 0.00000 -0.00044 -0.00044 1.91212 A18 1.91045 -0.00019 0.00000 0.00021 0.00021 1.91066 A19 1.98689 0.00027 0.00000 0.00025 0.00025 1.98713 A20 1.87936 0.00007 0.00000 -0.00003 -0.00003 1.87934 A21 1.89172 -0.00005 0.00000 -0.00028 -0.00028 1.89145 A22 1.87971 -0.00000 0.00000 0.00028 0.00028 1.87998 D1 3.04412 -0.00012 0.00000 0.01377 0.01374 3.05786 D2 0.97535 0.00033 0.00000 -0.01173 -0.01224 0.96311 D3 -1.08121 -0.00016 0.00000 -0.01973 -0.01919 -1.10041 D4 -1.10173 -0.00031 0.00000 0.01490 0.01487 -1.08686 D5 3.11269 0.00014 0.00000 -0.01060 -0.01111 3.10158 D6 1.05612 -0.00036 0.00000 -0.01860 -0.01806 1.03805 D7 3.07341 0.00043 0.00000 0.00126 0.00126 3.07467 D8 -1.15245 0.00035 0.00000 0.00110 0.00110 -1.15135 D9 0.95198 0.00039 0.00000 0.00177 0.00177 0.95375 D10 0.93956 -0.00026 0.00000 -0.00172 -0.00172 0.93784 D11 2.99689 -0.00035 0.00000 -0.00189 -0.00189 2.99500 D12 -1.18187 -0.00031 0.00000 -0.00121 -0.00121 -1.18308 D13 2.82743 -0.00559 0.00000 0.00000 0.00001 2.82744 D14 -1.41043 -0.00059 0.00000 0.07425 0.07428 -1.33615 D15 0.65538 -0.00060 0.00000 0.07292 0.07283 0.72821 D16 -1.44204 -0.00130 0.00000 0.06498 0.06496 -1.37708 D17 0.60329 0.00370 0.00000 0.13923 0.13923 0.74252 D18 2.66910 0.00369 0.00000 0.13790 0.13778 2.80688 D19 0.58598 -0.00151 0.00000 0.06296 0.06304 0.64903 D20 2.63131 0.00349 0.00000 0.13721 0.13731 2.76862 D21 -1.58607 0.00347 0.00000 0.13588 0.13587 -1.45020 D22 2.93179 0.00097 0.00000 0.03154 0.03152 2.96331 D23 0.86066 0.00006 0.00000 -0.00756 -0.00840 0.85227 D24 -1.21894 -0.00065 0.00000 -0.01542 -0.01456 -1.23350 Item Value Threshold Converged? Maximum Force 0.003460 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.132054 0.001800 NO RMS Displacement 0.034033 0.001200 NO Predicted change in Energy=-1.565186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.225398 -0.556935 0.066045 2 6 0 0.212764 0.327110 1.140406 3 6 0 1.582807 -0.094233 1.652536 4 8 0 2.142423 1.005142 2.372734 5 1 0 2.930707 0.705913 2.836144 6 6 0 -1.580157 -0.277903 -0.396546 7 1 0 -1.818418 -0.926123 -1.241476 8 1 0 -2.291124 -0.500126 0.403011 9 1 0 -1.739077 0.767984 -0.705495 10 1 0 0.420666 -0.485004 -0.713295 11 1 0 1.492282 -0.977730 2.292790 12 1 0 2.222873 -0.361778 0.800680 13 1 0 -0.518129 0.265033 1.951491 14 1 0 0.267580 1.387106 0.842319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458688 0.000000 3 C 2.449622 1.522112 0.000000 4 O 3.656155 2.387874 1.428454 0.000000 5 H 4.385114 3.225870 1.964178 0.962122 0.000000 6 C 1.458500 2.437792 3.773170 4.813805 5.636140 7 H 2.093711 3.371891 4.542650 5.699171 6.468749 8 H 2.093800 2.738160 4.090648 5.079564 5.885761 9 H 2.154509 2.722389 4.163969 4.959615 5.861223 10 H 1.014862 2.034444 2.664663 3.835174 4.507451 11 H 2.843569 2.160501 1.094845 2.088266 2.280121 12 H 2.563553 2.151864 1.098600 2.084777 2.405017 13 H 2.077553 1.093579 2.152295 2.793518 3.587681 14 H 2.150563 1.102475 2.140243 2.450124 3.395823 6 7 8 9 10 6 C 0.000000 7 H 1.091266 0.000000 8 H 1.092771 1.763310 0.000000 9 H 1.102082 1.778643 1.772469 0.000000 10 H 2.036299 2.342446 2.932605 2.496904 0.000000 11 H 4.142725 4.842977 4.255999 4.741193 3.229193 12 H 3.987909 4.562994 4.533590 4.386567 2.356959 13 H 2.633621 3.647552 2.475231 2.967027 2.923179 14 H 2.778700 3.747614 3.209610 2.608775 2.438886 11 12 13 14 11 H 0.000000 12 H 1.771877 0.000000 13 H 2.388032 3.038148 0.000000 14 H 3.032525 2.623642 1.762568 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6721464 2.0649718 1.9705446 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.5845805329 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.46D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.005144 -0.006297 0.012695 Rot= 0.999999 -0.000395 0.001247 0.000021 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.778250502 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000400640 -0.000438859 0.000841669 2 6 0.000220434 0.000528869 -0.000171131 3 6 0.000368365 -0.000149680 -0.000568368 4 8 -0.000721666 -0.000348835 0.000661607 5 1 0.000067476 -0.000048392 -0.000023508 6 6 0.000107976 -0.000018348 -0.000051965 7 1 -0.000007396 -0.000018851 -0.000011002 8 1 0.000038119 0.000003393 0.000025352 9 1 0.000003706 0.000002234 0.000015026 10 1 -0.000047416 0.000025112 -0.000025425 11 1 -0.000047522 -0.000284879 -0.000407656 12 1 0.000354480 0.000490339 0.000103190 13 1 0.000080425 0.000509485 0.000125397 14 1 -0.000016343 -0.000251588 -0.000513186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841669 RMS 0.000317881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870174 RMS 0.000240345 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 19 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.55D-03 DEPred=-1.57D-03 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 1.9224D+00 9.9460D-01 Trust test= 9.92D-01 RLast= 3.32D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00367 0.00428 0.01877 0.02702 Eigenvalues --- 0.04801 0.05294 0.05557 0.07232 0.07622 Eigenvalues --- 0.09147 0.10736 0.11653 0.12286 0.13510 Eigenvalues --- 0.15377 0.16245 0.16457 0.17268 0.21663 Eigenvalues --- 0.25353 0.26929 0.29939 0.31954 0.33327 Eigenvalues --- 0.33527 0.34197 0.34541 0.34921 0.35242 Eigenvalues --- 0.36214 0.38587 0.41572 0.45811 0.55251 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.41554699D-06 EMin= 2.49044716D-03 Quartic linear search produced a step of 0.11132. Iteration 1 RMS(Cart)= 0.00480114 RMS(Int)= 0.00004570 Iteration 2 RMS(Cart)= 0.00002278 RMS(Int)= 0.00003915 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003915 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75652 -0.00022 -0.00006 -0.00027 -0.00033 2.75619 R2 2.75617 -0.00013 0.00009 -0.00060 -0.00051 2.75566 R3 1.91781 -0.00001 -0.00001 -0.00017 -0.00018 1.91764 R4 2.87637 0.00003 -0.00061 0.00044 -0.00017 2.87620 R5 2.06657 0.00001 0.00005 -0.00031 -0.00027 2.06630 R6 2.08338 -0.00010 0.00004 -0.00025 -0.00021 2.08316 R7 2.69939 -0.00024 -0.00026 -0.00023 -0.00049 2.69890 R8 2.06896 -0.00000 0.00001 -0.00013 -0.00012 2.06884 R9 2.07605 0.00001 0.00010 0.00005 0.00015 2.07621 R10 1.81815 0.00006 -0.00008 0.00025 0.00017 1.81832 R11 2.06219 0.00002 -0.00003 0.00011 0.00009 2.06228 R12 2.06504 -0.00001 -0.00003 -0.00001 -0.00004 2.06500 R13 2.08263 -0.00000 -0.00004 0.00015 0.00011 2.08275 A1 1.97868 0.00004 0.00005 0.00003 0.00008 1.97876 A2 1.90860 0.00001 0.00028 -0.00120 -0.00092 1.90769 A3 1.91155 -0.00005 -0.00009 -0.00026 -0.00035 1.91120 A4 1.92881 -0.00018 0.00004 -0.00057 -0.00060 1.92821 A5 1.88715 -0.00015 0.00623 -0.00007 0.00618 1.89333 A6 1.98067 0.00016 -0.00582 -0.00076 -0.00657 1.97410 A7 1.91380 0.00001 -0.00070 0.00373 0.00296 1.91676 A8 1.88848 0.00021 0.00047 -0.00200 -0.00162 1.88686 A9 1.86329 -0.00005 -0.00008 -0.00008 -0.00008 1.86321 A10 1.88517 -0.00038 -0.00001 -0.00142 -0.00152 1.88365 A11 1.92380 -0.00011 0.00055 0.00100 0.00148 1.92528 A12 1.90809 0.00041 -0.00109 0.00089 -0.00028 1.90781 A13 1.93757 -0.00004 0.00656 -0.00063 0.00592 1.94349 A14 1.92850 0.00019 -0.00607 -0.00006 -0.00616 1.92234 A15 1.88084 -0.00005 0.00014 0.00027 0.00047 1.88130 A16 1.90124 -0.00008 0.00005 -0.00011 -0.00006 1.90117 A17 1.91212 0.00002 -0.00005 0.00041 0.00036 1.91248 A18 1.91066 -0.00007 0.00002 -0.00035 -0.00033 1.91033 A19 1.98713 0.00000 0.00003 -0.00020 -0.00018 1.98696 A20 1.87934 0.00002 -0.00000 0.00009 0.00009 1.87943 A21 1.89145 0.00001 -0.00003 0.00014 0.00011 1.89156 A22 1.87998 0.00002 0.00003 -0.00008 -0.00004 1.87994 D1 3.05786 -0.00014 0.00153 0.00263 0.00416 3.06202 D2 0.96311 0.00005 -0.00136 -0.00154 -0.00297 0.96014 D3 -1.10041 0.00011 -0.00214 -0.00093 -0.00300 -1.10341 D4 -1.08686 -0.00017 0.00166 0.00144 0.00309 -1.08377 D5 3.10158 0.00002 -0.00124 -0.00273 -0.00404 3.09754 D6 1.03805 0.00009 -0.00201 -0.00213 -0.00407 1.03399 D7 3.07467 0.00002 0.00014 -0.00057 -0.00043 3.07424 D8 -1.15135 0.00002 0.00012 -0.00043 -0.00031 -1.15166 D9 0.95375 -0.00001 0.00020 -0.00092 -0.00072 0.95303 D10 0.93784 0.00001 -0.00019 0.00115 0.00095 0.93880 D11 2.99500 0.00001 -0.00021 0.00129 0.00108 2.99608 D12 -1.18308 -0.00002 -0.00013 0.00080 0.00067 -1.18242 D13 2.82744 0.00087 0.00000 0.00000 -0.00000 2.82744 D14 -1.33615 0.00051 0.00827 -0.00107 0.00720 -1.32895 D15 0.72821 0.00063 0.00811 0.00040 0.00849 0.73670 D16 -1.37708 0.00058 0.00723 0.00190 0.00913 -1.36795 D17 0.74252 0.00022 0.01550 0.00083 0.01633 0.75886 D18 2.80688 0.00034 0.01534 0.00229 0.01762 2.82450 D19 0.64903 0.00065 0.00702 0.00270 0.00972 0.65875 D20 2.76862 0.00029 0.01529 0.00163 0.01693 2.78555 D21 -1.45020 0.00041 0.01512 0.00309 0.01821 -1.43199 D22 2.96331 -0.00023 0.00351 0.00609 0.00960 2.97290 D23 0.85227 0.00017 -0.00093 0.00616 0.00513 0.85739 D24 -1.23350 0.00014 -0.00162 0.00627 0.00476 -1.22874 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.015675 0.001800 NO RMS Displacement 0.004803 0.001200 NO Predicted change in Energy=-1.856372D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.226606 -0.558689 0.068721 2 6 0 0.210732 0.324799 1.143637 3 6 0 1.581426 -0.095925 1.654263 4 8 0 2.138702 1.004046 2.374855 5 1 0 2.932621 0.708281 2.831005 6 6 0 -1.579601 -0.277534 -0.396893 7 1 0 -1.817298 -0.925185 -1.242476 8 1 0 -2.292468 -0.498660 0.401247 9 1 0 -1.736055 0.768790 -0.705836 10 1 0 0.421164 -0.486769 -0.709083 11 1 0 1.494619 -0.984556 2.287781 12 1 0 2.223695 -0.353483 0.800884 13 1 0 -0.519889 0.271024 1.955369 14 1 0 0.268758 1.382316 0.837869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458513 0.000000 3 C 2.448892 1.522021 0.000000 4 O 3.654460 2.386282 1.428196 0.000000 5 H 4.383622 3.225360 1.963975 0.962215 0.000000 6 C 1.458232 2.437485 3.772574 4.811529 5.634830 7 H 2.093767 3.371781 4.542037 5.697101 6.467086 8 H 2.093314 2.737744 4.091369 5.078240 5.887443 9 H 2.154200 2.721702 4.162149 4.955779 5.857427 10 H 1.014769 2.033592 2.661648 3.831858 4.501976 11 H 2.840459 2.161444 1.094781 2.092118 2.286622 12 H 2.565570 2.151643 1.098682 2.080263 2.398189 13 H 2.081798 1.093438 2.154261 2.789515 3.588559 14 H 2.145804 1.102363 2.138877 2.449919 3.394566 6 7 8 9 10 6 C 0.000000 7 H 1.091312 0.000000 8 H 1.092750 1.763387 0.000000 9 H 1.102142 1.778802 1.772472 0.000000 10 H 2.035756 2.342527 2.932025 2.496003 0.000000 11 H 4.142244 4.840975 4.258772 4.740593 3.222001 12 H 3.988170 4.564186 4.536135 4.382845 2.355183 13 H 2.637621 3.652452 2.479868 2.967970 2.925600 14 H 2.774198 3.742196 3.207583 2.603597 2.431001 11 12 13 14 11 H 0.000000 12 H 1.772193 0.000000 13 H 2.396918 3.041397 0.000000 14 H 3.034314 2.614602 1.762311 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6573586 2.0666768 1.9719230 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6215895469 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.43D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.001345 -0.001338 0.002049 Rot= 1.000000 -0.000098 0.000216 -0.000035 Ang= -0.03 deg. 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) = -249.778268821 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000757238 -0.001028651 0.001145910 2 6 0.000861503 0.001175097 -0.001152563 3 6 0.000650809 0.000393000 -0.001463780 4 8 -0.000719766 -0.000549676 0.001480304 5 1 0.000001347 0.000001570 -0.000006096 6 6 -0.000012874 -0.000001055 -0.000012826 7 1 0.000006590 0.000001499 0.000011696 8 1 -0.000012374 0.000003896 -0.000001227 9 1 -0.000008753 0.000003118 0.000002030 10 1 0.000015894 -0.000001691 -0.000008960 11 1 0.000019372 -0.000015664 0.000011244 12 1 -0.000033015 -0.000009025 -0.000013148 13 1 0.000004902 0.000002216 0.000006701 14 1 -0.000016397 0.000025365 0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480304 RMS 0.000537465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001600250 RMS 0.000346570 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 19 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.83D-05 DEPred=-1.86D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 4.35D-02 DXNew= 1.9224D+00 1.3049D-01 Trust test= 9.87D-01 RLast= 4.35D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00248 0.00367 0.00428 0.01886 0.02703 Eigenvalues --- 0.04799 0.05302 0.05540 0.07233 0.07623 Eigenvalues --- 0.09147 0.10720 0.11651 0.12337 0.13554 Eigenvalues --- 0.15383 0.16246 0.16456 0.17269 0.21731 Eigenvalues --- 0.25344 0.26912 0.29963 0.31957 0.33331 Eigenvalues --- 0.33523 0.34200 0.34540 0.34926 0.35245 Eigenvalues --- 0.36215 0.38603 0.41659 0.45814 0.55252 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.12284831D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00600 -0.00600 Iteration 1 RMS(Cart)= 0.00023687 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75619 0.00001 -0.00000 -0.00002 -0.00002 2.75617 R2 2.75566 0.00003 -0.00000 0.00005 0.00005 2.75571 R3 1.91764 0.00002 -0.00000 0.00004 0.00004 1.91767 R4 2.87620 -0.00002 -0.00000 -0.00007 -0.00007 2.87613 R5 2.06630 0.00000 -0.00000 0.00002 0.00002 2.06632 R6 2.08316 0.00002 -0.00000 0.00007 0.00007 2.08324 R7 2.69890 0.00004 -0.00000 0.00013 0.00013 2.69903 R8 2.06884 0.00002 -0.00000 0.00004 0.00004 2.06888 R9 2.07621 -0.00001 0.00000 -0.00003 -0.00002 2.07618 R10 1.81832 -0.00000 0.00000 -0.00001 -0.00000 1.81832 R11 2.06228 -0.00001 0.00000 -0.00003 -0.00003 2.06225 R12 2.06500 0.00001 -0.00000 0.00002 0.00002 2.06501 R13 2.08275 0.00000 0.00000 0.00001 0.00001 2.08276 A1 1.97876 0.00001 0.00000 0.00003 0.00003 1.97879 A2 1.90769 -0.00000 -0.00001 0.00001 0.00001 1.90769 A3 1.91120 0.00000 -0.00000 0.00005 0.00005 1.91126 A4 1.92821 0.00002 -0.00000 0.00016 0.00016 1.92837 A5 1.89333 -0.00062 0.00004 -0.00008 -0.00005 1.89329 A6 1.97410 0.00061 -0.00004 0.00005 0.00001 1.97411 A7 1.91676 -0.00007 0.00002 -0.00015 -0.00013 1.91662 A8 1.88686 0.00004 -0.00001 0.00015 0.00014 1.88701 A9 1.86321 0.00001 -0.00000 -0.00015 -0.00015 1.86306 A10 1.88365 -0.00002 -0.00001 -0.00006 -0.00007 1.88358 A11 1.92528 -0.00010 0.00001 0.00024 0.00025 1.92553 A12 1.90781 0.00010 -0.00000 -0.00028 -0.00028 1.90753 A13 1.94349 -0.00064 0.00004 -0.00008 -0.00004 1.94345 A14 1.92234 0.00068 -0.00004 0.00020 0.00017 1.92250 A15 1.88130 -0.00001 0.00000 -0.00003 -0.00003 1.88127 A16 1.90117 -0.00000 -0.00000 -0.00005 -0.00005 1.90112 A17 1.91248 -0.00001 0.00000 -0.00009 -0.00009 1.91238 A18 1.91033 0.00001 -0.00000 0.00006 0.00006 1.91039 A19 1.98696 0.00001 -0.00000 0.00009 0.00009 1.98705 A20 1.87943 -0.00000 0.00000 -0.00003 -0.00003 1.87940 A21 1.89156 0.00000 0.00000 0.00003 0.00003 1.89159 A22 1.87994 -0.00001 -0.00000 -0.00006 -0.00006 1.87987 D1 3.06202 -0.00032 0.00002 -0.00027 -0.00025 3.06177 D2 0.96014 0.00014 -0.00002 -0.00013 -0.00015 0.95999 D3 -1.10341 0.00017 -0.00002 0.00008 0.00006 -1.10335 D4 -1.08377 -0.00032 0.00002 -0.00017 -0.00015 -1.08392 D5 3.09754 0.00015 -0.00002 -0.00003 -0.00006 3.09748 D6 1.03399 0.00018 -0.00002 0.00018 0.00016 1.03414 D7 3.07424 0.00000 -0.00000 0.00017 0.00016 3.07441 D8 -1.15166 -0.00000 -0.00000 0.00012 0.00011 -1.15154 D9 0.95303 0.00000 -0.00000 0.00014 0.00013 0.95316 D10 0.93880 0.00000 0.00001 0.00009 0.00010 0.93890 D11 2.99608 -0.00000 0.00001 0.00004 0.00005 2.99613 D12 -1.18242 0.00000 0.00000 0.00006 0.00007 -1.18235 D13 2.82744 0.00160 -0.00000 0.00000 -0.00000 2.82744 D14 -1.32895 0.00074 0.00004 0.00002 0.00006 -1.32889 D15 0.73670 0.00074 0.00005 -0.00005 0.00000 0.73671 D16 -1.36795 0.00080 0.00005 -0.00010 -0.00004 -1.36799 D17 0.75886 -0.00006 0.00010 -0.00008 0.00002 0.75887 D18 2.82450 -0.00006 0.00011 -0.00014 -0.00004 2.82447 D19 0.65875 0.00079 0.00006 -0.00027 -0.00021 0.65853 D20 2.78555 -0.00007 0.00010 -0.00026 -0.00015 2.78540 D21 -1.43199 -0.00007 0.00011 -0.00032 -0.00021 -1.43220 D22 2.97290 -0.00034 0.00006 0.00130 0.00136 2.97426 D23 0.85739 0.00019 0.00003 0.00108 0.00111 0.85851 D24 -1.22874 0.00016 0.00003 0.00104 0.00107 -1.22767 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000965 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-4.023133D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4585 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0148 -DE/DX = 0.0 ! ! R4 R(2,3) 1.522 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0934 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1024 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4282 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0948 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0987 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9622 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0928 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1021 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3748 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.3025 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.5039 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.4783 -DE/DX = 0.0 ! ! A5 A(1,2,13) 108.48 -DE/DX = -0.0006 ! ! A6 A(1,2,14) 113.1078 -DE/DX = 0.0006 ! ! A7 A(3,2,13) 109.822 -DE/DX = -0.0001 ! ! A8 A(3,2,14) 108.1094 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.7541 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.9252 -DE/DX = 0.0 ! ! A11 A(2,3,11) 110.3103 -DE/DX = -0.0001 ! ! A12 A(2,3,12) 109.3097 -DE/DX = 0.0001 ! ! A13 A(4,3,11) 111.3539 -DE/DX = -0.0006 ! ! A14 A(4,3,12) 110.1418 -DE/DX = 0.0007 ! ! A15 A(11,3,12) 107.7908 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.9291 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5769 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.454 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.8444 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.6831 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3784 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.7125 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 175.4407 -DE/DX = -0.0003 ! ! D2 D(6,1,2,13) 55.0121 -DE/DX = 0.0001 ! ! D3 D(6,1,2,14) -63.2207 -DE/DX = 0.0002 ! ! D4 D(10,1,2,3) -62.0954 -DE/DX = -0.0003 ! ! D5 D(10,1,2,13) 177.4759 -DE/DX = 0.0001 ! ! D6 D(10,1,2,14) 59.2431 -DE/DX = 0.0002 ! ! D7 D(2,1,6,7) 176.1412 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.9851 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.6045 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 53.7892 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 171.6628 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -67.7475 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 162.0002 -DE/DX = 0.0016 ! ! D14 D(1,2,3,11) -76.143 -DE/DX = 0.0007 ! ! D15 D(1,2,3,12) 42.2099 -DE/DX = 0.0007 ! ! D16 D(13,2,3,4) -78.3776 -DE/DX = 0.0008 ! ! D17 D(13,2,3,11) 43.4792 -DE/DX = -0.0001 ! ! D18 D(13,2,3,12) 161.8321 -DE/DX = -0.0001 ! ! D19 D(14,2,3,4) 37.7435 -DE/DX = 0.0008 ! ! D20 D(14,2,3,11) 159.6003 -DE/DX = -0.0001 ! ! D21 D(14,2,3,12) -82.0468 -DE/DX = -0.0001 ! ! D22 D(2,3,4,5) 170.3348 -DE/DX = -0.0003 ! ! D23 D(11,3,4,5) 49.1251 -DE/DX = 0.0002 ! ! D24 D(12,3,4,5) -70.4018 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02236793 RMS(Int)= 0.01633646 Iteration 2 RMS(Cart)= 0.00040307 RMS(Int)= 0.01633432 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.01633432 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01633432 Iteration 1 RMS(Cart)= 0.01427153 RMS(Int)= 0.01042377 Iteration 2 RMS(Cart)= 0.00911049 RMS(Int)= 0.01156503 Iteration 3 RMS(Cart)= 0.00581599 RMS(Int)= 0.01326623 Iteration 4 RMS(Cart)= 0.00371307 RMS(Int)= 0.01461647 Iteration 5 RMS(Cart)= 0.00237065 RMS(Int)= 0.01555728 Iteration 6 RMS(Cart)= 0.00151364 RMS(Int)= 0.01618417 Iteration 7 RMS(Cart)= 0.00096647 RMS(Int)= 0.01659383 Iteration 8 RMS(Cart)= 0.00061712 RMS(Int)= 0.01685894 Iteration 9 RMS(Cart)= 0.00039405 RMS(Int)= 0.01702959 Iteration 10 RMS(Cart)= 0.00025162 RMS(Int)= 0.01713910 Iteration 11 RMS(Cart)= 0.00016067 RMS(Int)= 0.01720924 Iteration 12 RMS(Cart)= 0.00010259 RMS(Int)= 0.01725412 Iteration 13 RMS(Cart)= 0.00006551 RMS(Int)= 0.01728280 Iteration 14 RMS(Cart)= 0.00004183 RMS(Int)= 0.01730114 Iteration 15 RMS(Cart)= 0.00002671 RMS(Int)= 0.01731285 Iteration 16 RMS(Cart)= 0.00001706 RMS(Int)= 0.01732033 Iteration 17 RMS(Cart)= 0.00001089 RMS(Int)= 0.01732511 Iteration 18 RMS(Cart)= 0.00000695 RMS(Int)= 0.01732816 Iteration 19 RMS(Cart)= 0.00000444 RMS(Int)= 0.01733011 Iteration 20 RMS(Cart)= 0.00000284 RMS(Int)= 0.01733136 Iteration 21 RMS(Cart)= 0.00000181 RMS(Int)= 0.01733215 Iteration 22 RMS(Cart)= 0.00000116 RMS(Int)= 0.01733266 Iteration 23 RMS(Cart)= 0.00000074 RMS(Int)= 0.01733298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.225431 -0.557691 0.065429 2 6 0 0.242049 0.364781 1.094095 3 6 0 1.605845 -0.068593 1.612460 4 8 0 2.107128 0.972266 2.453389 5 1 0 2.874787 0.644471 2.932252 6 6 0 -1.589708 -0.290331 -0.374876 7 1 0 -1.850984 -0.969168 -1.188552 8 1 0 -2.281802 -0.478626 0.449667 9 1 0 -1.752100 0.743959 -0.719453 10 1 0 0.401803 -0.517476 -0.731387 11 1 0 1.495253 -0.968813 2.225705 12 1 0 2.268161 -0.314661 0.771078 13 1 0 -0.495391 0.288987 1.897911 14 1 0 0.300189 1.429350 0.813627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458645 0.000000 3 C 2.446649 1.521990 0.000000 4 O 3.672050 2.386469 1.428928 0.000000 5 H 4.390355 3.223097 1.964822 0.962321 0.000000 6 C 1.458288 2.437701 3.769646 4.822845 5.634064 7 H 2.093850 3.372045 4.539424 5.718352 6.474394 8 H 2.093454 2.737964 4.078481 5.038123 5.832237 9 H 2.154309 2.722014 4.168195 5.001268 5.895162 10 H 1.014867 2.033786 2.672982 3.907718 4.570342 11 H 2.792233 2.151635 1.094850 2.047930 2.237187 12 H 2.602883 2.161275 1.098697 2.124214 2.441026 13 H 2.036597 1.093472 2.150474 2.747459 3.543210 14 H 2.187329 1.102429 2.141659 2.482493 3.425370 6 7 8 9 10 6 C 0.000000 7 H 1.091400 0.000000 8 H 1.092849 1.763519 0.000000 9 H 1.102207 1.778943 1.772608 0.000000 10 H 2.035881 2.342664 2.932257 2.496128 0.000000 11 H 4.091497 4.780633 4.202468 4.706680 3.184922 12 H 4.024544 4.608241 4.564246 4.416430 2.404543 13 H 2.588185 3.598172 2.424438 2.938862 2.892844 14 H 2.818077 3.793305 3.231024 2.651789 2.487474 11 12 13 14 11 H 0.000000 12 H 1.772354 0.000000 13 H 2.377430 3.044891 0.000000 14 H 3.028750 2.629886 1.763249 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8954023 2.0629913 1.9616969 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.5546573840 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.58D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.004866 0.022697 0.004651 Rot= 0.999963 -0.007424 0.000795 -0.004268 Ang= -0.99 deg. 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) = -249.777246703 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003668955 0.003989463 -0.003820076 2 6 -0.003053433 -0.005562063 0.005772825 3 6 -0.005441109 -0.004960534 0.010305329 4 8 0.002889997 0.003098093 -0.005374985 5 1 -0.000148481 0.000086361 -0.000487788 6 6 -0.000303856 0.000492086 -0.000547913 7 1 0.000060064 -0.000002400 0.000089752 8 1 0.000075402 -0.000002504 0.000096613 9 1 -0.000099028 -0.000356196 0.000016685 10 1 -0.000386529 -0.000548440 -0.001185969 11 1 -0.001070328 -0.003443071 -0.004607010 12 1 0.002583140 0.004655751 0.001106812 13 1 0.002460050 0.003973960 0.003492755 14 1 -0.001234846 -0.001420506 -0.004857030 ------------------------------------------------------------------- Cartesian Forces: Max 0.010305329 RMS 0.003283098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006316813 RMS 0.001963318 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 20 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00248 0.00367 0.00428 0.01880 0.02702 Eigenvalues --- 0.04831 0.05147 0.05692 0.07233 0.07623 Eigenvalues --- 0.09126 0.10793 0.11627 0.12302 0.13649 Eigenvalues --- 0.15382 0.16245 0.16456 0.17268 0.21582 Eigenvalues --- 0.25339 0.26952 0.29971 0.31949 0.33327 Eigenvalues --- 0.33515 0.34206 0.34541 0.34926 0.35242 Eigenvalues --- 0.36205 0.38551 0.41699 0.45813 0.55252 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.74513044D-03 EMin= 2.48381990D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03386890 RMS(Int)= 0.00121120 Iteration 2 RMS(Cart)= 0.00114085 RMS(Int)= 0.00029177 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00029176 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75644 0.00055 0.00000 -0.00045 -0.00045 2.75599 R2 2.75576 0.00038 0.00000 0.00076 0.00076 2.75652 R3 1.91782 0.00067 0.00000 0.00028 0.00028 1.91810 R4 2.87614 -0.00058 0.00000 -0.00474 -0.00474 2.87140 R5 2.06636 0.00063 0.00000 0.00043 0.00043 2.06679 R6 2.08329 -0.00020 0.00000 0.00069 0.00069 2.08398 R7 2.70028 -0.00017 0.00000 -0.00127 -0.00127 2.69901 R8 2.06897 0.00036 0.00000 0.00040 0.00040 2.06937 R9 2.07624 -0.00033 0.00000 0.00061 0.00061 2.07685 R10 1.81852 -0.00039 0.00000 -0.00050 -0.00050 1.81802 R11 2.06245 -0.00008 0.00000 -0.00041 -0.00041 2.06203 R12 2.06519 0.00003 0.00000 -0.00009 -0.00009 2.06510 R13 2.08287 -0.00033 0.00000 -0.00018 -0.00018 2.08268 A1 1.97884 -0.00011 0.00000 -0.00039 -0.00039 1.97845 A2 1.90770 0.00100 0.00000 0.00288 0.00288 1.91058 A3 1.91121 -0.00070 0.00000 -0.00098 -0.00098 1.91023 A4 1.92547 0.00024 0.00000 0.00357 0.00311 1.92858 A5 1.83220 0.00509 0.00000 0.05453 0.05471 1.88691 A6 2.03553 -0.00509 0.00000 -0.05277 -0.05259 1.98295 A7 1.91156 -0.00277 0.00000 -0.00790 -0.00846 1.90310 A8 1.89057 0.00269 0.00000 0.00721 0.00671 1.89728 A9 1.86452 -0.00024 0.00000 -0.00250 -0.00188 1.86264 A10 1.88322 -0.00055 0.00000 -0.00034 -0.00103 1.88220 A11 1.91174 -0.00125 0.00000 0.00497 0.00445 1.91619 A12 1.92103 0.00138 0.00000 -0.00804 -0.00867 1.91235 A13 1.88046 0.00535 0.00000 0.05803 0.05794 1.93839 A14 1.98487 -0.00469 0.00000 -0.05293 -0.05315 1.93172 A15 1.88145 -0.00010 0.00000 0.00116 0.00167 1.88311 A16 1.90136 -0.00029 0.00000 -0.00043 -0.00043 1.90092 A17 1.91243 -0.00012 0.00000 -0.00095 -0.00095 1.91148 A18 1.91036 -0.00021 0.00000 0.00031 0.00031 1.91067 A19 1.98697 0.00031 0.00000 0.00105 0.00105 1.98803 A20 1.87940 0.00008 0.00000 -0.00013 -0.00013 1.87926 A21 1.89159 -0.00006 0.00000 -0.00000 -0.00000 1.89158 A22 1.87994 -0.00001 0.00000 -0.00032 -0.00032 1.87962 D1 3.03115 0.00002 0.00000 0.01660 0.01662 3.04778 D2 0.97334 0.00031 0.00000 -0.00647 -0.00698 0.96636 D3 -1.08605 -0.00011 0.00000 -0.01200 -0.01151 -1.09756 D4 -1.11457 -0.00022 0.00000 0.01718 0.01721 -1.09736 D5 3.11080 0.00006 0.00000 -0.00588 -0.00640 3.10440 D6 1.05141 -0.00035 0.00000 -0.01141 -0.01093 1.04049 D7 3.07441 0.00044 0.00000 0.00293 0.00293 3.07733 D8 -1.15154 0.00034 0.00000 0.00239 0.00239 -1.14915 D9 0.95318 0.00039 0.00000 0.00291 0.00291 0.95609 D10 0.93890 -0.00026 0.00000 0.00020 0.00020 0.93909 D11 2.99613 -0.00036 0.00000 -0.00034 -0.00034 2.99579 D12 -1.18233 -0.00031 0.00000 0.00018 0.00018 -1.18215 D13 2.98451 -0.00632 0.00000 0.00000 0.00001 2.98452 D14 -1.25618 -0.00093 0.00000 0.07169 0.07170 -1.18448 D15 0.80949 -0.00099 0.00000 0.07129 0.07121 0.88069 D16 -1.29033 -0.00163 0.00000 0.06328 0.06326 -1.22707 D17 0.75216 0.00376 0.00000 0.13497 0.13495 0.88712 D18 2.81783 0.00370 0.00000 0.13457 0.13446 2.95229 D19 0.73719 -0.00192 0.00000 0.06004 0.06013 0.79731 D20 2.77968 0.00346 0.00000 0.13172 0.13182 2.91150 D21 -1.43784 0.00340 0.00000 0.13133 0.13133 -1.30651 D22 2.93815 0.00112 0.00000 0.04761 0.04755 2.98570 D23 0.87547 0.00002 0.00000 0.01072 0.00994 0.88542 D24 -1.20877 -0.00063 0.00000 0.00208 0.00291 -1.20586 Item Value Threshold Converged? Maximum Force 0.003493 0.000450 NO RMS Force 0.001420 0.000300 NO Maximum Displacement 0.129561 0.001800 NO RMS Displacement 0.033896 0.001200 NO Predicted change in Energy=-1.515134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.232095 -0.567995 0.077596 2 6 0 0.233928 0.351503 1.109242 3 6 0 1.596410 -0.076886 1.627841 4 8 0 2.090863 0.964406 2.471134 5 1 0 2.883902 0.653459 2.918293 6 6 0 -1.589466 -0.287367 -0.376897 7 1 0 -1.849619 -0.967153 -1.189848 8 1 0 -2.291644 -0.464746 0.441454 9 1 0 -1.738161 0.746807 -0.727638 10 1 0 0.402392 -0.537867 -0.714093 11 1 0 1.504078 -1.018855 2.178593 12 1 0 2.276100 -0.246101 0.780944 13 1 0 -0.484505 0.329998 1.933601 14 1 0 0.297616 1.399251 0.771121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458405 0.000000 3 C 2.447014 1.519480 0.000000 4 O 3.670615 2.382983 1.428256 0.000000 5 H 4.389869 3.222764 1.963748 0.962055 0.000000 6 C 1.458688 2.437525 3.770024 4.819029 5.635109 7 H 2.093352 3.371325 4.539500 5.714990 6.473749 8 H 2.093990 2.736917 4.083493 5.036710 5.845630 9 H 2.155305 2.723881 4.164867 4.994088 5.887699 10 H 1.015015 2.035660 2.668865 3.905564 4.557563 11 H 2.762565 2.152830 1.095062 2.088833 2.290787 12 H 2.624758 2.152992 1.099020 2.087194 2.397268 13 H 2.077223 1.093699 2.142254 2.706277 3.524261 14 H 2.152121 1.102795 2.144717 2.508957 3.443171 6 7 8 9 10 6 C 0.000000 7 H 1.091182 0.000000 8 H 1.092802 1.763220 0.000000 9 H 1.102109 1.778685 1.772281 0.000000 10 H 2.035669 2.341406 2.932314 2.496505 0.000000 11 H 4.078679 4.753562 4.210962 4.698496 3.132523 12 H 4.035455 4.628768 4.585558 4.401815 2.414756 13 H 2.634479 3.647200 2.474646 2.971124 2.924049 14 H 2.779155 3.749118 3.207403 2.610815 2.443208 11 12 13 14 11 H 0.000000 12 H 1.773863 0.000000 13 H 2.415344 3.046547 0.000000 14 H 3.046927 2.573261 1.762491 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8638517 2.0655240 1.9633902 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6025973708 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.32D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.005526 -0.007063 0.012754 Rot= 0.999999 -0.000596 0.001462 0.000129 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.778748003 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000016904 0.000058919 0.000137514 2 6 -0.000557036 0.000118940 0.000504430 3 6 0.000154254 -0.000199048 0.000125651 4 8 -0.000232135 -0.000282355 -0.000162891 5 1 0.000090959 0.000021876 -0.000048746 6 6 0.000052827 -0.000007367 -0.000064481 7 1 -0.000055421 -0.000018312 -0.000075848 8 1 0.000105863 -0.000015142 0.000020815 9 1 0.000070759 -0.000033663 0.000008222 10 1 -0.000119804 0.000025574 0.000016012 11 1 -0.000062180 -0.000134608 -0.000426957 12 1 0.000414162 0.000454696 0.000274868 13 1 0.000044509 0.000441464 0.000118200 14 1 0.000076340 -0.000430976 -0.000426790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557036 RMS 0.000225948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422985 RMS 0.000158982 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 20 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.50D-03 DEPred=-1.52D-03 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 1.9224D+00 9.6866D-01 Trust test= 9.91D-01 RLast= 3.23D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00367 0.00428 0.01912 0.02705 Eigenvalues --- 0.04812 0.05284 0.05614 0.07228 0.07624 Eigenvalues --- 0.09149 0.10716 0.11651 0.12196 0.13550 Eigenvalues --- 0.15390 0.16251 0.16457 0.17266 0.21694 Eigenvalues --- 0.25326 0.26923 0.29982 0.31957 0.33329 Eigenvalues --- 0.33525 0.34208 0.34541 0.34928 0.35235 Eigenvalues --- 0.36214 0.38590 0.41673 0.45821 0.55254 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13757570D-05 EMin= 2.48337917D-03 Quartic linear search produced a step of 0.10295. Iteration 1 RMS(Cart)= 0.00721547 RMS(Int)= 0.00007921 Iteration 2 RMS(Cart)= 0.00006792 RMS(Int)= 0.00003391 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003391 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75599 -0.00006 -0.00005 0.00024 0.00019 2.75618 R2 2.75652 -0.00014 0.00008 -0.00057 -0.00049 2.75603 R3 1.91810 -0.00009 0.00003 -0.00035 -0.00032 1.91778 R4 2.87140 0.00029 -0.00049 0.00126 0.00078 2.87218 R5 2.06679 0.00005 0.00004 -0.00025 -0.00021 2.06658 R6 2.08398 -0.00027 0.00007 -0.00086 -0.00079 2.08319 R7 2.69901 -0.00036 -0.00013 -0.00095 -0.00108 2.69794 R8 2.06937 -0.00009 0.00004 -0.00033 -0.00029 2.06908 R9 2.07685 -0.00003 0.00006 -0.00006 0.00000 2.07685 R10 1.81802 0.00005 -0.00005 0.00021 0.00016 1.81818 R11 2.06203 0.00008 -0.00004 0.00030 0.00026 2.06229 R12 2.06510 -0.00005 -0.00001 -0.00013 -0.00014 2.06495 R13 2.08268 -0.00004 -0.00002 -0.00000 -0.00002 2.08266 A1 1.97845 0.00008 -0.00004 0.00005 0.00001 1.97846 A2 1.91058 0.00002 0.00030 -0.00137 -0.00107 1.90951 A3 1.91023 -0.00010 -0.00010 -0.00085 -0.00095 1.90928 A4 1.92858 -0.00018 0.00032 -0.00114 -0.00089 1.92770 A5 1.88691 0.00016 0.00563 0.00028 0.00593 1.89285 A6 1.98295 -0.00013 -0.00541 -0.00070 -0.00611 1.97684 A7 1.90310 0.00009 -0.00087 0.00391 0.00297 1.90607 A8 1.89728 0.00008 0.00069 -0.00307 -0.00245 1.89483 A9 1.86264 -0.00002 -0.00019 0.00109 0.00097 1.86361 A10 1.88220 -0.00012 -0.00011 -0.00062 -0.00080 1.88140 A11 1.91619 -0.00015 0.00046 -0.00007 0.00033 1.91652 A12 1.91235 0.00042 -0.00089 0.00216 0.00119 1.91355 A13 1.93839 0.00022 0.00597 -0.00092 0.00504 1.94344 A14 1.93172 -0.00032 -0.00547 -0.00073 -0.00622 1.92549 A15 1.88311 -0.00004 0.00017 0.00023 0.00046 1.88357 A16 1.90092 0.00001 -0.00004 0.00042 0.00037 1.90130 A17 1.91148 0.00011 -0.00010 0.00109 0.00099 1.91247 A18 1.91067 -0.00013 0.00003 -0.00070 -0.00067 1.91000 A19 1.98803 -0.00009 0.00011 -0.00093 -0.00083 1.98720 A20 1.87926 0.00003 -0.00001 0.00026 0.00024 1.87951 A21 1.89158 -0.00001 -0.00000 -0.00000 -0.00000 1.89158 A22 1.87962 0.00009 -0.00003 0.00034 0.00030 1.87992 D1 3.04778 0.00011 0.00171 0.00723 0.00894 3.05672 D2 0.96636 0.00001 -0.00072 0.00297 0.00219 0.96855 D3 -1.09756 -0.00001 -0.00119 0.00184 0.00071 -1.09685 D4 -1.09736 0.00005 0.00177 0.00517 0.00694 -1.09043 D5 3.10440 -0.00005 -0.00066 0.00090 0.00019 3.10459 D6 1.04049 -0.00007 -0.00112 -0.00022 -0.00129 1.03920 D7 3.07733 0.00000 0.00030 -0.00112 -0.00082 3.07651 D8 -1.14915 0.00003 0.00025 -0.00058 -0.00033 -1.14949 D9 0.95609 -0.00001 0.00030 -0.00128 -0.00098 0.95511 D10 0.93909 -0.00001 0.00002 0.00123 0.00125 0.94034 D11 2.99579 0.00002 -0.00003 0.00177 0.00174 2.99753 D12 -1.18215 -0.00002 0.00002 0.00107 0.00109 -1.18106 D13 2.98452 -0.00001 0.00000 0.00000 -0.00000 2.98452 D14 -1.18448 0.00009 0.00738 -0.00154 0.00584 -1.17864 D15 0.88069 0.00020 0.00733 -0.00001 0.00732 0.88801 D16 -1.22707 0.00014 0.00651 0.00206 0.00857 -1.21850 D17 0.88712 0.00024 0.01389 0.00052 0.01442 0.90153 D18 2.95229 0.00035 0.01384 0.00206 0.01589 2.96818 D19 0.79731 0.00021 0.00619 0.00381 0.01000 0.80731 D20 2.91150 0.00031 0.01357 0.00227 0.01585 2.92735 D21 -1.30651 0.00042 0.01352 0.00380 0.01732 -1.28919 D22 2.98570 -0.00007 0.00490 0.01734 0.02223 3.00793 D23 0.88542 0.00006 0.00102 0.01837 0.01931 0.90472 D24 -1.20586 0.00018 0.00030 0.01916 0.01955 -1.18630 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000160 0.000300 YES Maximum Displacement 0.024716 0.001800 NO RMS Displacement 0.007219 0.001200 NO Predicted change in Energy=-1.893673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.234645 -0.570969 0.081828 2 6 0 0.229852 0.347968 1.114805 3 6 0 1.594517 -0.078585 1.630372 4 8 0 2.086772 0.962079 2.474761 5 1 0 2.892496 0.660036 2.905214 6 6 0 -1.588739 -0.286221 -0.379005 7 1 0 -1.848205 -0.964952 -1.193238 8 1 0 -2.294657 -0.460959 0.436591 9 1 0 -1.731712 0.748570 -0.730268 10 1 0 0.402989 -0.541596 -0.707141 11 1 0 1.506584 -1.024942 2.173972 12 1 0 2.276340 -0.237332 0.783164 13 1 0 -0.487558 0.332323 1.940041 14 1 0 0.295767 1.393038 0.770248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458508 0.000000 3 C 2.446684 1.519890 0.000000 4 O 3.669515 2.382176 1.427686 0.000000 5 H 4.389293 3.223759 1.963551 0.962139 0.000000 6 C 1.458430 2.437404 3.770123 4.817843 5.635864 7 H 2.093942 3.371817 4.539907 5.714167 6.473959 8 H 2.093229 2.736327 4.086196 5.037469 5.852973 9 H 2.154505 2.722593 4.161803 4.989852 5.882846 10 H 1.014846 2.034893 2.664223 3.901367 4.548700 11 H 2.759535 2.153314 1.094909 2.091733 2.301004 12 H 2.628352 2.154223 1.099021 2.082312 2.384956 13 H 2.081551 1.093589 2.144709 2.703644 3.530399 14 H 2.147692 1.102377 2.142951 2.509739 3.440694 6 7 8 9 10 6 C 0.000000 7 H 1.091318 0.000000 8 H 1.092726 1.763426 0.000000 9 H 1.102098 1.778782 1.772408 0.000000 10 H 2.034667 2.341665 2.931198 2.494396 0.000000 11 H 4.079758 4.753558 4.217345 4.697501 3.122876 12 H 4.036318 4.631142 4.589569 4.396245 2.413096 13 H 2.640676 3.654001 2.480981 2.975186 2.926496 14 H 2.773455 3.743262 3.202956 2.603375 2.436592 11 12 13 14 11 H 0.000000 12 H 1.774036 0.000000 13 H 2.423529 3.049919 0.000000 14 H 3.046826 2.565335 1.762705 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8653070 2.0664206 1.9639709 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6259107223 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.26D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.001915 -0.001849 0.003047 Rot= 1.000000 -0.000145 0.000341 0.000046 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.778766692 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000287517 -0.000438920 0.000506185 2 6 0.000399349 0.000465193 -0.000583593 3 6 0.000278672 0.000221334 -0.000523481 4 8 -0.000290983 -0.000279001 0.000627413 5 1 -0.000002955 0.000014584 -0.000015056 6 6 -0.000062125 0.000040211 0.000017718 7 1 0.000021009 0.000004207 0.000011667 8 1 -0.000007186 -0.000001873 -0.000008138 9 1 -0.000011321 -0.000003776 -0.000008255 10 1 0.000032743 0.000000333 -0.000005554 11 1 0.000035585 -0.000035296 0.000017372 12 1 -0.000069095 -0.000004108 -0.000027259 13 1 -0.000004476 -0.000005924 -0.000003411 14 1 -0.000031701 0.000023034 -0.000005609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627413 RMS 0.000230067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000664516 RMS 0.000146036 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 20 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.87D-05 DEPred=-1.89D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 1.9224D+00 1.5952D-01 Trust test= 9.87D-01 RLast= 5.32D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00243 0.00367 0.00428 0.01897 0.02709 Eigenvalues --- 0.04806 0.05299 0.05611 0.07233 0.07628 Eigenvalues --- 0.09143 0.10703 0.11648 0.12360 0.13762 Eigenvalues --- 0.15401 0.16250 0.16464 0.17265 0.21787 Eigenvalues --- 0.25313 0.26915 0.30044 0.32013 0.33353 Eigenvalues --- 0.33526 0.34223 0.34543 0.34949 0.35253 Eigenvalues --- 0.36210 0.38654 0.41729 0.45836 0.55257 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.07977982D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06978 -0.06978 Iteration 1 RMS(Cart)= 0.00069533 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75618 -0.00001 0.00001 -0.00007 -0.00006 2.75612 R2 2.75603 0.00006 -0.00003 0.00017 0.00014 2.75617 R3 1.91778 0.00002 -0.00002 0.00007 0.00005 1.91783 R4 2.87218 0.00001 0.00005 -0.00000 0.00005 2.87223 R5 2.06658 0.00000 -0.00001 0.00002 0.00000 2.06659 R6 2.08319 0.00002 -0.00006 0.00011 0.00006 2.08325 R7 2.69794 0.00007 -0.00008 0.00024 0.00016 2.69810 R8 2.06908 0.00004 -0.00002 0.00011 0.00009 2.06917 R9 2.07685 -0.00002 0.00000 -0.00007 -0.00007 2.07678 R10 1.81818 -0.00001 0.00001 -0.00003 -0.00002 1.81816 R11 2.06229 -0.00002 0.00002 -0.00006 -0.00004 2.06225 R12 2.06495 -0.00000 -0.00001 -0.00000 -0.00001 2.06494 R13 2.08266 0.00000 -0.00000 -0.00000 -0.00000 2.08266 A1 1.97846 -0.00003 0.00000 -0.00008 -0.00008 1.97838 A2 1.90951 -0.00000 -0.00007 -0.00000 -0.00008 1.90943 A3 1.90928 0.00003 -0.00007 0.00018 0.00011 1.90939 A4 1.92770 -0.00000 -0.00006 -0.00001 -0.00007 1.92763 A5 1.89285 -0.00027 0.00041 -0.00052 -0.00010 1.89274 A6 1.97684 0.00025 -0.00043 0.00041 -0.00002 1.97682 A7 1.90607 -0.00002 0.00021 -0.00027 -0.00006 1.90601 A8 1.89483 0.00004 -0.00017 0.00051 0.00033 1.89517 A9 1.86361 -0.00000 0.00007 -0.00015 -0.00009 1.86353 A10 1.88140 0.00000 -0.00006 0.00003 -0.00002 1.88138 A11 1.91652 0.00001 0.00002 0.00047 0.00049 1.91701 A12 1.91355 -0.00003 0.00008 -0.00077 -0.00069 1.91286 A13 1.94344 -0.00028 0.00035 -0.00035 0.00001 1.94344 A14 1.92549 0.00031 -0.00043 0.00065 0.00021 1.92571 A15 1.88357 0.00000 0.00003 -0.00004 -0.00001 1.88356 A16 1.90130 0.00001 0.00003 -0.00007 -0.00004 1.90126 A17 1.91247 -0.00004 0.00007 -0.00030 -0.00023 1.91224 A18 1.91000 0.00002 -0.00005 0.00010 0.00005 1.91005 A19 1.98720 0.00002 -0.00006 0.00023 0.00017 1.98737 A20 1.87951 0.00000 0.00002 -0.00002 -0.00000 1.87950 A21 1.89158 0.00000 -0.00000 -0.00003 -0.00003 1.89155 A22 1.87992 -0.00001 0.00002 0.00002 0.00004 1.87996 D1 3.05672 -0.00014 0.00062 -0.00079 -0.00017 3.05655 D2 0.96855 0.00005 0.00015 -0.00014 0.00001 0.96856 D3 -1.09685 0.00008 0.00005 0.00015 0.00020 -1.09665 D4 -1.09043 -0.00014 0.00048 -0.00062 -0.00014 -1.09056 D5 3.10459 0.00006 0.00001 0.00003 0.00004 3.10463 D6 1.03920 0.00009 -0.00009 0.00032 0.00023 1.03942 D7 3.07651 -0.00001 -0.00006 0.00011 0.00005 3.07656 D8 -1.14949 -0.00001 -0.00002 -0.00004 -0.00006 -1.14955 D9 0.95511 0.00000 -0.00007 0.00021 0.00014 0.95524 D10 0.94034 0.00000 0.00009 0.00004 0.00013 0.94047 D11 2.99753 -0.00000 0.00012 -0.00011 0.00002 2.99755 D12 -1.18106 0.00001 0.00008 0.00014 0.00021 -1.18085 D13 2.98452 0.00066 -0.00000 0.00000 -0.00000 2.98452 D14 -1.17864 0.00032 0.00041 -0.00012 0.00028 -1.17835 D15 0.88801 0.00031 0.00051 -0.00036 0.00015 0.88816 D16 -1.21850 0.00032 0.00060 -0.00081 -0.00021 -1.21871 D17 0.90153 -0.00002 0.00101 -0.00093 0.00008 0.90161 D18 2.96818 -0.00004 0.00111 -0.00116 -0.00005 2.96812 D19 0.80731 0.00033 0.00070 -0.00085 -0.00016 0.80716 D20 2.92735 -0.00002 0.00111 -0.00098 0.00013 2.92747 D21 -1.28919 -0.00003 0.00121 -0.00121 -0.00000 -1.28920 D22 3.00793 -0.00009 0.00155 0.00218 0.00373 3.01165 D23 0.90472 0.00007 0.00135 0.00179 0.00314 0.90786 D24 -1.18630 0.00005 0.00136 0.00164 0.00300 -1.18330 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003208 0.001800 NO RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-1.516302D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.234576 -0.570956 0.081896 2 6 0 0.229721 0.347925 1.114970 3 6 0 1.594207 -0.078871 1.630886 4 8 0 2.086427 0.961780 2.475456 5 1 0 2.893812 0.660810 2.903516 6 6 0 -1.588659 -0.286080 -0.379125 7 1 0 -1.847843 -0.964870 -1.193372 8 1 0 -2.294742 -0.460875 0.436307 9 1 0 -1.731666 0.748664 -0.730504 10 1 0 0.403282 -0.541520 -0.706926 11 1 0 1.506549 -1.025402 2.174325 12 1 0 2.275686 -0.237379 0.783403 13 1 0 -0.487903 0.332168 1.940021 14 1 0 0.295505 1.393060 0.770489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458478 0.000000 3 C 2.446624 1.519916 0.000000 4 O 3.669533 2.382246 1.427773 0.000000 5 H 4.389260 3.224000 1.963591 0.962127 0.000000 6 C 1.458504 2.437374 3.770108 4.817888 5.636034 7 H 2.093825 3.371668 4.539728 5.714084 6.473841 8 H 2.093325 2.736358 4.086180 5.037531 5.853750 9 H 2.154685 2.722757 4.162020 4.990134 5.882930 10 H 1.014874 2.034832 2.664153 3.901339 4.547926 11 H 2.759764 2.153729 1.094957 2.091849 2.302071 12 H 2.627699 2.153715 1.098983 2.082509 2.384052 13 H 2.081451 1.093591 2.144691 2.703752 3.531617 14 H 2.147675 1.102407 2.143243 2.510044 3.440522 6 7 8 9 10 6 C 0.000000 7 H 1.091298 0.000000 8 H 1.092719 1.763401 0.000000 9 H 1.102095 1.778748 1.772424 0.000000 10 H 2.034830 2.341670 2.931351 2.494621 0.000000 11 H 4.080075 4.753629 4.217726 4.698018 3.122970 12 H 4.035716 4.630375 4.589034 4.395801 2.412360 13 H 2.640518 3.653751 2.480875 2.975252 2.926409 14 H 2.773301 3.743064 3.202832 2.603392 2.436591 11 12 13 14 11 H 0.000000 12 H 1.774039 0.000000 13 H 2.423991 3.049519 0.000000 14 H 3.047350 2.565076 1.762676 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8638186 2.0664109 1.9639447 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6234843956 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.25D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000036 0.000043 0.000259 Rot= 1.000000 -0.000046 0.000057 0.000004 Ang= -0.01 deg. 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) = -249.778766860 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000315458 -0.000412776 0.000487527 2 6 0.000354498 0.000441481 -0.000497949 3 6 0.000283455 0.000297158 -0.000556079 4 8 -0.000311789 -0.000322790 0.000572271 5 1 0.000006453 0.000005212 0.000000695 6 6 -0.000018299 0.000002206 -0.000000898 7 1 0.000001604 0.000001620 -0.000001122 8 1 -0.000000115 -0.000001108 -0.000001052 9 1 0.000005123 -0.000001172 0.000001492 10 1 0.000002478 -0.000002416 -0.000002557 11 1 0.000001759 0.000002128 0.000001237 12 1 -0.000002433 -0.000007569 -0.000010583 13 1 -0.000013339 0.000000732 -0.000001490 14 1 0.000006064 -0.000002707 0.000008508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572271 RMS 0.000222744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667481 RMS 0.000144625 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 20 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.68D-07 DEPred=-1.52D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.85D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00203 0.00367 0.00428 0.01905 0.02710 Eigenvalues --- 0.04788 0.05370 0.05769 0.07222 0.07654 Eigenvalues --- 0.09078 0.10710 0.11538 0.12009 0.14269 Eigenvalues --- 0.15525 0.16254 0.16543 0.17323 0.21463 Eigenvalues --- 0.25743 0.26865 0.29761 0.32202 0.33441 Eigenvalues --- 0.33570 0.34316 0.34639 0.34961 0.35417 Eigenvalues --- 0.36306 0.38828 0.41407 0.45775 0.55320 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.88626957D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42470 -0.42252 -0.00218 Iteration 1 RMS(Cart)= 0.00033483 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75612 0.00002 -0.00002 0.00007 0.00004 2.75617 R2 2.75617 0.00001 0.00006 -0.00002 0.00003 2.75621 R3 1.91783 0.00000 0.00002 -0.00001 0.00001 1.91784 R4 2.87223 -0.00001 0.00002 -0.00006 -0.00004 2.87219 R5 2.06659 0.00001 0.00000 0.00002 0.00002 2.06661 R6 2.08325 -0.00000 0.00002 -0.00003 -0.00001 2.08324 R7 2.69810 0.00000 0.00007 -0.00007 -0.00000 2.69809 R8 2.06917 -0.00000 0.00004 -0.00003 0.00001 2.06918 R9 2.07678 0.00001 -0.00003 0.00005 0.00002 2.07680 R10 1.81816 0.00000 -0.00001 0.00002 0.00001 1.81816 R11 2.06225 -0.00000 -0.00002 0.00001 -0.00000 2.06225 R12 2.06494 -0.00000 -0.00001 0.00000 -0.00000 2.06494 R13 2.08266 -0.00000 -0.00000 -0.00000 -0.00001 2.08265 A1 1.97838 -0.00001 -0.00004 -0.00000 -0.00004 1.97834 A2 1.90943 0.00000 -0.00004 0.00005 0.00001 1.90944 A3 1.90939 0.00000 0.00005 -0.00004 0.00001 1.90940 A4 1.92763 0.00001 -0.00003 0.00009 0.00006 1.92768 A5 1.89274 -0.00027 -0.00003 -0.00004 -0.00007 1.89267 A6 1.97682 0.00026 -0.00002 0.00005 0.00002 1.97684 A7 1.90601 -0.00001 -0.00002 0.00013 0.00012 1.90613 A8 1.89517 0.00000 0.00014 -0.00022 -0.00009 1.89508 A9 1.86353 0.00000 -0.00003 0.00000 -0.00003 1.86349 A10 1.88138 0.00001 -0.00001 0.00007 0.00006 1.88143 A11 1.91701 -0.00006 0.00021 -0.00018 0.00003 1.91704 A12 1.91286 0.00005 -0.00029 0.00019 -0.00010 1.91276 A13 1.94344 -0.00027 0.00001 -0.00006 -0.00005 1.94339 A14 1.92571 0.00027 0.00008 0.00002 0.00009 1.92580 A15 1.88356 0.00000 -0.00000 -0.00003 -0.00003 1.88353 A16 1.90126 0.00001 -0.00002 0.00005 0.00003 1.90129 A17 1.91224 0.00000 -0.00010 0.00008 -0.00001 1.91223 A18 1.91005 0.00000 0.00002 -0.00000 0.00002 1.91007 A19 1.98737 -0.00001 0.00007 -0.00011 -0.00004 1.98733 A20 1.87950 0.00000 -0.00000 0.00002 0.00001 1.87952 A21 1.89155 0.00000 -0.00001 0.00001 -0.00000 1.89155 A22 1.87996 0.00000 0.00002 0.00001 0.00002 1.87999 D1 3.05655 -0.00012 -0.00005 0.00020 0.00015 3.05670 D2 0.96856 0.00006 0.00001 0.00001 0.00002 0.96858 D3 -1.09665 0.00007 0.00009 0.00001 0.00010 -1.09655 D4 -1.09056 -0.00012 -0.00004 0.00019 0.00015 -1.09042 D5 3.10463 0.00006 0.00002 -0.00000 0.00002 3.10464 D6 1.03942 0.00007 0.00009 -0.00000 0.00009 1.03952 D7 3.07656 -0.00000 0.00002 -0.00020 -0.00018 3.07638 D8 -1.14955 -0.00000 -0.00003 -0.00013 -0.00016 -1.14971 D9 0.95524 -0.00000 0.00006 -0.00020 -0.00014 0.95510 D10 0.94047 -0.00000 0.00006 -0.00024 -0.00018 0.94029 D11 2.99755 -0.00000 0.00001 -0.00017 -0.00016 2.99739 D12 -1.18085 0.00000 0.00009 -0.00023 -0.00014 -1.18099 D13 2.98452 0.00067 -0.00000 0.00000 -0.00000 2.98451 D14 -1.17835 0.00031 0.00013 -0.00014 -0.00001 -1.17836 D15 0.88816 0.00031 0.00008 -0.00017 -0.00009 0.88807 D16 -1.21871 0.00033 -0.00007 0.00009 0.00002 -1.21869 D17 0.90161 -0.00003 0.00006 -0.00005 0.00001 0.90162 D18 2.96812 -0.00003 0.00001 -0.00008 -0.00007 2.96805 D19 0.80716 0.00033 -0.00004 0.00004 -0.00001 0.80715 D20 2.92747 -0.00003 0.00009 -0.00010 -0.00002 2.92746 D21 -1.28920 -0.00003 0.00004 -0.00013 -0.00010 -1.28929 D22 3.01165 -0.00015 0.00163 -0.00009 0.00154 3.01320 D23 0.90786 0.00008 0.00137 0.00013 0.00150 0.90936 D24 -1.18330 0.00008 0.00132 0.00020 0.00151 -1.18179 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001498 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-1.222274D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4585 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4585 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0149 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5199 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0936 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1024 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4278 -DE/DX = 0.0 ! ! R8 R(3,11) 1.095 -DE/DX = 0.0 ! ! R9 R(3,12) 1.099 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9621 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0927 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1021 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3527 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4021 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.4 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.4449 -DE/DX = 0.0 ! ! A5 A(1,2,13) 108.446 -DE/DX = -0.0003 ! ! A6 A(1,2,14) 113.2632 -DE/DX = 0.0003 ! ! A7 A(3,2,13) 109.2064 -DE/DX = 0.0 ! ! A8 A(3,2,14) 108.585 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.7722 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.795 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.8364 -DE/DX = -0.0001 ! ! A12 A(2,3,12) 109.5987 -DE/DX = 0.0 ! ! A13 A(4,3,11) 111.3509 -DE/DX = -0.0003 ! ! A14 A(4,3,12) 110.3349 -DE/DX = 0.0003 ! ! A15 A(11,3,12) 107.9203 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.9339 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5635 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.4378 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.868 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.6877 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3781 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.7139 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 175.1274 -DE/DX = -0.0001 ! ! D2 D(6,1,2,13) 55.4943 -DE/DX = 0.0001 ! ! D3 D(6,1,2,14) -62.8332 -DE/DX = 0.0001 ! ! D4 D(10,1,2,3) -62.4847 -DE/DX = -0.0001 ! ! D5 D(10,1,2,13) 177.8821 -DE/DX = 0.0001 ! ! D6 D(10,1,2,14) 59.5546 -DE/DX = 0.0001 ! ! D7 D(2,1,6,7) 176.274 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.8643 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.7314 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 53.885 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 171.7467 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -67.6576 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 171.0001 -DE/DX = 0.0007 ! ! D14 D(1,2,3,11) -67.5146 -DE/DX = 0.0003 ! ! D15 D(1,2,3,12) 50.8878 -DE/DX = 0.0003 ! ! D16 D(13,2,3,4) -69.8267 -DE/DX = 0.0003 ! ! D17 D(13,2,3,11) 51.6586 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) 170.061 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) 46.2467 -DE/DX = 0.0003 ! ! D20 D(14,2,3,11) 167.732 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) -73.8656 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 172.5551 -DE/DX = -0.0001 ! ! D23 D(11,3,4,5) 52.0166 -DE/DX = 0.0001 ! ! D24 D(12,3,4,5) -67.7982 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02236722 RMS(Int)= 0.01634046 Iteration 2 RMS(Cart)= 0.00040537 RMS(Int)= 0.01633832 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.01633832 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01633832 Iteration 1 RMS(Cart)= 0.01427555 RMS(Int)= 0.01043147 Iteration 2 RMS(Cart)= 0.00911647 RMS(Int)= 0.01157325 Iteration 3 RMS(Cart)= 0.00582225 RMS(Int)= 0.01327615 Iteration 4 RMS(Cart)= 0.00371874 RMS(Int)= 0.01462853 Iteration 5 RMS(Cart)= 0.00237538 RMS(Int)= 0.01557134 Iteration 6 RMS(Cart)= 0.00151739 RMS(Int)= 0.01619990 Iteration 7 RMS(Cart)= 0.00096935 RMS(Int)= 0.01661088 Iteration 8 RMS(Cart)= 0.00061926 RMS(Int)= 0.01687697 Iteration 9 RMS(Cart)= 0.00039561 RMS(Int)= 0.01704834 Iteration 10 RMS(Cart)= 0.00025274 RMS(Int)= 0.01715837 Iteration 11 RMS(Cart)= 0.00016147 RMS(Int)= 0.01722888 Iteration 12 RMS(Cart)= 0.00010316 RMS(Int)= 0.01727401 Iteration 13 RMS(Cart)= 0.00006590 RMS(Int)= 0.01730288 Iteration 14 RMS(Cart)= 0.00004210 RMS(Int)= 0.01732134 Iteration 15 RMS(Cart)= 0.00002690 RMS(Int)= 0.01733314 Iteration 16 RMS(Cart)= 0.00001718 RMS(Int)= 0.01734068 Iteration 17 RMS(Cart)= 0.00001098 RMS(Int)= 0.01734550 Iteration 18 RMS(Cart)= 0.00000701 RMS(Int)= 0.01734858 Iteration 19 RMS(Cart)= 0.00000448 RMS(Int)= 0.01735054 Iteration 20 RMS(Cart)= 0.00000286 RMS(Int)= 0.01735180 Iteration 21 RMS(Cart)= 0.00000183 RMS(Int)= 0.01735260 Iteration 22 RMS(Cart)= 0.00000117 RMS(Int)= 0.01735312 Iteration 23 RMS(Cart)= 0.00000075 RMS(Int)= 0.01735344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.231851 -0.569044 0.080327 2 6 0 0.260803 0.387799 1.064898 3 6 0 1.618573 -0.048157 1.590740 4 8 0 2.048803 0.922290 2.546545 5 1 0 2.831676 0.591078 2.997430 6 6 0 -1.597106 -0.298593 -0.355918 7 1 0 -1.878555 -1.007464 -1.136587 8 1 0 -2.281975 -0.440226 0.483797 9 1 0 -1.747517 0.722354 -0.742943 10 1 0 0.385243 -0.571623 -0.725478 11 1 0 1.509167 -1.004305 2.113083 12 1 0 2.321363 -0.195605 0.758750 13 1 0 -0.464779 0.349341 1.882256 14 1 0 0.325954 1.440611 0.744445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458643 0.000000 3 C 2.444738 1.519904 0.000000 4 O 3.675281 2.382834 1.428435 0.000000 5 H 4.386408 3.222636 1.964437 0.962231 0.000000 6 C 1.458552 2.437556 3.767332 4.817416 5.625883 7 H 2.093973 3.371965 4.537454 5.719576 6.467743 8 H 2.093415 2.736608 4.073489 4.986683 5.790627 9 H 2.154699 2.722787 4.167773 5.027201 5.914104 10 H 1.014955 2.035049 2.675816 3.962997 4.604015 11 H 2.711585 2.143608 1.095002 2.047160 2.253075 12 H 2.668074 2.163329 1.099028 2.126074 2.427133 13 H 2.035838 1.093628 2.140874 2.662263 3.488361 14 H 2.188816 1.102428 2.145579 2.546454 3.475095 6 7 8 9 10 6 C 0.000000 7 H 1.091401 0.000000 8 H 1.092806 1.763562 0.000000 9 H 1.102155 1.778875 1.772605 0.000000 10 H 2.034903 2.341740 2.931495 2.494664 0.000000 11 H 4.030251 4.694360 4.164794 4.663071 3.083480 12 H 4.075229 4.678753 4.618025 4.433229 2.468377 13 H 2.590638 3.599041 2.425140 2.945544 2.893266 14 H 2.816698 3.793575 3.225954 2.650943 2.492644 11 12 13 14 11 H 0.000000 12 H 1.774226 0.000000 13 H 2.404600 3.053165 0.000000 14 H 3.041509 2.580516 1.763730 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8109345 2.0677271 1.9618520 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6086890437 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.41D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.003458 0.022138 0.003517 Rot= 0.999962 -0.007508 0.000743 -0.004274 Ang= -0.99 deg. 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) = -249.777327582 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003876862 0.004212933 -0.004915944 2 6 -0.003629903 -0.005684631 0.006874263 3 6 -0.005909312 -0.006602691 0.010251680 4 8 0.003603690 0.004321132 -0.005491569 5 1 -0.000039967 0.000131048 -0.000463905 6 6 -0.000272727 0.000558301 -0.000593984 7 1 0.000071664 -0.000001541 0.000086776 8 1 0.000080684 0.000001124 0.000109085 9 1 -0.000130119 -0.000349774 0.000021508 10 1 -0.000414022 -0.000616578 -0.001175381 11 1 -0.000775388 -0.002990047 -0.004944593 12 1 0.002378248 0.004571012 0.001740714 13 1 0.002571552 0.004039290 0.003263014 14 1 -0.001411263 -0.001589578 -0.004761664 ------------------------------------------------------------------- Cartesian Forces: Max 0.010251680 RMS 0.003527228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007290035 RMS 0.002118295 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 21 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00203 0.00367 0.00428 0.01902 0.02710 Eigenvalues --- 0.04815 0.05265 0.05886 0.07224 0.07654 Eigenvalues --- 0.09055 0.10763 0.11506 0.12013 0.14288 Eigenvalues --- 0.15528 0.16264 0.16535 0.17321 0.21359 Eigenvalues --- 0.25731 0.26885 0.29762 0.32192 0.33434 Eigenvalues --- 0.33564 0.34318 0.34645 0.34963 0.35409 Eigenvalues --- 0.36301 0.38759 0.41461 0.45773 0.55321 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.68963699D-03 EMin= 2.03374963D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03483872 RMS(Int)= 0.00121867 Iteration 2 RMS(Cart)= 0.00115876 RMS(Int)= 0.00027647 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00027647 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75644 0.00079 0.00000 0.00086 0.00086 2.75729 R2 2.75626 0.00039 0.00000 0.00054 0.00054 2.75681 R3 1.91799 0.00068 0.00000 0.00021 0.00021 1.91820 R4 2.87220 -0.00012 0.00000 -0.00278 -0.00278 2.86942 R5 2.06666 0.00059 0.00000 0.00049 0.00049 2.06715 R6 2.08329 -0.00022 0.00000 -0.00010 -0.00010 2.08319 R7 2.69935 0.00011 0.00000 -0.00159 -0.00159 2.69776 R8 2.06925 0.00033 0.00000 0.00016 0.00016 2.06942 R9 2.07686 -0.00041 0.00000 0.00057 0.00057 2.07744 R10 1.81835 -0.00030 0.00000 -0.00020 -0.00020 1.81815 R11 2.06245 -0.00008 0.00000 -0.00019 -0.00019 2.06226 R12 2.06510 0.00003 0.00000 -0.00015 -0.00015 2.06496 R13 2.08277 -0.00031 0.00000 -0.00026 -0.00026 2.08252 A1 1.97838 -0.00021 0.00000 -0.00174 -0.00174 1.97664 A2 1.90944 0.00106 0.00000 0.00316 0.00316 1.91260 A3 1.90935 -0.00071 0.00000 -0.00183 -0.00183 1.90752 A4 1.92526 0.00070 0.00000 0.00554 0.00508 1.93034 A5 1.83105 0.00535 0.00000 0.05283 0.05297 1.88402 A6 2.03780 -0.00564 0.00000 -0.05283 -0.05264 1.98516 A7 1.90078 -0.00280 0.00000 -0.00691 -0.00750 1.89328 A8 1.89832 0.00260 0.00000 0.00651 0.00605 1.90437 A9 1.86507 -0.00022 0.00000 -0.00222 -0.00162 1.86344 A10 1.88146 -0.00023 0.00000 0.00081 0.00021 1.88167 A11 1.90312 -0.00122 0.00000 0.00270 0.00221 1.90533 A12 1.92605 0.00129 0.00000 -0.00478 -0.00535 1.92070 A13 1.87982 0.00566 0.00000 0.05660 0.05654 1.93636 A14 1.98788 -0.00520 0.00000 -0.05305 -0.05318 1.93469 A15 1.88374 -0.00011 0.00000 0.00094 0.00141 1.88515 A16 1.90153 -0.00026 0.00000 0.00001 0.00001 1.90154 A17 1.91228 -0.00014 0.00000 -0.00024 -0.00024 1.91204 A18 1.91003 -0.00023 0.00000 -0.00023 -0.00023 1.90980 A19 1.98726 0.00036 0.00000 0.00029 0.00029 1.98756 A20 1.87951 0.00009 0.00000 0.00024 0.00024 1.87976 A21 1.89155 -0.00007 0.00000 -0.00016 -0.00016 1.89139 A22 1.88006 -0.00002 0.00000 0.00010 0.00010 1.88016 D1 3.02604 0.00023 0.00000 0.02328 0.02333 3.04937 D2 0.98163 0.00022 0.00000 -0.00050 -0.00102 0.98061 D3 -1.07892 -0.00010 0.00000 -0.00526 -0.00479 -1.08371 D4 -1.12111 -0.00005 0.00000 0.02204 0.02208 -1.09903 D5 3.11766 -0.00006 0.00000 -0.00175 -0.00226 3.11540 D6 1.05711 -0.00038 0.00000 -0.00650 -0.00604 1.05108 D7 3.07638 0.00045 0.00000 0.00160 0.00160 3.07798 D8 -1.14971 0.00034 0.00000 0.00162 0.00162 -1.14809 D9 0.95512 0.00039 0.00000 0.00178 0.00178 0.95690 D10 0.94030 -0.00025 0.00000 0.00008 0.00008 0.94037 D11 2.99739 -0.00036 0.00000 0.00009 0.00009 2.99748 D12 -1.18097 -0.00031 0.00000 0.00026 0.00026 -1.18071 D13 3.14159 -0.00729 0.00000 0.00000 -0.00000 3.14159 D14 -1.10547 -0.00136 0.00000 0.06891 0.06892 -1.03655 D15 0.96075 -0.00147 0.00000 0.06886 0.06881 1.02956 D16 -1.14089 -0.00209 0.00000 0.06243 0.06240 -1.07848 D17 0.89524 0.00384 0.00000 0.13134 0.13132 1.02656 D18 2.96146 0.00373 0.00000 0.13129 0.13121 3.09267 D19 0.88569 -0.00245 0.00000 0.05958 0.05966 0.94535 D20 2.92182 0.00347 0.00000 0.12849 0.12858 3.05039 D21 -1.29515 0.00337 0.00000 0.12844 0.12847 -1.16668 D22 2.97721 0.00135 0.00000 0.05723 0.05719 3.03440 D23 0.92596 -0.00009 0.00000 0.02373 0.02298 0.94894 D24 -1.16258 -0.00064 0.00000 0.01628 0.01706 -1.14552 Item Value Threshold Converged? Maximum Force 0.003553 0.000450 NO RMS Force 0.001424 0.000300 NO Maximum Displacement 0.128262 0.001800 NO RMS Displacement 0.034850 0.001200 NO Predicted change in Energy=-1.481029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.241278 -0.582450 0.092984 2 6 0 0.250959 0.370764 1.081948 3 6 0 1.610175 -0.057322 1.606270 4 8 0 2.033607 0.912184 2.564808 5 1 0 2.847384 0.608054 2.978276 6 6 0 -1.597585 -0.293644 -0.360040 7 1 0 -1.879983 -1.001013 -1.141591 8 1 0 -2.293872 -0.422579 0.472196 9 1 0 -1.728913 0.727833 -0.752194 10 1 0 0.383655 -0.596205 -0.706786 11 1 0 1.523136 -1.048330 2.064032 12 1 0 2.328776 -0.127731 0.777303 13 1 0 -0.454612 0.383896 1.917763 14 1 0 0.318351 1.404996 0.706374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459097 0.000000 3 C 2.448198 1.518433 0.000000 4 O 3.676812 2.381143 1.427596 0.000000 5 H 4.391132 3.223941 1.963622 0.962125 0.000000 6 C 1.458838 2.436776 3.769874 4.816047 5.631622 7 H 2.093973 3.371470 4.541200 5.719606 6.473824 8 H 2.093443 2.734475 4.081803 4.988756 5.811640 9 H 2.155047 2.722401 4.162731 5.019267 5.905357 10 H 1.015068 2.037697 2.673009 3.962437 4.593461 11 H 2.686117 2.144003 1.095088 2.086857 2.309347 12 H 2.698191 2.158386 1.099332 2.088952 2.377944 13 H 2.075851 1.093887 2.134255 2.624688 3.475358 14 H 2.153921 1.102377 2.148719 2.576575 3.491799 6 7 8 9 10 6 C 0.000000 7 H 1.091303 0.000000 8 H 1.092729 1.763575 0.000000 9 H 1.102020 1.778584 1.772500 0.000000 10 H 2.033984 2.340295 2.930751 2.493609 0.000000 11 H 4.023005 4.675411 4.182709 4.654213 3.029895 12 H 4.091135 4.707274 4.642079 4.419976 2.491081 13 H 2.637012 3.648192 2.474459 2.978390 2.924303 14 H 2.773703 3.746536 3.196652 2.603317 2.450733 11 12 13 14 11 H 0.000000 12 H 1.775451 0.000000 13 H 2.446252 3.051173 0.000000 14 H 3.051810 2.529049 1.762833 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8108865 2.0677695 1.9609646 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6027746725 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.14D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.006197 -0.008777 0.013071 Rot= 0.999999 -0.000586 0.001479 0.000406 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.778810368 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000566008 0.000705881 -0.000537848 2 6 -0.000945838 -0.000521766 0.001031432 3 6 -0.000269767 -0.001300047 0.000945156 4 8 0.000308926 0.000570746 -0.000764407 5 1 0.000022731 0.000039742 -0.000157149 6 6 0.000009656 0.000072389 -0.000116931 7 1 0.000005525 -0.000013133 0.000012290 8 1 0.000033645 0.000003151 0.000004173 9 1 -0.000034417 -0.000020903 0.000000906 10 1 0.000008017 0.000026038 -0.000011487 11 1 0.000093415 -0.000249177 -0.000361985 12 1 0.000131406 0.000508681 0.000348769 13 1 0.000198141 0.000424969 0.000149857 14 1 -0.000127448 -0.000246571 -0.000542776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300047 RMS 0.000443568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001100517 RMS 0.000285087 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 21 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.48D-03 DEPred=-1.48D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 1.9224D+00 9.5539D-01 Trust test= 1.00D+00 RLast= 3.18D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00367 0.00428 0.01925 0.02716 Eigenvalues --- 0.04797 0.05337 0.05799 0.07223 0.07656 Eigenvalues --- 0.09087 0.10665 0.11458 0.11985 0.14278 Eigenvalues --- 0.15525 0.16259 0.16542 0.17317 0.21443 Eigenvalues --- 0.25722 0.26873 0.29778 0.32200 0.33440 Eigenvalues --- 0.33572 0.34316 0.34638 0.34961 0.35414 Eigenvalues --- 0.36313 0.38815 0.41434 0.45775 0.55318 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37551393D-05 EMin= 2.03490061D-03 Quartic linear search produced a step of 0.11486. Iteration 1 RMS(Cart)= 0.01090435 RMS(Int)= 0.00022009 Iteration 2 RMS(Cart)= 0.00020804 RMS(Int)= 0.00003621 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003621 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75729 -0.00026 0.00010 -0.00050 -0.00040 2.75689 R2 2.75681 0.00003 0.00006 0.00003 0.00009 2.75689 R3 1.91820 0.00001 0.00002 -0.00005 -0.00003 1.91817 R4 2.86942 0.00038 -0.00032 0.00164 0.00132 2.87074 R5 2.06715 -0.00001 0.00006 -0.00029 -0.00023 2.06692 R6 2.08319 -0.00005 -0.00001 -0.00021 -0.00022 2.08297 R7 2.69776 -0.00011 -0.00018 0.00008 -0.00010 2.69766 R8 2.06942 0.00007 0.00002 0.00015 0.00017 2.06959 R9 2.07744 -0.00021 0.00007 -0.00070 -0.00063 2.07680 R10 1.81815 -0.00006 -0.00002 0.00002 -0.00000 1.81815 R11 2.06226 -0.00000 -0.00002 0.00003 0.00001 2.06227 R12 2.06496 -0.00002 -0.00002 -0.00009 -0.00011 2.06485 R13 2.08252 -0.00002 -0.00003 0.00003 0.00000 2.08252 A1 1.97664 0.00010 -0.00020 0.00020 -0.00000 1.97664 A2 1.91260 -0.00003 0.00036 -0.00190 -0.00154 1.91107 A3 1.90752 -0.00005 -0.00021 -0.00027 -0.00048 1.90704 A4 1.93034 -0.00014 0.00058 -0.00147 -0.00095 1.92939 A5 1.88402 0.00065 0.00608 0.00003 0.00614 1.89016 A6 1.98516 -0.00067 -0.00605 -0.00065 -0.00667 1.97849 A7 1.89328 -0.00005 -0.00086 0.00244 0.00151 1.89479 A8 1.90437 0.00027 0.00069 -0.00087 -0.00025 1.90412 A9 1.86344 -0.00004 -0.00019 0.00079 0.00068 1.86412 A10 1.88167 -0.00033 0.00002 -0.00158 -0.00164 1.88003 A11 1.90533 0.00023 0.00025 0.00272 0.00292 1.90824 A12 1.92070 0.00011 -0.00061 -0.00088 -0.00157 1.91912 A13 1.93636 0.00064 0.00649 -0.00134 0.00514 1.94151 A14 1.93469 -0.00057 -0.00611 0.00038 -0.00576 1.92894 A15 1.88515 -0.00005 0.00016 0.00075 0.00097 1.88612 A16 1.90154 -0.00010 0.00000 -0.00036 -0.00036 1.90118 A17 1.91204 -0.00002 -0.00003 -0.00001 -0.00004 1.91200 A18 1.90980 -0.00005 -0.00003 -0.00029 -0.00032 1.90948 A19 1.98756 0.00007 0.00003 0.00013 0.00016 1.98772 A20 1.87976 0.00002 0.00003 -0.00001 0.00002 1.87978 A21 1.89139 -0.00001 -0.00002 0.00014 0.00012 1.89151 A22 1.88016 -0.00001 0.00001 0.00003 0.00005 1.88021 D1 3.04937 0.00020 0.00268 0.00782 0.01050 3.05987 D2 0.98061 -0.00006 -0.00012 0.00568 0.00550 0.98611 D3 -1.08371 -0.00005 -0.00055 0.00506 0.00458 -1.07913 D4 -1.09903 0.00018 0.00254 0.00622 0.00876 -1.09027 D5 3.11540 -0.00008 -0.00026 0.00408 0.00375 3.11915 D6 1.05108 -0.00007 -0.00069 0.00346 0.00283 1.05391 D7 3.07798 0.00002 0.00018 -0.00021 -0.00003 3.07796 D8 -1.14809 -0.00001 0.00019 -0.00040 -0.00021 -1.14830 D9 0.95690 -0.00001 0.00020 -0.00048 -0.00027 0.95663 D10 0.94037 0.00003 0.00001 0.00229 0.00230 0.94267 D11 2.99748 0.00000 0.00001 0.00211 0.00212 2.99960 D12 -1.18071 0.00000 0.00003 0.00203 0.00206 -1.17865 D13 3.14159 -0.00110 -0.00000 0.00000 0.00000 3.14159 D14 -1.03655 -0.00040 0.00792 -0.00099 0.00693 -1.02962 D15 1.02956 -0.00026 0.00790 0.00104 0.00894 1.03849 D16 -1.07848 -0.00041 0.00717 0.00067 0.00784 -1.07065 D17 1.02656 0.00029 0.01508 -0.00032 0.01476 1.04133 D18 3.09267 0.00042 0.01507 0.00171 0.01677 3.10944 D19 0.94535 -0.00034 0.00685 0.00247 0.00934 0.95469 D20 3.05039 0.00036 0.01477 0.00149 0.01627 3.06666 D21 -1.16668 0.00050 0.01476 0.00352 0.01827 -1.14841 D22 3.03440 0.00037 0.00657 0.03579 0.04235 3.07675 D23 0.94894 -0.00007 0.00264 0.03424 0.03678 0.98573 D24 -1.14552 -0.00005 0.00196 0.03394 0.03600 -1.10953 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.041235 0.001800 NO RMS Displacement 0.010904 0.001200 NO Predicted change in Energy=-2.281433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.244496 -0.585787 0.098183 2 6 0 0.245997 0.365952 1.089121 3 6 0 1.607162 -0.061543 1.610884 4 8 0 2.028010 0.907004 2.571446 5 1 0 2.862600 0.622556 2.956455 6 6 0 -1.596621 -0.291033 -0.363577 7 1 0 -1.877441 -0.997850 -1.146200 8 1 0 -2.298404 -0.416138 0.464542 9 1 0 -1.720922 0.730712 -0.757321 10 1 0 0.385336 -0.601007 -0.697689 11 1 0 1.526936 -1.057081 2.060202 12 1 0 2.325770 -0.118905 0.781361 13 1 0 -0.457895 0.383638 1.926108 14 1 0 0.313770 1.397939 0.707830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458886 0.000000 3 C 2.447801 1.519131 0.000000 4 O 3.675559 2.380251 1.427542 0.000000 5 H 4.391338 3.224809 1.963333 0.962124 0.000000 6 C 1.458885 2.436638 3.770330 4.815351 5.633996 7 H 2.093991 3.371292 4.540996 5.718559 6.474989 8 H 2.093213 2.734180 4.085741 4.990752 5.824472 9 H 2.155201 2.722346 4.160794 5.016598 5.900212 10 H 1.015053 2.036447 2.667094 3.957237 4.581126 11 H 2.685071 2.146817 1.095179 2.090472 2.325606 12 H 2.700180 2.157605 1.098998 2.084600 2.359870 13 H 2.080056 1.093766 2.135887 2.621087 3.484879 14 H 2.149069 1.102259 2.149060 2.579284 3.486269 6 7 8 9 10 6 C 0.000000 7 H 1.091306 0.000000 8 H 1.092672 1.763545 0.000000 9 H 1.102020 1.778667 1.772484 0.000000 10 H 2.033684 2.340686 2.930431 2.492661 0.000000 11 H 4.027176 4.676998 4.194063 4.656524 3.019473 12 H 4.089702 4.706912 4.644535 4.411928 2.487025 13 H 2.644718 3.655502 2.482597 2.986048 2.926581 14 H 2.765887 3.738802 3.189595 2.594576 2.444666 11 12 13 14 11 H 0.000000 12 H 1.775878 0.000000 13 H 2.456259 3.051522 0.000000 14 H 3.054146 2.520787 1.763087 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8169769 2.0684586 1.9611963 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6128028152 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.07D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.002045 -0.002162 0.004311 Rot= 1.000000 -0.000401 0.000596 0.000206 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.778833813 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000112135 0.000261635 -0.000272736 2 6 -0.000156366 -0.000314882 0.000285929 3 6 -0.000192491 -0.000183156 0.000206659 4 8 0.000170391 0.000202636 -0.000228964 5 1 0.000004047 0.000023066 -0.000005772 6 6 0.000033914 -0.000033575 -0.000027176 7 1 -0.000003927 0.000000191 0.000008105 8 1 -0.000012997 0.000007730 0.000005841 9 1 -0.000006656 0.000011732 0.000004681 10 1 0.000012037 -0.000014606 -0.000004212 11 1 0.000020179 0.000009858 0.000007527 12 1 0.000003930 -0.000012223 0.000005771 13 1 -0.000003397 0.000017659 -0.000001694 14 1 0.000019202 0.000023936 0.000016041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314882 RMS 0.000119861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353133 RMS 0.000078613 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 21 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.34D-05 DEPred=-2.28D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.91D-02 DXNew= 1.9224D+00 2.3729D-01 Trust test= 1.03D+00 RLast= 7.91D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00195 0.00367 0.00425 0.01936 0.02716 Eigenvalues --- 0.04808 0.05341 0.05811 0.07222 0.07658 Eigenvalues --- 0.09085 0.10757 0.11495 0.11975 0.14281 Eigenvalues --- 0.15525 0.16252 0.16543 0.17324 0.21504 Eigenvalues --- 0.25737 0.26850 0.29803 0.32207 0.33441 Eigenvalues --- 0.33571 0.34316 0.34644 0.34961 0.35419 Eigenvalues --- 0.36323 0.38821 0.41454 0.45775 0.55316 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.27173680D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10684 -0.10684 Iteration 1 RMS(Cart)= 0.00139603 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75689 -0.00000 -0.00004 -0.00004 -0.00009 2.75681 R2 2.75689 -0.00001 0.00001 -0.00007 -0.00006 2.75684 R3 1.91817 0.00001 -0.00000 0.00002 0.00002 1.91819 R4 2.87074 -0.00001 0.00014 -0.00021 -0.00007 2.87067 R5 2.06692 0.00000 -0.00002 0.00005 0.00002 2.06694 R6 2.08297 0.00002 -0.00002 0.00009 0.00007 2.08303 R7 2.69766 0.00005 -0.00001 0.00019 0.00018 2.69784 R8 2.06959 -0.00001 0.00002 -0.00002 -0.00001 2.06958 R9 2.07680 -0.00000 -0.00007 0.00005 -0.00002 2.07678 R10 1.81815 -0.00001 -0.00000 -0.00001 -0.00001 1.81814 R11 2.06227 -0.00001 0.00000 -0.00002 -0.00002 2.06225 R12 2.06485 0.00001 -0.00001 0.00005 0.00004 2.06489 R13 2.08252 0.00001 0.00000 0.00003 0.00003 2.08255 A1 1.97664 0.00003 -0.00000 0.00012 0.00012 1.97676 A2 1.91107 -0.00000 -0.00016 0.00021 0.00005 1.91111 A3 1.90704 -0.00001 -0.00005 0.00015 0.00010 1.90714 A4 1.92939 0.00008 -0.00010 0.00043 0.00033 1.92972 A5 1.89016 0.00012 0.00066 -0.00056 0.00010 1.89026 A6 1.97849 -0.00014 -0.00071 0.00071 -0.00001 1.97848 A7 1.89479 0.00001 0.00016 0.00002 0.00018 1.89497 A8 1.90412 -0.00006 -0.00003 -0.00037 -0.00040 1.90372 A9 1.86412 0.00000 0.00007 -0.00028 -0.00021 1.86391 A10 1.88003 -0.00003 -0.00018 0.00003 -0.00015 1.87988 A11 1.90824 0.00007 0.00031 -0.00001 0.00030 1.90854 A12 1.91912 -0.00002 -0.00017 0.00018 0.00002 1.91914 A13 1.94151 0.00013 0.00055 -0.00069 -0.00014 1.94137 A14 1.92894 -0.00013 -0.00061 0.00066 0.00005 1.92899 A15 1.88612 -0.00001 0.00010 -0.00017 -0.00007 1.88605 A16 1.90118 0.00003 -0.00004 0.00016 0.00012 1.90129 A17 1.91200 0.00001 -0.00000 0.00003 0.00002 1.91203 A18 1.90948 0.00001 -0.00003 0.00007 0.00003 1.90952 A19 1.98772 0.00000 0.00002 0.00001 0.00003 1.98775 A20 1.87978 -0.00001 0.00000 -0.00003 -0.00003 1.87974 A21 1.89151 0.00000 0.00001 0.00004 0.00005 1.89156 A22 1.88021 -0.00001 0.00000 -0.00011 -0.00011 1.88010 D1 3.05987 0.00009 0.00112 0.00024 0.00136 3.06123 D2 0.98611 -0.00004 0.00059 0.00030 0.00089 0.98700 D3 -1.07913 -0.00004 0.00049 0.00059 0.00108 -1.07805 D4 -1.09027 0.00009 0.00094 0.00067 0.00161 -1.08867 D5 3.11915 -0.00003 0.00040 0.00073 0.00113 3.12028 D6 1.05391 -0.00003 0.00030 0.00102 0.00133 1.05523 D7 3.07796 0.00001 -0.00000 0.00040 0.00039 3.07835 D8 -1.14830 0.00001 -0.00002 0.00041 0.00039 -1.14791 D9 0.95663 0.00000 -0.00003 0.00032 0.00029 0.95692 D10 0.94267 -0.00000 0.00025 -0.00006 0.00018 0.94286 D11 2.99960 -0.00000 0.00023 -0.00005 0.00018 2.99978 D12 -1.17865 -0.00001 0.00022 -0.00014 0.00008 -1.17857 D13 3.14159 -0.00035 0.00000 0.00000 0.00000 3.14159 D14 -1.02962 -0.00017 0.00074 -0.00082 -0.00008 -1.02970 D15 1.03849 -0.00016 0.00095 -0.00093 0.00002 1.03852 D16 -1.07065 -0.00016 0.00084 -0.00041 0.00043 -1.07022 D17 1.04133 0.00002 0.00158 -0.00123 0.00034 1.04167 D18 3.10944 0.00003 0.00179 -0.00134 0.00045 3.10989 D19 0.95469 -0.00019 0.00100 -0.00093 0.00006 0.95475 D20 3.06666 -0.00000 0.00174 -0.00176 -0.00002 3.06664 D21 -1.14841 0.00000 0.00195 -0.00186 0.00009 -1.14832 D22 3.07675 0.00010 0.00452 0.00079 0.00532 3.08206 D23 0.98573 -0.00004 0.00393 0.00120 0.00513 0.99086 D24 -1.10953 -0.00003 0.00385 0.00142 0.00527 -1.10426 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005102 0.001800 NO RMS Displacement 0.001396 0.001200 NO Predicted change in Energy=-1.628330D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.244950 -0.586158 0.098526 2 6 0 0.245557 0.365094 1.089857 3 6 0 1.606953 -0.061950 1.611284 4 8 0 2.027263 0.906555 2.572263 5 1 0 2.864423 0.624951 2.953755 6 6 0 -1.596559 -0.290579 -0.364125 7 1 0 -1.877429 -0.997400 -1.146714 8 1 0 -2.298972 -0.414946 0.463596 9 1 0 -1.719948 0.731186 -0.758151 10 1 0 0.385465 -0.601900 -0.696889 11 1 0 1.527561 -1.057678 2.060319 12 1 0 2.325517 -0.118572 0.781688 13 1 0 -0.458311 0.382548 1.926884 14 1 0 0.313230 1.397304 0.709049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458840 0.000000 3 C 2.448014 1.519095 0.000000 4 O 3.675665 2.380164 1.427636 0.000000 5 H 4.391733 3.224919 1.963490 0.962120 0.000000 6 C 1.458856 2.436671 3.770544 4.815349 5.634438 7 H 2.093975 3.371307 4.541204 5.718606 6.475418 8 H 2.093226 2.734098 4.086324 4.990907 5.826056 9 H 2.155206 2.722567 4.160716 5.016373 5.899660 10 H 1.015065 2.036446 2.666691 3.957056 4.580131 11 H 2.685658 2.147000 1.095176 2.090455 2.327374 12 H 2.700490 2.157576 1.098986 2.084706 2.358203 13 H 2.080098 1.093778 2.136000 2.620911 3.486228 14 H 2.149052 1.102295 2.148760 2.578820 3.484799 6 7 8 9 10 6 C 0.000000 7 H 1.091297 0.000000 8 H 1.092691 1.763533 0.000000 9 H 1.102037 1.778705 1.772443 0.000000 10 H 2.033734 2.340823 2.930509 2.492717 0.000000 11 H 4.028212 4.677890 4.195829 4.657266 3.018992 12 H 4.089640 4.706998 4.644881 4.411234 2.486684 13 H 2.645266 3.655839 2.482990 2.987087 2.926651 14 H 2.765492 3.738643 3.188745 2.594263 2.445138 11 12 13 14 11 H 0.000000 12 H 1.775824 0.000000 13 H 2.456775 3.051605 0.000000 14 H 3.054091 2.520408 1.762989 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8168316 2.0684035 1.9610763 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6107048568 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.06D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000223 -0.000171 0.000353 Rot= 1.000000 -0.000063 0.000072 0.000010 Ang= -0.01 deg. 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) = -249.778834007 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000147061 0.000224334 -0.000267004 2 6 -0.000171825 -0.000225172 0.000272095 3 6 -0.000159460 -0.000183470 0.000258369 4 8 0.000149695 0.000189642 -0.000278726 5 1 0.000000485 0.000001707 -0.000000712 6 6 0.000016995 -0.000014445 -0.000007317 7 1 -0.000001988 -0.000000431 0.000001944 8 1 -0.000002295 0.000002922 0.000001770 9 1 -0.000000479 0.000003822 0.000002645 10 1 -0.000001275 -0.000007852 0.000000298 11 1 0.000008385 0.000001369 0.000008819 12 1 0.000001613 -0.000000019 0.000000337 13 1 0.000004900 -0.000004115 0.000000940 14 1 0.000008187 0.000011708 0.000006540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278726 RMS 0.000115523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344455 RMS 0.000074956 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 21 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.93D-07 DEPred=-1.63D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 9.66D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00187 0.00367 0.00407 0.01968 0.02653 Eigenvalues --- 0.04809 0.05286 0.05830 0.07181 0.07658 Eigenvalues --- 0.09083 0.10367 0.11457 0.11935 0.14296 Eigenvalues --- 0.15519 0.16094 0.16560 0.17303 0.20997 Eigenvalues --- 0.25546 0.25923 0.30008 0.32205 0.33441 Eigenvalues --- 0.33596 0.34305 0.34669 0.34959 0.35393 Eigenvalues --- 0.36333 0.39294 0.41697 0.45792 0.55315 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.19090755D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26710 -0.27594 0.00885 Iteration 1 RMS(Cart)= 0.00037177 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75681 -0.00001 -0.00002 -0.00005 -0.00007 2.75674 R2 2.75684 -0.00001 -0.00002 -0.00004 -0.00006 2.75678 R3 1.91819 -0.00000 0.00001 -0.00001 -0.00001 1.91819 R4 2.87067 -0.00001 -0.00003 0.00002 -0.00001 2.87066 R5 2.06694 -0.00000 0.00001 -0.00001 0.00000 2.06694 R6 2.08303 0.00001 0.00002 0.00002 0.00004 2.08308 R7 2.69784 -0.00001 0.00005 -0.00008 -0.00003 2.69781 R8 2.06958 0.00000 -0.00000 0.00001 0.00001 2.06959 R9 2.07678 0.00000 -0.00000 0.00000 -0.00000 2.07678 R10 1.81814 -0.00000 -0.00000 0.00000 0.00000 1.81814 R11 2.06225 -0.00000 -0.00000 -0.00000 -0.00000 2.06225 R12 2.06489 0.00000 0.00001 0.00000 0.00001 2.06490 R13 2.08255 0.00000 0.00001 0.00000 0.00001 2.08256 A1 1.97676 0.00001 0.00003 0.00002 0.00005 1.97681 A2 1.91111 0.00000 0.00003 0.00008 0.00011 1.91122 A3 1.90714 -0.00000 0.00003 0.00002 0.00005 1.90719 A4 1.92972 0.00003 0.00010 0.00006 0.00015 1.92988 A5 1.89026 0.00013 -0.00003 0.00001 -0.00002 1.89024 A6 1.97848 -0.00013 0.00006 0.00004 0.00009 1.97858 A7 1.89497 0.00000 0.00004 -0.00010 -0.00007 1.89490 A8 1.90372 -0.00002 -0.00011 -0.00004 -0.00015 1.90357 A9 1.86391 0.00000 -0.00006 0.00003 -0.00003 1.86389 A10 1.87988 -0.00003 -0.00003 -0.00011 -0.00014 1.87974 A11 1.90854 0.00005 0.00005 0.00010 0.00016 1.90870 A12 1.91914 -0.00002 0.00002 0.00001 0.00003 1.91917 A13 1.94137 0.00014 -0.00008 0.00002 -0.00006 1.94130 A14 1.92899 -0.00013 0.00006 -0.00005 0.00001 1.92900 A15 1.88605 -0.00000 -0.00003 0.00004 0.00001 1.88607 A16 1.90129 0.00000 0.00003 0.00000 0.00004 1.90133 A17 1.91203 0.00000 0.00001 0.00003 0.00004 1.91206 A18 1.90952 0.00000 0.00001 -0.00002 -0.00001 1.90951 A19 1.98775 -0.00000 0.00001 -0.00003 -0.00002 1.98773 A20 1.87974 -0.00000 -0.00001 0.00001 -0.00000 1.87974 A21 1.89156 0.00000 0.00001 0.00003 0.00004 1.89160 A22 1.88010 -0.00000 -0.00003 -0.00002 -0.00005 1.88005 D1 3.06123 0.00007 0.00027 0.00012 0.00039 3.06163 D2 0.98700 -0.00003 0.00019 0.00021 0.00040 0.98739 D3 -1.07805 -0.00004 0.00025 0.00014 0.00039 -1.07766 D4 -1.08867 0.00007 0.00035 0.00022 0.00057 -1.08810 D5 3.12028 -0.00003 0.00027 0.00031 0.00057 3.12085 D6 1.05523 -0.00004 0.00033 0.00023 0.00056 1.05580 D7 3.07835 0.00000 0.00011 0.00008 0.00018 3.07853 D8 -1.14791 0.00001 0.00011 0.00009 0.00020 -1.14771 D9 0.95692 0.00000 0.00008 0.00004 0.00012 0.95704 D10 0.94286 -0.00000 0.00003 -0.00005 -0.00002 0.94283 D11 2.99978 -0.00000 0.00003 -0.00004 -0.00001 2.99977 D12 -1.17857 -0.00001 0.00000 -0.00009 -0.00009 -1.17866 D13 3.14159 -0.00034 0.00000 0.00000 0.00000 3.14159 D14 -1.02970 -0.00016 -0.00008 0.00001 -0.00007 -1.02977 D15 1.03852 -0.00015 -0.00007 0.00013 0.00005 1.03857 D16 -1.07022 -0.00017 0.00005 -0.00002 0.00003 -1.07019 D17 1.04167 0.00001 -0.00004 -0.00001 -0.00004 1.04163 D18 3.10989 0.00002 -0.00003 0.00011 0.00008 3.10997 D19 0.95475 -0.00018 -0.00007 -0.00006 -0.00012 0.95463 D20 3.06664 0.00000 -0.00015 -0.00004 -0.00019 3.06645 D21 -1.14832 0.00001 -0.00014 0.00007 -0.00007 -1.14839 D22 3.08206 0.00008 0.00105 -0.00005 0.00099 3.08306 D23 0.99086 -0.00004 0.00104 -0.00012 0.00093 0.99178 D24 -1.10426 -0.00004 0.00109 -0.00015 0.00094 -1.10331 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-1.561368D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4588 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4589 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0151 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5191 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0938 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1023 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4276 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0952 -DE/DX = 0.0 ! ! R9 R(3,12) 1.099 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9621 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0927 -DE/DX = 0.0 ! ! R13 R(6,9) 1.102 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.2599 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4986 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.271 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.565 -DE/DX = 0.0 ! ! A5 A(1,2,13) 108.3038 -DE/DX = 0.0001 ! ! A6 A(1,2,14) 113.3587 -DE/DX = -0.0001 ! ! A7 A(3,2,13) 108.5738 -DE/DX = 0.0 ! ! A8 A(3,2,14) 109.075 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.7944 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.7093 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.3513 -DE/DX = 0.0 ! ! A12 A(2,3,12) 109.9586 -DE/DX = 0.0 ! ! A13 A(4,3,11) 111.2322 -DE/DX = 0.0001 ! ! A14 A(4,3,12) 110.5228 -DE/DX = -0.0001 ! ! A15 A(11,3,12) 108.0629 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.9361 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.551 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.4072 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.8895 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.7014 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3786 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.7217 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 175.3958 -DE/DX = 0.0001 ! ! D2 D(6,1,2,13) 56.5508 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -61.7676 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -62.3761 -DE/DX = 0.0001 ! ! D5 D(10,1,2,13) 178.7788 -DE/DX = 0.0 ! ! D6 D(10,1,2,14) 60.4604 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 176.3765 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.7704 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.8276 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 54.0217 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 171.8748 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -67.5272 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 180.0 -DE/DX = -0.0003 ! ! D14 D(1,2,3,11) -58.9977 -DE/DX = -0.0002 ! ! D15 D(1,2,3,12) 59.5027 -DE/DX = -0.0002 ! ! D16 D(13,2,3,4) -61.319 -DE/DX = -0.0002 ! ! D17 D(13,2,3,11) 59.6833 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) 178.1838 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) 54.7033 -DE/DX = -0.0002 ! ! D20 D(14,2,3,11) 175.7056 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) -65.7939 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 176.5893 -DE/DX = 0.0001 ! ! D23 D(11,3,4,5) 56.772 -DE/DX = 0.0 ! ! D24 D(12,3,4,5) -63.2692 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02231215 RMS(Int)= 0.01634332 Iteration 2 RMS(Cart)= 0.00040481 RMS(Int)= 0.01634120 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.01634120 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01634120 Iteration 1 RMS(Cart)= 0.01424138 RMS(Int)= 0.01043656 Iteration 2 RMS(Cart)= 0.00909620 RMS(Int)= 0.01157864 Iteration 3 RMS(Cart)= 0.00581066 RMS(Int)= 0.01328266 Iteration 4 RMS(Cart)= 0.00371235 RMS(Int)= 0.01463646 Iteration 5 RMS(Cart)= 0.00237201 RMS(Int)= 0.01558062 Iteration 6 RMS(Cart)= 0.00151571 RMS(Int)= 0.01621030 Iteration 7 RMS(Cart)= 0.00096858 RMS(Int)= 0.01662215 Iteration 8 RMS(Cart)= 0.00061898 RMS(Int)= 0.01688891 Iteration 9 RMS(Cart)= 0.00039557 RMS(Int)= 0.01706077 Iteration 10 RMS(Cart)= 0.00025280 RMS(Int)= 0.01717115 Iteration 11 RMS(Cart)= 0.00016156 RMS(Int)= 0.01724191 Iteration 12 RMS(Cart)= 0.00010325 RMS(Int)= 0.01728722 Iteration 13 RMS(Cart)= 0.00006599 RMS(Int)= 0.01731621 Iteration 14 RMS(Cart)= 0.00004217 RMS(Int)= 0.01733476 Iteration 15 RMS(Cart)= 0.00002695 RMS(Int)= 0.01734661 Iteration 16 RMS(Cart)= 0.00001722 RMS(Int)= 0.01735419 Iteration 17 RMS(Cart)= 0.00001101 RMS(Int)= 0.01735904 Iteration 18 RMS(Cart)= 0.00000703 RMS(Int)= 0.01736214 Iteration 19 RMS(Cart)= 0.00000450 RMS(Int)= 0.01736412 Iteration 20 RMS(Cart)= 0.00000287 RMS(Int)= 0.01736538 Iteration 21 RMS(Cart)= 0.00000184 RMS(Int)= 0.01736619 Iteration 22 RMS(Cart)= 0.00000117 RMS(Int)= 0.01736671 Iteration 23 RMS(Cart)= 0.00000075 RMS(Int)= 0.01736704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.240961 -0.583214 0.098713 2 6 0 0.276292 0.404731 1.039423 3 6 0 1.631066 -0.028329 1.572994 4 8 0 1.984390 0.859534 2.634528 5 1 0 2.799585 0.550772 3.041931 6 6 0 -1.603668 -0.302779 -0.340199 7 1 0 -1.905685 -1.038980 -1.087158 8 1 0 -2.284661 -0.393121 0.509662 9 1 0 -1.735765 0.703216 -0.770512 10 1 0 0.368730 -0.631476 -0.711504 11 1 0 1.532648 -1.031803 2.000612 12 1 0 2.371501 -0.074264 0.762130 13 1 0 -0.436350 0.398926 1.869194 14 1 0 0.342678 1.445240 0.681530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458945 0.000000 3 C 2.446607 1.519096 0.000000 4 O 3.669342 2.380925 1.428284 0.000000 5 H 4.381024 3.224651 1.964324 0.962213 0.000000 6 C 1.458855 2.436838 3.768174 4.803555 5.617472 7 H 2.094115 3.371598 4.539431 5.708589 6.458812 8 H 2.093257 2.734172 4.073901 4.930416 5.757853 9 H 2.155201 2.722743 4.166861 5.045621 5.926834 10 H 1.015137 2.036667 2.678844 4.003673 4.625477 11 H 2.638966 2.136807 1.095218 2.045257 2.279039 12 H 2.743012 2.167078 1.099024 2.127841 2.402377 13 H 2.034055 1.093807 2.131781 2.580287 3.445235 14 H 2.189734 1.102340 2.150828 2.617723 3.522494 6 7 8 9 10 6 C 0.000000 7 H 1.091400 0.000000 8 H 1.092784 1.763687 0.000000 9 H 1.102109 1.778872 1.772593 0.000000 10 H 2.033780 2.340970 2.930621 2.492746 0.000000 11 H 3.980873 4.621310 4.147613 4.622979 2.978345 12 H 4.131504 4.758662 4.673891 4.452314 2.548171 13 H 2.595465 3.600908 2.427328 2.957891 2.893075 14 H 2.808516 3.788765 3.211233 2.641770 2.500794 11 12 13 14 11 H 0.000000 12 H 1.776061 0.000000 13 H 2.437459 3.055082 0.000000 14 H 3.048237 2.536043 1.764144 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.4968949 2.0745423 1.9667645 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6474034790 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.21D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.001943 0.021555 0.002060 Rot= 0.999962 -0.007565 0.000671 -0.004232 Ang= -1.00 deg. 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) = -249.776964731 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004055384 0.004380474 -0.006037995 2 6 -0.004213078 -0.005671434 0.008077777 3 6 -0.006293743 -0.008459864 0.009796668 4 8 0.004247966 0.005688052 -0.005385900 5 1 0.000075404 0.000169772 -0.000378524 6 6 -0.000233661 0.000591636 -0.000625796 7 1 0.000078597 -0.000000635 0.000083546 8 1 0.000079328 0.000009057 0.000120795 9 1 -0.000162250 -0.000340080 0.000025391 10 1 -0.000425340 -0.000677572 -0.001135171 11 1 -0.000421849 -0.002533244 -0.005239814 12 1 0.002125865 0.004463545 0.002347791 13 1 0.002627614 0.004141107 0.003017339 14 1 -0.001540236 -0.001760814 -0.004666106 ------------------------------------------------------------------- Cartesian Forces: Max 0.009796668 RMS 0.003783762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008245903 RMS 0.002282611 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 22 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00187 0.00367 0.00407 0.01962 0.02653 Eigenvalues --- 0.04831 0.05193 0.05924 0.07181 0.07658 Eigenvalues --- 0.09079 0.10416 0.11427 0.11939 0.14313 Eigenvalues --- 0.15522 0.16102 0.16554 0.17302 0.20851 Eigenvalues --- 0.25532 0.25909 0.30015 0.32196 0.33434 Eigenvalues --- 0.33590 0.34307 0.34675 0.34960 0.35383 Eigenvalues --- 0.36327 0.39226 0.41740 0.45790 0.55315 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.67060796D-03 EMin= 1.86809829D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03610125 RMS(Int)= 0.00124599 Iteration 2 RMS(Cart)= 0.00119707 RMS(Int)= 0.00027013 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00027013 Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75701 0.00099 0.00000 0.00046 0.00046 2.75747 R2 2.75684 0.00039 0.00000 -0.00021 -0.00021 2.75663 R3 1.91833 0.00068 0.00000 0.00023 0.00023 1.91856 R4 2.87067 0.00035 0.00000 -0.00063 -0.00063 2.87004 R5 2.06699 0.00056 0.00000 0.00037 0.00037 2.06736 R6 2.08312 -0.00024 0.00000 0.00030 0.00030 2.08342 R7 2.69907 0.00043 0.00000 -0.00108 -0.00108 2.69798 R8 2.06966 0.00031 0.00000 0.00029 0.00029 2.06995 R9 2.07685 -0.00049 0.00000 -0.00003 -0.00003 2.07683 R10 1.81832 -0.00015 0.00000 -0.00004 -0.00004 1.81828 R11 2.06245 -0.00008 0.00000 -0.00021 -0.00021 2.06223 R12 2.06506 0.00004 0.00000 0.00003 0.00003 2.06509 R13 2.08268 -0.00030 0.00000 -0.00009 -0.00009 2.08259 A1 1.97686 -0.00028 0.00000 -0.00181 -0.00181 1.97504 A2 1.91122 0.00108 0.00000 0.00429 0.00429 1.91551 A3 1.90713 -0.00069 0.00000 -0.00153 -0.00153 1.90560 A4 1.92796 0.00111 0.00000 0.00866 0.00824 1.93620 A5 1.82819 0.00559 0.00000 0.05169 0.05181 1.88000 A6 2.03890 -0.00613 0.00000 -0.05224 -0.05202 1.98688 A7 1.88923 -0.00277 0.00000 -0.00857 -0.00919 1.88004 A8 1.90648 0.00249 0.00000 0.00648 0.00611 1.91259 A9 1.86559 -0.00021 0.00000 -0.00269 -0.00212 1.86347 A10 1.88016 0.00007 0.00000 -0.00042 -0.00101 1.87915 A11 1.89462 -0.00112 0.00000 0.00428 0.00383 1.89845 A12 1.93223 0.00119 0.00000 -0.00287 -0.00346 1.92877 A13 1.87717 0.00597 0.00000 0.05530 0.05525 1.93242 A14 1.99070 -0.00570 0.00000 -0.05352 -0.05365 1.93705 A15 1.88632 -0.00013 0.00000 0.00116 0.00163 1.88795 A16 1.90158 -0.00021 0.00000 0.00013 0.00013 1.90171 A17 1.91211 -0.00016 0.00000 0.00007 0.00007 1.91219 A18 1.90946 -0.00024 0.00000 -0.00054 -0.00054 1.90892 A19 1.98766 0.00040 0.00000 0.00063 0.00063 1.98829 A20 1.87974 0.00010 0.00000 0.00020 0.00020 1.87994 A21 1.89160 -0.00008 0.00000 0.00018 0.00018 1.89178 A22 1.88012 -0.00003 0.00000 -0.00056 -0.00056 1.87956 D1 3.03080 0.00046 0.00000 0.02731 0.02742 3.05821 D2 1.00018 0.00011 0.00000 0.00492 0.00440 1.00458 D3 -1.05960 -0.00013 0.00000 0.00109 0.00151 -1.05809 D4 -1.11897 0.00017 0.00000 0.02723 0.02733 -1.09164 D5 3.13360 -0.00018 0.00000 0.00484 0.00432 3.13792 D6 1.07382 -0.00042 0.00000 0.00101 0.00143 1.07524 D7 3.07853 0.00045 0.00000 0.00410 0.00410 3.08263 D8 -1.14772 0.00034 0.00000 0.00406 0.00406 -1.14365 D9 0.95705 0.00039 0.00000 0.00337 0.00337 0.96043 D10 0.94284 -0.00024 0.00000 0.00093 0.00093 0.94377 D11 2.99977 -0.00036 0.00000 0.00090 0.00090 3.00067 D12 -1.17864 -0.00030 0.00000 0.00021 0.00021 -1.17843 D13 -2.98452 -0.00825 0.00000 0.00000 -0.00000 -2.98452 D14 -0.95670 -0.00177 0.00000 0.06707 0.06709 -0.88962 D15 1.11113 -0.00192 0.00000 0.06942 0.06938 1.18051 D16 -0.99225 -0.00254 0.00000 0.06137 0.06133 -0.93092 D17 1.03556 0.00394 0.00000 0.12844 0.12842 1.16398 D18 3.10340 0.00379 0.00000 0.13079 0.13071 -3.04908 D19 1.03305 -0.00297 0.00000 0.05695 0.05702 1.09007 D20 3.06087 0.00350 0.00000 0.12402 0.12411 -3.09821 D21 -1.15449 0.00336 0.00000 0.12637 0.12640 -1.02809 D22 3.04720 0.00158 0.00000 0.05899 0.05889 3.10608 D23 1.00798 -0.00024 0.00000 0.02554 0.02484 1.03282 D24 -1.08372 -0.00069 0.00000 0.01880 0.01960 -1.06412 Item Value Threshold Converged? Maximum Force 0.003628 0.000450 NO RMS Force 0.001432 0.000300 NO Maximum Displacement 0.127842 0.001800 NO RMS Displacement 0.036102 0.001200 NO Predicted change in Energy=-1.467027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.253150 -0.598095 0.110563 2 6 0 0.266279 0.383856 1.056714 3 6 0 1.624821 -0.039665 1.587405 4 8 0 1.969912 0.847139 2.651758 5 1 0 2.814801 0.575501 3.023499 6 6 0 -1.605144 -0.295554 -0.346075 7 1 0 -1.911448 -1.029945 -1.092905 8 1 0 -2.297329 -0.369469 0.496321 9 1 0 -1.714797 0.710517 -0.782346 10 1 0 0.364270 -0.660283 -0.692979 11 1 0 1.555933 -1.071206 1.949367 12 1 0 2.377982 -0.006613 0.787731 13 1 0 -0.423781 0.426653 1.904548 14 1 0 0.331452 1.405619 0.647741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459191 0.000000 3 C 2.453504 1.518762 0.000000 4 O 3.672653 2.379319 1.427710 0.000000 5 H 4.390313 3.224892 1.963885 0.962194 0.000000 6 C 1.458745 2.435496 3.773129 4.803517 5.625716 7 H 2.093987 3.370785 4.546417 5.710595 6.469904 8 H 2.092784 2.730133 4.084421 4.933091 5.780438 9 H 2.155496 2.722777 4.163117 5.038731 5.917765 10 H 1.015260 2.039915 2.678489 4.004706 4.620007 11 H 2.622559 2.139449 1.095371 2.084413 2.334555 12 H 2.780515 2.164279 1.099010 2.090457 2.351239 13 H 2.073067 1.094001 2.124807 2.542616 3.429667 14 H 2.155271 1.102500 2.155138 2.648119 3.535583 6 7 8 9 10 6 C 0.000000 7 H 1.091287 0.000000 8 H 1.092801 1.763739 0.000000 9 H 1.102059 1.778855 1.772203 0.000000 10 H 2.032723 2.339975 2.929696 2.491907 0.000000 11 H 3.982851 4.613009 4.177488 4.618925 2.927612 12 H 4.151421 4.794080 4.698416 4.441876 2.583568 13 H 2.642443 3.649597 2.475297 2.994445 2.923970 14 H 2.762619 3.740644 3.175587 2.591419 2.463038 11 12 13 14 11 H 0.000000 12 H 1.777223 0.000000 13 H 2.482913 3.047109 0.000000 14 H 3.054218 2.490438 1.763042 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5175906 2.0727963 1.9638962 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6019547397 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.03D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.006770 -0.010083 0.012110 Rot= 0.999999 -0.000624 0.001405 0.000729 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.778450087 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001146365 0.000984848 -0.001422359 2 6 -0.001461007 -0.000821407 0.002151250 3 6 -0.000645965 -0.002099921 0.001308796 4 8 0.000883548 0.001314980 -0.001196072 5 1 0.000034125 0.000074656 -0.000180990 6 6 -0.000188556 0.000182240 -0.000049961 7 1 0.000021255 -0.000001869 -0.000009116 8 1 0.000034765 -0.000017035 -0.000023716 9 1 -0.000016556 -0.000055376 -0.000030521 10 1 0.000061730 0.000062931 0.000015619 11 1 0.000088260 -0.000210640 -0.000463476 12 1 0.000089071 0.000493275 0.000377322 13 1 0.000080658 0.000517705 0.000093433 14 1 -0.000127693 -0.000424389 -0.000570208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151250 RMS 0.000753020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002090915 RMS 0.000482373 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 22 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.49D-03 DEPred=-1.47D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 1.9224D+00 9.4352D-01 Trust test= 1.01D+00 RLast= 3.15D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00367 0.00407 0.01933 0.02658 Eigenvalues --- 0.04819 0.05260 0.05866 0.07177 0.07660 Eigenvalues --- 0.09116 0.10341 0.11422 0.11947 0.14306 Eigenvalues --- 0.15521 0.16094 0.16559 0.17300 0.20988 Eigenvalues --- 0.25548 0.25908 0.30013 0.32205 0.33439 Eigenvalues --- 0.33596 0.34309 0.34669 0.34960 0.35384 Eigenvalues --- 0.36344 0.39280 0.41711 0.45792 0.55314 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.48958655D-05 EMin= 1.86692169D-03 Quartic linear search produced a step of 0.12775. Iteration 1 RMS(Cart)= 0.01521356 RMS(Int)= 0.00041801 Iteration 2 RMS(Cart)= 0.00039967 RMS(Int)= 0.00004035 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00004035 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75747 -0.00017 0.00006 -0.00029 -0.00023 2.75724 R2 2.75663 0.00020 -0.00003 0.00031 0.00028 2.75691 R3 1.91856 0.00002 0.00003 -0.00005 -0.00002 1.91855 R4 2.87004 0.00047 -0.00008 0.00167 0.00159 2.87163 R5 2.06736 0.00004 0.00005 -0.00023 -0.00018 2.06718 R6 2.08342 -0.00019 0.00004 -0.00044 -0.00040 2.08302 R7 2.69798 0.00006 -0.00014 0.00028 0.00014 2.69812 R8 2.06995 0.00004 0.00004 0.00016 0.00019 2.07015 R9 2.07683 -0.00020 -0.00000 -0.00064 -0.00065 2.07618 R10 1.81828 -0.00006 -0.00000 0.00001 0.00000 1.81828 R11 2.06223 0.00000 -0.00003 0.00003 0.00000 2.06224 R12 2.06509 -0.00004 0.00000 -0.00014 -0.00013 2.06496 R13 2.08259 -0.00004 -0.00001 0.00001 0.00000 2.08259 A1 1.97504 0.00006 -0.00023 0.00023 -0.00000 1.97504 A2 1.91551 -0.00008 0.00055 -0.00247 -0.00192 1.91359 A3 1.90560 -0.00000 -0.00020 0.00001 -0.00019 1.90541 A4 1.93620 -0.00028 0.00105 -0.00191 -0.00093 1.93528 A5 1.88000 0.00104 0.00662 0.00009 0.00673 1.88672 A6 1.98688 -0.00103 -0.00665 -0.00088 -0.00751 1.97937 A7 1.88004 0.00017 -0.00117 0.00434 0.00307 1.88311 A8 1.91259 0.00027 0.00078 -0.00204 -0.00133 1.91126 A9 1.86347 -0.00008 -0.00027 0.00092 0.00074 1.86421 A10 1.87915 -0.00011 -0.00013 -0.00147 -0.00169 1.87746 A11 1.89845 0.00022 0.00049 0.00328 0.00371 1.90216 A12 1.92877 -0.00006 -0.00044 -0.00174 -0.00227 1.92650 A13 1.93242 0.00101 0.00706 -0.00158 0.00547 1.93789 A14 1.93705 -0.00100 -0.00685 0.00083 -0.00605 1.93100 A15 1.88795 -0.00003 0.00021 0.00071 0.00098 1.88893 A16 1.90171 -0.00012 0.00002 -0.00062 -0.00061 1.90110 A17 1.91219 -0.00005 0.00001 -0.00008 -0.00007 1.91211 A18 1.90892 -0.00002 -0.00007 -0.00002 -0.00008 1.90884 A19 1.98829 0.00006 0.00008 -0.00003 0.00005 1.98834 A20 1.87994 0.00002 0.00003 -0.00002 0.00000 1.87994 A21 1.89178 -0.00002 0.00002 -0.00007 -0.00004 1.89174 A22 1.87956 0.00001 -0.00007 0.00022 0.00015 1.87971 D1 3.05821 0.00047 0.00350 0.01227 0.01578 3.07399 D2 1.00458 -0.00019 0.00056 0.00804 0.00853 1.01311 D3 -1.05809 -0.00017 0.00019 0.00736 0.00762 -1.05048 D4 -1.09164 0.00045 0.00349 0.01063 0.01413 -1.07751 D5 3.13792 -0.00021 0.00055 0.00640 0.00688 -3.13839 D6 1.07524 -0.00019 0.00018 0.00572 0.00597 1.08121 D7 3.08263 -0.00003 0.00052 -0.00031 0.00022 3.08285 D8 -1.14365 -0.00005 0.00052 -0.00039 0.00013 -1.14352 D9 0.96043 -0.00000 0.00043 -0.00014 0.00029 0.96072 D10 0.94377 0.00003 0.00012 0.00271 0.00283 0.94659 D11 3.00067 0.00001 0.00011 0.00262 0.00274 3.00341 D12 -1.17843 0.00006 0.00003 0.00287 0.00290 -1.17553 D13 -2.98452 -0.00209 -0.00000 0.00000 0.00000 -2.98451 D14 -0.88962 -0.00082 0.00857 -0.00089 0.00768 -0.88193 D15 1.18051 -0.00076 0.00886 0.00095 0.00981 1.19031 D16 -0.93092 -0.00090 0.00784 0.00164 0.00947 -0.92144 D17 1.16398 0.00037 0.01641 0.00075 0.01715 1.18114 D18 -3.04908 0.00044 0.01670 0.00259 0.01928 -3.02980 D19 1.09007 -0.00076 0.00728 0.00404 0.01133 1.10141 D20 -3.09821 0.00051 0.01586 0.00315 0.01901 -3.07920 D21 -1.02809 0.00057 0.01615 0.00499 0.02114 -1.00695 D22 3.10608 0.00061 0.00752 0.05042 0.05792 -3.11918 D23 1.03282 -0.00017 0.00317 0.04824 0.05131 1.08413 D24 -1.06412 -0.00014 0.00250 0.04785 0.05046 -1.01365 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.053625 0.001800 NO RMS Displacement 0.015200 0.001200 NO Predicted change in Energy=-3.178049D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.258095 -0.602754 0.117554 2 6 0 0.259717 0.376718 1.066969 3 6 0 1.621404 -0.045865 1.592728 4 8 0 1.964503 0.837969 2.660291 5 1 0 2.834581 0.599911 2.995122 6 6 0 -1.604099 -0.291534 -0.351259 7 1 0 -1.908905 -1.024906 -1.099705 8 1 0 -2.303952 -0.359583 0.485185 9 1 0 -1.703064 0.714604 -0.789923 10 1 0 0.366210 -0.667654 -0.680421 11 1 0 1.562098 -1.081903 1.943686 12 1 0 2.372644 0.003450 0.792556 13 1 0 -0.428513 0.423941 1.915933 14 1 0 0.325272 1.396062 0.652627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459069 0.000000 3 C 2.453320 1.519602 0.000000 4 O 3.671667 2.378597 1.427785 0.000000 5 H 4.392203 3.224517 1.963551 0.962194 0.000000 6 C 1.458893 2.435517 3.774031 4.804179 5.629815 7 H 2.094065 3.370749 4.546515 5.710619 6.473662 8 H 2.092800 2.730020 4.090658 4.938109 5.798700 9 H 2.155663 2.723000 4.160220 5.036889 5.910156 10 H 1.015251 2.038486 2.670082 3.997724 4.605344 11 H 2.622488 2.142989 1.095474 2.088387 2.356529 12 H 2.782786 2.163121 1.098667 2.086010 2.328186 13 H 2.077814 1.093906 2.127754 2.540082 3.441423 14 H 2.149857 1.102289 2.154739 2.651275 3.523885 6 7 8 9 10 6 C 0.000000 7 H 1.091289 0.000000 8 H 1.092732 1.763687 0.000000 9 H 1.102060 1.778829 1.772243 0.000000 10 H 2.032716 2.340850 2.929728 2.490888 0.000000 11 H 3.989519 4.616637 4.194676 4.621833 2.913364 12 H 4.148471 4.792685 4.700725 4.429602 2.577948 13 H 2.652182 3.658523 2.485602 3.005100 2.926469 14 H 2.752861 3.731395 3.165935 2.580598 2.457156 11 12 13 14 11 H 0.000000 12 H 1.777661 0.000000 13 H 2.496171 3.047174 0.000000 14 H 3.055632 2.480056 1.763280 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5503841 2.0727605 1.9634195 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6001240517 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.04D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.002600 -0.003106 0.005725 Rot= 0.999999 -0.000665 0.000675 0.000411 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.778482805 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000631517 0.000556009 -0.000998248 2 6 -0.000601509 -0.000659879 0.001134591 3 6 -0.000639510 -0.000791994 0.000655060 4 8 0.000750422 0.000790608 -0.000750057 5 1 -0.000016464 0.000048424 0.000017783 6 6 -0.000080804 0.000061056 -0.000000844 7 1 0.000010071 0.000001185 -0.000007628 8 1 0.000007933 -0.000012829 -0.000004780 9 1 0.000006705 -0.000012764 -0.000008535 10 1 0.000025280 0.000016170 -0.000002248 11 1 -0.000002533 0.000031005 -0.000023710 12 1 -0.000021431 -0.000028186 0.000008199 13 1 -0.000057533 0.000039563 -0.000023535 14 1 -0.000012146 -0.000038367 0.000003951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134591 RMS 0.000409117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001246700 RMS 0.000273781 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 22 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.27D-05 DEPred=-3.18D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.9224D+00 3.1862D-01 Trust test= 1.03D+00 RLast= 1.06D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00184 0.00367 0.00406 0.01897 0.02667 Eigenvalues --- 0.04820 0.05282 0.05874 0.07172 0.07660 Eigenvalues --- 0.09091 0.10373 0.11437 0.11967 0.14301 Eigenvalues --- 0.15518 0.16092 0.16558 0.17300 0.20916 Eigenvalues --- 0.25697 0.25930 0.30101 0.32210 0.33435 Eigenvalues --- 0.33582 0.34300 0.34682 0.34961 0.35376 Eigenvalues --- 0.36357 0.39229 0.41731 0.45792 0.55312 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.61527796D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05827 -0.05827 Iteration 1 RMS(Cart)= 0.00124868 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75724 0.00004 -0.00001 0.00024 0.00023 2.75747 R2 2.75691 0.00007 0.00002 0.00015 0.00017 2.75708 R3 1.91855 0.00002 -0.00000 0.00004 0.00004 1.91859 R4 2.87163 0.00002 0.00009 -0.00015 -0.00006 2.87157 R5 2.06718 0.00002 -0.00001 0.00003 0.00002 2.06721 R6 2.08302 -0.00004 -0.00002 -0.00008 -0.00010 2.08292 R7 2.69812 0.00015 0.00001 0.00029 0.00030 2.69842 R8 2.07015 -0.00004 0.00001 -0.00009 -0.00008 2.07006 R9 2.07618 -0.00002 -0.00004 -0.00003 -0.00007 2.07611 R10 1.81828 -0.00002 0.00000 -0.00005 -0.00005 1.81823 R11 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 R12 2.06496 -0.00001 -0.00001 -0.00002 -0.00003 2.06494 R13 2.08259 -0.00001 0.00000 -0.00002 -0.00002 2.08257 A1 1.97504 -0.00001 -0.00000 -0.00007 -0.00007 1.97497 A2 1.91359 -0.00002 -0.00011 -0.00029 -0.00040 1.91319 A3 1.90541 0.00001 -0.00001 -0.00006 -0.00007 1.90534 A4 1.93528 -0.00008 -0.00005 -0.00039 -0.00045 1.93483 A5 1.88672 0.00050 0.00039 -0.00022 0.00017 1.88689 A6 1.97937 -0.00046 -0.00044 0.00013 -0.00031 1.97906 A7 1.88311 0.00013 0.00018 0.00063 0.00081 1.88391 A8 1.91126 -0.00001 -0.00008 0.00008 -0.00000 1.91126 A9 1.86421 -0.00004 0.00004 -0.00017 -0.00013 1.86408 A10 1.87746 0.00019 -0.00010 0.00082 0.00072 1.87818 A11 1.90216 0.00005 0.00022 -0.00033 -0.00011 1.90205 A12 1.92650 -0.00016 -0.00013 -0.00014 -0.00027 1.92623 A13 1.93789 0.00045 0.00032 -0.00043 -0.00012 1.93777 A14 1.93100 -0.00054 -0.00035 0.00039 0.00004 1.93104 A15 1.88893 0.00001 0.00006 -0.00032 -0.00026 1.88867 A16 1.90110 0.00009 -0.00004 0.00031 0.00028 1.90138 A17 1.91211 -0.00001 -0.00000 -0.00010 -0.00011 1.91200 A18 1.90884 -0.00000 -0.00000 0.00002 0.00001 1.90885 A19 1.98834 0.00000 0.00000 0.00003 0.00004 1.98838 A20 1.87994 0.00001 0.00000 0.00000 0.00000 1.87994 A21 1.89174 -0.00000 -0.00000 -0.00009 -0.00009 1.89164 A22 1.87971 0.00001 0.00001 0.00015 0.00016 1.87987 D1 3.07399 0.00028 0.00092 0.00068 0.00160 3.07559 D2 1.01311 -0.00013 0.00050 0.00028 0.00078 1.01389 D3 -1.05048 -0.00013 0.00044 0.00057 0.00102 -1.04946 D4 -1.07751 0.00028 0.00082 0.00035 0.00117 -1.07634 D5 -3.13839 -0.00013 0.00040 -0.00005 0.00035 -3.13804 D6 1.08121 -0.00014 0.00035 0.00024 0.00059 1.08180 D7 3.08285 -0.00002 0.00001 -0.00058 -0.00056 3.08228 D8 -1.14352 -0.00002 0.00001 -0.00063 -0.00062 -1.14414 D9 0.96072 -0.00000 0.00002 -0.00040 -0.00039 0.96033 D10 0.94659 0.00001 0.00016 -0.00011 0.00005 0.94665 D11 3.00341 0.00000 0.00016 -0.00016 -0.00000 3.00341 D12 -1.17553 0.00002 0.00017 0.00006 0.00023 -1.17530 D13 -2.98451 -0.00125 0.00000 0.00000 0.00000 -2.98451 D14 -0.88193 -0.00057 0.00045 -0.00023 0.00022 -0.88172 D15 1.19031 -0.00062 0.00057 -0.00090 -0.00033 1.18998 D16 -0.92144 -0.00061 0.00055 -0.00012 0.00044 -0.92101 D17 1.18114 0.00007 0.00100 -0.00035 0.00065 1.18179 D18 -3.02980 0.00002 0.00112 -0.00102 0.00010 -3.02969 D19 1.10141 -0.00059 0.00066 0.00006 0.00072 1.10213 D20 -3.07920 0.00009 0.00111 -0.00017 0.00094 -3.07826 D21 -1.00695 0.00004 0.00123 -0.00084 0.00039 -1.00656 D22 -3.11918 0.00028 0.00337 0.00004 0.00341 -3.11577 D23 1.08413 -0.00016 0.00299 0.00018 0.00317 1.08730 D24 -1.01365 -0.00011 0.00294 0.00061 0.00355 -1.01010 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.004192 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-3.281194D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.258434 -0.603144 0.118405 2 6 0 0.259022 0.376568 1.067952 3 6 0 1.620990 -0.045860 1.593016 4 8 0 1.965225 0.837287 2.660995 5 1 0 2.836799 0.600960 2.993076 6 6 0 -1.603954 -0.291390 -0.351723 7 1 0 -1.908170 -1.024625 -1.100553 8 1 0 -2.304660 -0.359357 0.483993 9 1 0 -1.702142 0.714751 -0.790523 10 1 0 0.366605 -0.668094 -0.679018 11 1 0 1.562012 -1.082069 1.943389 12 1 0 2.371601 0.003678 0.792315 13 1 0 -0.429433 0.424015 1.916738 14 1 0 0.324339 1.395735 0.653282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459190 0.000000 3 C 2.453014 1.519571 0.000000 4 O 3.672093 2.379323 1.427945 0.000000 5 H 4.392501 3.225118 1.963857 0.962168 0.000000 6 C 1.458984 2.435636 3.773932 4.805146 5.630653 7 H 2.094071 3.370827 4.546236 5.711318 6.474183 8 H 2.092875 2.730396 4.091325 4.939961 5.801061 9 H 2.155757 2.722950 4.159686 5.037616 5.910207 10 H 1.015272 2.038332 2.668857 3.997180 4.603980 11 H 2.621823 2.142847 1.095431 2.088412 2.357861 12 H 2.781991 2.162871 1.098632 2.086147 2.327338 13 H 2.078051 1.093919 2.128336 2.541476 3.443556 14 H 2.149706 1.102233 2.154669 2.652411 3.524025 6 7 8 9 10 6 C 0.000000 7 H 1.091295 0.000000 8 H 1.092717 1.763681 0.000000 9 H 1.102047 1.778763 1.772323 0.000000 10 H 2.032764 2.340813 2.929773 2.490865 0.000000 11 H 3.989493 4.616388 4.195629 4.621421 2.911596 12 H 4.147400 4.791325 4.700455 4.427909 2.576065 13 H 2.652776 3.659134 2.486545 3.005591 2.926487 14 H 2.752225 3.730708 3.165540 2.579716 2.456868 11 12 13 14 11 H 0.000000 12 H 1.777428 0.000000 13 H 2.496968 3.047425 0.000000 14 H 3.055441 2.479603 1.763160 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5614437 2.0722671 1.9630167 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.5908027618 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.04D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000050 -0.000154 0.000610 Rot= 1.000000 -0.000027 0.000011 0.000043 Ang= -0.01 deg. 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) = -249.778483215 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000613555 0.000615211 -0.000980413 2 6 -0.000612131 -0.000634719 0.001091502 3 6 -0.000572367 -0.000802506 0.000755282 4 8 0.000623456 0.000792116 -0.000857843 5 1 -0.000002534 0.000008220 0.000004457 6 6 -0.000037552 0.000024005 -0.000008725 7 1 0.000006259 -0.000000629 -0.000000861 8 1 0.000005556 -0.000004110 0.000000165 9 1 0.000010075 -0.000004749 0.000004011 10 1 0.000004439 0.000001123 -0.000005568 11 1 -0.000005406 0.000006644 0.000003662 12 1 -0.000005043 -0.000002362 -0.000000267 13 1 -0.000021673 0.000002065 -0.000007431 14 1 -0.000006634 -0.000000308 0.000002029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091502 RMS 0.000407733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001233094 RMS 0.000267385 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 22 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.11D-07 DEPred=-3.28D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 6.77D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00184 0.00365 0.00401 0.01936 0.02590 Eigenvalues --- 0.04832 0.05147 0.05888 0.07153 0.07667 Eigenvalues --- 0.08773 0.10353 0.11406 0.11915 0.14294 Eigenvalues --- 0.15268 0.16093 0.16590 0.17296 0.19059 Eigenvalues --- 0.23734 0.25941 0.30193 0.32239 0.33420 Eigenvalues --- 0.33482 0.34289 0.34644 0.34973 0.35348 Eigenvalues --- 0.36364 0.39224 0.41986 0.45778 0.55320 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.46853047D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51180 -0.52901 0.01721 Iteration 1 RMS(Cart)= 0.00053412 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75747 0.00001 0.00012 -0.00003 0.00010 2.75757 R2 2.75708 0.00002 0.00008 0.00002 0.00010 2.75718 R3 1.91859 0.00001 0.00002 0.00000 0.00002 1.91861 R4 2.87157 0.00000 -0.00006 0.00004 -0.00002 2.87156 R5 2.06721 0.00001 0.00002 0.00001 0.00002 2.06723 R6 2.08292 -0.00000 -0.00005 0.00003 -0.00002 2.08290 R7 2.69842 0.00001 0.00015 -0.00018 -0.00002 2.69840 R8 2.07006 -0.00000 -0.00005 0.00004 -0.00001 2.07006 R9 2.07611 -0.00000 -0.00002 0.00001 -0.00001 2.07610 R10 1.81823 -0.00000 -0.00003 0.00001 -0.00001 1.81822 R11 2.06225 -0.00000 0.00001 -0.00001 0.00000 2.06225 R12 2.06494 -0.00000 -0.00001 -0.00001 -0.00002 2.06492 R13 2.08257 -0.00001 -0.00001 -0.00002 -0.00003 2.08253 A1 1.97497 -0.00002 -0.00004 -0.00011 -0.00015 1.97482 A2 1.91319 0.00000 -0.00017 0.00008 -0.00010 1.91309 A3 1.90534 0.00001 -0.00003 -0.00005 -0.00008 1.90526 A4 1.93483 -0.00004 -0.00021 -0.00008 -0.00030 1.93453 A5 1.88689 0.00049 -0.00003 -0.00003 -0.00006 1.88683 A6 1.97906 -0.00046 -0.00003 -0.00000 -0.00003 1.97902 A7 1.88391 0.00007 0.00036 -0.00006 0.00030 1.88421 A8 1.91126 -0.00001 0.00002 0.00011 0.00013 1.91139 A9 1.86408 -0.00002 -0.00008 0.00007 -0.00001 1.86407 A10 1.87818 0.00006 0.00040 -0.00002 0.00038 1.87856 A11 1.90205 0.00009 -0.00012 -0.00001 -0.00013 1.90192 A12 1.92623 -0.00012 -0.00010 -0.00004 -0.00014 1.92609 A13 1.93777 0.00048 -0.00015 0.00006 -0.00010 1.93768 A14 1.93104 -0.00051 0.00012 -0.00011 0.00001 1.93105 A15 1.88867 0.00001 -0.00015 0.00012 -0.00003 1.88864 A16 1.90138 0.00002 0.00015 -0.00008 0.00007 1.90145 A17 1.91200 -0.00000 -0.00005 0.00002 -0.00004 1.91197 A18 1.90885 -0.00000 0.00001 -0.00004 -0.00003 1.90882 A19 1.98838 -0.00001 0.00002 -0.00012 -0.00011 1.98827 A20 1.87994 0.00001 0.00000 0.00005 0.00005 1.87999 A21 1.89164 0.00001 -0.00005 0.00008 0.00003 1.89168 A22 1.87987 0.00001 0.00008 0.00003 0.00010 1.87997 D1 3.07559 0.00026 0.00055 0.00022 0.00077 3.07636 D2 1.01389 -0.00011 0.00025 0.00037 0.00062 1.01451 D3 -1.04946 -0.00013 0.00039 0.00030 0.00069 -1.04876 D4 -1.07634 0.00025 0.00036 0.00013 0.00049 -1.07585 D5 -3.13804 -0.00012 0.00006 0.00028 0.00034 -3.13770 D6 1.08180 -0.00014 0.00020 0.00021 0.00041 1.08221 D7 3.08228 -0.00001 -0.00029 -0.00022 -0.00052 3.08177 D8 -1.14414 -0.00000 -0.00032 -0.00018 -0.00050 -1.14464 D9 0.96033 -0.00000 -0.00020 -0.00026 -0.00046 0.95987 D10 0.94665 0.00000 -0.00002 -0.00021 -0.00023 0.94642 D11 3.00341 0.00000 -0.00005 -0.00016 -0.00021 3.00320 D12 -1.17530 0.00000 0.00007 -0.00024 -0.00017 -1.17547 D13 -2.98451 -0.00123 0.00000 0.00000 -0.00000 -2.98451 D14 -0.88172 -0.00057 -0.00002 0.00005 0.00003 -0.88168 D15 1.18998 -0.00058 -0.00034 0.00017 -0.00017 1.18981 D16 -0.92101 -0.00062 0.00006 -0.00013 -0.00007 -0.92107 D17 1.18179 0.00004 0.00004 -0.00007 -0.00003 1.18176 D18 -3.02969 0.00004 -0.00028 0.00004 -0.00024 -3.02993 D19 1.10213 -0.00061 0.00018 -0.00002 0.00016 1.10229 D20 -3.07826 0.00005 0.00015 0.00003 0.00019 -3.07807 D21 -1.00656 0.00005 -0.00016 0.00015 -0.00001 -1.00657 D22 -3.11577 0.00028 0.00075 -0.00009 0.00066 -3.11510 D23 1.08730 -0.00014 0.00074 -0.00010 0.00064 1.08794 D24 -1.01010 -0.00013 0.00095 -0.00021 0.00074 -1.00936 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001510 0.001800 YES RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-4.544714D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4592 -DE/DX = 0.0 ! ! R2 R(1,6) 1.459 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0153 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5196 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1022 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4279 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0954 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0986 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9622 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0927 -DE/DX = 0.0 ! ! R13 R(6,9) 1.102 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.1576 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6176 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.1681 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.8575 -DE/DX = 0.0 ! ! A5 A(1,2,13) 108.1109 -DE/DX = 0.0005 ! ! A6 A(1,2,14) 113.3915 -DE/DX = -0.0005 ! ! A7 A(3,2,13) 107.9404 -DE/DX = 0.0001 ! ! A8 A(3,2,14) 109.507 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.8038 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.6118 -DE/DX = 0.0001 ! ! A11 A(2,3,11) 108.9792 -DE/DX = 0.0001 ! ! A12 A(2,3,12) 110.3648 -DE/DX = -0.0001 ! ! A13 A(4,3,11) 111.0263 -DE/DX = 0.0005 ! ! A14 A(4,3,12) 110.6403 -DE/DX = -0.0005 ! ! A15 A(11,3,12) 108.2129 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.9411 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5498 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.3688 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.9257 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.7128 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3831 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.7085 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 176.2185 -DE/DX = 0.0003 ! ! D2 D(6,1,2,13) 58.0917 -DE/DX = -0.0001 ! ! D3 D(6,1,2,14) -60.1294 -DE/DX = -0.0001 ! ! D4 D(10,1,2,3) -61.6696 -DE/DX = 0.0002 ! ! D5 D(10,1,2,13) -179.7964 -DE/DX = -0.0001 ! ! D6 D(10,1,2,14) 61.9825 -DE/DX = -0.0001 ! ! D7 D(2,1,6,7) 176.6018 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.5546 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 55.023 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 54.239 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 172.0826 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -67.3399 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -171.0001 -DE/DX = -0.0012 ! ! D14 D(1,2,3,11) -50.5186 -DE/DX = -0.0006 ! ! D15 D(1,2,3,12) 68.181 -DE/DX = -0.0006 ! ! D16 D(13,2,3,4) -52.7697 -DE/DX = -0.0006 ! ! D17 D(13,2,3,11) 67.7117 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) -173.5887 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) 63.1475 -DE/DX = -0.0006 ! ! D20 D(14,2,3,11) -176.3711 -DE/DX = 0.0001 ! ! D21 D(14,2,3,12) -57.6715 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -178.5203 -DE/DX = 0.0003 ! ! D23 D(11,3,4,5) 62.2979 -DE/DX = -0.0001 ! ! D24 D(12,3,4,5) -57.8745 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02221966 RMS(Int)= 0.01634419 Iteration 2 RMS(Cart)= 0.00040169 RMS(Int)= 0.01634210 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.01634210 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01634210 Iteration 1 RMS(Cart)= 0.01417983 RMS(Int)= 0.01043832 Iteration 2 RMS(Cart)= 0.00905616 RMS(Int)= 0.01158052 Iteration 3 RMS(Cart)= 0.00578503 RMS(Int)= 0.01328493 Iteration 4 RMS(Cart)= 0.00369612 RMS(Int)= 0.01463923 Iteration 5 RMS(Cart)= 0.00236181 RMS(Int)= 0.01558387 Iteration 6 RMS(Cart)= 0.00150933 RMS(Int)= 0.01621395 Iteration 7 RMS(Cart)= 0.00096461 RMS(Int)= 0.01662613 Iteration 8 RMS(Cart)= 0.00061651 RMS(Int)= 0.01689313 Iteration 9 RMS(Cart)= 0.00039404 RMS(Int)= 0.01706517 Iteration 10 RMS(Cart)= 0.00025185 RMS(Int)= 0.01717568 Iteration 11 RMS(Cart)= 0.00016097 RMS(Int)= 0.01724653 Iteration 12 RMS(Cart)= 0.00010289 RMS(Int)= 0.01729190 Iteration 13 RMS(Cart)= 0.00006576 RMS(Int)= 0.01732094 Iteration 14 RMS(Cart)= 0.00004203 RMS(Int)= 0.01733952 Iteration 15 RMS(Cart)= 0.00002687 RMS(Int)= 0.01735139 Iteration 16 RMS(Cart)= 0.00001717 RMS(Int)= 0.01735899 Iteration 17 RMS(Cart)= 0.00001098 RMS(Int)= 0.01736384 Iteration 18 RMS(Cart)= 0.00000702 RMS(Int)= 0.01736695 Iteration 19 RMS(Cart)= 0.00000448 RMS(Int)= 0.01736893 Iteration 20 RMS(Cart)= 0.00000287 RMS(Int)= 0.01737020 Iteration 21 RMS(Cart)= 0.00000183 RMS(Int)= 0.01737101 Iteration 22 RMS(Cart)= 0.00000117 RMS(Int)= 0.01737153 Iteration 23 RMS(Cart)= 0.00000075 RMS(Int)= 0.01737186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.253227 -0.599274 0.120934 2 6 0 0.288917 0.416495 1.017650 3 6 0 1.644245 -0.009245 1.557026 4 8 0 1.919277 0.783040 2.713536 5 1 0 2.771768 0.522194 3.075680 6 6 0 -1.609852 -0.303593 -0.327410 7 1 0 -1.933421 -1.065119 -1.039126 8 1 0 -2.289496 -0.337386 0.527654 9 1 0 -1.717831 0.684802 -0.802848 10 1 0 0.351526 -0.696848 -0.688820 11 1 0 1.568648 -1.051367 1.886113 12 1 0 2.416314 0.049872 0.777613 13 1 0 -0.409537 0.440768 1.859266 14 1 0 0.352469 1.444117 0.624076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459385 0.000000 3 C 2.451712 1.519571 0.000000 4 O 3.654059 2.380852 1.428591 0.000000 5 H 4.374792 3.226640 1.964700 0.962252 0.000000 6 C 1.459065 2.435783 3.771855 4.783604 5.609058 7 H 2.094231 3.371097 4.544730 5.686954 6.449030 8 H 2.092940 2.730686 4.079412 4.873110 5.731292 9 H 2.155757 2.722726 4.165844 5.059956 5.935142 10 H 1.015356 2.038502 2.680997 4.027894 4.638436 11 H 2.576717 2.132266 1.095459 2.042698 2.310554 12 H 2.824724 2.172061 1.098667 2.128938 2.372877 13 H 2.031727 1.093958 2.124119 2.504057 3.406904 14 H 2.189855 1.102246 2.156697 2.694021 3.565572 6 7 8 9 10 6 C 0.000000 7 H 1.091402 0.000000 8 H 1.092791 1.763855 0.000000 9 H 1.102101 1.778913 1.772542 0.000000 10 H 2.032799 2.340795 2.929850 2.490822 0.000000 11 H 3.944834 4.563080 4.152163 4.587563 2.870078 12 H 4.189991 4.843959 4.728329 4.471258 2.640334 13 H 2.603148 3.604246 2.431658 2.976245 2.892426 14 H 2.794731 3.779921 3.187951 2.626559 2.511459 11 12 13 14 11 H 0.000000 12 H 1.777649 0.000000 13 H 2.477984 3.050935 0.000000 14 H 3.049470 2.495385 1.764386 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.0292520 2.0825804 1.9758378 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6709715715 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.16D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000573 0.020991 0.000783 Rot= 0.999963 -0.007570 0.000550 -0.004137 Ang= -0.99 deg. 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) = -249.776251407 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004195517 0.004376988 -0.007017990 2 6 -0.004682349 -0.005419487 0.009273476 3 6 -0.006494750 -0.010336340 0.008836470 4 8 0.004695182 0.007015732 -0.004981828 5 1 0.000172464 0.000190017 -0.000250471 6 6 -0.000224338 0.000598443 -0.000646842 7 1 0.000084898 0.000000178 0.000081194 8 1 0.000075683 0.000016677 0.000128930 9 1 -0.000179777 -0.000331492 0.000039842 10 1 -0.000420579 -0.000714891 -0.001073091 11 1 -0.000045128 -0.002062469 -0.005489493 12 1 0.001823404 0.004324939 0.002914106 13 1 0.002630883 0.004274944 0.002753116 14 1 -0.001631111 -0.001933239 -0.004567419 ------------------------------------------------------------------- Cartesian Forces: Max 0.010336340 RMS 0.004007187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009015708 RMS 0.002420455 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 23 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00184 0.00365 0.00402 0.01935 0.02590 Eigenvalues --- 0.04852 0.05073 0.05985 0.07154 0.07668 Eigenvalues --- 0.08762 0.10402 0.11377 0.11915 0.14305 Eigenvalues --- 0.15274 0.16099 0.16587 0.17295 0.18973 Eigenvalues --- 0.23742 0.25925 0.30209 0.32234 0.33410 Eigenvalues --- 0.33479 0.34288 0.34648 0.34974 0.35337 Eigenvalues --- 0.36359 0.39182 0.42031 0.45776 0.55320 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.69517752D-03 EMin= 1.84005101D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03688375 RMS(Int)= 0.00124265 Iteration 2 RMS(Cart)= 0.00119756 RMS(Int)= 0.00027099 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00027099 Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000647 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000742 Iteration 4 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000817 Iteration 5 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000870 Iteration 6 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75784 0.00116 0.00000 0.00196 0.00196 2.75980 R2 2.75723 0.00041 0.00000 0.00096 0.00096 2.75819 R3 1.91875 0.00067 0.00000 0.00050 0.00050 1.91924 R4 2.87157 0.00074 0.00000 0.00148 0.00148 2.87305 R5 2.06728 0.00053 0.00000 0.00043 0.00043 2.06771 R6 2.08294 -0.00027 0.00000 -0.00011 -0.00011 2.08283 R7 2.69965 0.00070 0.00000 -0.00054 -0.00054 2.69910 R8 2.07012 0.00032 0.00000 0.00033 0.00033 2.07045 R9 2.07618 -0.00055 0.00000 -0.00065 -0.00065 2.07553 R10 1.81839 0.00001 0.00000 0.00006 0.00006 1.81845 R11 2.06245 -0.00008 0.00000 -0.00018 -0.00018 2.06227 R12 2.06508 0.00005 0.00000 -0.00018 -0.00018 2.06490 R13 2.08267 -0.00030 0.00000 -0.00043 -0.00043 2.08224 A1 1.97487 -0.00033 0.00000 -0.00378 -0.00378 1.97108 A2 1.91309 0.00107 0.00000 0.00273 0.00272 1.91582 A3 1.90520 -0.00065 0.00000 -0.00225 -0.00225 1.90295 A4 1.93310 0.00134 0.00000 0.00611 0.00568 1.93878 A5 1.82448 0.00580 0.00000 0.05084 0.05093 1.87541 A6 2.03860 -0.00648 0.00000 -0.05367 -0.05345 1.98515 A7 1.87821 -0.00266 0.00000 -0.00520 -0.00577 1.87244 A8 1.91401 0.00241 0.00000 0.00917 0.00873 1.92275 A9 1.86589 -0.00023 0.00000 -0.00279 -0.00221 1.86368 A10 1.87935 0.00036 0.00000 0.00358 0.00300 1.88235 A11 1.88768 -0.00102 0.00000 0.00360 0.00308 1.89076 A12 1.93895 0.00107 0.00000 -0.00365 -0.00417 1.93478 A13 1.87306 0.00621 0.00000 0.05480 0.05468 1.92774 A14 1.99234 -0.00611 0.00000 -0.05473 -0.05479 1.93755 A15 1.88893 -0.00014 0.00000 0.00096 0.00144 1.89037 A16 1.90170 -0.00013 0.00000 0.00002 0.00002 1.90172 A17 1.91202 -0.00017 0.00000 -0.00045 -0.00045 1.91157 A18 1.90876 -0.00024 0.00000 -0.00094 -0.00094 1.90783 A19 1.98821 0.00041 0.00000 0.00005 0.00005 1.98826 A20 1.87999 0.00010 0.00000 0.00068 0.00068 1.88067 A21 1.89167 -0.00008 0.00000 0.00024 0.00024 1.89191 A22 1.88005 -0.00004 0.00000 0.00048 0.00048 1.88053 D1 3.04526 0.00068 0.00000 0.03175 0.03178 3.07704 D2 1.02712 -0.00002 0.00000 0.00726 0.00677 1.03389 D3 -1.03025 -0.00020 0.00000 0.00482 0.00529 -1.02496 D4 -1.10700 0.00039 0.00000 0.02824 0.02826 -1.07874 D5 -3.12514 -0.00030 0.00000 0.00375 0.00326 -3.12189 D6 1.10068 -0.00049 0.00000 0.00130 0.00177 1.10245 D7 3.08177 0.00044 0.00000 0.00011 0.00011 3.08188 D8 -1.14465 0.00033 0.00000 0.00012 0.00013 -1.14452 D9 0.95988 0.00038 0.00000 0.00010 0.00010 0.95998 D10 0.94643 -0.00024 0.00000 0.00082 0.00081 0.94724 D11 3.00320 -0.00035 0.00000 0.00083 0.00083 3.00403 D12 -1.17546 -0.00030 0.00000 0.00081 0.00080 -1.17465 D13 -2.82744 -0.00902 0.00000 0.00000 -0.00000 -2.82744 D14 -0.80846 -0.00208 0.00000 0.06781 0.06783 -0.74062 D15 1.26223 -0.00226 0.00000 0.06909 0.06904 1.33128 D16 -0.84301 -0.00291 0.00000 0.06056 0.06054 -0.78247 D17 1.17597 0.00402 0.00000 0.12837 0.12837 1.30435 D18 -3.03653 0.00384 0.00000 0.12964 0.12959 -2.90694 D19 1.18059 -0.00339 0.00000 0.05921 0.05930 1.23989 D20 -3.08361 0.00355 0.00000 0.12703 0.12713 -2.95648 D21 -1.01293 0.00337 0.00000 0.12830 0.12835 -0.88458 D22 3.13235 0.00176 0.00000 0.05418 0.05416 -3.09667 D23 1.10376 -0.00039 0.00000 0.02028 0.01953 1.12329 D24 -0.98939 -0.00076 0.00000 0.01470 0.01546 -0.97392 Item Value Threshold Converged? Maximum Force 0.003699 0.000450 NO RMS Force 0.001441 0.000300 NO Maximum Displacement 0.126289 0.001800 NO RMS Displacement 0.036825 0.001200 NO Predicted change in Energy=-1.481366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.266598 -0.615750 0.135382 2 6 0 0.276877 0.396734 1.036682 3 6 0 1.638007 -0.020204 1.570503 4 8 0 1.913570 0.767226 2.729845 5 1 0 2.790378 0.544542 3.057884 6 6 0 -1.611228 -0.296484 -0.334079 7 1 0 -1.938027 -1.054717 -1.047684 8 1 0 -2.303004 -0.314621 0.511558 9 1 0 -1.693818 0.691733 -0.814423 10 1 0 0.346612 -0.726442 -0.666618 11 1 0 1.594965 -1.083482 1.831273 12 1 0 2.415970 0.116701 0.807386 13 1 0 -0.399647 0.470525 1.893488 14 1 0 0.335743 1.402695 0.590145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460421 0.000000 3 C 2.458001 1.520355 0.000000 4 O 3.660191 2.383869 1.428305 0.000000 5 H 4.385476 3.228745 1.964484 0.962283 0.000000 6 C 1.459574 2.434025 3.776413 4.789918 5.620220 7 H 2.094281 3.370028 4.551170 5.694208 6.463059 8 H 2.092639 2.727190 4.091408 4.885764 5.758860 9 H 2.156060 2.719789 4.158820 5.057745 5.926587 10 H 1.015620 2.041475 2.677907 4.027699 4.632419 11 H 2.561296 2.135362 1.095634 2.081841 2.363059 12 H 2.860813 2.169497 1.098325 2.090798 2.321200 13 H 2.070901 1.094187 2.120653 2.477599 3.396697 14 H 2.154935 1.102187 2.163709 2.733437 3.584884 6 7 8 9 10 6 C 0.000000 7 H 1.091306 0.000000 8 H 1.092696 1.764139 0.000000 9 H 1.101873 1.778802 1.772592 0.000000 10 H 2.031892 2.339348 2.928850 2.489261 0.000000 11 H 3.948138 4.557549 4.186521 4.578994 2.815195 12 H 4.206185 4.875531 4.747871 4.455478 2.676905 13 H 2.649204 3.652871 2.479708 3.009417 2.922973 14 H 2.744466 3.727115 3.149339 2.568540 2.472407 11 12 13 14 11 H 0.000000 12 H 1.778436 0.000000 13 H 2.529285 3.038504 0.000000 14 H 3.050756 2.455264 1.763077 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.1251379 2.0772556 1.9701928 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.5602552522 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.12D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.006250 -0.010994 0.013212 Rot= 0.999999 -0.000561 0.001008 0.001080 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.777751533 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001178184 0.001701353 -0.002185672 2 6 -0.001880115 -0.001334239 0.003089694 3 6 -0.000877229 -0.002975662 0.001391574 4 8 0.000934348 0.002106390 -0.001571935 5 1 0.000020399 0.000047141 -0.000174059 6 6 0.000149444 -0.000105621 -0.000081898 7 1 -0.000028234 0.000007980 0.000020149 8 1 -0.000033945 0.000028228 -0.000011494 9 1 -0.000077123 0.000015727 -0.000020558 10 1 0.000037414 -0.000005439 0.000071447 11 1 0.000232147 -0.000159166 -0.000454287 12 1 0.000096893 0.000485832 0.000369187 13 1 0.000204552 0.000546774 0.000079936 14 1 0.000043266 -0.000359298 -0.000522083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003089694 RMS 0.001032452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002804997 RMS 0.000634628 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 23 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.50D-03 DEPred=-1.48D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 1.9224D+00 9.4667D-01 Trust test= 1.01D+00 RLast= 3.16D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00365 0.00401 0.01893 0.02585 Eigenvalues --- 0.04840 0.05115 0.05935 0.07158 0.07674 Eigenvalues --- 0.08788 0.10444 0.11376 0.11896 0.14303 Eigenvalues --- 0.15274 0.16098 0.16589 0.17300 0.19044 Eigenvalues --- 0.23770 0.25933 0.30199 0.32239 0.33416 Eigenvalues --- 0.33481 0.34290 0.34644 0.34974 0.35343 Eigenvalues --- 0.36377 0.39213 0.42010 0.45781 0.55320 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.70225217D-05 EMin= 1.84013352D-03 Quartic linear search produced a step of 0.13039. Iteration 1 RMS(Cart)= 0.01520374 RMS(Int)= 0.00034039 Iteration 2 RMS(Cart)= 0.00033055 RMS(Int)= 0.00004247 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00004247 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75980 -0.00023 0.00026 -0.00111 -0.00085 2.75894 R2 2.75819 0.00001 0.00013 -0.00064 -0.00052 2.75768 R3 1.91924 -0.00003 0.00006 -0.00022 -0.00016 1.91909 R4 2.87305 0.00035 0.00019 0.00116 0.00135 2.87440 R5 2.06771 -0.00003 0.00006 -0.00032 -0.00027 2.06745 R6 2.08283 -0.00011 -0.00001 0.00005 0.00004 2.08287 R7 2.69910 -0.00005 -0.00007 0.00015 0.00008 2.69918 R8 2.07045 0.00004 0.00004 0.00010 0.00014 2.07059 R9 2.07553 -0.00013 -0.00008 -0.00035 -0.00043 2.07510 R10 1.81845 -0.00005 0.00001 0.00001 0.00002 1.81847 R11 2.06227 -0.00001 -0.00002 -0.00004 -0.00006 2.06221 R12 2.06490 0.00001 -0.00002 0.00009 0.00007 2.06497 R13 2.08224 0.00003 -0.00006 0.00028 0.00022 2.08246 A1 1.97108 0.00029 -0.00049 0.00161 0.00112 1.97220 A2 1.91582 -0.00011 0.00035 -0.00152 -0.00116 1.91465 A3 1.90295 -0.00006 -0.00029 0.00081 0.00052 1.90347 A4 1.93878 0.00014 0.00074 0.00027 0.00092 1.93970 A5 1.87541 0.00126 0.00664 0.00086 0.00751 1.88292 A6 1.98515 -0.00131 -0.00697 -0.00022 -0.00717 1.97798 A7 1.87244 0.00005 -0.00075 0.00391 0.00307 1.87550 A8 1.92275 -0.00003 0.00114 -0.00486 -0.00380 1.91895 A9 1.86368 -0.00001 -0.00029 0.00053 0.00034 1.86402 A10 1.88235 -0.00066 0.00039 -0.00386 -0.00357 1.87878 A11 1.89076 0.00054 0.00040 0.00517 0.00551 1.89627 A12 1.93478 -0.00002 -0.00054 -0.00140 -0.00204 1.93274 A13 1.92774 0.00140 0.00713 -0.00156 0.00556 1.93330 A14 1.93755 -0.00109 -0.00714 0.00111 -0.00607 1.93148 A15 1.89037 -0.00011 0.00019 0.00064 0.00089 1.89126 A16 1.90172 -0.00018 0.00000 -0.00047 -0.00047 1.90125 A17 1.91157 0.00001 -0.00006 0.00041 0.00035 1.91192 A18 1.90783 0.00003 -0.00012 0.00030 0.00018 1.90800 A19 1.98826 0.00010 0.00001 0.00011 0.00012 1.98838 A20 1.88067 -0.00003 0.00009 -0.00034 -0.00025 1.88042 A21 1.89191 -0.00004 0.00003 0.00016 0.00019 1.89210 A22 1.88053 -0.00007 0.00006 -0.00069 -0.00063 1.87990 D1 3.07704 0.00063 0.00414 0.01454 0.01869 3.09573 D2 1.03389 -0.00027 0.00088 0.00917 0.00997 1.04386 D3 -1.02496 -0.00032 0.00069 0.00807 0.00883 -1.01614 D4 -1.07874 0.00067 0.00368 0.01559 0.01928 -1.05945 D5 -3.12189 -0.00022 0.00042 0.01022 0.01057 -3.11132 D6 1.10245 -0.00028 0.00023 0.00912 0.00942 1.11187 D7 3.08188 0.00003 0.00001 0.00119 0.00121 3.08309 D8 -1.14452 0.00001 0.00002 0.00120 0.00122 -1.14330 D9 0.95998 0.00001 0.00001 0.00061 0.00062 0.96061 D10 0.94724 0.00002 0.00011 0.00146 0.00157 0.94881 D11 3.00403 -0.00000 0.00011 0.00147 0.00158 3.00561 D12 -1.17465 -0.00000 0.00010 0.00088 0.00098 -1.17367 D13 -2.82744 -0.00280 -0.00000 0.00000 0.00000 -2.82744 D14 -0.74062 -0.00120 0.00884 -0.00115 0.00770 -0.73292 D15 1.33128 -0.00102 0.00900 0.00199 0.01098 1.34226 D16 -0.78247 -0.00118 0.00789 0.00350 0.01140 -0.77107 D17 1.30435 0.00043 0.01674 0.00236 0.01910 1.32345 D18 -2.90694 0.00061 0.01690 0.00550 0.02239 -2.88456 D19 1.23989 -0.00118 0.00773 0.00377 0.01152 1.25141 D20 -2.95648 0.00043 0.01658 0.00263 0.01922 -2.93726 D21 -0.88458 0.00061 0.01674 0.00577 0.02250 -0.86208 D22 -3.09667 0.00081 0.00706 0.04275 0.04980 -3.04688 D23 1.12329 -0.00025 0.00255 0.03968 0.04212 1.16541 D24 -0.97392 -0.00032 0.00202 0.03919 0.04132 -0.93260 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.050272 0.001800 NO RMS Displacement 0.015189 0.001200 NO Predicted change in Energy=-3.359803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.273207 -0.620537 0.142521 2 6 0 0.270863 0.387897 1.047265 3 6 0 1.636275 -0.027017 1.573715 4 8 0 1.908883 0.757344 2.735884 5 1 0 2.804260 0.571145 3.035274 6 6 0 -1.610761 -0.291812 -0.339605 7 1 0 -1.937579 -1.049019 -1.054240 8 1 0 -2.310320 -0.302218 0.499784 9 1 0 -1.681427 0.696135 -0.822665 10 1 0 0.346899 -0.736790 -0.653262 11 1 0 1.606363 -1.093570 1.823006 12 1 0 2.410745 0.128333 0.810904 13 1 0 -0.402056 0.466649 1.906283 14 1 0 0.330861 1.391916 0.596479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459971 0.000000 3 C 2.459005 1.521069 0.000000 4 O 3.658635 2.381393 1.428347 0.000000 5 H 4.388500 3.225501 1.964215 0.962291 0.000000 6 C 1.459300 2.434322 3.778115 4.790329 5.623781 7 H 2.094270 3.370203 4.552260 5.694142 6.467928 8 H 2.092557 2.727362 4.099351 4.891267 5.774981 9 H 2.155990 2.720861 4.156047 5.055427 5.917829 10 H 1.015537 2.040219 2.669400 4.019769 4.621105 11 H 2.565263 2.140111 1.095708 2.085844 2.382399 12 H 2.865509 2.168487 1.098097 2.086401 2.301903 13 H 2.075918 1.094045 2.123465 2.472484 3.400882 14 H 2.149638 1.102208 2.161588 2.733110 3.569186 6 7 8 9 10 6 C 0.000000 7 H 1.091272 0.000000 8 H 1.092734 1.763983 0.000000 9 H 1.101990 1.778990 1.772312 0.000000 10 H 2.031949 2.340323 2.929024 2.489192 0.000000 11 H 3.958483 4.565091 4.209223 4.583904 2.800972 12 H 4.203892 4.875741 4.750856 4.442614 2.674263 13 H 2.660873 3.663301 2.492162 3.022683 2.925828 14 H 2.735158 3.718717 3.139312 2.558786 2.468501 11 12 13 14 11 H 0.000000 12 H 1.778884 0.000000 13 H 2.544595 3.037460 0.000000 14 H 3.051050 2.443059 1.763200 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.1696566 2.0772454 1.9696973 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.5678627730 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.21D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.003198 -0.003652 0.004860 Rot= 1.000000 -0.000636 0.000472 0.000533 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.777785631 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000878104 0.001039010 -0.001642785 2 6 -0.001042500 -0.000938931 0.001829939 3 6 -0.000867013 -0.001563367 0.000848780 4 8 0.000989746 0.001484666 -0.001075369 5 1 -0.000039183 0.000022322 0.000015954 6 6 0.000055302 -0.000020335 0.000035380 7 1 -0.000011188 0.000002387 -0.000003596 8 1 -0.000013453 0.000003190 -0.000006384 9 1 -0.000031618 0.000003030 -0.000028166 10 1 0.000013834 -0.000009505 0.000030028 11 1 0.000044976 0.000022977 -0.000000695 12 1 -0.000033074 -0.000030181 0.000012758 13 1 0.000031334 0.000007982 -0.000028686 14 1 0.000024734 -0.000023244 0.000012842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001829939 RMS 0.000657216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001937597 RMS 0.000420612 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 23 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.41D-05 DEPred=-3.36D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.75D-02 DXNew= 1.9224D+00 2.9254D-01 Trust test= 1.01D+00 RLast= 9.75D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00187 0.00365 0.00398 0.01871 0.02561 Eigenvalues --- 0.04836 0.05129 0.05931 0.07156 0.07671 Eigenvalues --- 0.08782 0.10490 0.11377 0.11912 0.14300 Eigenvalues --- 0.15248 0.16089 0.16585 0.17301 0.19056 Eigenvalues --- 0.23704 0.25964 0.30222 0.32248 0.33413 Eigenvalues --- 0.33482 0.34289 0.34643 0.34975 0.35349 Eigenvalues --- 0.36363 0.39253 0.42023 0.45781 0.55315 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.68290601D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99521 0.00479 Iteration 1 RMS(Cart)= 0.00087567 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75894 -0.00003 0.00000 -0.00013 -0.00013 2.75881 R2 2.75768 -0.00000 0.00000 -0.00013 -0.00013 2.75755 R3 1.91909 -0.00001 0.00000 -0.00003 -0.00003 1.91905 R4 2.87440 0.00003 -0.00001 0.00002 0.00001 2.87441 R5 2.06745 -0.00004 0.00000 -0.00011 -0.00011 2.06734 R6 2.08287 -0.00003 -0.00000 -0.00002 -0.00003 2.08285 R7 2.69918 0.00015 -0.00000 0.00039 0.00039 2.69958 R8 2.07059 -0.00002 -0.00000 -0.00009 -0.00009 2.07050 R9 2.07510 -0.00004 0.00000 -0.00010 -0.00010 2.07501 R10 1.81847 -0.00004 -0.00000 -0.00007 -0.00007 1.81840 R11 2.06221 0.00000 0.00000 0.00001 0.00001 2.06222 R12 2.06497 0.00000 -0.00000 0.00002 0.00002 2.06499 R13 2.08246 0.00002 -0.00000 0.00006 0.00006 2.08252 A1 1.97220 0.00007 -0.00001 0.00043 0.00043 1.97263 A2 1.91465 -0.00003 0.00001 0.00001 0.00002 1.91467 A3 1.90347 -0.00000 -0.00000 0.00030 0.00030 1.90377 A4 1.93970 0.00005 -0.00000 0.00020 0.00020 1.93990 A5 1.88292 0.00076 -0.00004 0.00030 0.00026 1.88318 A6 1.97798 -0.00073 0.00003 -0.00005 -0.00001 1.97797 A7 1.87550 0.00007 -0.00001 0.00011 0.00010 1.87560 A8 1.91895 -0.00008 0.00002 -0.00050 -0.00048 1.91847 A9 1.86402 -0.00001 -0.00000 -0.00005 -0.00006 1.86396 A10 1.87878 0.00000 0.00002 -0.00009 -0.00007 1.87871 A11 1.89627 0.00021 -0.00003 0.00048 0.00045 1.89672 A12 1.93274 -0.00018 0.00001 -0.00003 -0.00002 1.93272 A13 1.93330 0.00076 -0.00003 -0.00014 -0.00016 1.93314 A14 1.93148 -0.00075 0.00003 0.00004 0.00007 1.93156 A15 1.89126 -0.00002 -0.00000 -0.00025 -0.00026 1.89100 A16 1.90125 0.00006 0.00000 0.00025 0.00025 1.90150 A17 1.91192 0.00000 -0.00000 0.00001 0.00001 1.91193 A18 1.90800 0.00001 -0.00000 0.00009 0.00009 1.90809 A19 1.98838 0.00005 -0.00000 0.00030 0.00030 1.98868 A20 1.88042 -0.00001 0.00000 -0.00014 -0.00014 1.88028 A21 1.89210 -0.00003 -0.00000 -0.00017 -0.00017 1.89193 A22 1.87990 -0.00002 0.00000 -0.00011 -0.00011 1.87979 D1 3.09573 0.00039 -0.00009 0.00123 0.00114 3.09687 D2 1.04386 -0.00018 -0.00005 0.00080 0.00075 1.04461 D3 -1.01614 -0.00024 -0.00004 0.00069 0.00065 -1.01548 D4 -1.05945 0.00042 -0.00009 0.00193 0.00183 -1.05762 D5 -3.11132 -0.00015 -0.00005 0.00149 0.00144 -3.10988 D6 1.11187 -0.00021 -0.00005 0.00139 0.00134 1.11321 D7 3.08309 0.00001 -0.00001 0.00123 0.00122 3.08431 D8 -1.14330 0.00000 -0.00001 0.00111 0.00111 -1.14220 D9 0.96061 0.00002 -0.00000 0.00123 0.00123 0.96183 D10 0.94881 0.00000 -0.00001 0.00070 0.00069 0.94950 D11 3.00561 -0.00001 -0.00001 0.00058 0.00058 3.00618 D12 -1.17367 0.00001 -0.00000 0.00070 0.00069 -1.17297 D13 -2.82744 -0.00194 -0.00000 0.00000 0.00000 -2.82744 D14 -0.73292 -0.00091 -0.00004 0.00005 0.00002 -0.73291 D15 1.34226 -0.00091 -0.00005 0.00002 -0.00003 1.34223 D16 -0.77107 -0.00095 -0.00005 0.00054 0.00049 -0.77058 D17 1.32345 0.00008 -0.00009 0.00060 0.00051 1.32395 D18 -2.88456 0.00008 -0.00011 0.00057 0.00046 -2.88410 D19 1.25141 -0.00096 -0.00006 0.00028 0.00023 1.25164 D20 -2.93726 0.00007 -0.00009 0.00034 0.00024 -2.93702 D21 -0.86208 0.00007 -0.00011 0.00031 0.00020 -0.86188 D22 -3.04688 0.00045 -0.00024 -0.00107 -0.00131 -3.04819 D23 1.16541 -0.00024 -0.00020 -0.00152 -0.00172 1.16369 D24 -0.93260 -0.00022 -0.00020 -0.00114 -0.00134 -0.93394 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003103 0.001800 NO RMS Displacement 0.000876 0.001200 YES Predicted change in Energy=-1.771596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.273607 -0.620424 0.142792 2 6 0 0.270609 0.387661 1.047726 3 6 0 1.636440 -0.026860 1.573412 4 8 0 1.909142 0.757291 2.735956 5 1 0 2.804249 0.570698 3.035792 6 6 0 -1.610846 -0.291655 -0.339971 7 1 0 -1.937896 -1.049565 -1.053765 8 1 0 -2.310675 -0.300808 0.499224 9 1 0 -1.681266 0.695722 -0.824307 10 1 0 0.346968 -0.737345 -0.652503 11 1 0 1.607598 -1.093469 1.822378 12 1 0 2.410455 0.129137 0.810345 13 1 0 -0.401894 0.466261 1.907011 14 1 0 0.330522 1.391812 0.597253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459902 0.000000 3 C 2.459120 1.521074 0.000000 4 O 3.658824 2.381499 1.428554 0.000000 5 H 4.388784 3.225716 1.964538 0.962255 0.000000 6 C 1.459231 2.434552 3.778361 4.790817 5.624277 7 H 2.094222 3.370367 4.552347 5.694420 6.468205 8 H 2.092568 2.727245 4.099834 4.891768 5.775478 9 H 2.156160 2.721989 4.156724 5.056708 5.919108 10 H 1.015519 2.040159 2.668750 4.019450 4.620901 11 H 2.565875 2.140415 1.095660 2.085873 2.381974 12 H 2.865599 2.168439 1.098047 2.086593 2.302752 13 H 2.076008 1.093987 2.123501 2.472394 3.400648 14 H 2.149558 1.102195 2.161234 2.732893 3.569317 6 7 8 9 10 6 C 0.000000 7 H 1.091280 0.000000 8 H 1.092746 1.763910 0.000000 9 H 1.102022 1.778914 1.772276 0.000000 10 H 2.032080 2.340747 2.929182 2.489363 0.000000 11 H 3.959424 4.565595 4.210927 4.585060 2.800187 12 H 4.203707 4.875695 4.750864 4.442441 2.673704 13 H 2.661753 3.663772 2.492730 3.024821 2.925846 14 H 2.735207 3.719127 3.138549 2.559818 2.468900 11 12 13 14 11 H 0.000000 12 H 1.778639 0.000000 13 H 2.545187 3.037373 0.000000 14 H 3.050979 2.442514 1.763106 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.1747148 2.0769128 1.9693918 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.5617382484 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.20D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000140 0.000109 0.000073 Rot= 1.000000 -0.000018 -0.000019 0.000006 Ang= -0.00 deg. 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) = -249.777785833 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000911185 0.000982213 -0.001611630 2 6 -0.001004746 -0.000874544 0.001809883 3 6 -0.000822735 -0.001537016 0.000960510 4 8 0.000903090 0.001454636 -0.001176620 5 1 -0.000001266 -0.000002193 -0.000002479 6 6 0.000017333 -0.000000191 0.000020263 7 1 -0.000000983 -0.000000937 -0.000003164 8 1 0.000001246 0.000000229 -0.000001038 9 1 -0.000004281 -0.000000784 -0.000009090 10 1 -0.000001428 -0.000005288 0.000009585 11 1 0.000002807 -0.000003583 0.000007798 12 1 -0.000008260 0.000000781 0.000000699 13 1 0.000004019 -0.000008096 -0.000006408 14 1 0.000004018 -0.000005227 0.000001692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001809883 RMS 0.000649570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001933068 RMS 0.000418579 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 23 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.02D-07 DEPred=-1.77D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.87D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00188 0.00349 0.00376 0.01904 0.02403 Eigenvalues --- 0.04876 0.05129 0.05949 0.07138 0.07667 Eigenvalues --- 0.08743 0.10229 0.11436 0.11889 0.14274 Eigenvalues --- 0.15137 0.16315 0.16614 0.17320 0.19062 Eigenvalues --- 0.23801 0.25922 0.30690 0.32273 0.33209 Eigenvalues --- 0.33491 0.34301 0.34635 0.34928 0.35374 Eigenvalues --- 0.36258 0.37770 0.43348 0.45699 0.55388 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.45927719D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29650 -0.29073 -0.00578 Iteration 1 RMS(Cart)= 0.00035968 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75881 -0.00003 -0.00004 -0.00004 -0.00008 2.75873 R2 2.75755 -0.00001 -0.00004 -0.00002 -0.00006 2.75749 R3 1.91905 -0.00001 -0.00001 -0.00001 -0.00002 1.91903 R4 2.87441 0.00002 0.00001 0.00005 0.00006 2.87447 R5 2.06734 -0.00001 -0.00003 0.00001 -0.00003 2.06731 R6 2.08285 -0.00001 -0.00001 -0.00000 -0.00001 2.08283 R7 2.69958 0.00001 0.00012 -0.00007 0.00005 2.69962 R8 2.07050 0.00001 -0.00003 0.00003 0.00001 2.07051 R9 2.07501 -0.00001 -0.00003 0.00001 -0.00002 2.07498 R10 1.81840 -0.00000 -0.00002 0.00001 -0.00001 1.81839 R11 2.06222 0.00000 0.00000 0.00001 0.00001 2.06223 R12 2.06499 -0.00000 0.00001 -0.00001 -0.00000 2.06499 R13 2.08252 0.00000 0.00002 -0.00001 0.00001 2.08253 A1 1.97263 0.00000 0.00013 -0.00006 0.00007 1.97270 A2 1.91467 0.00000 -0.00000 0.00007 0.00007 1.91475 A3 1.90377 0.00000 0.00009 0.00001 0.00010 1.90387 A4 1.93990 -0.00000 0.00006 -0.00009 -0.00002 1.93987 A5 1.88318 0.00076 0.00012 -0.00012 0.00000 1.88318 A6 1.97797 -0.00073 -0.00005 0.00009 0.00004 1.97801 A7 1.87560 0.00007 0.00005 -0.00004 0.00000 1.87561 A8 1.91847 -0.00004 -0.00016 0.00009 -0.00008 1.91840 A9 1.86396 -0.00001 -0.00001 0.00007 0.00006 1.86402 A10 1.87871 -0.00000 -0.00004 0.00007 0.00003 1.87874 A11 1.89672 0.00018 0.00017 -0.00009 0.00007 1.89680 A12 1.93272 -0.00017 -0.00002 -0.00004 -0.00006 1.93266 A13 1.93314 0.00078 -0.00002 -0.00005 -0.00007 1.93307 A14 1.93156 -0.00076 -0.00001 0.00003 0.00002 1.93157 A15 1.89100 0.00000 -0.00007 0.00008 0.00001 1.89101 A16 1.90150 -0.00001 0.00007 -0.00010 -0.00003 1.90147 A17 1.91193 -0.00000 0.00000 -0.00001 -0.00000 1.91193 A18 1.90809 -0.00000 0.00003 -0.00003 -0.00000 1.90809 A19 1.98868 0.00001 0.00009 -0.00003 0.00006 1.98873 A20 1.88028 0.00000 -0.00004 0.00003 -0.00001 1.88027 A21 1.89193 -0.00001 -0.00005 -0.00001 -0.00006 1.89187 A22 1.87979 -0.00000 -0.00004 0.00005 0.00001 1.87980 D1 3.09687 0.00039 0.00045 -0.00001 0.00043 3.09730 D2 1.04461 -0.00017 0.00028 0.00016 0.00044 1.04505 D3 -1.01548 -0.00022 0.00024 0.00010 0.00034 -1.01514 D4 -1.05762 0.00039 0.00065 0.00000 0.00066 -1.05696 D5 -3.10988 -0.00016 0.00049 0.00018 0.00067 -3.10921 D6 1.11321 -0.00022 0.00045 0.00012 0.00057 1.11379 D7 3.08431 0.00000 0.00037 0.00015 0.00052 3.08483 D8 -1.14220 0.00000 0.00033 0.00017 0.00051 -1.14169 D9 0.96183 0.00001 0.00037 0.00019 0.00056 0.96239 D10 0.94950 -0.00000 0.00021 0.00010 0.00031 0.94981 D11 3.00618 -0.00000 0.00018 0.00011 0.00029 3.00648 D12 -1.17297 0.00000 0.00021 0.00013 0.00034 -1.17263 D13 -2.82744 -0.00193 0.00000 0.00000 0.00000 -2.82744 D14 -0.73291 -0.00090 0.00005 -0.00008 -0.00003 -0.73293 D15 1.34223 -0.00089 0.00005 -0.00006 -0.00001 1.34223 D16 -0.77058 -0.00096 0.00021 -0.00022 -0.00001 -0.77059 D17 1.32395 0.00007 0.00026 -0.00030 -0.00004 1.32392 D18 -2.88410 0.00008 0.00027 -0.00028 -0.00002 -2.88411 D19 1.25164 -0.00096 0.00013 -0.00011 0.00002 1.25166 D20 -2.93702 0.00007 0.00018 -0.00019 -0.00001 -2.93702 D21 -0.86188 0.00008 0.00019 -0.00017 0.00001 -0.86187 D22 -3.04819 0.00044 -0.00010 0.00011 0.00001 -3.04818 D23 1.16369 -0.00021 -0.00027 0.00021 -0.00006 1.16363 D24 -0.93394 -0.00023 -0.00016 0.00013 -0.00003 -0.93397 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001289 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-1.045928D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4592 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0155 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5211 -DE/DX = 0.0 ! ! R5 R(2,13) 1.094 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1022 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4286 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0957 -DE/DX = 0.0 ! ! R9 R(3,12) 1.098 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9623 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0927 -DE/DX = 0.0 ! ! R13 R(6,9) 1.102 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.0234 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.7026 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.078 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1479 -DE/DX = 0.0 ! ! A5 A(1,2,13) 107.8985 -DE/DX = 0.0008 ! ! A6 A(1,2,14) 113.3294 -DE/DX = -0.0007 ! ! A7 A(3,2,13) 107.4641 -DE/DX = 0.0001 ! ! A8 A(3,2,14) 109.9205 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.6421 -DE/DX = 0.0 ! ! A11 A(2,3,11) 108.6742 -DE/DX = 0.0002 ! ! A12 A(2,3,12) 110.7366 -DE/DX = -0.0002 ! ! A13 A(4,3,11) 110.7607 -DE/DX = 0.0008 ! ! A14 A(4,3,12) 110.67 -DE/DX = -0.0008 ! ! A15 A(11,3,12) 108.3466 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.9479 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5457 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.3254 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.9428 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.7323 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3996 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.7041 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.4374 -DE/DX = 0.0004 ! ! D2 D(6,1,2,13) 59.8517 -DE/DX = -0.0002 ! ! D3 D(6,1,2,14) -58.1829 -DE/DX = -0.0002 ! ! D4 D(10,1,2,3) -60.5972 -DE/DX = 0.0004 ! ! D5 D(10,1,2,13) -178.183 -DE/DX = -0.0002 ! ! D6 D(10,1,2,14) 63.7825 -DE/DX = -0.0002 ! ! D7 D(2,1,6,7) 176.7177 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.443 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 55.1089 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 54.4024 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 172.2417 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -67.2064 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -162.0002 -DE/DX = -0.0019 ! ! D14 D(1,2,3,11) -41.9924 -DE/DX = -0.0009 ! ! D15 D(1,2,3,12) 76.9042 -DE/DX = -0.0009 ! ! D16 D(13,2,3,4) -44.1508 -DE/DX = -0.001 ! ! D17 D(13,2,3,11) 75.8569 -DE/DX = 0.0001 ! ! D18 D(13,2,3,12) -165.2465 -DE/DX = 0.0001 ! ! D19 D(14,2,3,4) 71.7135 -DE/DX = -0.001 ! ! D20 D(14,2,3,11) -168.2788 -DE/DX = 0.0001 ! ! D21 D(14,2,3,12) -49.3822 -DE/DX = 0.0001 ! ! D22 D(2,3,4,5) -174.6483 -DE/DX = 0.0004 ! ! D23 D(11,3,4,5) 66.6743 -DE/DX = -0.0002 ! ! D24 D(12,3,4,5) -53.5109 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02210104 RMS(Int)= 0.01634323 Iteration 2 RMS(Cart)= 0.00039722 RMS(Int)= 0.01634116 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.01634116 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01634116 Iteration 1 RMS(Cart)= 0.01409812 RMS(Int)= 0.01043629 Iteration 2 RMS(Cart)= 0.00900098 RMS(Int)= 0.01157840 Iteration 3 RMS(Cart)= 0.00574827 RMS(Int)= 0.01328237 Iteration 4 RMS(Cart)= 0.00367184 RMS(Int)= 0.01463610 Iteration 5 RMS(Cart)= 0.00234586 RMS(Int)= 0.01558022 Iteration 6 RMS(Cart)= 0.00149890 RMS(Int)= 0.01620987 Iteration 7 RMS(Cart)= 0.00095780 RMS(Int)= 0.01662171 Iteration 8 RMS(Cart)= 0.00061207 RMS(Int)= 0.01688846 Iteration 9 RMS(Cart)= 0.00039115 RMS(Int)= 0.01706031 Iteration 10 RMS(Cart)= 0.00024997 RMS(Int)= 0.01717069 Iteration 11 RMS(Cart)= 0.00015975 RMS(Int)= 0.01724145 Iteration 12 RMS(Cart)= 0.00010210 RMS(Int)= 0.01728676 Iteration 13 RMS(Cart)= 0.00006525 RMS(Int)= 0.01731575 Iteration 14 RMS(Cart)= 0.00004170 RMS(Int)= 0.01733429 Iteration 15 RMS(Cart)= 0.00002665 RMS(Int)= 0.01734615 Iteration 16 RMS(Cart)= 0.00001703 RMS(Int)= 0.01735373 Iteration 17 RMS(Cart)= 0.00001088 RMS(Int)= 0.01735858 Iteration 18 RMS(Cart)= 0.00000696 RMS(Int)= 0.01736167 Iteration 19 RMS(Cart)= 0.00000445 RMS(Int)= 0.01736365 Iteration 20 RMS(Cart)= 0.00000284 RMS(Int)= 0.01736492 Iteration 21 RMS(Cart)= 0.00000182 RMS(Int)= 0.01736573 Iteration 22 RMS(Cart)= 0.00000116 RMS(Int)= 0.01736624 Iteration 23 RMS(Cart)= 0.00000074 RMS(Int)= 0.01736657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.267246 -0.615105 0.147189 2 6 0 0.299829 0.427513 0.997472 3 6 0 1.658896 0.012303 1.539992 4 8 0 1.860241 0.696914 2.778324 5 1 0 2.738074 0.487287 3.112352 6 6 0 -1.615726 -0.303787 -0.315440 7 1 0 -1.960956 -1.089470 -0.989724 8 1 0 -2.294645 -0.277726 0.540510 9 1 0 -1.697303 0.663336 -0.837608 10 1 0 0.333557 -0.764970 -0.657780 11 1 0 1.616574 -1.058481 1.768393 12 1 0 2.454013 0.177245 0.800829 13 1 0 -0.383649 0.482915 1.849895 14 1 0 0.358140 1.440482 0.566941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460003 0.000000 3 C 2.458366 1.521115 0.000000 4 O 3.629114 2.383044 1.429231 0.000000 5 H 4.363417 3.228209 1.965338 0.962346 0.000000 6 C 1.459227 2.434725 3.776994 4.759740 5.597422 7 H 2.094337 3.370658 4.551559 5.656050 6.433823 8 H 2.092576 2.727172 4.088222 4.818797 5.703321 9 H 2.156224 2.722438 4.164240 5.072693 5.941864 10 H 1.015578 2.040346 2.681581 4.034189 4.643678 11 H 2.524611 2.129863 1.095690 2.039791 2.335249 12 H 2.908662 2.177571 1.098080 2.129110 2.349459 13 H 2.029386 1.094001 2.118845 2.437790 3.367339 14 H 2.189232 1.102208 2.162981 2.774782 3.612725 6 7 8 9 10 6 C 0.000000 7 H 1.091394 0.000000 8 H 1.092823 1.764056 0.000000 9 H 1.102108 1.779039 1.772463 0.000000 10 H 2.032140 2.340999 2.929292 2.489336 0.000000 11 H 3.919144 4.517399 4.173117 4.553864 2.760181 12 H 4.247379 4.929767 4.777501 4.489342 2.740738 13 H 2.612583 3.608840 2.438230 2.996817 2.891373 14 H 2.777988 3.768563 3.160729 2.607980 2.522809 11 12 13 14 11 H 0.000000 12 H 1.778905 0.000000 13 H 2.526546 3.040774 0.000000 14 H 3.044989 2.458283 1.764414 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.4692179 2.0913475 1.9891981 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6873333487 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.29D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000669 0.020624 -0.000776 Rot= 0.999963 -0.007546 0.000465 -0.004004 Ang= -0.98 deg. 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) = -249.775284578 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004278267 0.004227784 -0.007822803 2 6 -0.005026329 -0.004934354 0.010363406 3 6 -0.006475130 -0.012064538 0.007489994 4 8 0.004906827 0.008187488 -0.004302192 5 1 0.000228303 0.000176615 -0.000122755 6 6 -0.000204284 0.000559277 -0.000619595 7 1 0.000084567 0.000000806 0.000075536 8 1 0.000066550 0.000025263 0.000130115 9 1 -0.000188327 -0.000322669 0.000053222 10 1 -0.000406626 -0.000720931 -0.000983839 11 1 0.000327444 -0.001580756 -0.005687573 12 1 0.001483233 0.004134070 0.003418842 13 1 0.002609290 0.004441936 0.002470006 14 1 -0.001683785 -0.002129991 -0.004462365 ------------------------------------------------------------------- Cartesian Forces: Max 0.012064538 RMS 0.004186465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009554742 RMS 0.002516978 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 24 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00188 0.00349 0.00377 0.01901 0.02402 Eigenvalues --- 0.04885 0.05070 0.06062 0.07138 0.07668 Eigenvalues --- 0.08743 0.10270 0.11408 0.11889 0.14291 Eigenvalues --- 0.15145 0.16305 0.16621 0.17320 0.18977 Eigenvalues --- 0.23814 0.25903 0.30705 0.32270 0.33198 Eigenvalues --- 0.33485 0.34299 0.34639 0.34929 0.35363 Eigenvalues --- 0.36252 0.37745 0.43387 0.45701 0.55390 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.75781797D-03 EMin= 1.88466889D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03760070 RMS(Int)= 0.00129295 Iteration 2 RMS(Cart)= 0.00124924 RMS(Int)= 0.00028841 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00028841 Iteration 1 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000732 Iteration 2 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000931 Iteration 4 RMS(Cart)= 0.00000256 RMS(Int)= 0.00001026 Iteration 5 RMS(Cart)= 0.00000163 RMS(Int)= 0.00001092 Iteration 6 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001136 Iteration 7 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75901 0.00124 0.00000 0.00092 0.00092 2.75993 R2 2.75754 0.00039 0.00000 -0.00009 -0.00009 2.75745 R3 1.91916 0.00065 0.00000 0.00016 0.00016 1.91932 R4 2.87449 0.00102 0.00000 0.00384 0.00384 2.87833 R5 2.06736 0.00052 0.00000 -0.00011 -0.00011 2.06725 R6 2.08287 -0.00030 0.00000 -0.00021 -0.00021 2.08266 R7 2.70085 0.00090 0.00000 0.00086 0.00086 2.70171 R8 2.07055 0.00035 0.00000 0.00046 0.00046 2.07102 R9 2.07507 -0.00061 0.00000 -0.00124 -0.00124 2.07383 R10 1.81857 0.00013 0.00000 0.00012 0.00012 1.81869 R11 2.06244 -0.00007 0.00000 -0.00009 -0.00009 2.06234 R12 2.06514 0.00006 0.00000 -0.00009 -0.00009 2.06504 R13 2.08268 -0.00029 0.00000 -0.00006 -0.00006 2.08262 A1 1.97274 -0.00033 0.00000 -0.00192 -0.00192 1.97083 A2 1.91475 0.00102 0.00000 0.00286 0.00286 1.91761 A3 1.90380 -0.00060 0.00000 -0.00042 -0.00041 1.90338 A4 1.93886 0.00137 0.00000 0.00711 0.00661 1.94548 A5 1.82068 0.00597 0.00000 0.05195 0.05200 1.87268 A6 2.03685 -0.00666 0.00000 -0.05431 -0.05409 1.98277 A7 1.86933 -0.00249 0.00000 -0.00350 -0.00414 1.86518 A8 1.92081 0.00238 0.00000 0.00703 0.00655 1.92736 A9 1.86593 -0.00028 0.00000 -0.00276 -0.00214 1.86378 A10 1.87983 0.00065 0.00000 0.00267 0.00203 1.88186 A11 1.88241 -0.00092 0.00000 0.00687 0.00634 1.88875 A12 1.94537 0.00093 0.00000 -0.00383 -0.00439 1.94097 A13 1.86810 0.00636 0.00000 0.05469 0.05453 1.92264 A14 1.99245 -0.00641 0.00000 -0.05559 -0.05568 1.93677 A15 1.89134 -0.00016 0.00000 0.00061 0.00110 1.89244 A16 1.90170 -0.00006 0.00000 -0.00081 -0.00081 1.90089 A17 1.91198 -0.00017 0.00000 -0.00031 -0.00031 1.91167 A18 1.90802 -0.00023 0.00000 -0.00060 -0.00060 1.90742 A19 1.98868 0.00041 0.00000 0.00130 0.00130 1.98998 A20 1.88027 0.00010 0.00000 0.00027 0.00027 1.88054 A21 1.89187 -0.00008 0.00000 -0.00063 -0.00063 1.89124 A22 1.87988 -0.00004 0.00000 -0.00006 -0.00006 1.87981 D1 3.06592 0.00083 0.00000 0.03229 0.03232 3.09824 D2 1.05753 -0.00014 0.00000 0.00478 0.00425 1.06178 D3 -0.99622 -0.00031 0.00000 0.00174 0.00224 -0.99399 D4 -1.08840 0.00058 0.00000 0.03251 0.03254 -1.05586 D5 -3.09678 -0.00040 0.00000 0.00500 0.00447 -3.09231 D6 1.13265 -0.00056 0.00000 0.00196 0.00246 1.13510 D7 3.08483 0.00043 0.00000 0.00491 0.00491 3.08974 D8 -1.14170 0.00032 0.00000 0.00470 0.00470 -1.13700 D9 0.96239 0.00037 0.00000 0.00505 0.00505 0.96745 D10 0.94982 -0.00023 0.00000 0.00284 0.00284 0.95266 D11 3.00648 -0.00033 0.00000 0.00264 0.00264 3.00911 D12 -1.17261 -0.00028 0.00000 0.00299 0.00299 -1.16962 D13 -2.67036 -0.00955 0.00000 0.00000 0.00000 -2.67036 D14 -0.65959 -0.00228 0.00000 0.06855 0.06859 -0.59100 D15 1.41451 -0.00250 0.00000 0.07136 0.07131 1.48582 D16 -0.69243 -0.00318 0.00000 0.06310 0.06308 -0.62935 D17 1.31834 0.00410 0.00000 0.13165 0.13167 1.45001 D18 -2.89075 0.00387 0.00000 0.13446 0.13440 -2.75636 D19 1.32985 -0.00366 0.00000 0.06154 0.06163 1.39148 D20 -2.94257 0.00362 0.00000 0.13009 0.13021 -2.81235 D21 -0.86847 0.00339 0.00000 0.13290 0.13294 -0.73553 D22 -3.08385 0.00189 0.00000 0.04534 0.04528 -3.03857 D23 1.17913 -0.00055 0.00000 0.00859 0.00784 1.18697 D24 -0.91366 -0.00085 0.00000 0.00388 0.00470 -0.90896 Item Value Threshold Converged? Maximum Force 0.003768 0.000450 NO RMS Force 0.001443 0.000300 NO Maximum Displacement 0.127526 0.001800 NO RMS Displacement 0.037505 0.001200 NO Predicted change in Energy=-1.521537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.282284 -0.629601 0.161017 2 6 0 0.287638 0.407703 1.016719 3 6 0 1.654440 0.000449 1.551484 4 8 0 1.858087 0.678379 2.793635 5 1 0 2.753903 0.505648 3.100086 6 6 0 -1.618109 -0.296743 -0.322694 7 1 0 -1.968338 -1.081104 -0.995860 8 1 0 -2.307728 -0.251859 0.523806 9 1 0 -1.675673 0.667426 -0.853388 10 1 0 0.327094 -0.794069 -0.634706 11 1 0 1.651404 -1.084079 1.709173 12 1 0 2.449693 0.244728 0.835771 13 1 0 -0.372854 0.514582 1.882190 14 1 0 0.342529 1.396995 0.534112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460492 0.000000 3 C 2.466022 1.523147 0.000000 4 O 3.636299 2.386840 1.429685 0.000000 5 H 4.375539 3.229934 1.965251 0.962411 0.000000 6 C 1.459178 2.433546 3.782915 4.769309 5.610147 7 H 2.094039 3.369933 4.558864 5.665472 6.449350 8 H 2.092063 2.722850 4.101044 4.834406 5.729846 9 H 2.157042 2.723848 4.161481 5.078223 5.939467 10 H 1.015661 2.042797 2.678158 4.033059 4.639756 11 H 2.518429 2.136530 1.095936 2.079671 2.382724 12 H 2.946768 2.175726 1.097426 2.090761 2.299510 13 H 2.068766 1.093943 2.117457 2.415504 3.355586 14 H 2.153295 1.102099 2.169446 2.814031 3.632278 6 7 8 9 10 6 C 0.000000 7 H 1.091345 0.000000 8 H 1.092773 1.764148 0.000000 9 H 1.102076 1.778569 1.772355 0.000000 10 H 2.031872 2.341331 2.928896 2.488949 0.000000 11 H 3.929135 4.518821 4.215733 4.550157 2.707705 12 H 4.264065 4.963033 4.793430 4.477787 2.783312 13 H 2.659027 3.657179 2.485232 3.033823 2.921859 14 H 2.728913 3.717780 3.121328 2.555497 2.483371 11 12 13 14 11 H 0.000000 12 H 1.779276 0.000000 13 H 2.585202 3.022347 0.000000 14 H 3.041323 2.420507 1.762878 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.5990847 2.0835636 1.9815622 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.5347750517 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.33D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.006572 -0.010203 0.012663 Rot= 0.999999 -0.000886 0.000692 0.001151 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.776814263 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001495212 0.001433891 -0.002588190 2 6 -0.001817498 -0.001165095 0.003800993 3 6 -0.001281774 -0.003514525 0.001360143 4 8 0.001206374 0.002474572 -0.001835106 5 1 0.000027862 0.000032755 -0.000070095 6 6 -0.000081369 -0.000041532 -0.000178128 7 1 0.000001909 -0.000002362 0.000033152 8 1 -0.000000443 0.000010797 0.000002569 9 1 0.000044785 -0.000000439 0.000066521 10 1 0.000028642 0.000019166 -0.000014347 11 1 0.000206261 -0.000066340 -0.000476786 12 1 0.000077517 0.000524146 0.000334356 13 1 0.000075631 0.000592381 0.000075726 14 1 0.000016891 -0.000297415 -0.000510808 ------------------------------------------------------------------- Cartesian Forces: Max 0.003800993 RMS 0.001178424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003200170 RMS 0.000707958 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 24 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.53D-03 DEPred=-1.52D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 1.9224D+00 9.6695D-01 Trust test= 1.01D+00 RLast= 3.22D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00349 0.00377 0.01860 0.02405 Eigenvalues --- 0.04881 0.05106 0.05982 0.07133 0.07670 Eigenvalues --- 0.08769 0.10282 0.11449 0.11891 0.14284 Eigenvalues --- 0.15145 0.16315 0.16616 0.17327 0.19056 Eigenvalues --- 0.23817 0.25916 0.30687 0.32273 0.33210 Eigenvalues --- 0.33490 0.34301 0.34636 0.34926 0.35368 Eigenvalues --- 0.36259 0.37785 0.43385 0.45699 0.55389 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49481956D-05 EMin= 1.88630922D-03 Quartic linear search produced a step of 0.12711. Iteration 1 RMS(Cart)= 0.01077476 RMS(Int)= 0.00011713 Iteration 2 RMS(Cart)= 0.00011230 RMS(Int)= 0.00004376 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004376 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75993 -0.00002 0.00012 -0.00012 -0.00000 2.75993 R2 2.75745 0.00005 -0.00001 -0.00020 -0.00021 2.75724 R3 1.91932 0.00003 0.00002 -0.00008 -0.00006 1.91926 R4 2.87833 0.00012 0.00049 0.00036 0.00085 2.87918 R5 2.06725 0.00007 -0.00001 -0.00013 -0.00014 2.06711 R6 2.08266 -0.00004 -0.00003 0.00014 0.00011 2.08278 R7 2.70171 -0.00029 0.00011 -0.00069 -0.00058 2.70113 R8 2.07102 -0.00000 0.00006 -0.00006 -0.00000 2.07101 R9 2.07383 -0.00005 -0.00016 -0.00002 -0.00018 2.07366 R10 1.81869 -0.00000 0.00002 -0.00002 -0.00000 1.81869 R11 2.06234 -0.00002 -0.00001 -0.00003 -0.00005 2.06230 R12 2.06504 0.00000 -0.00001 0.00000 -0.00001 2.06503 R13 2.08262 -0.00003 -0.00001 0.00003 0.00003 2.08265 A1 1.97083 0.00009 -0.00024 0.00065 0.00041 1.97123 A2 1.91761 -0.00005 0.00036 -0.00207 -0.00171 1.91591 A3 1.90338 -0.00003 -0.00005 0.00007 0.00002 1.90340 A4 1.94548 -0.00016 0.00084 -0.00175 -0.00100 1.94448 A5 1.87268 0.00145 0.00661 0.00078 0.00740 1.88008 A6 1.98277 -0.00133 -0.00687 -0.00013 -0.00699 1.97578 A7 1.86518 0.00022 -0.00053 0.00511 0.00449 1.86967 A8 1.92736 0.00006 0.00083 -0.00369 -0.00294 1.92442 A9 1.86378 -0.00009 -0.00027 0.00031 0.00014 1.86392 A10 1.88186 -0.00032 0.00026 -0.00150 -0.00134 1.88053 A11 1.88875 0.00044 0.00081 0.00395 0.00468 1.89343 A12 1.94097 -0.00018 -0.00056 -0.00244 -0.00308 1.93789 A13 1.92264 0.00150 0.00693 -0.00119 0.00572 1.92835 A14 1.93677 -0.00134 -0.00708 0.00083 -0.00628 1.93049 A15 1.89244 -0.00004 0.00014 0.00041 0.00062 1.89306 A16 1.90089 -0.00008 -0.00010 0.00020 0.00009 1.90098 A17 1.91167 0.00002 -0.00004 0.00041 0.00037 1.91204 A18 1.90742 0.00001 -0.00008 0.00011 0.00003 1.90746 A19 1.98998 -0.00008 0.00017 -0.00092 -0.00075 1.98923 A20 1.88054 -0.00000 0.00003 -0.00003 0.00000 1.88054 A21 1.89124 0.00006 -0.00008 0.00061 0.00053 1.89177 A22 1.87981 0.00001 -0.00001 -0.00015 -0.00015 1.87966 D1 3.09824 0.00075 0.00411 0.01187 0.01598 3.11422 D2 1.06178 -0.00030 0.00054 0.00620 0.00666 1.06844 D3 -0.99399 -0.00037 0.00028 0.00536 0.00572 -0.98826 D4 -1.05586 0.00073 0.00414 0.01091 0.01504 -1.04081 D5 -3.09231 -0.00031 0.00057 0.00523 0.00572 -3.08659 D6 1.13510 -0.00039 0.00031 0.00440 0.00479 1.13989 D7 3.08974 -0.00001 0.00062 -0.00189 -0.00127 3.08847 D8 -1.13700 0.00000 0.00060 -0.00162 -0.00103 -1.13803 D9 0.96745 -0.00004 0.00064 -0.00235 -0.00170 0.96574 D10 0.95266 0.00002 0.00036 0.00027 0.00063 0.95330 D11 3.00911 0.00003 0.00033 0.00054 0.00087 3.00998 D12 -1.16962 -0.00001 0.00038 -0.00019 0.00019 -1.16943 D13 -2.67036 -0.00320 0.00000 0.00000 0.00000 -2.67036 D14 -0.59100 -0.00135 0.00872 -0.00007 0.00866 -0.58235 D15 1.48582 -0.00123 0.00906 0.00147 0.01052 1.49634 D16 -0.62935 -0.00141 0.00802 0.00304 0.01106 -0.61828 D17 1.45001 0.00044 0.01674 0.00297 0.01972 1.46972 D18 -2.75636 0.00056 0.01708 0.00451 0.02158 -2.73478 D19 1.39148 -0.00136 0.00783 0.00437 0.01221 1.40369 D20 -2.81235 0.00049 0.01655 0.00430 0.02087 -2.79149 D21 -0.73553 0.00061 0.01690 0.00584 0.02273 -0.71280 D22 -3.03857 0.00085 0.00576 0.01964 0.02538 -3.01319 D23 1.18697 -0.00033 0.00100 0.01642 0.01732 1.20429 D24 -0.90896 -0.00040 0.00060 0.01616 0.01687 -0.89208 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.024194 0.001800 NO RMS Displacement 0.010759 0.001200 NO Predicted change in Energy=-2.685399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.287605 -0.633494 0.168291 2 6 0 0.282337 0.402615 1.025424 3 6 0 1.652814 -0.003566 1.552830 4 8 0 1.858438 0.670619 2.796338 5 1 0 2.762893 0.518450 3.087953 6 6 0 -1.617637 -0.294278 -0.326510 7 1 0 -1.967119 -1.077681 -1.001138 8 1 0 -2.313647 -0.243942 0.514427 9 1 0 -1.665046 0.669593 -0.858775 10 1 0 0.327292 -0.802053 -0.622275 11 1 0 1.660824 -1.089621 1.699429 12 1 0 2.443076 0.256370 0.837246 13 1 0 -0.375363 0.516842 1.891989 14 1 0 0.338542 1.388601 0.536115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460491 0.000000 3 C 2.465560 1.523597 0.000000 4 O 3.634948 2.385803 1.429378 0.000000 5 H 4.376865 3.228095 1.965039 0.962410 0.000000 6 C 1.459068 2.433780 3.783157 4.771404 5.613210 7 H 2.094190 3.370205 4.558551 5.666768 6.453008 8 H 2.091986 2.723653 4.107173 4.842502 5.742433 9 H 2.156442 2.722826 4.156582 5.076888 5.933477 10 H 1.015630 2.041607 2.669395 4.024933 4.630515 11 H 2.519685 2.140391 1.095933 2.083436 2.393417 12 H 2.948894 2.173842 1.097333 2.086013 2.288374 13 H 2.074153 1.093870 2.121169 2.414821 3.358420 14 H 2.148540 1.102158 2.167752 2.816769 3.625812 6 7 8 9 10 6 C 0.000000 7 H 1.091321 0.000000 8 H 1.092767 1.764126 0.000000 9 H 1.102089 1.778899 1.772262 0.000000 10 H 2.031763 2.341758 2.928846 2.488189 0.000000 11 H 3.935137 4.522740 4.232709 4.549797 2.692826 12 H 4.259921 4.960762 4.793843 4.463620 2.779748 13 H 2.668875 3.666929 2.496680 3.041926 2.924847 14 H 2.720816 3.709686 3.114446 2.545006 2.478097 11 12 13 14 11 H 0.000000 12 H 1.779597 0.000000 13 H 2.600743 3.020584 0.000000 14 H 3.040282 2.408669 1.762957 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.6653662 2.0829823 1.9810815 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.5429379726 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.38D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.002562 -0.002954 0.004053 Rot= 1.000000 -0.000364 0.000074 0.000434 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.776841289 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001136681 0.001040577 -0.002005031 2 6 -0.001162942 -0.000924845 0.002462922 3 6 -0.000979470 -0.002116785 0.000873449 4 8 0.001067864 0.001942276 -0.001248350 5 1 -0.000010026 -0.000010201 0.000016409 6 6 -0.000051334 0.000012758 -0.000067395 7 1 0.000009197 0.000004774 0.000018741 8 1 -0.000013476 0.000002876 0.000002020 9 1 -0.000001957 0.000005894 0.000020959 10 1 0.000011034 -0.000013955 -0.000012697 11 1 -0.000005314 0.000035228 -0.000000993 12 1 0.000006255 0.000002836 -0.000025229 13 1 -0.000010310 0.000011431 -0.000023790 14 1 0.000003799 0.000007137 -0.000011016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002462922 RMS 0.000807042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002357620 RMS 0.000510542 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 24 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.70D-05 DEPred=-2.69D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-02 DXNew= 1.9224D+00 1.9804D-01 Trust test= 1.01D+00 RLast= 6.60D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00193 0.00349 0.00373 0.01813 0.02410 Eigenvalues --- 0.04878 0.05122 0.05981 0.07135 0.07669 Eigenvalues --- 0.08762 0.10284 0.11470 0.11890 0.14284 Eigenvalues --- 0.15141 0.16316 0.16615 0.17327 0.19066 Eigenvalues --- 0.23879 0.25928 0.30690 0.32267 0.33212 Eigenvalues --- 0.33491 0.34300 0.34639 0.34926 0.35383 Eigenvalues --- 0.36258 0.37765 0.43405 0.45697 0.55388 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.21860057D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95169 0.04831 Iteration 1 RMS(Cart)= 0.00108676 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75993 0.00003 0.00000 0.00012 0.00012 2.76004 R2 2.75724 0.00007 0.00001 0.00012 0.00013 2.75737 R3 1.91926 0.00002 0.00000 0.00002 0.00003 1.91929 R4 2.87918 -0.00002 -0.00004 -0.00004 -0.00008 2.87910 R5 2.06711 -0.00001 0.00001 -0.00005 -0.00004 2.06707 R6 2.08278 0.00001 -0.00001 0.00003 0.00003 2.08281 R7 2.70113 -0.00001 0.00003 -0.00010 -0.00007 2.70106 R8 2.07101 -0.00004 0.00000 -0.00010 -0.00010 2.07091 R9 2.07366 0.00002 0.00001 0.00008 0.00009 2.07375 R10 1.81869 -0.00000 0.00000 -0.00001 -0.00001 1.81869 R11 2.06230 -0.00002 0.00000 -0.00005 -0.00005 2.06225 R12 2.06503 0.00001 0.00000 0.00003 0.00003 2.06506 R13 2.08265 -0.00000 -0.00000 -0.00001 -0.00001 2.08264 A1 1.97123 -0.00002 -0.00002 -0.00003 -0.00005 1.97118 A2 1.91591 0.00001 0.00008 -0.00013 -0.00005 1.91586 A3 1.90340 0.00000 -0.00000 -0.00002 -0.00002 1.90338 A4 1.94448 0.00000 0.00005 -0.00013 -0.00008 1.94440 A5 1.88008 0.00093 -0.00036 0.00048 0.00013 1.88020 A6 1.97578 -0.00089 0.00034 -0.00059 -0.00025 1.97553 A7 1.86967 0.00012 -0.00022 0.00058 0.00036 1.87003 A8 1.92442 -0.00006 0.00014 -0.00023 -0.00008 1.92434 A9 1.86392 -0.00002 -0.00001 -0.00002 -0.00003 1.86389 A10 1.88053 0.00000 0.00006 0.00008 0.00014 1.88067 A11 1.89343 0.00020 -0.00023 0.00006 -0.00017 1.89326 A12 1.93789 -0.00021 0.00015 -0.00019 -0.00004 1.93785 A13 1.92835 0.00095 -0.00028 0.00033 0.00005 1.92841 A14 1.93049 -0.00092 0.00030 -0.00023 0.00007 1.93056 A15 1.89306 0.00001 -0.00003 -0.00003 -0.00006 1.89299 A16 1.90098 0.00002 -0.00000 0.00010 0.00010 1.90108 A17 1.91204 -0.00001 -0.00002 -0.00001 -0.00003 1.91202 A18 1.90746 0.00001 -0.00000 0.00007 0.00007 1.90752 A19 1.98923 -0.00000 0.00004 -0.00005 -0.00002 1.98921 A20 1.88054 -0.00000 -0.00000 -0.00005 -0.00005 1.88049 A21 1.89177 0.00002 -0.00003 0.00015 0.00012 1.89189 A22 1.87966 -0.00001 0.00001 -0.00010 -0.00009 1.87957 D1 3.11422 0.00050 -0.00077 0.00213 0.00136 3.11558 D2 1.06844 -0.00021 -0.00032 0.00121 0.00089 1.06934 D3 -0.98826 -0.00027 -0.00028 0.00127 0.00099 -0.98727 D4 -1.04081 0.00049 -0.00073 0.00199 0.00126 -1.03955 D5 -3.08659 -0.00021 -0.00028 0.00107 0.00080 -3.08579 D6 1.13989 -0.00027 -0.00023 0.00113 0.00090 1.14079 D7 3.08847 -0.00000 0.00006 -0.00090 -0.00084 3.08763 D8 -1.13803 -0.00000 0.00005 -0.00093 -0.00088 -1.13891 D9 0.96574 -0.00001 0.00008 -0.00105 -0.00097 0.96477 D10 0.95330 0.00000 -0.00003 -0.00070 -0.00073 0.95257 D11 3.00998 -0.00000 -0.00004 -0.00073 -0.00077 3.00921 D12 -1.16943 -0.00001 -0.00001 -0.00085 -0.00086 -1.17029 D13 -2.67036 -0.00236 -0.00000 0.00000 0.00000 -2.67036 D14 -0.58235 -0.00111 -0.00042 0.00046 0.00005 -0.58230 D15 1.49634 -0.00110 -0.00051 0.00035 -0.00016 1.49618 D16 -0.61828 -0.00116 -0.00053 0.00086 0.00032 -0.61796 D17 1.46972 0.00009 -0.00095 0.00132 0.00037 1.47010 D18 -2.73478 0.00009 -0.00104 0.00121 0.00016 -2.73461 D19 1.40369 -0.00116 -0.00059 0.00104 0.00045 1.40414 D20 -2.79149 0.00009 -0.00101 0.00150 0.00049 -2.79099 D21 -0.71280 0.00010 -0.00110 0.00139 0.00029 -0.71251 D22 -3.01319 0.00052 -0.00123 -0.00408 -0.00531 -3.01850 D23 1.20429 -0.00026 -0.00084 -0.00438 -0.00522 1.19907 D24 -0.89208 -0.00029 -0.00082 -0.00441 -0.00522 -0.89731 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005014 0.001800 NO RMS Displacement 0.001087 0.001200 YES Predicted change in Energy=-1.531625D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.287854 -0.633773 0.169035 2 6 0 0.282117 0.402792 1.025701 3 6 0 1.652994 -0.002792 1.552398 4 8 0 1.859240 0.671567 2.795666 5 1 0 2.762471 0.515797 3.089155 6 6 0 -1.617601 -0.294345 -0.326591 7 1 0 -1.966734 -1.077661 -1.001461 8 1 0 -2.314197 -0.243994 0.513882 9 1 0 -1.664569 0.669620 -0.858714 10 1 0 0.327327 -0.803042 -0.621178 11 1 0 1.661318 -1.088782 1.699059 12 1 0 2.442751 0.257194 0.836204 13 1 0 -0.375340 0.517344 1.892380 14 1 0 0.337876 1.388531 0.535807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460552 0.000000 3 C 2.465506 1.523552 0.000000 4 O 3.634985 2.385861 1.429340 0.000000 5 H 4.376425 3.228431 1.965069 0.962407 0.000000 6 C 1.459138 2.433849 3.783172 4.771781 5.613260 7 H 2.094215 3.370231 4.558505 5.667102 6.452723 8 H 2.092107 2.724176 4.107955 4.843796 5.742984 9 H 2.156489 2.722463 4.155938 5.076586 5.933634 10 H 1.015645 2.041639 2.668750 4.024432 4.629885 11 H 2.519381 2.140187 1.095880 2.083398 2.391564 12 H 2.948752 2.173809 1.097379 2.086068 2.290171 13 H 2.074281 1.093848 2.121384 2.415173 3.358294 14 H 2.148435 1.102174 2.167665 2.817011 3.627660 6 7 8 9 10 6 C 0.000000 7 H 1.091297 0.000000 8 H 1.092784 1.764085 0.000000 9 H 1.102084 1.778953 1.772210 0.000000 10 H 2.031821 2.341526 2.928915 2.488534 0.000000 11 H 3.935188 4.522797 4.233560 4.549253 2.691595 12 H 4.259430 4.960082 4.794124 4.462389 2.779044 13 H 2.669435 3.667545 2.497810 3.042008 2.924916 14 H 2.720237 3.708978 3.114339 2.543876 2.478248 11 12 13 14 11 H 0.000000 12 H 1.779552 0.000000 13 H 2.600960 3.020732 0.000000 14 H 3.040022 2.408456 1.762933 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.6708432 2.0828312 1.9809712 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.5414908104 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.37D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000074 -0.000088 0.000052 Rot= 1.000000 0.000134 -0.000066 0.000007 Ang= 0.02 deg. 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) = -249.776841469 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001114434 0.001055790 -0.002002509 2 6 -0.001171521 -0.000881980 0.002388216 3 6 -0.000959067 -0.002129604 0.000872622 4 8 0.001038832 0.001945321 -0.001236264 5 1 0.000003038 -0.000005466 -0.000002234 6 6 -0.000029084 0.000011763 -0.000027449 7 1 0.000006627 -0.000000320 0.000006742 8 1 -0.000000755 0.000000927 0.000003041 9 1 0.000005312 -0.000000191 0.000008881 10 1 0.000002165 -0.000005027 -0.000006056 11 1 0.000000456 -0.000000786 0.000011856 12 1 -0.000005806 0.000006697 -0.000007383 13 1 -0.000004625 -0.000003967 -0.000007988 14 1 -0.000000007 0.000006843 -0.000001474 ------------------------------------------------------------------- Cartesian Forces: Max 0.002388216 RMS 0.000799276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002353561 RMS 0.000509457 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 24 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.80D-07 DEPred=-1.53D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 9.74D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00190 0.00327 0.00352 0.01825 0.02380 Eigenvalues --- 0.04879 0.05187 0.05931 0.07097 0.07673 Eigenvalues --- 0.08613 0.10269 0.11233 0.11884 0.14371 Eigenvalues --- 0.15090 0.16340 0.16665 0.17347 0.19159 Eigenvalues --- 0.23414 0.25956 0.30710 0.32178 0.33214 Eigenvalues --- 0.33492 0.34341 0.34668 0.34950 0.35235 Eigenvalues --- 0.36177 0.37593 0.43665 0.45629 0.55406 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.84844354D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23684 -0.22492 -0.01192 Iteration 1 RMS(Cart)= 0.00048096 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76004 -0.00000 0.00003 0.00001 0.00004 2.76008 R2 2.75737 0.00002 0.00003 0.00006 0.00008 2.75746 R3 1.91929 0.00001 0.00001 0.00001 0.00002 1.91931 R4 2.87910 -0.00001 -0.00001 -0.00002 -0.00003 2.87907 R5 2.06707 -0.00000 -0.00001 -0.00000 -0.00002 2.06706 R6 2.08281 0.00001 0.00001 0.00001 0.00002 2.08283 R7 2.70106 -0.00001 -0.00002 -0.00001 -0.00003 2.70103 R8 2.07091 0.00000 -0.00002 0.00002 -0.00000 2.07091 R9 2.07375 0.00000 0.00002 -0.00000 0.00002 2.07376 R10 1.81869 0.00000 -0.00000 0.00001 0.00001 1.81869 R11 2.06225 -0.00001 -0.00001 -0.00001 -0.00002 2.06223 R12 2.06506 0.00000 0.00001 0.00000 0.00001 2.06507 R13 2.08264 -0.00000 -0.00000 -0.00002 -0.00002 2.08262 A1 1.97118 -0.00002 -0.00001 -0.00009 -0.00010 1.97108 A2 1.91586 0.00001 -0.00003 0.00003 -0.00000 1.91586 A3 1.90338 0.00000 -0.00000 -0.00004 -0.00005 1.90333 A4 1.94440 -0.00000 -0.00003 -0.00001 -0.00004 1.94436 A5 1.88020 0.00093 0.00012 -0.00015 -0.00003 1.88017 A6 1.97553 -0.00088 -0.00014 0.00011 -0.00003 1.97550 A7 1.87003 0.00010 0.00014 0.00001 0.00014 1.87018 A8 1.92434 -0.00005 -0.00005 0.00002 -0.00003 1.92431 A9 1.86389 -0.00002 -0.00001 0.00001 0.00001 1.86390 A10 1.88067 -0.00002 0.00002 0.00002 0.00003 1.88070 A11 1.89326 0.00022 0.00002 0.00003 0.00005 1.89331 A12 1.93785 -0.00021 -0.00005 -0.00007 -0.00011 1.93774 A13 1.92841 0.00096 0.00008 -0.00015 -0.00007 1.92834 A14 1.93056 -0.00092 -0.00006 0.00010 0.00004 1.93061 A15 1.89299 0.00000 -0.00001 0.00006 0.00006 1.89305 A16 1.90108 -0.00001 0.00002 -0.00007 -0.00004 1.90104 A17 1.91202 -0.00001 -0.00000 -0.00002 -0.00003 1.91199 A18 1.90752 -0.00000 0.00002 -0.00003 -0.00001 1.90751 A19 1.98921 -0.00001 -0.00001 -0.00006 -0.00007 1.98914 A20 1.88049 0.00000 -0.00001 0.00003 0.00002 1.88051 A21 1.89189 0.00001 0.00004 0.00007 0.00010 1.89199 A22 1.87957 0.00000 -0.00002 0.00002 -0.00001 1.87956 D1 3.11558 0.00048 0.00051 0.00044 0.00095 3.11653 D2 1.06934 -0.00020 0.00029 0.00053 0.00082 1.07016 D3 -0.98727 -0.00027 0.00030 0.00055 0.00085 -0.98642 D4 -1.03955 0.00048 0.00048 0.00034 0.00082 -1.03873 D5 -3.08579 -0.00021 0.00026 0.00044 0.00069 -3.08510 D6 1.14079 -0.00027 0.00027 0.00045 0.00072 1.14151 D7 3.08763 -0.00000 -0.00021 -0.00004 -0.00026 3.08737 D8 -1.13891 -0.00000 -0.00022 -0.00003 -0.00025 -1.13916 D9 0.96477 -0.00000 -0.00025 -0.00007 -0.00032 0.96445 D10 0.95257 0.00000 -0.00017 0.00001 -0.00015 0.95241 D11 3.00921 0.00000 -0.00017 0.00002 -0.00015 3.00906 D12 -1.17029 -0.00000 -0.00020 -0.00001 -0.00021 -1.17050 D13 -2.67036 -0.00235 0.00000 0.00000 0.00000 -2.67036 D14 -0.58230 -0.00110 0.00011 -0.00015 -0.00003 -0.58234 D15 1.49618 -0.00108 0.00009 -0.00009 -0.00001 1.49617 D16 -0.61796 -0.00117 0.00021 -0.00019 0.00002 -0.61794 D17 1.47010 0.00008 0.00032 -0.00033 -0.00001 1.47008 D18 -2.73461 0.00010 0.00030 -0.00028 0.00002 -2.73460 D19 1.40414 -0.00116 0.00025 -0.00015 0.00010 1.40424 D20 -2.79099 0.00009 0.00037 -0.00030 0.00006 -2.79093 D21 -0.71251 0.00010 0.00034 -0.00025 0.00009 -0.71242 D22 -3.01850 0.00054 -0.00096 0.00014 -0.00081 -3.01931 D23 1.19907 -0.00026 -0.00103 0.00018 -0.00085 1.19822 D24 -0.89731 -0.00029 -0.00104 0.00013 -0.00091 -0.89821 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001247 0.001800 YES RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-1.582936D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4591 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0156 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5236 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0938 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1022 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4293 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0959 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0974 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9624 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0928 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1021 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.9404 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.7707 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.0556 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.406 -DE/DX = 0.0 ! ! A5 A(1,2,13) 107.7276 -DE/DX = 0.0009 ! ! A6 A(1,2,14) 113.1894 -DE/DX = -0.0009 ! ! A7 A(3,2,13) 107.1449 -DE/DX = 0.0001 ! ! A8 A(3,2,14) 110.2566 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.7931 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.7544 -DE/DX = 0.0 ! ! A11 A(2,3,11) 108.476 -DE/DX = 0.0002 ! ! A12 A(2,3,12) 111.0307 -DE/DX = -0.0002 ! ! A13 A(4,3,11) 110.4895 -DE/DX = 0.001 ! ! A14 A(4,3,12) 110.6132 -DE/DX = -0.0009 ! ! A15 A(11,3,12) 108.4606 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.924 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5505 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.2929 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.9733 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.7439 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3973 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.6911 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.5093 -DE/DX = 0.0005 ! ! D2 D(6,1,2,13) 61.2684 -DE/DX = -0.0002 ! ! D3 D(6,1,2,14) -56.5663 -DE/DX = -0.0003 ! ! D4 D(10,1,2,3) -59.5619 -DE/DX = 0.0005 ! ! D5 D(10,1,2,13) -176.8028 -DE/DX = -0.0002 ! ! D6 D(10,1,2,14) 65.3625 -DE/DX = -0.0003 ! ! D7 D(2,1,6,7) 176.9081 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.2547 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 55.2775 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 54.578 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 172.4152 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -67.0526 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -153.0002 -DE/DX = -0.0024 ! ! D14 D(1,2,3,11) -33.3635 -DE/DX = -0.0011 ! ! D15 D(1,2,3,12) 85.7246 -DE/DX = -0.0011 ! ! D16 D(13,2,3,4) -35.4064 -DE/DX = -0.0012 ! ! D17 D(13,2,3,11) 84.2302 -DE/DX = 0.0001 ! ! D18 D(13,2,3,12) -156.6817 -DE/DX = 0.0001 ! ! D19 D(14,2,3,4) 80.4512 -DE/DX = -0.0012 ! ! D20 D(14,2,3,11) -159.9121 -DE/DX = 0.0001 ! ! D21 D(14,2,3,12) -40.824 -DE/DX = 0.0001 ! ! D22 D(2,3,4,5) -172.9473 -DE/DX = 0.0005 ! ! D23 D(11,3,4,5) 68.7016 -DE/DX = -0.0003 ! ! D24 D(12,3,4,5) -51.4119 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02195540 RMS(Int)= 0.01634044 Iteration 2 RMS(Cart)= 0.00039265 RMS(Int)= 0.01633839 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.01633839 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01633839 Iteration 1 RMS(Cart)= 0.01399677 RMS(Int)= 0.01043099 Iteration 2 RMS(Cart)= 0.00893150 RMS(Int)= 0.01157280 Iteration 3 RMS(Cart)= 0.00570119 RMS(Int)= 0.01327561 Iteration 4 RMS(Cart)= 0.00364019 RMS(Int)= 0.01462786 Iteration 5 RMS(Cart)= 0.00232471 RMS(Int)= 0.01557058 Iteration 6 RMS(Cart)= 0.00148482 RMS(Int)= 0.01619908 Iteration 7 RMS(Cart)= 0.00094846 RMS(Int)= 0.01661001 Iteration 8 RMS(Cart)= 0.00060588 RMS(Int)= 0.01687607 Iteration 9 RMS(Cart)= 0.00038706 RMS(Int)= 0.01704743 Iteration 10 RMS(Cart)= 0.00024727 RMS(Int)= 0.01715745 Iteration 11 RMS(Cart)= 0.00015797 RMS(Int)= 0.01722795 Iteration 12 RMS(Cart)= 0.00010092 RMS(Int)= 0.01727308 Iteration 13 RMS(Cart)= 0.00006448 RMS(Int)= 0.01730195 Iteration 14 RMS(Cart)= 0.00004119 RMS(Int)= 0.01732040 Iteration 15 RMS(Cart)= 0.00002632 RMS(Int)= 0.01733220 Iteration 16 RMS(Cart)= 0.00001681 RMS(Int)= 0.01733974 Iteration 17 RMS(Cart)= 0.00001074 RMS(Int)= 0.01734456 Iteration 18 RMS(Cart)= 0.00000686 RMS(Int)= 0.01734764 Iteration 19 RMS(Cart)= 0.00000438 RMS(Int)= 0.01734960 Iteration 20 RMS(Cart)= 0.00000280 RMS(Int)= 0.01735086 Iteration 21 RMS(Cart)= 0.00000179 RMS(Int)= 0.01735166 Iteration 22 RMS(Cart)= 0.00000114 RMS(Int)= 0.01735218 Iteration 23 RMS(Cart)= 0.00000073 RMS(Int)= 0.01735251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.280383 -0.627529 0.176032 2 6 0 0.310267 0.442394 0.976088 3 6 0 1.674225 0.038940 1.522025 4 8 0 1.808618 0.606448 2.827659 5 1 0 2.695284 0.427095 3.156404 6 6 0 -1.621179 -0.306363 -0.301886 7 1 0 -1.986554 -1.115966 -0.936063 8 1 0 -2.297909 -0.220771 0.551967 9 1 0 -1.679797 0.635356 -0.871517 10 1 0 0.315976 -0.829909 -0.620892 11 1 0 1.672377 -1.049539 1.649337 12 1 0 2.484073 0.307119 0.831669 13 1 0 -0.359599 0.534026 1.835991 14 1 0 0.364400 1.437155 0.504529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460716 0.000000 3 C 2.465029 1.523549 0.000000 4 O 3.594127 2.387527 1.429968 0.000000 5 H 4.341595 3.231458 1.965814 0.962506 0.000000 6 C 1.459207 2.433996 3.782270 4.731890 5.579389 7 H 2.094361 3.370489 4.558213 5.615661 6.406944 8 H 2.092173 2.724381 4.097110 4.767246 5.668757 9 H 2.156524 2.722358 4.163438 5.084661 5.950534 10 H 1.015722 2.041846 2.681759 4.022886 4.637795 11 H 2.482336 2.129429 1.095900 2.036983 2.344789 12 H 2.990927 2.182794 1.097436 2.128336 2.337391 13 H 2.027548 1.093869 2.116631 2.385334 3.329751 14 H 2.187824 1.102201 2.169319 2.858807 3.672287 6 7 8 9 10 6 C 0.000000 7 H 1.091393 0.000000 8 H 1.092865 1.764241 0.000000 9 H 1.102157 1.779156 1.772377 0.000000 10 H 2.031855 2.341539 2.929000 2.488558 0.000000 11 H 3.899627 4.480679 4.201696 4.520027 2.653677 12 H 4.302836 5.013637 4.819155 4.510698 2.846650 13 H 2.620754 3.612996 2.444480 3.013933 2.890155 14 H 2.762730 3.757754 3.136695 2.591355 2.531501 11 12 13 14 11 H 0.000000 12 H 1.779874 0.000000 13 H 2.582914 3.024338 0.000000 14 H 3.033980 2.424256 1.764258 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.8337727 2.1012723 2.0076762 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.7109930453 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.44D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.001668 0.019964 -0.001971 Rot= 0.999966 -0.007374 0.000376 -0.003794 Ang= -0.95 deg. 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) = -249.774197256 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004324415 0.003886322 -0.008346741 2 6 -0.005177861 -0.004233828 0.011243194 3 6 -0.006280720 -0.013456341 0.005880983 4 8 0.004855841 0.009050688 -0.003400642 5 1 0.000232080 0.000127774 -0.000027142 6 6 -0.000227558 0.000499483 -0.000581409 7 1 0.000086326 0.000002863 0.000074780 8 1 0.000051763 0.000032375 0.000125567 9 1 -0.000181106 -0.000313872 0.000076129 10 1 -0.000384853 -0.000694560 -0.000889877 11 1 0.000696737 -0.001078850 -0.005826634 12 1 0.001122030 0.003885499 0.003844069 13 1 0.002575638 0.004643171 0.002179079 14 1 -0.001692730 -0.002350725 -0.004351356 ------------------------------------------------------------------- Cartesian Forces: Max 0.013456341 RMS 0.004298624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009796302 RMS 0.002555989 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 25 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.00327 0.00352 0.01822 0.02380 Eigenvalues --- 0.04884 0.05138 0.06035 0.07098 0.07674 Eigenvalues --- 0.08596 0.10319 0.11209 0.11883 0.14389 Eigenvalues --- 0.15099 0.16325 0.16680 0.17349 0.19070 Eigenvalues --- 0.23432 0.25937 0.30722 0.32175 0.33204 Eigenvalues --- 0.33486 0.34338 0.34669 0.34955 0.35227 Eigenvalues --- 0.36168 0.37572 0.43703 0.45632 0.55407 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.81338056D-03 EMin= 1.89852627D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03773154 RMS(Int)= 0.00131185 Iteration 2 RMS(Cart)= 0.00126987 RMS(Int)= 0.00030607 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00030607 Iteration 1 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000995 Iteration 2 RMS(Cart)= 0.00000846 RMS(Int)= 0.00001104 Iteration 3 RMS(Cart)= 0.00000540 RMS(Int)= 0.00001266 Iteration 4 RMS(Cart)= 0.00000344 RMS(Int)= 0.00001395 Iteration 5 RMS(Cart)= 0.00000220 RMS(Int)= 0.00001485 Iteration 6 RMS(Cart)= 0.00000140 RMS(Int)= 0.00001544 Iteration 7 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76035 0.00124 0.00000 0.00161 0.00161 2.76196 R2 2.75750 0.00040 0.00000 0.00073 0.00073 2.75823 R3 1.91944 0.00061 0.00000 0.00032 0.00032 1.91976 R4 2.87909 0.00112 0.00000 0.00449 0.00449 2.88358 R5 2.06711 0.00052 0.00000 -0.00016 -0.00016 2.06695 R6 2.08286 -0.00034 0.00000 0.00011 0.00011 2.08297 R7 2.70225 0.00099 0.00000 0.00030 0.00030 2.70255 R8 2.07095 0.00039 0.00000 0.00070 0.00070 2.07165 R9 2.07385 -0.00064 0.00000 -0.00120 -0.00120 2.07265 R10 1.81887 0.00018 0.00000 0.00027 0.00027 1.81914 R11 2.06243 -0.00007 0.00000 -0.00031 -0.00031 2.06212 R12 2.06522 0.00007 0.00000 -0.00001 -0.00001 2.06520 R13 2.08277 -0.00030 0.00000 -0.00030 -0.00030 2.08247 A1 1.97112 -0.00030 0.00000 -0.00269 -0.00269 1.96843 A2 1.91587 0.00094 0.00000 0.00157 0.00157 1.91744 A3 1.90326 -0.00053 0.00000 -0.00069 -0.00069 1.90257 A4 1.94368 0.00125 0.00000 0.00556 0.00499 1.94867 A5 1.81760 0.00607 0.00000 0.05253 0.05254 1.87014 A6 2.03375 -0.00667 0.00000 -0.05503 -0.05483 1.97892 A7 1.86370 -0.00232 0.00000 0.00049 -0.00017 1.86353 A8 1.92659 0.00237 0.00000 0.00639 0.00581 1.93240 A9 1.86586 -0.00034 0.00000 -0.00329 -0.00265 1.86321 A10 1.88201 0.00086 0.00000 0.00364 0.00295 1.88496 A11 1.87878 -0.00082 0.00000 0.00921 0.00864 1.88742 A12 1.95037 0.00080 0.00000 -0.00601 -0.00659 1.94377 A13 1.86321 0.00639 0.00000 0.05451 0.05428 1.91750 A14 1.99109 -0.00653 0.00000 -0.05604 -0.05616 1.93493 A15 1.89340 -0.00018 0.00000 0.00080 0.00132 1.89472 A16 1.90126 -0.00002 0.00000 -0.00162 -0.00162 1.89964 A17 1.91204 -0.00017 0.00000 -0.00039 -0.00039 1.91165 A18 1.90744 -0.00020 0.00000 -0.00066 -0.00066 1.90678 A19 1.98909 0.00038 0.00000 -0.00002 -0.00002 1.98906 A20 1.88051 0.00010 0.00000 0.00063 0.00063 1.88113 A21 1.89199 -0.00007 0.00000 0.00056 0.00056 1.89255 A22 1.87963 -0.00004 0.00000 -0.00005 -0.00005 1.87958 D1 3.08493 0.00093 0.00000 0.03281 0.03279 3.11772 D2 1.08259 -0.00026 0.00000 0.00098 0.00045 1.08304 D3 -0.96723 -0.00043 0.00000 -0.00146 -0.00091 -0.96814 D4 -1.07039 0.00071 0.00000 0.03122 0.03119 -1.03919 D5 -3.07273 -0.00047 0.00000 -0.00062 -0.00115 -3.07388 D6 1.16064 -0.00064 0.00000 -0.00306 -0.00251 1.15813 D7 3.08737 0.00040 0.00000 0.00097 0.00098 3.08835 D8 -1.13918 0.00030 0.00000 0.00112 0.00112 -1.13806 D9 0.96446 0.00035 0.00000 0.00056 0.00056 0.96502 D10 0.95243 -0.00022 0.00000 0.00128 0.00128 0.95370 D11 3.00906 -0.00031 0.00000 0.00142 0.00142 3.01049 D12 -1.17049 -0.00026 0.00000 0.00086 0.00086 -1.16963 D13 -2.51328 -0.00980 0.00000 0.00000 -0.00000 -2.51328 D14 -0.50893 -0.00235 0.00000 0.06984 0.06988 -0.43905 D15 1.56832 -0.00262 0.00000 0.07314 0.07307 1.64139 D16 -0.53971 -0.00329 0.00000 0.06512 0.06513 -0.47459 D17 1.46463 0.00416 0.00000 0.13496 0.13501 1.59964 D18 -2.74130 0.00389 0.00000 0.13826 0.13820 -2.60310 D19 1.48234 -0.00376 0.00000 0.06479 0.06489 1.54723 D20 -2.79650 0.00369 0.00000 0.13463 0.13478 -2.66173 D21 -0.71925 0.00342 0.00000 0.13793 0.13796 -0.58129 D22 -3.05503 0.00196 0.00000 0.03232 0.03227 -3.02277 D23 1.21354 -0.00070 0.00000 -0.00733 -0.00810 1.20544 D24 -0.87762 -0.00093 0.00000 -0.01202 -0.01118 -0.88880 Item Value Threshold Converged? Maximum Force 0.003833 0.000450 NO RMS Force 0.001437 0.000300 NO Maximum Displacement 0.124975 0.001800 NO RMS Displacement 0.037605 0.001200 NO Predicted change in Energy=-1.558519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.295878 -0.642102 0.191294 2 6 0 0.297676 0.424398 0.995313 3 6 0 1.669821 0.027559 1.532144 4 8 0 1.811383 0.587505 2.840458 5 1 0 2.711061 0.436230 3.147687 6 6 0 -1.623933 -0.300588 -0.308760 7 1 0 -1.993249 -1.107517 -0.943778 8 1 0 -2.311276 -0.198472 0.534728 9 1 0 -1.657739 0.638784 -0.883938 10 1 0 0.308718 -0.858023 -0.596028 11 1 0 1.710853 -1.066481 1.588751 12 1 0 2.473196 0.373253 0.870284 13 1 0 -0.350397 0.572273 1.863930 14 1 0 0.349564 1.391638 0.469257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461566 0.000000 3 C 2.471902 1.525926 0.000000 4 O 3.601465 2.392169 1.430128 0.000000 5 H 4.352555 3.233772 1.964986 0.962650 0.000000 6 C 1.459595 2.432857 3.787536 4.744226 5.593040 7 H 2.094294 3.369744 4.564720 5.627501 6.422910 8 H 2.092028 2.721532 4.110360 4.788577 5.696864 9 H 2.156724 2.720514 4.157368 5.090045 5.948230 10 H 1.015891 2.043794 2.676934 4.019577 4.632683 11 H 2.481925 2.138213 1.096272 2.076668 2.385129 12 H 3.026507 2.179710 1.096802 2.089375 2.290657 13 H 2.067701 1.093783 2.118508 2.372158 3.322509 14 H 2.151733 1.102261 2.175666 2.899334 3.696411 6 7 8 9 10 6 C 0.000000 7 H 1.091227 0.000000 8 H 1.092858 1.764506 0.000000 9 H 1.101995 1.779246 1.772208 0.000000 10 H 2.031846 2.341416 2.928819 2.488026 0.000000 11 H 3.912536 4.487288 4.247578 4.513261 2.604361 12 H 4.316327 5.043078 4.830180 4.495823 2.889824 13 H 2.665401 3.661131 2.491158 3.043738 2.920885 14 H 2.713601 3.705565 3.100452 2.535190 2.489473 11 12 13 14 11 H 0.000000 12 H 1.780504 0.000000 13 H 2.647638 2.999936 0.000000 14 H 3.024686 2.389089 1.762502 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.9941068 2.0921161 1.9992710 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.5412548634 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.46D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.006752 -0.010359 0.012659 Rot= 0.999999 -0.000823 0.000301 0.001158 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.775767269 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001425973 0.001562014 -0.002917323 2 6 -0.002035038 -0.001111639 0.004062399 3 6 -0.001371917 -0.004026068 0.000864227 4 8 0.001359263 0.002903972 -0.001464482 5 1 -0.000056816 0.000017522 0.000021914 6 6 0.000169113 -0.000117690 0.000096054 7 1 -0.000041666 0.000003323 -0.000021140 8 1 -0.000005651 -0.000009223 -0.000035316 9 1 -0.000034956 0.000003309 -0.000034556 10 1 -0.000005399 0.000038271 0.000084988 11 1 0.000287323 0.000069868 -0.000600788 12 1 0.000032606 0.000460575 0.000380264 13 1 0.000167920 0.000625406 0.000051668 14 1 0.000109246 -0.000419640 -0.000487909 ------------------------------------------------------------------- Cartesian Forces: Max 0.004062399 RMS 0.001271038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003310239 RMS 0.000732064 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 25 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.57D-03 DEPred=-1.56D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 1.9224D+00 9.8863D-01 Trust test= 1.01D+00 RLast= 3.30D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00327 0.00352 0.01787 0.02377 Eigenvalues --- 0.04881 0.05173 0.05954 0.07100 0.07678 Eigenvalues --- 0.08625 0.10329 0.11223 0.11889 0.14381 Eigenvalues --- 0.15094 0.16343 0.16666 0.17356 0.19155 Eigenvalues --- 0.23447 0.25955 0.30709 0.32177 0.33210 Eigenvalues --- 0.33491 0.34342 0.34668 0.34953 0.35233 Eigenvalues --- 0.36177 0.37592 0.43688 0.45637 0.55407 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.41529270D-05 EMin= 1.89821307D-03 Quartic linear search produced a step of 0.13713. Iteration 1 RMS(Cart)= 0.00810303 RMS(Int)= 0.00006890 Iteration 2 RMS(Cart)= 0.00005511 RMS(Int)= 0.00005087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005087 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76196 -0.00014 0.00022 -0.00074 -0.00052 2.76144 R2 2.75823 -0.00011 0.00010 -0.00083 -0.00073 2.75750 R3 1.91976 -0.00008 0.00004 -0.00036 -0.00032 1.91944 R4 2.88358 0.00009 0.00062 0.00016 0.00078 2.88436 R5 2.06695 0.00003 -0.00002 -0.00037 -0.00040 2.06655 R6 2.08297 -0.00013 0.00002 0.00002 0.00003 2.08300 R7 2.70255 -0.00005 0.00004 -0.00019 -0.00015 2.70240 R8 2.07165 -0.00009 0.00010 -0.00046 -0.00036 2.07129 R9 2.07265 -0.00006 -0.00016 0.00010 -0.00006 2.07259 R10 1.81914 -0.00005 0.00004 -0.00013 -0.00009 1.81905 R11 2.06212 0.00002 -0.00004 0.00008 0.00003 2.06215 R12 2.06520 -0.00002 -0.00000 -0.00004 -0.00004 2.06516 R13 2.08247 0.00002 -0.00004 0.00027 0.00023 2.08270 A1 1.96843 0.00026 -0.00037 0.00185 0.00148 1.96992 A2 1.91744 -0.00011 0.00022 -0.00170 -0.00148 1.91595 A3 1.90257 -0.00004 -0.00009 0.00084 0.00074 1.90331 A4 1.94867 -0.00008 0.00068 -0.00139 -0.00081 1.94786 A5 1.87014 0.00152 0.00721 0.00130 0.00850 1.87864 A6 1.97892 -0.00136 -0.00752 0.00018 -0.00734 1.97158 A7 1.86353 0.00015 -0.00002 0.00471 0.00458 1.86811 A8 1.93240 -0.00002 0.00080 -0.00473 -0.00404 1.92836 A9 1.86321 -0.00005 -0.00036 0.00062 0.00037 1.86357 A10 1.88496 -0.00029 0.00040 -0.00158 -0.00129 1.88367 A11 1.88742 0.00043 0.00118 0.00390 0.00500 1.89242 A12 1.94377 -0.00018 -0.00090 -0.00228 -0.00328 1.94049 A13 1.91750 0.00158 0.00744 -0.00065 0.00676 1.92426 A14 1.93493 -0.00138 -0.00770 0.00102 -0.00672 1.92820 A15 1.89472 -0.00009 0.00018 -0.00033 -0.00007 1.89465 A16 1.89964 0.00007 -0.00022 0.00073 0.00051 1.90014 A17 1.91165 0.00004 -0.00005 0.00038 0.00033 1.91197 A18 1.90678 0.00002 -0.00009 0.00043 0.00034 1.90712 A19 1.98906 0.00004 -0.00000 0.00004 0.00004 1.98910 A20 1.88113 -0.00004 0.00009 -0.00040 -0.00032 1.88082 A21 1.89255 -0.00005 0.00008 -0.00026 -0.00019 1.89236 A22 1.87958 -0.00002 -0.00001 -0.00023 -0.00023 1.87935 D1 3.11772 0.00072 0.00450 0.00748 0.01197 3.12969 D2 1.08304 -0.00033 0.00006 0.00178 0.00176 1.08480 D3 -0.96814 -0.00047 -0.00012 0.00008 0.00005 -0.96809 D4 -1.03919 0.00077 0.00428 0.00861 0.01288 -1.02632 D5 -3.07388 -0.00028 -0.00016 0.00291 0.00266 -3.07121 D6 1.15813 -0.00042 -0.00034 0.00121 0.00095 1.15908 D7 3.08835 0.00000 0.00013 -0.00092 -0.00079 3.08756 D8 -1.13806 -0.00000 0.00015 -0.00094 -0.00079 -1.13884 D9 0.96502 0.00001 0.00008 -0.00089 -0.00081 0.96420 D10 0.95370 0.00000 0.00018 -0.00060 -0.00043 0.95328 D11 3.01049 -0.00001 0.00020 -0.00062 -0.00042 3.01006 D12 -1.16963 0.00001 0.00012 -0.00057 -0.00045 -1.17008 D13 -2.51328 -0.00331 -0.00000 0.00000 0.00000 -2.51328 D14 -0.43905 -0.00135 0.00958 0.00051 0.01010 -0.42895 D15 1.64139 -0.00130 0.01002 0.00122 0.01122 1.65261 D16 -0.47459 -0.00143 0.00893 0.00362 0.01256 -0.46203 D17 1.59964 0.00052 0.01851 0.00413 0.02266 1.62231 D18 -2.60310 0.00058 0.01895 0.00484 0.02378 -2.57932 D19 1.54723 -0.00142 0.00890 0.00458 0.01348 1.56071 D20 -2.66173 0.00054 0.01848 0.00509 0.02358 -2.63814 D21 -0.58129 0.00060 0.01892 0.00579 0.02470 -0.55658 D22 -3.02277 0.00083 0.00442 -0.00880 -0.00439 -3.02716 D23 1.20544 -0.00040 -0.00111 -0.01221 -0.01344 1.19199 D24 -0.88880 -0.00044 -0.00153 -0.01203 -0.01343 -0.90224 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000153 0.000300 YES Maximum Displacement 0.024980 0.001800 NO RMS Displacement 0.008100 0.001200 NO Predicted change in Energy=-2.975618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.300187 -0.643665 0.197630 2 6 0 0.293813 0.422423 1.001368 3 6 0 1.669233 0.026569 1.531680 4 8 0 1.813586 0.584364 2.840524 5 1 0 2.713265 0.431280 3.146700 6 6 0 -1.624120 -0.300033 -0.310710 7 1 0 -1.992344 -1.107534 -0.945665 8 1 0 -2.316185 -0.193668 0.528353 9 1 0 -1.652182 0.637957 -0.888679 10 1 0 0.308606 -0.863867 -0.585040 11 1 0 1.721196 -1.067315 1.577592 12 1 0 2.467314 0.386472 0.871045 13 1 0 -0.351087 0.580903 1.870212 14 1 0 0.348891 1.384569 0.466335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461293 0.000000 3 C 2.471340 1.526339 0.000000 4 O 3.600137 2.391324 1.430051 0.000000 5 H 4.351255 3.233617 1.965219 0.962601 0.000000 6 C 1.459208 2.433507 3.787776 4.746604 5.594767 7 H 2.094204 3.370196 4.564053 5.628752 6.423252 8 H 2.091918 2.723124 4.115669 4.796507 5.704531 9 H 2.156504 2.721328 4.154965 5.091303 5.948456 10 H 1.015721 2.042413 2.669211 4.012085 4.624465 11 H 2.483901 2.142143 1.096080 2.081244 2.385810 12 H 3.028818 2.177702 1.096769 2.084555 2.289347 13 H 2.073569 1.093573 2.122164 2.372198 3.322960 14 H 2.146448 1.102278 2.173114 2.902142 3.699105 6 7 8 9 10 6 C 0.000000 7 H 1.091245 0.000000 8 H 1.092838 1.764299 0.000000 9 H 1.102116 1.779240 1.772139 0.000000 10 H 2.031894 2.341750 2.928880 2.488445 0.000000 11 H 3.917339 4.489858 4.261996 4.513327 2.591096 12 H 4.313660 5.041928 4.830722 4.486661 2.888521 13 H 2.674524 3.670655 2.502431 3.050833 2.924178 14 H 2.708220 3.699419 3.097953 2.529384 2.482433 11 12 13 14 11 H 0.000000 12 H 1.780280 0.000000 13 H 2.663945 2.996585 0.000000 14 H 3.021563 2.376490 1.762588 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.0502258 2.0912306 1.9987673 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.5463444162 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.46D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.002285 -0.001463 0.002815 Rot= 1.000000 -0.000044 -0.000191 0.000226 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.775797341 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001058148 0.001003908 -0.002143510 2 6 -0.001230094 -0.000699319 0.002536945 3 6 -0.000897181 -0.002389104 0.000619882 4 8 0.001009656 0.002113086 -0.001019100 5 1 0.000010257 0.000000365 0.000013980 6 6 0.000064895 -0.000016631 0.000068135 7 1 -0.000014411 0.000000069 -0.000014811 8 1 -0.000001990 -0.000004990 -0.000010116 9 1 -0.000011409 0.000000385 -0.000018646 10 1 -0.000002429 0.000006239 0.000017646 11 1 -0.000010321 0.000025998 -0.000017334 12 1 0.000013826 -0.000004658 -0.000023245 13 1 -0.000001739 -0.000004509 -0.000011035 14 1 0.000012791 -0.000030839 0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536945 RMS 0.000825118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002378330 RMS 0.000514767 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 25 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.01D-05 DEPred=-2.98D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 1.9224D+00 1.8533D-01 Trust test= 1.01D+00 RLast= 6.18D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00190 0.00328 0.00352 0.01767 0.02368 Eigenvalues --- 0.04881 0.05185 0.05941 0.07097 0.07675 Eigenvalues --- 0.08622 0.10314 0.11229 0.11903 0.14378 Eigenvalues --- 0.15087 0.16342 0.16665 0.17355 0.19163 Eigenvalues --- 0.23455 0.25970 0.30709 0.32177 0.33208 Eigenvalues --- 0.33491 0.34339 0.34668 0.34948 0.35233 Eigenvalues --- 0.36182 0.37602 0.43684 0.45634 0.55410 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.12122964D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99672 0.00328 Iteration 1 RMS(Cart)= 0.00069396 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76144 -0.00001 0.00000 -0.00003 -0.00003 2.76141 R2 2.75750 -0.00005 0.00000 -0.00015 -0.00014 2.75736 R3 1.91944 -0.00002 0.00000 -0.00004 -0.00004 1.91939 R4 2.88436 0.00003 -0.00000 0.00013 0.00013 2.88449 R5 2.06655 -0.00001 0.00000 -0.00004 -0.00004 2.06651 R6 2.08300 -0.00003 -0.00000 -0.00007 -0.00007 2.08293 R7 2.70240 0.00001 0.00000 -0.00003 -0.00003 2.70237 R8 2.07129 -0.00003 0.00000 -0.00006 -0.00006 2.07123 R9 2.07259 0.00002 0.00000 0.00006 0.00006 2.07266 R10 1.81905 0.00001 0.00000 0.00002 0.00002 1.81907 R11 2.06215 0.00001 -0.00000 0.00004 0.00004 2.06220 R12 2.06516 -0.00001 0.00000 -0.00002 -0.00002 2.06514 R13 2.08270 0.00001 -0.00000 0.00004 0.00004 2.08274 A1 1.96992 0.00002 -0.00000 0.00013 0.00013 1.97005 A2 1.91595 -0.00001 0.00000 -0.00000 0.00000 1.91595 A3 1.90331 0.00001 -0.00000 0.00014 0.00013 1.90345 A4 1.94786 -0.00001 0.00000 -0.00007 -0.00007 1.94779 A5 1.87864 0.00094 -0.00003 0.00003 0.00000 1.87864 A6 1.97158 -0.00089 0.00002 -0.00008 -0.00005 1.97153 A7 1.86811 0.00010 -0.00002 0.00008 0.00006 1.86817 A8 1.92836 -0.00005 0.00001 -0.00005 -0.00004 1.92833 A9 1.86357 -0.00001 -0.00000 0.00011 0.00011 1.86369 A10 1.88367 0.00002 0.00000 0.00016 0.00016 1.88383 A11 1.89242 0.00019 -0.00002 -0.00019 -0.00020 1.89221 A12 1.94049 -0.00021 0.00001 -0.00006 -0.00004 1.94045 A13 1.92426 0.00097 -0.00002 0.00011 0.00009 1.92435 A14 1.92820 -0.00093 0.00002 0.00007 0.00010 1.92830 A15 1.89465 0.00000 0.00000 -0.00010 -0.00010 1.89455 A16 1.90014 0.00002 -0.00000 0.00006 0.00006 1.90020 A17 1.91197 0.00001 -0.00000 0.00005 0.00005 1.91202 A18 1.90712 0.00001 -0.00000 0.00007 0.00007 1.90718 A19 1.98910 0.00001 -0.00000 0.00012 0.00012 1.98923 A20 1.88082 -0.00001 0.00000 -0.00007 -0.00007 1.88075 A21 1.89236 -0.00002 0.00000 -0.00020 -0.00020 1.89216 A22 1.87935 -0.00000 0.00000 0.00002 0.00002 1.87937 D1 3.12969 0.00047 -0.00004 -0.00119 -0.00123 3.12847 D2 1.08480 -0.00021 -0.00001 -0.00126 -0.00127 1.08353 D3 -0.96809 -0.00029 -0.00000 -0.00137 -0.00137 -0.96947 D4 -1.02632 0.00049 -0.00004 -0.00093 -0.00097 -1.02729 D5 -3.07121 -0.00020 -0.00001 -0.00100 -0.00101 -3.07222 D6 1.15908 -0.00028 -0.00000 -0.00111 -0.00112 1.15797 D7 3.08756 -0.00000 0.00000 0.00004 0.00004 3.08760 D8 -1.13884 -0.00000 0.00000 0.00002 0.00003 -1.13882 D9 0.96420 0.00001 0.00000 0.00018 0.00018 0.96438 D10 0.95328 -0.00000 0.00000 -0.00014 -0.00014 0.95314 D11 3.01006 -0.00000 0.00000 -0.00016 -0.00016 3.00991 D12 -1.17008 0.00001 0.00000 -0.00000 -0.00000 -1.17008 D13 -2.51328 -0.00238 -0.00000 0.00000 0.00000 -2.51328 D14 -0.42895 -0.00110 -0.00003 0.00012 0.00009 -0.42886 D15 1.65261 -0.00111 -0.00004 -0.00016 -0.00020 1.65241 D16 -0.46203 -0.00118 -0.00004 0.00004 0.00000 -0.46203 D17 1.62231 0.00009 -0.00007 0.00016 0.00009 1.62239 D18 -2.57932 0.00008 -0.00008 -0.00012 -0.00020 -2.57952 D19 1.56071 -0.00117 -0.00004 0.00019 0.00015 1.56086 D20 -2.63814 0.00010 -0.00008 0.00031 0.00024 -2.63791 D21 -0.55658 0.00010 -0.00008 0.00003 -0.00005 -0.55663 D22 -3.02716 0.00053 0.00001 -0.00068 -0.00066 -3.02782 D23 1.19199 -0.00025 0.00004 -0.00061 -0.00057 1.19143 D24 -0.90224 -0.00028 0.00004 -0.00060 -0.00056 -0.90279 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001798 0.001800 YES RMS Displacement 0.000694 0.001200 YES Predicted change in Energy=-4.760751D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4613 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4592 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0157 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5263 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0936 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1023 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4301 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0961 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0968 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9626 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0928 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1021 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8681 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.776 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.0518 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.6039 -DE/DX = 0.0 ! ! A5 A(1,2,13) 107.638 -DE/DX = 0.0009 ! ! A6 A(1,2,14) 112.9634 -DE/DX = -0.0009 ! ! A7 A(3,2,13) 107.0348 -DE/DX = 0.0001 ! ! A8 A(3,2,14) 110.487 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.7749 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.9264 -DE/DX = 0.0 ! ! A11 A(2,3,11) 108.4274 -DE/DX = 0.0002 ! ! A12 A(2,3,12) 111.182 -DE/DX = -0.0002 ! ! A13 A(4,3,11) 110.2519 -DE/DX = 0.001 ! ! A14 A(4,3,12) 110.4779 -DE/DX = -0.0009 ! ! A15 A(11,3,12) 108.5556 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.8703 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5479 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.2698 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.9672 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.7628 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.4244 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.6787 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.3183 -DE/DX = 0.0005 ! ! D2 D(6,1,2,13) 62.1543 -DE/DX = -0.0002 ! ! D3 D(6,1,2,14) -55.4677 -DE/DX = -0.0003 ! ! D4 D(10,1,2,3) -58.8036 -DE/DX = 0.0005 ! ! D5 D(10,1,2,13) -175.9676 -DE/DX = -0.0002 ! ! D6 D(10,1,2,14) 66.4105 -DE/DX = -0.0003 ! ! D7 D(2,1,6,7) 176.9042 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.2509 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 55.2447 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 54.6189 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 172.4638 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -67.0406 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -144.0002 -DE/DX = -0.0024 ! ! D14 D(1,2,3,11) -24.5768 -DE/DX = -0.0011 ! ! D15 D(1,2,3,12) 94.6877 -DE/DX = -0.0011 ! ! D16 D(13,2,3,4) -26.4721 -DE/DX = -0.0012 ! ! D17 D(13,2,3,11) 92.9513 -DE/DX = 0.0001 ! ! D18 D(13,2,3,12) -147.7843 -DE/DX = 0.0001 ! ! D19 D(14,2,3,4) 89.4223 -DE/DX = -0.0012 ! ! D20 D(14,2,3,11) -151.1544 -DE/DX = 0.0001 ! ! D21 D(14,2,3,12) -31.8899 -DE/DX = 0.0001 ! ! D22 D(2,3,4,5) -173.4432 -DE/DX = 0.0005 ! ! D23 D(11,3,4,5) 68.2963 -DE/DX = -0.0003 ! ! D24 D(12,3,4,5) -51.6944 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02178361 RMS(Int)= 0.01633667 Iteration 2 RMS(Cart)= 0.00038856 RMS(Int)= 0.01633464 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.01633464 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01633464 Iteration 1 RMS(Cart)= 0.01387708 RMS(Int)= 0.01042374 Iteration 2 RMS(Cart)= 0.00884920 RMS(Int)= 0.01156514 Iteration 3 RMS(Cart)= 0.00564520 RMS(Int)= 0.01326636 Iteration 4 RMS(Cart)= 0.00360239 RMS(Int)= 0.01461658 Iteration 5 RMS(Cart)= 0.00229934 RMS(Int)= 0.01555740 Iteration 6 RMS(Cart)= 0.00146785 RMS(Int)= 0.01618430 Iteration 7 RMS(Cart)= 0.00093715 RMS(Int)= 0.01659398 Iteration 8 RMS(Cart)= 0.00059836 RMS(Int)= 0.01685911 Iteration 9 RMS(Cart)= 0.00038206 RMS(Int)= 0.01702977 Iteration 10 RMS(Cart)= 0.00024396 RMS(Int)= 0.01713930 Iteration 11 RMS(Cart)= 0.00015578 RMS(Int)= 0.01720945 Iteration 12 RMS(Cart)= 0.00009948 RMS(Int)= 0.01725433 Iteration 13 RMS(Cart)= 0.00006352 RMS(Int)= 0.01728303 Iteration 14 RMS(Cart)= 0.00004056 RMS(Int)= 0.01730137 Iteration 15 RMS(Cart)= 0.00002590 RMS(Int)= 0.01731308 Iteration 16 RMS(Cart)= 0.00001654 RMS(Int)= 0.01732057 Iteration 17 RMS(Cart)= 0.00001056 RMS(Int)= 0.01732535 Iteration 18 RMS(Cart)= 0.00000674 RMS(Int)= 0.01732840 Iteration 19 RMS(Cart)= 0.00000431 RMS(Int)= 0.01733035 Iteration 20 RMS(Cart)= 0.00000275 RMS(Int)= 0.01733159 Iteration 21 RMS(Cart)= 0.00000176 RMS(Int)= 0.01733239 Iteration 22 RMS(Cart)= 0.00000112 RMS(Int)= 0.01733290 Iteration 23 RMS(Cart)= 0.00000072 RMS(Int)= 0.01733322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.291004 -0.635642 0.206060 2 6 0 0.321326 0.461890 0.951863 3 6 0 1.688996 0.070247 1.505092 4 8 0 1.761055 0.515306 2.862867 5 1 0 2.644060 0.337400 3.202643 6 6 0 -1.626321 -0.312115 -0.285259 7 1 0 -2.009013 -1.144650 -0.878158 8 1 0 -2.298943 -0.171116 0.564517 9 1 0 -1.667967 0.601523 -0.900427 10 1 0 0.299689 -0.888180 -0.580755 11 1 0 1.733614 -1.024550 1.533036 12 1 0 2.506578 0.437131 0.872603 13 1 0 -0.338198 0.597960 1.813511 14 1 0 0.375929 1.433253 0.433749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461420 0.000000 3 C 2.471066 1.526424 0.000000 4 O 3.548838 2.393242 1.430673 0.000000 5 H 4.305917 3.236758 1.966010 0.962702 0.000000 6 C 1.459156 2.433697 3.787200 4.697833 5.551890 7 H 2.094319 3.370523 4.564113 5.564543 6.364000 8 H 2.091912 2.723333 4.104461 4.715631 5.625973 9 H 2.156598 2.721720 4.163889 5.091955 5.958063 10 H 1.015762 2.042566 2.683190 3.995484 4.616516 11 H 2.451774 2.131156 1.096062 2.034788 2.339104 12 H 3.069460 2.186829 1.096852 2.126750 2.336222 13 H 2.026796 1.093583 2.117339 2.348370 3.300219 14 H 2.185628 1.102257 2.174789 2.943096 3.743272 6 7 8 9 10 6 C 0.000000 7 H 1.091374 0.000000 8 H 1.092895 1.764409 0.000000 9 H 1.102225 1.779306 1.772332 0.000000 10 H 2.031917 2.341865 2.928945 2.488589 0.000000 11 H 3.886248 4.453711 4.234135 4.487383 2.557899 12 H 4.356933 5.094876 4.853650 4.538445 2.956189 13 H 2.625325 3.615715 2.448670 3.022210 2.889295 14 H 2.751779 3.748951 3.121865 2.578625 2.534577 11 12 13 14 11 H 0.000000 12 H 1.780493 0.000000 13 H 2.646434 3.000654 0.000000 14 H 3.015383 2.392596 1.763926 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.1126788 2.1138461 2.0323495 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.7584848718 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.55D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.002242 0.019769 -0.003219 Rot= 0.999967 -0.007266 0.000348 -0.003597 Ang= -0.93 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.773185367 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004272394 0.003395746 -0.008471836 2 6 -0.005116318 -0.003368007 0.011720827 3 6 -0.005929615 -0.014310271 0.004177248 4 8 0.004510782 0.009432834 -0.002389358 5 1 0.000196284 0.000059425 0.000027290 6 6 -0.000208937 0.000412080 -0.000492261 7 1 0.000076971 0.000005833 0.000068643 8 1 0.000031179 0.000036828 0.000114423 9 1 -0.000173289 -0.000302067 0.000091887 10 1 -0.000362565 -0.000654053 -0.000796972 11 1 0.001053413 -0.000551048 -0.005911405 12 1 0.000755972 0.003594487 0.004184323 13 1 0.002540288 0.004851884 0.001896748 14 1 -0.001646557 -0.002603672 -0.004219556 ------------------------------------------------------------------- Cartesian Forces: Max 0.014310271 RMS 0.004306629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009637561 RMS 0.002516859 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 26 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.00329 0.00352 0.01765 0.02368 Eigenvalues --- 0.04888 0.05134 0.06041 0.07096 0.07675 Eigenvalues --- 0.08604 0.10369 0.11208 0.11905 0.14396 Eigenvalues --- 0.15098 0.16328 0.16680 0.17357 0.19071 Eigenvalues --- 0.23475 0.25949 0.30721 0.32174 0.33197 Eigenvalues --- 0.33485 0.34337 0.34670 0.34952 0.35225 Eigenvalues --- 0.36174 0.37580 0.43722 0.45638 0.55411 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.91044181D-03 EMin= 1.89695042D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03612318 RMS(Int)= 0.00132719 Iteration 2 RMS(Cart)= 0.00126378 RMS(Int)= 0.00033029 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00033029 Iteration 1 RMS(Cart)= 0.00001506 RMS(Int)= 0.00001139 Iteration 2 RMS(Cart)= 0.00000960 RMS(Int)= 0.00001264 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00001449 Iteration 4 RMS(Cart)= 0.00000390 RMS(Int)= 0.00001597 Iteration 5 RMS(Cart)= 0.00000249 RMS(Int)= 0.00001699 Iteration 6 RMS(Cart)= 0.00000159 RMS(Int)= 0.00001767 Iteration 7 RMS(Cart)= 0.00000101 RMS(Int)= 0.00001812 Iteration 8 RMS(Cart)= 0.00000065 RMS(Int)= 0.00001841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76168 0.00114 0.00000 0.00086 0.00086 2.76254 R2 2.75740 0.00036 0.00000 -0.00077 -0.00077 2.75663 R3 1.91951 0.00057 0.00000 -0.00021 -0.00021 1.91930 R4 2.88452 0.00101 0.00000 0.00562 0.00562 2.89014 R5 2.06657 0.00057 0.00000 -0.00041 -0.00041 2.06617 R6 2.08296 -0.00039 0.00000 -0.00026 -0.00026 2.08270 R7 2.70358 0.00095 0.00000 -0.00002 -0.00002 2.70356 R8 2.07126 0.00044 0.00000 0.00027 0.00027 2.07152 R9 2.07275 -0.00065 0.00000 -0.00079 -0.00079 2.07196 R10 1.81924 0.00018 0.00000 0.00027 0.00027 1.81951 R11 2.06240 -0.00007 0.00000 0.00002 0.00002 2.06242 R12 2.06527 0.00007 0.00000 -0.00020 -0.00020 2.06507 R13 2.08290 -0.00029 0.00000 0.00011 0.00011 2.08302 A1 1.97008 -0.00023 0.00000 -0.00039 -0.00039 1.96968 A2 1.91597 0.00084 0.00000 0.00046 0.00046 1.91643 A3 1.90337 -0.00047 0.00000 0.00130 0.00130 1.90467 A4 1.94732 0.00102 0.00000 0.00394 0.00328 1.95061 A5 1.81610 0.00604 0.00000 0.05454 0.05454 1.87063 A6 2.02940 -0.00648 0.00000 -0.05562 -0.05547 1.97393 A7 1.86160 -0.00216 0.00000 0.00325 0.00256 1.86416 A8 1.93059 0.00236 0.00000 0.00432 0.00361 1.93421 A9 1.86563 -0.00038 0.00000 -0.00279 -0.00210 1.86353 A10 1.88523 0.00094 0.00000 0.00483 0.00410 1.88933 A11 1.87758 -0.00073 0.00000 0.01031 0.00967 1.88725 A12 1.95309 0.00069 0.00000 -0.00768 -0.00826 1.94483 A13 1.85926 0.00627 0.00000 0.05602 0.05573 1.91499 A14 1.98850 -0.00643 0.00000 -0.05610 -0.05623 1.93227 A15 1.89490 -0.00021 0.00000 -0.00082 -0.00028 1.89462 A16 1.90040 -0.00001 0.00000 -0.00098 -0.00098 1.89942 A17 1.91206 -0.00015 0.00000 0.00017 0.00017 1.91223 A18 1.90711 -0.00017 0.00000 0.00016 0.00015 1.90727 A19 1.98918 0.00035 0.00000 0.00083 0.00083 1.99001 A20 1.88075 0.00008 0.00000 -0.00007 -0.00007 1.88069 A21 1.89216 -0.00007 0.00000 -0.00113 -0.00113 1.89103 A22 1.87944 -0.00005 0.00000 -0.00001 -0.00001 1.87943 D1 3.09673 0.00092 0.00000 0.02117 0.02110 3.11782 D2 1.09599 -0.00034 0.00000 -0.01441 -0.01497 1.08102 D3 -0.95017 -0.00053 0.00000 -0.01848 -0.01785 -0.96802 D4 -1.05909 0.00077 0.00000 0.02289 0.02282 -1.03627 D5 -3.05983 -0.00050 0.00000 -0.01268 -0.01324 -3.07306 D6 1.17719 -0.00069 0.00000 -0.01675 -0.01612 1.16107 D7 3.08760 0.00037 0.00000 0.00067 0.00067 3.08827 D8 -1.13883 0.00028 0.00000 0.00078 0.00078 -1.13805 D9 0.96438 0.00034 0.00000 0.00144 0.00144 0.96581 D10 0.95315 -0.00021 0.00000 -0.00059 -0.00059 0.95257 D11 3.00990 -0.00030 0.00000 -0.00047 -0.00047 3.00943 D12 -1.17007 -0.00024 0.00000 0.00018 0.00018 -1.16989 D13 -2.35620 -0.00964 0.00000 0.00000 0.00000 -2.35620 D14 -0.35545 -0.00224 0.00000 0.07276 0.07282 -0.28263 D15 1.72448 -0.00255 0.00000 0.07381 0.07374 1.79821 D16 -0.38377 -0.00319 0.00000 0.06827 0.06828 -0.31549 D17 1.61697 0.00421 0.00000 0.14103 0.14111 1.75808 D18 -2.58628 0.00390 0.00000 0.14208 0.14202 -2.44426 D19 1.63890 -0.00365 0.00000 0.06902 0.06912 1.70801 D20 -2.64354 0.00375 0.00000 0.14178 0.14194 -2.50160 D21 -0.56362 0.00344 0.00000 0.14283 0.14285 -0.42076 D22 -3.06366 0.00195 0.00000 0.01784 0.01783 -3.04583 D23 1.20672 -0.00079 0.00000 -0.02444 -0.02527 1.18145 D24 -0.88206 -0.00098 0.00000 -0.02815 -0.02730 -0.90936 Item Value Threshold Converged? Maximum Force 0.003886 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.115273 0.001800 NO RMS Displacement 0.036007 0.001200 NO Predicted change in Energy=-1.624908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.304232 -0.645209 0.217922 2 6 0 0.310951 0.448910 0.967272 3 6 0 1.684586 0.058958 1.515106 4 8 0 1.765327 0.496416 2.874849 5 1 0 2.656179 0.332889 3.201519 6 6 0 -1.630221 -0.309469 -0.289005 7 1 0 -2.015439 -1.140030 -0.883052 8 1 0 -2.310555 -0.158013 0.552657 9 1 0 -1.656191 0.601759 -0.908700 10 1 0 0.293051 -0.907672 -0.560481 11 1 0 1.771614 -1.032936 1.472036 12 1 0 2.493115 0.497204 0.918124 13 1 0 -0.328910 0.648551 1.831086 14 1 0 0.370525 1.387096 0.392010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461873 0.000000 3 C 2.476678 1.529397 0.000000 4 O 3.556072 2.399233 1.430661 0.000000 5 H 4.315387 3.241206 1.965457 0.962846 0.000000 6 C 1.458747 2.433417 3.791899 4.710538 5.565034 7 H 2.094092 3.370538 4.569346 5.576197 6.377871 8 H 2.091588 2.722601 4.115159 4.736419 5.650301 9 H 2.156849 2.722551 4.162963 5.102267 5.963450 10 H 1.015650 2.043200 2.679328 3.992562 4.612592 11 H 2.456068 2.141073 1.096203 2.075294 2.374668 12 H 3.101699 2.183251 1.096433 2.087690 2.295099 13 H 2.068024 1.093368 2.121704 2.344870 3.299770 14 H 2.148457 1.102120 2.179919 2.983835 3.772122 6 7 8 9 10 6 C 0.000000 7 H 1.091383 0.000000 8 H 1.092789 1.764288 0.000000 9 H 1.102285 1.778635 1.772289 0.000000 10 H 2.032369 2.342471 2.929134 2.489816 0.000000 11 H 3.898353 4.460906 4.274909 4.482185 2.516538 12 H 4.371473 5.123654 4.861904 4.534860 3.000038 13 H 2.665708 3.661960 2.492357 3.044716 2.920318 14 H 2.710184 3.702024 3.098606 2.533019 2.485800 11 12 13 14 11 H 0.000000 12 H 1.780087 0.000000 13 H 2.714501 2.969887 0.000000 14 H 2.997676 2.360951 1.762271 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.2515512 2.1039906 2.0237988 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.5813118563 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.57D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.006200 -0.007738 0.011626 Rot= 0.999999 -0.001140 0.000080 0.000856 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.774812303 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001421776 0.001055218 -0.002418947 2 6 -0.001528029 -0.000812671 0.004027422 3 6 -0.001297786 -0.003942410 0.000140253 4 8 0.001018585 0.002819321 -0.001102207 5 1 -0.000083017 -0.000052482 -0.000023387 6 6 -0.000116938 -0.000047602 -0.000248374 7 1 0.000040200 0.000000222 0.000062466 8 1 -0.000008627 0.000021651 0.000038746 9 1 0.000036097 0.000014695 0.000077018 10 1 -0.000028684 0.000009818 -0.000058535 11 1 0.000381235 0.000022860 -0.000512593 12 1 -0.000116189 0.000536848 0.000449663 13 1 0.000148187 0.000667598 0.000040981 14 1 0.000133189 -0.000293066 -0.000472507 ------------------------------------------------------------------- Cartesian Forces: Max 0.004027422 RMS 0.001169707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002924774 RMS 0.000654148 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 26 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.63D-03 DEPred=-1.62D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 1.9224D+00 1.0263D+00 Trust test= 1.00D+00 RLast= 3.42D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00328 0.00352 0.01736 0.02367 Eigenvalues --- 0.04876 0.05167 0.05947 0.07094 0.07672 Eigenvalues --- 0.08630 0.10436 0.11247 0.11897 0.14388 Eigenvalues --- 0.15094 0.16345 0.16668 0.17359 0.19164 Eigenvalues --- 0.23471 0.25968 0.30723 0.32177 0.33211 Eigenvalues --- 0.33490 0.34338 0.34669 0.34945 0.35235 Eigenvalues --- 0.36183 0.37620 0.43719 0.45634 0.55411 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.16554414D-05 EMin= 1.89634766D-03 Quartic linear search produced a step of 0.14074. Iteration 1 RMS(Cart)= 0.00952480 RMS(Int)= 0.00008712 Iteration 2 RMS(Cart)= 0.00007492 RMS(Int)= 0.00005724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005724 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76254 -0.00005 0.00012 -0.00024 -0.00012 2.76242 R2 2.75663 0.00007 -0.00011 -0.00002 -0.00013 2.75651 R3 1.91930 0.00003 -0.00003 -0.00005 -0.00008 1.91922 R4 2.89014 -0.00031 0.00079 -0.00139 -0.00060 2.88954 R5 2.06617 0.00007 -0.00006 -0.00022 -0.00028 2.06589 R6 2.08270 0.00000 -0.00004 0.00049 0.00045 2.08316 R7 2.70356 -0.00017 -0.00000 -0.00030 -0.00030 2.70325 R8 2.07152 0.00003 0.00004 -0.00021 -0.00018 2.07135 R9 2.07196 -0.00012 -0.00011 0.00008 -0.00004 2.07192 R10 1.81951 -0.00008 0.00004 -0.00012 -0.00008 1.81943 R11 2.06242 -0.00005 0.00000 -0.00020 -0.00019 2.06222 R12 2.06507 0.00004 -0.00003 0.00020 0.00017 2.06524 R13 2.08302 -0.00003 0.00002 0.00003 0.00005 2.08306 A1 1.96968 0.00004 -0.00006 0.00027 0.00021 1.96990 A2 1.91643 0.00001 0.00006 -0.00141 -0.00135 1.91508 A3 1.90467 -0.00006 0.00018 -0.00046 -0.00028 1.90439 A4 1.95061 -0.00001 0.00046 -0.00053 -0.00020 1.95041 A5 1.87063 0.00134 0.00768 0.00090 0.00856 1.87920 A6 1.97393 -0.00118 -0.00781 0.00056 -0.00725 1.96668 A7 1.86416 0.00013 0.00036 0.00499 0.00523 1.86939 A8 1.93421 -0.00009 0.00051 -0.00527 -0.00489 1.92932 A9 1.86353 -0.00006 -0.00030 -0.00006 -0.00023 1.86330 A10 1.88933 -0.00048 0.00058 -0.00260 -0.00216 1.88716 A11 1.88725 0.00057 0.00136 0.00538 0.00664 1.89389 A12 1.94483 -0.00022 -0.00116 -0.00307 -0.00434 1.94048 A13 1.91499 0.00142 0.00784 -0.00072 0.00708 1.92207 A14 1.93227 -0.00114 -0.00791 0.00052 -0.00744 1.92482 A15 1.89462 -0.00007 -0.00004 0.00062 0.00067 1.89529 A16 1.89942 -0.00004 -0.00014 0.00011 -0.00003 1.89939 A17 1.91223 -0.00003 0.00002 0.00009 0.00011 1.91234 A18 1.90727 -0.00002 0.00002 -0.00005 -0.00003 1.90724 A19 1.99001 -0.00005 0.00012 -0.00078 -0.00066 1.98935 A20 1.88069 0.00002 -0.00001 0.00007 0.00006 1.88074 A21 1.89103 0.00008 -0.00016 0.00113 0.00097 1.89200 A22 1.87943 0.00000 -0.00000 -0.00042 -0.00042 1.87901 D1 3.11782 0.00070 0.00297 0.01006 0.01302 3.13084 D2 1.08102 -0.00026 -0.00211 0.00378 0.00158 1.08260 D3 -0.96802 -0.00038 -0.00251 0.00296 0.00055 -0.96748 D4 -1.03627 0.00066 0.00321 0.00863 0.01184 -1.02443 D5 -3.07306 -0.00030 -0.00186 0.00236 0.00040 -3.07266 D6 1.16107 -0.00042 -0.00227 0.00153 -0.00063 1.16044 D7 3.08827 0.00001 0.00009 -0.00156 -0.00147 3.08680 D8 -1.13805 0.00001 0.00011 -0.00146 -0.00135 -1.13940 D9 0.96581 -0.00003 0.00020 -0.00255 -0.00235 0.96346 D10 0.95257 0.00001 -0.00008 0.00039 0.00031 0.95288 D11 3.00943 0.00001 -0.00007 0.00049 0.00043 3.00986 D12 -1.16989 -0.00003 0.00003 -0.00060 -0.00057 -1.17046 D13 -2.35620 -0.00292 0.00000 0.00000 -0.00000 -2.35620 D14 -0.28263 -0.00118 0.01025 0.00070 0.01096 -0.27167 D15 1.79821 -0.00103 0.01038 0.00303 0.01339 1.81160 D16 -0.31549 -0.00124 0.00961 0.00380 0.01341 -0.30207 D17 1.75808 0.00050 0.01986 0.00449 0.02437 1.78245 D18 -2.44426 0.00065 0.01999 0.00683 0.02680 -2.41746 D19 1.70801 -0.00128 0.00973 0.00382 0.01356 1.72157 D20 -2.50160 0.00046 0.01998 0.00452 0.02451 -2.47709 D21 -0.42076 0.00061 0.02011 0.00685 0.02695 -0.39382 D22 -3.04583 0.00080 0.00251 -0.02386 -0.02135 -3.06718 D23 1.18145 -0.00040 -0.00356 -0.02841 -0.03210 1.14935 D24 -0.90936 -0.00051 -0.00384 -0.02905 -0.03275 -0.94212 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.030774 0.001800 NO RMS Displacement 0.009522 0.001200 NO Predicted change in Energy=-3.535415D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.308353 -0.647921 0.225049 2 6 0 0.307556 0.446923 0.972616 3 6 0 1.684381 0.059653 1.513417 4 8 0 1.767643 0.496893 2.872909 5 1 0 2.654283 0.318282 3.202991 6 6 0 -1.630295 -0.309237 -0.290226 7 1 0 -2.015198 -1.140231 -0.883685 8 1 0 -2.314720 -0.152584 0.547274 9 1 0 -1.649119 0.600665 -0.912167 10 1 0 0.292131 -0.914627 -0.549383 11 1 0 1.784795 -1.030592 1.461050 12 1 0 2.485714 0.513489 0.918419 13 1 0 -0.329054 0.658753 1.835742 14 1 0 0.370034 1.378989 0.387339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461809 0.000000 3 C 2.476195 1.529081 0.000000 4 O 3.554086 2.396970 1.430500 0.000000 5 H 4.310325 3.240100 1.965264 0.962801 0.000000 6 C 1.458680 2.433479 3.791607 4.711821 5.563628 7 H 2.094034 3.370475 4.568665 5.576922 6.374342 8 H 2.091577 2.723354 4.119621 4.743004 5.653807 9 H 2.156358 2.721143 4.157928 5.100180 5.961001 10 H 1.015607 2.042189 2.672587 3.985174 4.602189 11 H 2.460773 2.145659 1.096111 2.080108 2.368508 12 H 3.104262 2.179848 1.096414 2.082290 2.299085 13 H 2.074165 1.093220 2.125261 2.344793 3.299332 14 H 2.143574 1.102360 2.176282 2.984872 3.777669 6 7 8 9 10 6 C 0.000000 7 H 1.091281 0.000000 8 H 1.092878 1.764314 0.000000 9 H 1.102310 1.779197 1.772110 0.000000 10 H 2.032088 2.342311 2.928999 2.489211 0.000000 11 H 3.905146 4.466515 4.290910 4.481621 2.506659 12 H 4.367978 5.122555 4.860613 4.522774 3.000960 13 H 2.673944 3.670791 2.502256 3.049090 2.924075 14 H 2.703797 3.694767 3.095027 2.524180 2.478747 11 12 13 14 11 H 0.000000 12 H 1.780427 0.000000 13 H 2.731783 2.964034 0.000000 14 H 2.993406 2.346750 1.762195 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.2945816 2.1040666 2.0242161 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6040996472 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.51D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.002375 -0.002037 0.002298 Rot= 1.000000 0.000370 -0.000293 0.000172 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.774847419 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000952196 0.000692778 -0.001700797 2 6 -0.000954522 -0.000403065 0.002127708 3 6 -0.000685367 -0.002086449 0.000220733 4 8 0.000767499 0.001804770 -0.000588808 5 1 0.000008672 0.000009577 0.000010796 6 6 -0.000113612 0.000031252 -0.000021480 7 1 0.000008935 0.000000370 0.000000470 8 1 0.000007190 -0.000009631 -0.000009152 9 1 0.000011980 -0.000009586 0.000008348 10 1 -0.000001862 0.000006899 -0.000000491 11 1 0.000001400 0.000010925 -0.000009816 12 1 -0.000010407 -0.000016443 -0.000012847 13 1 0.000018373 -0.000023144 -0.000006313 14 1 -0.000010477 -0.000008254 -0.000018350 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127708 RMS 0.000671923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001915011 RMS 0.000414546 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 26 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.51D-05 DEPred=-3.54D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 8.09D-02 DXNew= 1.9224D+00 2.4260D-01 Trust test= 9.93D-01 RLast= 8.09D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00192 0.00329 0.00353 0.01717 0.02371 Eigenvalues --- 0.04877 0.05183 0.05921 0.07098 0.07673 Eigenvalues --- 0.08632 0.10419 0.11255 0.11896 0.14378 Eigenvalues --- 0.15089 0.16347 0.16666 0.17359 0.19167 Eigenvalues --- 0.23488 0.25986 0.30711 0.32177 0.33220 Eigenvalues --- 0.33491 0.34341 0.34668 0.34947 0.35241 Eigenvalues --- 0.36179 0.37656 0.43753 0.45633 0.55413 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.93870825D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95566 0.04434 Iteration 1 RMS(Cart)= 0.00112254 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76242 -0.00002 0.00001 -0.00010 -0.00010 2.76232 R2 2.75651 0.00009 0.00001 0.00028 0.00028 2.75679 R3 1.91922 -0.00000 0.00000 -0.00001 -0.00001 1.91921 R4 2.88954 0.00001 0.00003 0.00001 0.00004 2.88958 R5 2.06589 -0.00002 0.00001 -0.00004 -0.00003 2.06585 R6 2.08316 0.00000 -0.00002 0.00002 -0.00000 2.08316 R7 2.70325 0.00005 0.00001 0.00005 0.00007 2.70332 R8 2.07135 -0.00001 0.00001 -0.00003 -0.00002 2.07132 R9 2.07192 -0.00001 0.00000 -0.00003 -0.00003 2.07190 R10 1.81943 0.00001 0.00000 0.00002 0.00002 1.81945 R11 2.06222 -0.00000 0.00001 -0.00002 -0.00001 2.06221 R12 2.06524 -0.00001 -0.00001 -0.00004 -0.00005 2.06519 R13 2.08306 -0.00001 -0.00000 -0.00004 -0.00005 2.08302 A1 1.96990 0.00001 -0.00001 0.00001 -0.00000 1.96989 A2 1.91508 -0.00001 0.00006 -0.00004 0.00002 1.91511 A3 1.90439 0.00000 0.00001 -0.00008 -0.00006 1.90433 A4 1.95041 0.00002 0.00001 0.00004 0.00005 1.95046 A5 1.87920 0.00075 -0.00038 0.00024 -0.00014 1.87906 A6 1.96668 -0.00074 0.00032 -0.00040 -0.00008 1.96661 A7 1.86939 0.00005 -0.00023 -0.00001 -0.00024 1.86916 A8 1.92932 -0.00002 0.00022 0.00005 0.00026 1.92958 A9 1.86330 -0.00000 0.00001 0.00011 0.00011 1.86342 A10 1.88716 0.00002 0.00010 0.00006 0.00016 1.88732 A11 1.89389 0.00017 -0.00029 0.00014 -0.00016 1.89374 A12 1.94048 -0.00018 0.00019 -0.00028 -0.00009 1.94040 A13 1.92207 0.00077 -0.00031 0.00035 0.00004 1.92210 A14 1.92482 -0.00074 0.00033 -0.00021 0.00012 1.92494 A15 1.89529 -0.00000 -0.00003 -0.00005 -0.00008 1.89522 A16 1.89939 0.00002 0.00000 0.00006 0.00006 1.89945 A17 1.91234 -0.00001 -0.00000 -0.00010 -0.00010 1.91224 A18 1.90724 0.00000 0.00000 0.00003 0.00003 1.90727 A19 1.98935 -0.00002 0.00003 -0.00014 -0.00012 1.98924 A20 1.88074 0.00000 -0.00000 0.00007 0.00007 1.88081 A21 1.89200 0.00001 -0.00004 0.00005 0.00001 1.89202 A22 1.87901 0.00001 0.00002 0.00011 0.00013 1.87914 D1 3.13084 0.00037 -0.00058 -0.00128 -0.00185 3.12899 D2 1.08260 -0.00017 -0.00007 -0.00144 -0.00151 1.08109 D3 -0.96748 -0.00022 -0.00002 -0.00149 -0.00152 -0.96900 D4 -1.02443 0.00037 -0.00052 -0.00139 -0.00192 -1.02635 D5 -3.07266 -0.00017 -0.00002 -0.00156 -0.00158 -3.07424 D6 1.16044 -0.00022 0.00003 -0.00161 -0.00159 1.15885 D7 3.08680 -0.00001 0.00007 -0.00100 -0.00093 3.08587 D8 -1.13940 -0.00001 0.00006 -0.00096 -0.00090 -1.14030 D9 0.96346 -0.00000 0.00010 -0.00090 -0.00079 0.96267 D10 0.95288 -0.00000 -0.00001 -0.00090 -0.00092 0.95196 D11 3.00986 -0.00000 -0.00002 -0.00086 -0.00088 3.00898 D12 -1.17046 0.00000 0.00003 -0.00080 -0.00078 -1.17124 D13 -2.35620 -0.00192 0.00000 0.00000 0.00000 -2.35620 D14 -0.27167 -0.00089 -0.00049 0.00053 0.00005 -0.27163 D15 1.81160 -0.00089 -0.00059 0.00039 -0.00020 1.81140 D16 -0.30207 -0.00096 -0.00059 0.00031 -0.00028 -0.30235 D17 1.78245 0.00007 -0.00108 0.00085 -0.00023 1.78222 D18 -2.41746 0.00006 -0.00119 0.00071 -0.00048 -2.41794 D19 1.72157 -0.00095 -0.00060 0.00046 -0.00014 1.72143 D20 -2.47709 0.00008 -0.00109 0.00099 -0.00009 -2.47718 D21 -0.39382 0.00008 -0.00119 0.00086 -0.00034 -0.39415 D22 -3.06718 0.00044 0.00095 0.00134 0.00229 -3.06489 D23 1.14935 -0.00021 0.00142 0.00094 0.00236 1.15172 D24 -0.94212 -0.00022 0.00145 0.00091 0.00236 -0.93976 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003093 0.001800 NO RMS Displacement 0.001122 0.001200 YES Predicted change in Energy=-8.860397D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.307941 -0.647719 0.224352 2 6 0 0.308050 0.446997 0.971940 3 6 0 1.684347 0.059232 1.513786 4 8 0 1.767140 0.496819 2.873232 5 1 0 2.654125 0.319731 3.203236 6 6 0 -1.630544 -0.309306 -0.289830 7 1 0 -2.015050 -1.139858 -0.884150 8 1 0 -2.314636 -0.154220 0.548199 9 1 0 -1.650222 0.601312 -0.910651 10 1 0 0.292028 -0.913790 -0.550693 11 1 0 1.784123 -1.031074 1.461743 12 1 0 2.486221 0.512347 0.918994 13 1 0 -0.328899 0.659092 1.834729 14 1 0 0.371057 1.378895 0.386458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461758 0.000000 3 C 2.476213 1.529101 0.000000 4 O 3.554223 2.397152 1.430536 0.000000 5 H 4.310864 3.240207 1.965342 0.962811 0.000000 6 C 1.458829 2.433558 3.791747 4.711587 5.563774 7 H 2.094087 3.370457 4.568747 5.576881 6.374819 8 H 2.091708 2.723876 4.119440 4.742418 5.653533 9 H 2.156392 2.720808 4.158256 5.099711 5.960768 10 H 1.015604 2.042158 2.673461 3.986106 4.603592 11 H 2.460656 2.145551 1.096098 2.080156 2.369467 12 H 3.104130 2.179794 1.096400 2.082395 2.298490 13 H 2.074008 1.093203 2.125088 2.344824 3.299456 14 H 2.143475 1.102358 2.176490 2.985155 3.777362 6 7 8 9 10 6 C 0.000000 7 H 1.091274 0.000000 8 H 1.092853 1.764329 0.000000 9 H 1.102285 1.779178 1.772151 0.000000 10 H 2.032174 2.341988 2.929028 2.489465 0.000000 11 H 3.904984 4.466404 4.289902 4.481926 2.507988 12 H 4.368537 5.122748 4.861072 4.523900 3.001388 13 H 2.673167 3.670372 2.501957 3.047350 2.923995 14 H 2.704403 3.694871 3.096700 2.524420 2.478085 11 12 13 14 11 H 0.000000 12 H 1.780356 0.000000 13 H 2.731418 2.963951 0.000000 14 H 2.993484 2.347002 1.762255 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.2863822 2.1041003 2.0241843 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6003550536 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.51D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000157 0.000015 -0.000123 Rot= 1.000000 -0.000018 0.000040 0.000005 Ang= -0.01 deg. 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) = -249.774847508 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000874910 0.000675073 -0.001732508 2 6 -0.000967852 -0.000404719 0.002173722 3 6 -0.000674065 -0.002088866 0.000186215 4 8 0.000762837 0.001814870 -0.000619574 5 1 -0.000004850 0.000001092 0.000001040 6 6 -0.000020514 0.000008472 -0.000014604 7 1 0.000003684 -0.000000581 0.000002355 8 1 0.000003690 -0.000003232 0.000000539 9 1 0.000003142 -0.000002557 0.000002812 10 1 -0.000001231 0.000003878 -0.000002157 11 1 0.000007164 0.000005305 0.000001395 12 1 0.000003494 -0.000004071 -0.000000399 13 1 0.000004582 -0.000003183 -0.000002743 14 1 0.000005008 -0.000001482 0.000003909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002173722 RMS 0.000675442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001919592 RMS 0.000415186 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 26 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.86D-08 DEPred=-8.86D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.21D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00199 0.00326 0.00351 0.01713 0.02336 Eigenvalues --- 0.04895 0.05210 0.05922 0.07103 0.07678 Eigenvalues --- 0.08642 0.10713 0.11296 0.11897 0.14376 Eigenvalues --- 0.14939 0.16395 0.16693 0.17359 0.19146 Eigenvalues --- 0.23503 0.26032 0.30608 0.32169 0.33072 Eigenvalues --- 0.33454 0.34206 0.34668 0.34949 0.35129 Eigenvalues --- 0.36079 0.37747 0.42373 0.45633 0.55490 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.62613846D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99694 0.00464 -0.00158 Iteration 1 RMS(Cart)= 0.00009903 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76232 0.00002 0.00000 0.00004 0.00004 2.76236 R2 2.75679 0.00001 -0.00000 0.00005 0.00005 2.75683 R3 1.91921 -0.00000 -0.00000 0.00000 0.00000 1.91921 R4 2.88958 0.00000 -0.00000 -0.00000 -0.00000 2.88958 R5 2.06585 -0.00001 -0.00000 -0.00002 -0.00002 2.06584 R6 2.08316 -0.00000 0.00000 -0.00001 -0.00001 2.08315 R7 2.70332 0.00001 -0.00000 0.00003 0.00003 2.70335 R8 2.07132 -0.00000 -0.00000 -0.00001 -0.00001 2.07131 R9 2.07190 0.00000 0.00000 0.00000 0.00000 2.07190 R10 1.81945 -0.00000 -0.00000 -0.00000 -0.00000 1.81944 R11 2.06221 -0.00000 -0.00000 -0.00001 -0.00001 2.06220 R12 2.06519 -0.00000 0.00000 -0.00001 -0.00001 2.06519 R13 2.08302 -0.00000 0.00000 -0.00001 -0.00001 2.08300 A1 1.96989 0.00000 0.00000 -0.00004 -0.00004 1.96985 A2 1.91511 -0.00000 -0.00000 -0.00004 -0.00004 1.91507 A3 1.90433 -0.00000 -0.00000 -0.00006 -0.00006 1.90427 A4 1.95046 0.00002 -0.00000 0.00009 0.00009 1.95055 A5 1.87906 0.00075 0.00001 -0.00004 -0.00003 1.87903 A6 1.96661 -0.00072 -0.00001 0.00002 0.00001 1.96661 A7 1.86916 0.00007 0.00001 -0.00005 -0.00004 1.86911 A8 1.92958 -0.00005 -0.00001 -0.00004 -0.00005 1.92953 A9 1.86342 -0.00001 -0.00000 0.00002 0.00002 1.86343 A10 1.88732 -0.00002 -0.00000 -0.00003 -0.00003 1.88729 A11 1.89374 0.00018 0.00001 0.00004 0.00005 1.89379 A12 1.94040 -0.00016 -0.00001 0.00005 0.00004 1.94044 A13 1.92210 0.00078 0.00001 -0.00003 -0.00002 1.92209 A14 1.92494 -0.00075 -0.00001 0.00002 0.00001 1.92495 A15 1.89522 -0.00001 0.00000 -0.00004 -0.00004 1.89517 A16 1.89945 0.00000 -0.00000 0.00001 0.00001 1.89947 A17 1.91224 -0.00000 0.00000 -0.00003 -0.00003 1.91221 A18 1.90727 -0.00000 -0.00000 -0.00002 -0.00002 1.90724 A19 1.98924 -0.00000 -0.00000 -0.00002 -0.00002 1.98922 A20 1.88081 0.00000 -0.00000 0.00001 0.00001 1.88082 A21 1.89202 0.00000 0.00000 0.00003 0.00003 1.89205 A22 1.87914 0.00000 -0.00000 0.00003 0.00003 1.87917 D1 3.12899 0.00039 0.00003 -0.00004 -0.00001 3.12897 D2 1.08109 -0.00017 0.00001 -0.00000 0.00001 1.08110 D3 -0.96900 -0.00022 0.00001 -0.00001 0.00000 -0.96900 D4 -1.02635 0.00039 0.00002 -0.00017 -0.00014 -1.02649 D5 -3.07424 -0.00017 0.00001 -0.00013 -0.00013 -3.07437 D6 1.15885 -0.00022 0.00000 -0.00014 -0.00013 1.15872 D7 3.08587 -0.00000 0.00000 -0.00009 -0.00009 3.08578 D8 -1.14030 -0.00000 0.00000 -0.00010 -0.00010 -1.14040 D9 0.96267 -0.00000 -0.00000 -0.00010 -0.00010 0.96257 D10 0.95196 0.00000 0.00000 0.00003 0.00003 0.95199 D11 3.00898 0.00000 0.00000 0.00001 0.00001 3.00899 D12 -1.17124 0.00000 0.00000 0.00002 0.00002 -1.17122 D13 -2.35620 -0.00192 -0.00000 0.00000 0.00000 -2.35620 D14 -0.27163 -0.00090 0.00002 -0.00003 -0.00001 -0.27164 D15 1.81140 -0.00088 0.00002 -0.00003 -0.00001 1.81139 D16 -0.30235 -0.00095 0.00002 -0.00003 -0.00001 -0.30236 D17 1.78222 0.00007 0.00004 -0.00006 -0.00002 1.78219 D18 -2.41794 0.00008 0.00004 -0.00006 -0.00002 -2.41796 D19 1.72143 -0.00095 0.00002 -0.00007 -0.00004 1.72139 D20 -2.47718 0.00007 0.00004 -0.00009 -0.00005 -2.47724 D21 -0.39415 0.00008 0.00004 -0.00009 -0.00005 -0.39421 D22 -3.06489 0.00044 -0.00004 -0.00018 -0.00022 -3.06511 D23 1.15172 -0.00021 -0.00006 -0.00019 -0.00025 1.15147 D24 -0.93976 -0.00023 -0.00006 -0.00013 -0.00019 -0.93995 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.681860D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4618 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4588 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0156 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5291 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0932 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1024 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4305 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0961 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9628 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1023 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8665 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.7275 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.11 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.753 -DE/DX = 0.0 ! ! A5 A(1,2,13) 107.6622 -DE/DX = 0.0008 ! ! A6 A(1,2,14) 112.6782 -DE/DX = -0.0007 ! ! A7 A(3,2,13) 107.0948 -DE/DX = 0.0001 ! ! A8 A(3,2,14) 110.5569 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.766 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.1356 -DE/DX = 0.0 ! ! A11 A(2,3,11) 108.5032 -DE/DX = 0.0002 ! ! A12 A(2,3,12) 111.1766 -DE/DX = -0.0002 ! ! A13 A(4,3,11) 110.1285 -DE/DX = 0.0008 ! ! A14 A(4,3,12) 110.2912 -DE/DX = -0.0007 ! ! A15 A(11,3,12) 108.5879 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.8307 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5632 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.2784 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.9749 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.7624 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.4045 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.6666 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.2777 -DE/DX = 0.0004 ! ! D2 D(6,1,2,13) 61.9422 -DE/DX = -0.0002 ! ! D3 D(6,1,2,14) -55.5194 -DE/DX = -0.0002 ! ! D4 D(10,1,2,3) -58.8055 -DE/DX = 0.0004 ! ! D5 D(10,1,2,13) -176.141 -DE/DX = -0.0002 ! ! D6 D(10,1,2,14) 66.3974 -DE/DX = -0.0002 ! ! D7 D(2,1,6,7) 176.8073 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.3343 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 55.157 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 54.5433 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 172.4017 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -67.107 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -135.0002 -DE/DX = -0.0019 ! ! D14 D(1,2,3,11) -15.5631 -DE/DX = -0.0009 ! ! D15 D(1,2,3,12) 103.7857 -DE/DX = -0.0009 ! ! D16 D(13,2,3,4) -17.3236 -DE/DX = -0.001 ! ! D17 D(13,2,3,11) 102.1135 -DE/DX = 0.0001 ! ! D18 D(13,2,3,12) -138.5376 -DE/DX = 0.0001 ! ! D19 D(14,2,3,4) 98.6307 -DE/DX = -0.001 ! ! D20 D(14,2,3,11) -141.9322 -DE/DX = 0.0001 ! ! D21 D(14,2,3,12) -22.5834 -DE/DX = 0.0001 ! ! D22 D(2,3,4,5) -175.6055 -DE/DX = 0.0004 ! ! D23 D(11,3,4,5) 65.9885 -DE/DX = -0.0002 ! ! D24 D(12,3,4,5) -53.8442 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02159147 RMS(Int)= 0.01633288 Iteration 2 RMS(Cart)= 0.00038530 RMS(Int)= 0.01633087 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.01633087 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01633087 Iteration 1 RMS(Cart)= 0.01374369 RMS(Int)= 0.01041632 Iteration 2 RMS(Cart)= 0.00875784 RMS(Int)= 0.01155728 Iteration 3 RMS(Cart)= 0.00558326 RMS(Int)= 0.01325686 Iteration 4 RMS(Cart)= 0.00356071 RMS(Int)= 0.01460500 Iteration 5 RMS(Cart)= 0.00227144 RMS(Int)= 0.01554385 Iteration 6 RMS(Cart)= 0.00144925 RMS(Int)= 0.01616910 Iteration 7 RMS(Cart)= 0.00092478 RMS(Int)= 0.01657750 Iteration 8 RMS(Cart)= 0.00059016 RMS(Int)= 0.01684166 Iteration 9 RMS(Cart)= 0.00037664 RMS(Int)= 0.01701162 Iteration 10 RMS(Cart)= 0.00024038 RMS(Int)= 0.01712062 Iteration 11 RMS(Cart)= 0.00015341 RMS(Int)= 0.01719041 Iteration 12 RMS(Cart)= 0.00009791 RMS(Int)= 0.01723504 Iteration 13 RMS(Cart)= 0.00006249 RMS(Int)= 0.01726356 Iteration 14 RMS(Cart)= 0.00003989 RMS(Int)= 0.01728178 Iteration 15 RMS(Cart)= 0.00002546 RMS(Int)= 0.01729341 Iteration 16 RMS(Cart)= 0.00001625 RMS(Int)= 0.01730084 Iteration 17 RMS(Cart)= 0.00001037 RMS(Int)= 0.01730558 Iteration 18 RMS(Cart)= 0.00000662 RMS(Int)= 0.01730860 Iteration 19 RMS(Cart)= 0.00000422 RMS(Int)= 0.01731054 Iteration 20 RMS(Cart)= 0.00000270 RMS(Int)= 0.01731177 Iteration 21 RMS(Cart)= 0.00000172 RMS(Int)= 0.01731256 Iteration 22 RMS(Cart)= 0.00000110 RMS(Int)= 0.01731306 Iteration 23 RMS(Cart)= 0.00000070 RMS(Int)= 0.01731338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.298028 -0.639232 0.235410 2 6 0 0.334250 0.484822 0.923842 3 6 0 1.702446 0.104432 1.490900 4 8 0 1.713312 0.424883 2.885706 5 1 0 2.583714 0.222735 3.244444 6 6 0 -1.631064 -0.320574 -0.264380 7 1 0 -2.028481 -1.174567 -0.815611 8 1 0 -2.297202 -0.130029 0.580852 9 1 0 -1.663337 0.563672 -0.921863 10 1 0 0.285254 -0.937942 -0.540560 11 1 0 1.799479 -0.985239 1.422749 12 1 0 2.521770 0.564600 0.925955 13 1 0 -0.319175 0.674295 1.779577 14 1 0 0.396863 1.426599 0.354324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461920 0.000000 3 C 2.476124 1.529122 0.000000 4 O 3.493122 2.398816 1.431185 0.000000 5 H 4.254610 3.242525 1.966098 0.962889 0.000000 6 C 1.458876 2.433720 3.791297 4.654418 5.511024 7 H 2.094206 3.370722 4.568988 5.500819 6.301495 8 H 2.091726 2.724009 4.108570 4.658810 5.571580 9 H 2.156462 2.720881 4.166632 5.091031 5.959176 10 H 1.015664 2.042334 2.687342 3.954231 4.577810 11 H 2.434959 2.134685 1.096103 2.033744 2.322240 12 H 3.142821 2.188975 1.096453 2.124558 2.344375 13 H 2.027376 1.093228 2.120149 2.327387 3.282758 14 H 2.182813 1.102368 2.178183 3.023966 3.818952 6 7 8 9 10 6 C 0.000000 7 H 1.091376 0.000000 8 H 1.092916 1.764478 0.000000 9 H 1.102368 1.779353 1.772332 0.000000 10 H 2.032164 2.342011 2.929056 2.489426 0.000000 11 H 3.880310 4.438398 4.268837 4.459531 2.479858 12 H 4.409814 5.173253 4.880994 4.574883 3.067622 13 H 2.624611 3.615940 2.448769 3.019401 2.889235 14 H 2.747344 3.743943 3.119678 2.572492 2.530677 11 12 13 14 11 H 0.000000 12 H 1.780592 0.000000 13 H 2.714788 2.968446 0.000000 14 H 2.987612 2.363268 1.763524 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.3021994 2.1313981 2.0642540 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.8563282957 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.64D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.003046 0.018906 -0.004133 Rot= 0.999970 -0.007042 0.000306 -0.003312 Ang= -0.89 deg. 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) = -249.772468449 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004189544 0.002783343 -0.008049835 2 6 -0.004807566 -0.002451293 0.011662764 3 6 -0.005461060 -0.014473495 0.002516067 4 8 0.003889404 0.009252780 -0.001385734 5 1 0.000127373 -0.000005040 0.000024601 6 6 -0.000265873 0.000354951 -0.000438281 7 1 0.000079704 0.000008803 0.000071322 8 1 0.000017844 0.000036311 0.000102946 9 1 -0.000151925 -0.000295239 0.000117606 10 1 -0.000338997 -0.000624854 -0.000730693 11 1 0.001399450 -0.000031313 -0.005927547 12 1 0.000372176 0.003264360 0.004461418 13 1 0.002523292 0.005028626 0.001640808 14 1 -0.001573368 -0.002847940 -0.004065442 ------------------------------------------------------------------- Cartesian Forces: Max 0.014473495 RMS 0.004181551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009033777 RMS 0.002394398 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 27 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00199 0.00326 0.00351 0.01711 0.02336 Eigenvalues --- 0.04907 0.05153 0.06027 0.07104 0.07679 Eigenvalues --- 0.08619 0.10769 0.11277 0.11897 0.14381 Eigenvalues --- 0.14972 0.16381 0.16710 0.17361 0.19038 Eigenvalues --- 0.23537 0.26024 0.30618 0.32170 0.33058 Eigenvalues --- 0.33450 0.34206 0.34669 0.34954 0.35118 Eigenvalues --- 0.36071 0.37729 0.42419 0.45635 0.55492 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.99917720D-03 EMin= 1.99440007D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03682666 RMS(Int)= 0.00141244 Iteration 2 RMS(Cart)= 0.00135015 RMS(Int)= 0.00035493 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00035493 Iteration 1 RMS(Cart)= 0.00001380 RMS(Int)= 0.00001053 Iteration 2 RMS(Cart)= 0.00000879 RMS(Int)= 0.00001169 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00001341 Iteration 4 RMS(Cart)= 0.00000357 RMS(Int)= 0.00001477 Iteration 5 RMS(Cart)= 0.00000228 RMS(Int)= 0.00001572 Iteration 6 RMS(Cart)= 0.00000145 RMS(Int)= 0.00001635 Iteration 7 RMS(Cart)= 0.00000092 RMS(Int)= 0.00001676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76263 0.00094 0.00000 0.00004 0.00004 2.76267 R2 2.75688 0.00037 0.00000 -0.00008 -0.00008 2.75680 R3 1.91933 0.00055 0.00000 -0.00021 -0.00021 1.91912 R4 2.88962 0.00067 0.00000 0.00401 0.00401 2.89363 R5 2.06590 0.00065 0.00000 -0.00013 -0.00013 2.06578 R6 2.08317 -0.00042 0.00000 0.00021 0.00021 2.08339 R7 2.70455 0.00077 0.00000 -0.00045 -0.00045 2.70410 R8 2.07133 0.00052 0.00000 0.00050 0.00050 2.07184 R9 2.07200 -0.00065 0.00000 -0.00091 -0.00091 2.07108 R10 1.81960 0.00013 0.00000 0.00010 0.00010 1.81969 R11 2.06240 -0.00007 0.00000 -0.00020 -0.00020 2.06220 R12 2.06531 0.00008 0.00000 -0.00012 -0.00012 2.06519 R13 2.08317 -0.00030 0.00000 -0.00004 -0.00004 2.08314 A1 1.96988 -0.00017 0.00000 0.00004 0.00004 1.96992 A2 1.91509 0.00075 0.00000 -0.00025 -0.00025 1.91483 A3 1.90419 -0.00041 0.00000 0.00126 0.00126 1.90545 A4 1.95017 0.00072 0.00000 0.00324 0.00251 1.95268 A5 1.81663 0.00587 0.00000 0.05619 0.05617 1.87280 A6 2.02434 -0.00609 0.00000 -0.05527 -0.05518 1.96917 A7 1.86255 -0.00206 0.00000 0.00513 0.00442 1.86697 A8 1.93188 0.00236 0.00000 0.00190 0.00112 1.93300 A9 1.86532 -0.00041 0.00000 -0.00314 -0.00241 1.86290 A10 1.88863 0.00082 0.00000 0.00347 0.00263 1.89126 A11 1.87911 -0.00065 0.00000 0.01393 0.01328 1.89239 A12 1.95318 0.00065 0.00000 -0.00992 -0.01058 1.94260 A13 1.85721 0.00601 0.00000 0.05687 0.05653 1.91374 A14 1.98505 -0.00609 0.00000 -0.05642 -0.05665 1.92840 A15 1.89551 -0.00024 0.00000 -0.00103 -0.00045 1.89506 A16 1.89964 -0.00003 0.00000 -0.00094 -0.00094 1.89871 A17 1.91224 -0.00015 0.00000 -0.00000 -0.00000 1.91224 A18 1.90717 -0.00014 0.00000 0.00018 0.00018 1.90735 A19 1.98918 0.00031 0.00000 -0.00008 -0.00008 1.98911 A20 1.88083 0.00007 0.00000 0.00017 0.00017 1.88101 A21 1.89205 -0.00006 0.00000 -0.00023 -0.00023 1.89183 A22 1.87923 -0.00004 0.00000 -0.00004 -0.00004 1.87920 D1 3.09714 0.00082 0.00000 0.01884 0.01876 3.11590 D2 1.09369 -0.00036 0.00000 -0.01985 -0.02044 1.07325 D3 -0.94975 -0.00058 0.00000 -0.02460 -0.02394 -0.97369 D4 -1.05839 0.00071 0.00000 0.02029 0.02022 -1.03817 D5 -3.06185 -0.00047 0.00000 -0.01839 -0.01898 -3.08082 D6 1.17790 -0.00068 0.00000 -0.02314 -0.02248 1.15542 D7 3.08578 0.00035 0.00000 -0.00113 -0.00113 3.08465 D8 -1.14042 0.00027 0.00000 -0.00081 -0.00081 -1.14123 D9 0.96257 0.00032 0.00000 -0.00078 -0.00078 0.96179 D10 0.95200 -0.00020 0.00000 -0.00173 -0.00173 0.95027 D11 3.00899 -0.00028 0.00000 -0.00142 -0.00142 3.00757 D12 -1.17121 -0.00023 0.00000 -0.00138 -0.00138 -1.17259 D13 -2.19912 -0.00903 0.00000 0.00000 -0.00000 -2.19912 D14 -0.19829 -0.00194 0.00000 0.07513 0.07521 -0.12308 D15 1.88342 -0.00227 0.00000 0.07691 0.07681 1.96023 D16 -0.22411 -0.00288 0.00000 0.07113 0.07115 -0.15296 D17 1.77672 0.00421 0.00000 0.14625 0.14636 1.92308 D18 -2.42476 0.00389 0.00000 0.14804 0.14796 -2.27680 D19 1.79939 -0.00331 0.00000 0.07128 0.07137 1.87076 D20 -2.48297 0.00378 0.00000 0.14641 0.14658 -2.33639 D21 -0.40126 0.00345 0.00000 0.14819 0.14818 -0.25308 D22 -3.10111 0.00186 0.00000 0.01172 0.01166 -3.08944 D23 1.16689 -0.00082 0.00000 -0.03479 -0.03565 1.13124 D24 -0.91923 -0.00099 0.00000 -0.03859 -0.03768 -0.95691 Item Value Threshold Converged? Maximum Force 0.003910 0.000450 NO RMS Force 0.001394 0.000300 NO Maximum Displacement 0.114913 0.001800 NO RMS Displacement 0.036713 0.001200 NO Predicted change in Energy=-1.689678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.310761 -0.647778 0.247114 2 6 0 0.324993 0.472723 0.938180 3 6 0 1.697913 0.092156 1.499396 4 8 0 1.717014 0.406030 2.895366 5 1 0 2.593333 0.212927 3.244693 6 6 0 -1.635768 -0.318636 -0.266912 7 1 0 -2.034992 -1.170304 -0.820220 8 1 0 -2.308790 -0.119997 0.570887 9 1 0 -1.653467 0.564134 -0.926894 10 1 0 0.278157 -0.955063 -0.521068 11 1 0 1.841738 -0.986011 1.361939 12 1 0 2.502535 0.621283 0.976179 13 1 0 -0.308243 0.730080 1.791281 14 1 0 0.396137 1.376910 0.311404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461943 0.000000 3 C 2.480017 1.531243 0.000000 4 O 3.497945 2.402654 1.430949 0.000000 5 H 4.261461 3.245437 1.965305 0.962940 0.000000 6 C 1.458836 2.433738 3.795000 4.665436 5.522610 7 H 2.094089 3.370614 4.572637 5.510713 6.313339 8 H 2.091770 2.724524 4.118350 4.678355 5.593826 9 H 2.156360 2.720507 4.164300 5.098510 5.963287 10 H 1.015555 2.042099 2.682284 3.949038 4.572220 11 H 2.447547 2.146624 1.096369 2.074785 2.355230 12 H 3.171228 2.182934 1.095969 2.084863 2.306762 13 H 2.069529 1.093162 2.125278 2.329308 3.286183 14 H 2.145507 1.102481 2.180948 3.060095 3.845349 6 7 8 9 10 6 C 0.000000 7 H 1.091269 0.000000 8 H 1.092850 1.764451 0.000000 9 H 1.102349 1.779106 1.772239 0.000000 10 H 2.032915 2.342323 2.929503 2.490747 0.000000 11 H 3.897640 4.452507 4.313076 4.456250 2.447746 12 H 4.422022 5.198653 4.884936 4.571357 3.110381 13 H 2.664261 3.662385 2.492826 3.037374 2.920707 14 H 2.708868 3.698549 3.102369 2.528807 2.478916 11 12 13 14 11 H 0.000000 12 H 1.780129 0.000000 13 H 2.784191 2.928600 0.000000 14 H 2.962563 2.334482 1.761981 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.4220576 2.1229273 2.0571504 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.7118760056 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.61D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.006748 -0.007650 0.010790 Rot= 0.999999 -0.001147 -0.000067 0.000821 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.774156675 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000893381 0.000650700 -0.001922430 2 6 -0.001157032 -0.000472884 0.003271706 3 6 -0.001129001 -0.003220239 -0.000078898 4 8 0.000727370 0.002200112 -0.000584546 5 1 -0.000055838 -0.000092307 0.000042276 6 6 0.000099003 -0.000054159 -0.000000160 7 1 -0.000000736 -0.000003534 0.000009776 8 1 -0.000000741 -0.000007489 0.000005755 9 1 -0.000006978 0.000010343 0.000005537 10 1 -0.000056046 0.000034215 -0.000015426 11 1 0.000369485 0.000189237 -0.000624814 12 1 -0.000078575 0.000507912 0.000391290 13 1 0.000214555 0.000664142 -0.000038349 14 1 0.000181152 -0.000406048 -0.000461717 ------------------------------------------------------------------- Cartesian Forces: Max 0.003271706 RMS 0.000931669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002122811 RMS 0.000485372 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 27 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.69D-03 DEPred=-1.69D-03 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 1.9224D+00 1.0686D+00 Trust test= 9.99D-01 RLast= 3.56D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00326 0.00351 0.01699 0.02334 Eigenvalues --- 0.04892 0.05199 0.05920 0.07105 0.07678 Eigenvalues --- 0.08643 0.10790 0.11305 0.11901 0.14381 Eigenvalues --- 0.14946 0.16396 0.16695 0.17361 0.19147 Eigenvalues --- 0.23514 0.26033 0.30614 0.32172 0.33072 Eigenvalues --- 0.33454 0.34205 0.34669 0.34948 0.35129 Eigenvalues --- 0.36084 0.37757 0.42383 0.45635 0.55490 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.11664596D-05 EMin= 1.99370607D-03 Quartic linear search produced a step of 0.15051. Iteration 1 RMS(Cart)= 0.00986662 RMS(Int)= 0.00013196 Iteration 2 RMS(Cart)= 0.00011545 RMS(Int)= 0.00006521 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006521 Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76267 0.00002 0.00001 -0.00021 -0.00020 2.76247 R2 2.75680 -0.00010 -0.00001 -0.00054 -0.00055 2.75625 R3 1.91912 -0.00003 -0.00003 -0.00021 -0.00024 1.91888 R4 2.89363 -0.00036 0.00060 -0.00147 -0.00087 2.89276 R5 2.06578 0.00000 -0.00002 -0.00047 -0.00049 2.06528 R6 2.08339 -0.00006 0.00003 0.00037 0.00040 2.08378 R7 2.70410 -0.00006 -0.00007 -0.00035 -0.00042 2.70368 R8 2.07184 -0.00006 0.00008 -0.00043 -0.00036 2.07148 R9 2.07108 0.00000 -0.00014 0.00050 0.00036 2.07144 R10 1.81969 -0.00002 0.00001 0.00003 0.00004 1.81974 R11 2.06220 -0.00000 -0.00003 0.00000 -0.00003 2.06217 R12 2.06519 0.00000 -0.00002 0.00006 0.00004 2.06523 R13 2.08314 0.00001 -0.00001 0.00020 0.00020 2.08334 A1 1.96992 0.00007 0.00001 0.00049 0.00050 1.97042 A2 1.91483 -0.00001 -0.00004 -0.00118 -0.00122 1.91361 A3 1.90545 -0.00004 0.00019 0.00002 0.00021 1.90566 A4 1.95268 0.00005 0.00038 -0.00074 -0.00051 1.95216 A5 1.87280 0.00102 0.00845 0.00041 0.00885 1.88165 A6 1.96917 -0.00090 -0.00830 0.00049 -0.00783 1.96134 A7 1.86697 0.00006 0.00066 0.00467 0.00520 1.87218 A8 1.93300 -0.00012 0.00017 -0.00467 -0.00465 1.92836 A9 1.86290 -0.00002 -0.00036 0.00037 0.00014 1.86305 A10 1.89126 -0.00025 0.00040 -0.00109 -0.00085 1.89041 A11 1.89239 0.00034 0.00200 0.00357 0.00546 1.89785 A12 1.94260 -0.00021 -0.00159 -0.00337 -0.00508 1.93751 A13 1.91374 0.00111 0.00851 -0.00015 0.00829 1.92203 A14 1.92840 -0.00088 -0.00853 0.00110 -0.00749 1.92091 A15 1.89506 -0.00006 -0.00007 0.00001 0.00005 1.89512 A16 1.89871 0.00005 -0.00014 0.00021 0.00007 1.89877 A17 1.91224 -0.00000 -0.00000 0.00016 0.00016 1.91240 A18 1.90735 -0.00001 0.00003 0.00024 0.00026 1.90761 A19 1.98911 0.00001 -0.00001 -0.00018 -0.00019 1.98892 A20 1.88101 -0.00000 0.00003 -0.00018 -0.00015 1.88086 A21 1.89183 0.00001 -0.00003 0.00018 0.00014 1.89197 A22 1.87920 -0.00000 -0.00001 -0.00023 -0.00024 1.87896 D1 3.11590 0.00050 0.00282 0.00256 0.00538 3.12128 D2 1.07325 -0.00022 -0.00308 -0.00294 -0.00611 1.06714 D3 -0.97369 -0.00033 -0.00360 -0.00393 -0.00742 -0.98110 D4 -1.03817 0.00049 0.00304 0.00207 0.00510 -1.03307 D5 -3.08082 -0.00023 -0.00286 -0.00343 -0.00639 -3.08721 D6 1.15542 -0.00034 -0.00338 -0.00442 -0.00769 1.14773 D7 3.08465 0.00001 -0.00017 -0.00240 -0.00257 3.08209 D8 -1.14123 -0.00000 -0.00012 -0.00238 -0.00250 -1.14373 D9 0.96179 -0.00000 -0.00012 -0.00263 -0.00274 0.95905 D10 0.95027 0.00000 -0.00026 -0.00123 -0.00149 0.94878 D11 3.00757 -0.00001 -0.00021 -0.00121 -0.00142 3.00615 D12 -1.17259 -0.00001 -0.00021 -0.00146 -0.00167 -1.17426 D13 -2.19912 -0.00212 -0.00000 0.00000 0.00000 -2.19912 D14 -0.12308 -0.00074 0.01132 0.00122 0.01256 -0.11052 D15 1.96023 -0.00073 0.01156 0.00148 0.01302 1.97325 D16 -0.15296 -0.00083 0.01071 0.00293 0.01365 -0.13931 D17 1.92308 0.00055 0.02203 0.00415 0.02621 1.94929 D18 -2.27680 0.00057 0.02227 0.00441 0.02667 -2.25013 D19 1.87076 -0.00087 0.01074 0.00359 0.01434 1.88509 D20 -2.33639 0.00051 0.02206 0.00481 0.02690 -2.30949 D21 -0.25308 0.00053 0.02230 0.00507 0.02735 -0.22573 D22 -3.08944 0.00056 0.00176 -0.03385 -0.03210 -3.12154 D23 1.13124 -0.00034 -0.00537 -0.03743 -0.04294 1.08830 D24 -0.95691 -0.00042 -0.00567 -0.03804 -0.04355 -1.00047 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.043613 0.001800 NO RMS Displacement 0.009869 0.001200 NO Predicted change in Energy=-3.930682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.312650 -0.648533 0.252039 2 6 0 0.323518 0.473161 0.940561 3 6 0 1.697600 0.093868 1.498533 4 8 0 1.718778 0.409096 2.893941 5 1 0 2.586894 0.189848 3.248345 6 6 0 -1.636007 -0.319778 -0.265652 7 1 0 -2.034127 -1.171894 -0.819039 8 1 0 -2.311342 -0.119928 0.570022 9 1 0 -1.651659 0.562454 -0.926581 10 1 0 0.277836 -0.958147 -0.513829 11 1 0 1.852428 -0.981439 1.352400 12 1 0 2.496149 0.635605 0.978527 13 1 0 -0.307762 0.745338 1.790170 14 1 0 0.400143 1.368803 0.301905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461838 0.000000 3 C 2.479115 1.530783 0.000000 4 O 3.496416 2.401364 1.430727 0.000000 5 H 4.253010 3.244843 1.965171 0.962963 0.000000 6 C 1.458546 2.433812 3.794257 4.665711 5.517317 7 H 2.093943 3.370592 4.571551 5.510902 6.304902 8 H 2.091723 2.726086 4.120614 4.682129 5.591252 9 H 2.156056 2.719470 4.161525 5.097033 5.961055 10 H 1.015426 2.041073 2.678072 3.944435 4.561097 11 H 2.451364 2.150125 1.096181 2.080336 2.346478 12 H 3.172719 2.179026 1.096159 2.079525 2.314953 13 H 2.075752 1.092901 2.128602 2.332002 3.288447 14 H 2.140142 1.102691 2.177332 3.062432 3.854001 6 7 8 9 10 6 C 0.000000 7 H 1.091255 0.000000 8 H 1.092872 1.764361 0.000000 9 H 1.102454 1.779272 1.772187 0.000000 10 H 2.032707 2.341797 2.929366 2.491092 0.000000 11 H 3.901931 4.456089 4.323344 4.456006 2.441864 12 H 4.419892 5.198240 4.883613 4.564986 3.112569 13 H 2.669290 3.669344 2.500356 3.036485 2.924585 14 H 2.705427 3.692876 3.104893 2.523741 2.468821 11 12 13 14 11 H 0.000000 12 H 1.780166 0.000000 13 H 2.799969 2.921083 0.000000 14 H 2.955725 2.321343 1.762037 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.4311572 2.1233861 2.0580943 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.7356164332 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.57D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.001420 -0.000883 0.001876 Rot= 1.000000 0.000478 -0.000255 0.000011 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.774196204 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000357972 0.000266392 -0.000983802 2 6 -0.000499119 -0.000147749 0.001197766 3 6 -0.000384811 -0.001143797 -0.000066177 4 8 0.000447971 0.000993929 -0.000176189 5 1 -0.000030827 0.000021870 0.000035200 6 6 -0.000004507 0.000007686 -0.000000566 7 1 -0.000006953 0.000000377 -0.000006267 8 1 0.000012608 -0.000013886 -0.000003284 9 1 0.000001884 -0.000009476 -0.000007122 10 1 -0.000014766 0.000027450 0.000002811 11 1 0.000011035 0.000072917 -0.000011582 12 1 0.000042067 -0.000023889 -0.000011768 13 1 0.000021592 -0.000012658 -0.000002606 14 1 0.000045855 -0.000039166 0.000033585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197766 RMS 0.000364191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001021037 RMS 0.000224154 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 27 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.95D-05 DEPred=-3.93D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.49D-02 DXNew= 1.9224D+00 2.8474D-01 Trust test= 1.01D+00 RLast= 9.49D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00201 0.00326 0.00351 0.01679 0.02338 Eigenvalues --- 0.04886 0.05212 0.05898 0.07105 0.07676 Eigenvalues --- 0.08636 0.10789 0.11305 0.11896 0.14381 Eigenvalues --- 0.14942 0.16399 0.16691 0.17362 0.19150 Eigenvalues --- 0.23509 0.26040 0.30607 0.32158 0.33093 Eigenvalues --- 0.33450 0.34209 0.34669 0.34958 0.35131 Eigenvalues --- 0.36078 0.37778 0.42442 0.45634 0.55489 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.06595233D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98491 0.01509 Iteration 1 RMS(Cart)= 0.00110346 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76247 0.00010 0.00000 0.00016 0.00016 2.76263 R2 2.75625 0.00000 0.00001 -0.00002 -0.00001 2.75624 R3 1.91888 -0.00002 0.00000 -0.00004 -0.00004 1.91884 R4 2.89276 0.00001 0.00001 -0.00002 -0.00001 2.89275 R5 2.06528 -0.00002 0.00001 -0.00007 -0.00007 2.06522 R6 2.08378 -0.00005 -0.00001 -0.00011 -0.00012 2.08367 R7 2.70368 0.00009 0.00001 0.00017 0.00018 2.70386 R8 2.07148 -0.00007 0.00001 -0.00017 -0.00016 2.07132 R9 2.07144 0.00002 -0.00001 0.00007 0.00006 2.07150 R10 1.81974 -0.00002 -0.00000 -0.00003 -0.00003 1.81970 R11 2.06217 0.00001 0.00000 0.00001 0.00001 2.06219 R12 2.06523 -0.00001 -0.00000 -0.00004 -0.00004 2.06518 R13 2.08334 -0.00000 -0.00000 -0.00000 -0.00000 2.08333 A1 1.97042 0.00004 -0.00001 -0.00004 -0.00005 1.97037 A2 1.91361 -0.00002 0.00002 -0.00018 -0.00016 1.91345 A3 1.90566 -0.00002 -0.00000 -0.00019 -0.00019 1.90546 A4 1.95216 0.00017 0.00001 0.00080 0.00081 1.95297 A5 1.88165 0.00036 -0.00013 -0.00001 -0.00015 1.88150 A6 1.96134 -0.00041 0.00012 -0.00012 -0.00000 1.96133 A7 1.87218 -0.00001 -0.00008 -0.00026 -0.00034 1.87184 A8 1.92836 -0.00011 0.00007 -0.00054 -0.00047 1.92788 A9 1.86305 0.00003 -0.00000 0.00012 0.00011 1.86316 A10 1.89041 0.00001 0.00001 -0.00008 -0.00007 1.89034 A11 1.89785 0.00009 -0.00008 0.00015 0.00007 1.89792 A12 1.93751 -0.00006 0.00008 0.00021 0.00029 1.93780 A13 1.92203 0.00042 -0.00013 0.00021 0.00009 1.92212 A14 1.92091 -0.00041 0.00011 -0.00017 -0.00006 1.92085 A15 1.89512 -0.00003 -0.00000 -0.00031 -0.00032 1.89480 A16 1.89877 0.00009 -0.00000 0.00037 0.00037 1.89914 A17 1.91240 0.00001 -0.00000 -0.00003 -0.00003 1.91237 A18 1.90761 -0.00001 -0.00000 -0.00006 -0.00006 1.90755 A19 1.98892 0.00000 0.00000 0.00006 0.00006 1.98898 A20 1.88086 -0.00000 0.00000 -0.00001 -0.00001 1.88085 A21 1.89197 -0.00001 -0.00000 -0.00007 -0.00007 1.89190 A22 1.87896 0.00001 0.00000 0.00011 0.00012 1.87907 D1 3.12128 0.00021 -0.00008 -0.00137 -0.00145 3.11983 D2 1.06714 -0.00009 0.00009 -0.00150 -0.00141 1.06573 D3 -0.98110 -0.00012 0.00011 -0.00157 -0.00145 -0.98256 D4 -1.03307 0.00021 -0.00008 -0.00177 -0.00185 -1.03492 D5 -3.08721 -0.00010 0.00010 -0.00190 -0.00180 -3.08901 D6 1.14773 -0.00013 0.00012 -0.00197 -0.00185 1.14588 D7 3.08209 -0.00000 0.00004 -0.00001 0.00003 3.08211 D8 -1.14373 -0.00001 0.00004 -0.00008 -0.00004 -1.14377 D9 0.95905 -0.00000 0.00004 0.00006 0.00010 0.95915 D10 0.94878 0.00000 0.00002 0.00038 0.00040 0.94918 D11 3.00615 0.00000 0.00002 0.00031 0.00033 3.00648 D12 -1.17426 0.00001 0.00003 0.00045 0.00048 -1.17378 D13 -2.19912 -0.00102 -0.00000 0.00000 0.00000 -2.19912 D14 -0.11052 -0.00047 -0.00019 0.00030 0.00011 -0.11041 D15 1.97325 -0.00048 -0.00020 0.00014 -0.00006 1.97319 D16 -0.13931 -0.00049 -0.00021 0.00027 0.00007 -0.13925 D17 1.94929 0.00006 -0.00040 0.00057 0.00017 1.94946 D18 -2.25013 0.00005 -0.00040 0.00041 0.00001 -2.25013 D19 1.88509 -0.00052 -0.00022 -0.00002 -0.00024 1.88486 D20 -2.30949 0.00003 -0.00041 0.00028 -0.00013 -2.30962 D21 -0.22573 0.00002 -0.00041 0.00011 -0.00030 -0.22602 D22 -3.12154 0.00023 0.00048 0.00073 0.00121 -3.12033 D23 1.08830 -0.00013 0.00065 0.00047 0.00112 1.08941 D24 -1.00047 -0.00010 0.00066 0.00083 0.00149 -0.99898 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003510 0.001800 NO RMS Displacement 0.001103 0.001200 YES Predicted change in Energy=-1.997910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.312574 -0.648751 0.251046 2 6 0 0.324022 0.472591 0.939927 3 6 0 1.697837 0.093627 1.498767 4 8 0 1.718093 0.409257 2.894194 5 1 0 2.586256 0.191373 3.249278 6 6 0 -1.636363 -0.319732 -0.265349 7 1 0 -2.034827 -1.171505 -0.819029 8 1 0 -2.310999 -0.120627 0.571036 9 1 0 -1.652671 0.562921 -0.925697 10 1 0 0.277280 -0.957368 -0.515687 11 1 0 1.853000 -0.981584 1.352934 12 1 0 2.496848 0.635172 0.979201 13 1 0 -0.307454 0.744882 1.789310 14 1 0 0.401352 1.368198 0.301414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461923 0.000000 3 C 2.479856 1.530779 0.000000 4 O 3.497030 2.401376 1.430821 0.000000 5 H 4.254224 3.244979 1.965485 0.962946 0.000000 6 C 1.458539 2.433839 3.794715 4.665460 5.517639 7 H 2.093917 3.370630 4.572256 5.511011 6.305789 8 H 2.091653 2.726045 4.120358 4.680963 5.590476 9 H 2.156092 2.719564 4.162231 5.096786 5.961289 10 H 1.015406 2.041024 2.679664 3.945997 4.563544 11 H 2.452477 2.150110 1.096094 2.080413 2.347256 12 H 3.173565 2.179254 1.096192 2.079590 2.314778 13 H 2.075692 1.092865 2.128318 2.331577 3.288074 14 H 2.140166 1.102629 2.176938 3.062006 3.853391 6 7 8 9 10 6 C 0.000000 7 H 1.091262 0.000000 8 H 1.092848 1.764341 0.000000 9 H 1.102452 1.779229 1.772242 0.000000 10 H 2.032554 2.341732 2.929212 2.490803 0.000000 11 H 3.902889 4.457432 4.323366 4.457285 2.444428 12 H 4.420880 5.199403 4.883976 4.566439 3.114058 13 H 2.668526 3.668759 2.499498 3.035454 2.924479 14 H 2.706032 3.693299 3.105824 2.524536 2.468056 11 12 13 14 11 H 0.000000 12 H 1.779920 0.000000 13 H 2.799762 2.921030 0.000000 14 H 2.955410 2.321169 1.762033 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.4232347 2.1232494 2.0577722 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.7273414627 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.57D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000067 -0.000233 -0.000271 Rot= 1.000000 0.000018 0.000045 0.000014 Ang= 0.01 deg. 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) = -249.774196412 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000462320 0.000284131 -0.000947151 2 6 -0.000514136 -0.000099631 0.001207924 3 6 -0.000334512 -0.001183137 -0.000046796 4 8 0.000392401 0.001002279 -0.000215208 5 1 -0.000010021 0.000002708 0.000005308 6 6 -0.000010361 0.000005242 -0.000004094 7 1 -0.000003389 0.000000063 -0.000002905 8 1 -0.000000606 -0.000003583 -0.000000487 9 1 0.000001929 -0.000004231 0.000001133 10 1 0.000004378 -0.000000094 -0.000004081 11 1 0.000006770 0.000007725 -0.000000053 12 1 -0.000000860 -0.000007606 -0.000008676 13 1 0.000000359 0.000003920 0.000001455 14 1 0.000005727 -0.000007786 0.000013631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207924 RMS 0.000366599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020760 RMS 0.000220813 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 27 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.08D-07 DEPred=-2.00D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.85D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00205 0.00331 0.00351 0.01682 0.02311 Eigenvalues --- 0.04862 0.05172 0.05905 0.07092 0.07673 Eigenvalues --- 0.08599 0.10661 0.11300 0.11962 0.14467 Eigenvalues --- 0.14921 0.16235 0.16735 0.17349 0.20265 Eigenvalues --- 0.23553 0.26306 0.30235 0.31739 0.32748 Eigenvalues --- 0.33371 0.34190 0.34640 0.34827 0.35118 Eigenvalues --- 0.36084 0.37752 0.39790 0.45706 0.55424 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.40978064D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95114 0.05619 -0.00733 Iteration 1 RMS(Cart)= 0.00014999 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76263 0.00004 -0.00001 0.00012 0.00011 2.76275 R2 2.75624 0.00001 -0.00000 0.00005 0.00004 2.75628 R3 1.91884 0.00001 0.00000 0.00001 0.00001 1.91885 R4 2.89275 -0.00000 -0.00001 -0.00002 -0.00002 2.89273 R5 2.06522 0.00000 -0.00000 -0.00000 -0.00000 2.06522 R6 2.08367 -0.00001 0.00001 -0.00006 -0.00005 2.08362 R7 2.70386 0.00002 -0.00001 0.00006 0.00005 2.70391 R8 2.07132 -0.00001 0.00001 -0.00003 -0.00002 2.07129 R9 2.07150 -0.00000 -0.00000 0.00001 0.00001 2.07151 R10 1.81970 -0.00001 0.00000 -0.00002 -0.00001 1.81969 R11 2.06219 0.00000 -0.00000 0.00001 0.00001 2.06219 R12 2.06518 -0.00000 0.00000 -0.00001 -0.00000 2.06518 R13 2.08333 -0.00000 0.00000 -0.00002 -0.00002 2.08332 A1 1.97037 0.00001 0.00001 -0.00002 -0.00001 1.97036 A2 1.91345 -0.00000 -0.00000 -0.00007 -0.00007 1.91338 A3 1.90546 -0.00000 0.00001 -0.00005 -0.00004 1.90543 A4 1.95297 -0.00001 -0.00004 0.00001 -0.00003 1.95294 A5 1.88150 0.00041 0.00007 -0.00006 0.00001 1.88151 A6 1.96133 -0.00037 -0.00006 0.00010 0.00004 1.96138 A7 1.87184 0.00004 0.00005 -0.00002 0.00003 1.87187 A8 1.92788 -0.00003 -0.00001 -0.00004 -0.00005 1.92783 A9 1.86316 -0.00001 -0.00000 0.00001 0.00000 1.86316 A10 1.89034 0.00000 -0.00000 0.00009 0.00008 1.89042 A11 1.89792 0.00009 0.00004 -0.00001 0.00003 1.89795 A12 1.93780 -0.00009 -0.00005 0.00001 -0.00004 1.93776 A13 1.92212 0.00041 0.00006 -0.00008 -0.00003 1.92210 A14 1.92085 -0.00040 -0.00005 0.00011 0.00006 1.92091 A15 1.89480 -0.00000 0.00002 -0.00011 -0.00010 1.89470 A16 1.89914 0.00002 -0.00002 0.00009 0.00007 1.89922 A17 1.91237 0.00001 0.00000 0.00001 0.00001 1.91238 A18 1.90755 0.00000 0.00001 0.00000 0.00001 1.90755 A19 1.98898 -0.00000 -0.00000 -0.00002 -0.00003 1.98895 A20 1.88085 -0.00000 -0.00000 -0.00001 -0.00001 1.88083 A21 1.89190 -0.00000 0.00000 -0.00002 -0.00002 1.89188 A22 1.87907 0.00000 -0.00001 0.00004 0.00004 1.87911 D1 3.11983 0.00021 0.00011 -0.00004 0.00007 3.11990 D2 1.06573 -0.00009 0.00002 0.00002 0.00004 1.06577 D3 -0.98256 -0.00012 0.00002 -0.00001 0.00001 -0.98255 D4 -1.03492 0.00021 0.00013 -0.00016 -0.00004 -1.03495 D5 -3.08901 -0.00009 0.00004 -0.00011 -0.00007 -3.08908 D6 1.14588 -0.00012 0.00003 -0.00014 -0.00010 1.14578 D7 3.08211 -0.00000 -0.00002 -0.00024 -0.00026 3.08185 D8 -1.14377 -0.00000 -0.00002 -0.00025 -0.00027 -1.14404 D9 0.95915 -0.00000 -0.00003 -0.00021 -0.00024 0.95891 D10 0.94918 -0.00000 -0.00003 -0.00011 -0.00014 0.94905 D11 3.00648 -0.00000 -0.00003 -0.00011 -0.00014 3.00634 D12 -1.17378 0.00000 -0.00004 -0.00007 -0.00011 -1.17389 D13 -2.19912 -0.00102 -0.00000 0.00000 0.00000 -2.19912 D14 -0.11041 -0.00047 0.00009 -0.00006 0.00003 -0.11038 D15 1.97319 -0.00048 0.00010 -0.00020 -0.00010 1.97309 D16 -0.13925 -0.00051 0.00010 -0.00008 0.00002 -0.13923 D17 1.94946 0.00004 0.00018 -0.00014 0.00005 1.94951 D18 -2.25013 0.00004 0.00020 -0.00028 -0.00008 -2.25021 D19 1.88486 -0.00051 0.00012 -0.00011 0.00001 1.88487 D20 -2.30962 0.00004 0.00020 -0.00016 0.00004 -2.30958 D21 -0.22602 0.00004 0.00022 -0.00030 -0.00009 -0.22611 D22 -3.12033 0.00023 -0.00029 -0.00030 -0.00059 -3.12092 D23 1.08941 -0.00012 -0.00037 -0.00029 -0.00066 1.08875 D24 -0.99898 -0.00012 -0.00039 -0.00017 -0.00056 -0.99953 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000638 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-7.635161D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4619 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4585 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0154 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5308 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1026 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4308 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0961 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9629 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0928 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1025 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8939 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6326 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.1751 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.8969 -DE/DX = 0.0 ! ! A5 A(1,2,13) 107.8022 -DE/DX = 0.0004 ! ! A6 A(1,2,14) 112.3762 -DE/DX = -0.0004 ! ! A7 A(3,2,13) 107.2484 -DE/DX = 0.0 ! ! A8 A(3,2,14) 110.4595 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.7512 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.3085 -DE/DX = 0.0 ! ! A11 A(2,3,11) 108.7427 -DE/DX = 0.0001 ! ! A12 A(2,3,12) 111.0279 -DE/DX = -0.0001 ! ! A13 A(4,3,11) 110.1295 -DE/DX = 0.0004 ! ! A14 A(4,3,12) 110.0568 -DE/DX = -0.0004 ! ! A15 A(11,3,12) 108.5643 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.8128 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5706 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.2944 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.9602 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.7645 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3977 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.6631 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.753 -DE/DX = 0.0002 ! ! D2 D(6,1,2,13) 61.0619 -DE/DX = -0.0001 ! ! D3 D(6,1,2,14) -56.2964 -DE/DX = -0.0001 ! ! D4 D(10,1,2,3) -59.2963 -DE/DX = 0.0002 ! ! D5 D(10,1,2,13) -176.9874 -DE/DX = -0.0001 ! ! D6 D(10,1,2,14) 65.6543 -DE/DX = -0.0001 ! ! D7 D(2,1,6,7) 176.5921 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.5333 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.9552 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 54.3842 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 172.2589 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -67.2526 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -126.0001 -DE/DX = -0.001 ! ! D14 D(1,2,3,11) -6.3261 -DE/DX = -0.0005 ! ! D15 D(1,2,3,12) 113.0553 -DE/DX = -0.0005 ! ! D16 D(13,2,3,4) -7.9782 -DE/DX = -0.0005 ! ! D17 D(13,2,3,11) 111.6958 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) -128.9227 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) 107.9943 -DE/DX = -0.0005 ! ! D20 D(14,2,3,11) -132.3316 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) -12.9502 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -178.7815 -DE/DX = 0.0002 ! ! D23 D(11,3,4,5) 62.4188 -DE/DX = -0.0001 ! ! D24 D(12,3,4,5) -57.2371 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02138213 RMS(Int)= 0.01632953 Iteration 2 RMS(Cart)= 0.00038340 RMS(Int)= 0.01632755 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.01632755 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01632755 Iteration 1 RMS(Cart)= 0.01359917 RMS(Int)= 0.01040997 Iteration 2 RMS(Cart)= 0.00865944 RMS(Int)= 0.01155053 Iteration 3 RMS(Cart)= 0.00551707 RMS(Int)= 0.01324869 Iteration 4 RMS(Cart)= 0.00351654 RMS(Int)= 0.01459505 Iteration 5 RMS(Cart)= 0.00224211 RMS(Int)= 0.01553222 Iteration 6 RMS(Cart)= 0.00142985 RMS(Int)= 0.01615608 Iteration 7 RMS(Cart)= 0.00091198 RMS(Int)= 0.01656338 Iteration 8 RMS(Cart)= 0.00058173 RMS(Int)= 0.01682672 Iteration 9 RMS(Cart)= 0.00037109 RMS(Int)= 0.01699607 Iteration 10 RMS(Cart)= 0.00023673 RMS(Int)= 0.01710464 Iteration 11 RMS(Cart)= 0.00015102 RMS(Int)= 0.01717412 Iteration 12 RMS(Cart)= 0.00009635 RMS(Int)= 0.01721853 Iteration 13 RMS(Cart)= 0.00006147 RMS(Int)= 0.01724690 Iteration 14 RMS(Cart)= 0.00003921 RMS(Int)= 0.01726501 Iteration 15 RMS(Cart)= 0.00002502 RMS(Int)= 0.01727657 Iteration 16 RMS(Cart)= 0.00001596 RMS(Int)= 0.01728395 Iteration 17 RMS(Cart)= 0.00001018 RMS(Int)= 0.01728866 Iteration 18 RMS(Cart)= 0.00000650 RMS(Int)= 0.01729166 Iteration 19 RMS(Cart)= 0.00000414 RMS(Int)= 0.01729358 Iteration 20 RMS(Cart)= 0.00000264 RMS(Int)= 0.01729480 Iteration 21 RMS(Cart)= 0.00000169 RMS(Int)= 0.01729558 Iteration 22 RMS(Cart)= 0.00000108 RMS(Int)= 0.01729608 Iteration 23 RMS(Cart)= 0.00000069 RMS(Int)= 0.01729640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.301876 -0.639540 0.264373 2 6 0 0.349088 0.508816 0.893124 3 6 0 1.713925 0.139899 1.480023 4 8 0 1.663552 0.335316 2.897201 5 1 0 2.515195 0.091636 3.274959 6 6 0 -1.635174 -0.330223 -0.239712 7 1 0 -2.045050 -1.203807 -0.749557 8 1 0 -2.293326 -0.095248 0.600572 9 1 0 -1.663464 0.524142 -0.936019 10 1 0 0.272693 -0.981019 -0.500118 11 1 0 1.870506 -0.933136 1.320367 12 1 0 2.528023 0.688079 0.991659 13 1 0 -0.301325 0.758830 1.735081 14 1 0 0.427032 1.414709 0.269392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462123 0.000000 3 C 2.479675 1.530794 0.000000 4 O 3.427103 2.402966 1.431474 0.000000 5 H 4.187379 3.246413 1.966255 0.963004 0.000000 6 C 1.458582 2.434049 3.794070 4.600517 5.454946 7 H 2.094065 3.370960 4.572359 5.424156 6.218580 8 H 2.091688 2.726321 4.109354 4.595299 5.505375 9 H 2.156158 2.719625 4.170331 5.079199 5.948159 10 H 1.015472 2.041216 2.693430 3.899872 4.520023 11 H 2.433221 2.139269 1.096090 2.034258 2.299177 12 H 3.209337 2.188516 1.096247 2.121990 2.359951 13 H 2.029390 1.092903 2.123527 2.321773 3.278592 14 H 2.179742 1.102615 2.178730 3.098299 3.891579 6 7 8 9 10 6 C 0.000000 7 H 1.091371 0.000000 8 H 1.092911 1.764480 0.000000 9 H 1.102535 1.779378 1.772423 0.000000 10 H 2.032560 2.341749 2.929259 2.490828 0.000000 11 H 3.884217 4.437277 4.307860 4.438905 2.422698 12 H 4.459307 5.246338 4.900199 4.616425 3.177703 13 H 2.620113 3.614685 2.446349 3.007536 2.890101 14 H 2.748939 3.742469 3.128897 2.572216 2.521007 11 12 13 14 11 H 0.000000 12 H 1.780089 0.000000 13 H 2.784167 2.926243 0.000000 14 H 2.949669 2.337483 1.763215 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.4397379 2.1564418 2.1029144 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.0260561467 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.73D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.003690 0.018332 -0.004923 Rot= 0.999972 -0.006854 0.000256 -0.003053 Ang= -0.86 deg. 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) = -249.772226669 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004010887 0.002178112 -0.007174503 2 6 -0.004304214 -0.001625260 0.011044924 3 6 -0.004897746 -0.013956221 0.001133461 4 8 0.003092276 0.008556710 -0.000572493 5 1 0.000046503 -0.000040706 -0.000019613 6 6 -0.000274468 0.000305256 -0.000373492 7 1 0.000076964 0.000012816 0.000071691 8 1 0.000004149 0.000034720 0.000091727 9 1 -0.000139855 -0.000286090 0.000133680 10 1 -0.000316186 -0.000615871 -0.000677087 11 1 0.001687628 0.000487620 -0.005873104 12 1 -0.000009575 0.002897397 0.004667359 13 1 0.002507439 0.005136232 0.001412829 14 1 -0.001483804 -0.003084713 -0.003865377 ------------------------------------------------------------------- Cartesian Forces: Max 0.013956221 RMS 0.003931224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008058501 RMS 0.002208040 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 28 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.00331 0.00351 0.01682 0.02311 Eigenvalues --- 0.04884 0.05105 0.06008 0.07092 0.07674 Eigenvalues --- 0.08580 0.10700 0.11279 0.11962 0.14464 Eigenvalues --- 0.14953 0.16228 0.16748 0.17350 0.20188 Eigenvalues --- 0.23602 0.26284 0.30246 0.31718 0.32743 Eigenvalues --- 0.33367 0.34191 0.34641 0.34828 0.35115 Eigenvalues --- 0.36076 0.37733 0.39829 0.45704 0.55425 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.02769682D-03 EMin= 2.05032430D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03699314 RMS(Int)= 0.00145098 Iteration 2 RMS(Cart)= 0.00139119 RMS(Int)= 0.00036554 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00036554 Iteration 1 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00001093 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00001204 Iteration 5 RMS(Cart)= 0.00000183 RMS(Int)= 0.00001281 Iteration 6 RMS(Cart)= 0.00000117 RMS(Int)= 0.00001333 Iteration 7 RMS(Cart)= 0.00000075 RMS(Int)= 0.00001366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76301 0.00063 0.00000 0.00022 0.00022 2.76324 R2 2.75632 0.00035 0.00000 -0.00022 -0.00022 2.75610 R3 1.91896 0.00054 0.00000 -0.00028 -0.00028 1.91868 R4 2.89278 0.00017 0.00000 0.00176 0.00176 2.89455 R5 2.06529 0.00077 0.00000 0.00007 0.00007 2.06536 R6 2.08364 -0.00045 0.00000 -0.00011 -0.00011 2.08353 R7 2.70509 0.00047 0.00000 -0.00063 -0.00063 2.70446 R8 2.07131 0.00062 0.00000 0.00021 0.00021 2.07152 R9 2.07161 -0.00064 0.00000 -0.00047 -0.00047 2.07113 R10 1.81981 0.00004 0.00000 -0.00021 -0.00021 1.81961 R11 2.06239 -0.00007 0.00000 -0.00014 -0.00014 2.06225 R12 2.06530 0.00008 0.00000 -0.00019 -0.00019 2.06511 R13 2.08349 -0.00030 0.00000 -0.00006 -0.00006 2.08343 A1 1.97038 -0.00011 0.00000 0.00066 0.00066 1.97104 A2 1.91340 0.00068 0.00000 -0.00129 -0.00129 1.91211 A3 1.90535 -0.00037 0.00000 0.00122 0.00122 1.90657 A4 1.95254 0.00037 0.00000 0.00365 0.00287 1.95542 A5 1.81934 0.00554 0.00000 0.05696 0.05692 1.87626 A6 2.01916 -0.00554 0.00000 -0.05383 -0.05379 1.96537 A7 1.86541 -0.00199 0.00000 0.00546 0.00471 1.87012 A8 1.93035 0.00236 0.00000 -0.00166 -0.00245 1.92790 A9 1.86494 -0.00042 0.00000 -0.00265 -0.00191 1.86303 A10 1.89156 0.00057 0.00000 0.00261 0.00172 1.89328 A11 1.88331 -0.00064 0.00000 0.01591 0.01523 1.89854 A12 1.95067 0.00067 0.00000 -0.01130 -0.01198 1.93869 A13 1.85759 0.00565 0.00000 0.05776 0.05739 1.91497 A14 1.98112 -0.00556 0.00000 -0.05572 -0.05599 1.92513 A15 1.89500 -0.00025 0.00000 -0.00257 -0.00196 1.89304 A16 1.89937 -0.00008 0.00000 0.00052 0.00052 1.89988 A17 1.91241 -0.00015 0.00000 0.00014 0.00014 1.91255 A18 1.90748 -0.00011 0.00000 0.00024 0.00024 1.90771 A19 1.98893 0.00028 0.00000 -0.00009 -0.00009 1.98883 A20 1.88085 0.00006 0.00000 -0.00011 -0.00011 1.88073 A21 1.89189 -0.00005 0.00000 -0.00047 -0.00047 1.89142 A22 1.87917 -0.00004 0.00000 0.00029 0.00029 1.87946 D1 3.08801 0.00063 0.00000 0.01553 0.01549 3.10349 D2 1.07858 -0.00032 0.00000 -0.02463 -0.02523 1.05335 D3 -0.96347 -0.00057 0.00000 -0.03096 -0.03032 -0.99378 D4 -1.06691 0.00057 0.00000 0.01662 0.01657 -1.05035 D5 -3.07634 -0.00038 0.00000 -0.02355 -0.02415 -3.10049 D6 1.16480 -0.00064 0.00000 -0.02988 -0.02923 1.13556 D7 3.08185 0.00033 0.00000 -0.00218 -0.00218 3.07967 D8 -1.14405 0.00025 0.00000 -0.00209 -0.00209 -1.14615 D9 0.95891 0.00031 0.00000 -0.00161 -0.00161 0.95729 D10 0.94906 -0.00020 0.00000 -0.00184 -0.00185 0.94721 D11 3.00634 -0.00028 0.00000 -0.00176 -0.00176 3.00458 D12 -1.17389 -0.00022 0.00000 -0.00128 -0.00128 -1.17516 D13 -2.04204 -0.00806 0.00000 0.00000 -0.00000 -2.04204 D14 -0.03714 -0.00148 0.00000 0.07717 0.07727 0.04013 D15 2.04514 -0.00181 0.00000 0.07747 0.07735 2.12250 D16 -0.06100 -0.00241 0.00000 0.07275 0.07277 0.01177 D17 1.94390 0.00417 0.00000 0.14992 0.15005 2.09394 D18 -2.25701 0.00384 0.00000 0.15022 0.15013 -2.10688 D19 1.96287 -0.00281 0.00000 0.07183 0.07189 2.03476 D20 -2.31542 0.00377 0.00000 0.14900 0.14916 -2.16626 D21 -0.23314 0.00345 0.00000 0.14929 0.14924 -0.08389 D22 3.12612 0.00167 0.00000 0.00662 0.00657 3.13268 D23 1.10445 -0.00075 0.00000 -0.04271 -0.04358 1.06086 D24 -0.97899 -0.00096 0.00000 -0.04546 -0.04454 -1.02354 Item Value Threshold Converged? Maximum Force 0.003889 0.000450 NO RMS Force 0.001366 0.000300 NO Maximum Displacement 0.111928 0.001800 NO RMS Displacement 0.036900 0.001200 NO Predicted change in Energy=-1.715214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.314169 -0.647191 0.274757 2 6 0 0.341496 0.497287 0.905965 3 6 0 1.709522 0.127288 1.487167 4 8 0 1.666392 0.317278 2.904985 5 1 0 2.521747 0.078432 3.277120 6 6 0 -1.640777 -0.328854 -0.240898 7 1 0 -2.052541 -1.199750 -0.753651 8 1 0 -2.304534 -0.088524 0.593311 9 1 0 -1.656877 0.524815 -0.938398 10 1 0 0.264827 -0.995014 -0.483310 11 1 0 1.915967 -0.925304 1.261137 12 1 0 2.504095 0.739460 1.045458 13 1 0 -0.287421 0.817209 1.740608 14 1 0 0.432073 1.361322 0.227092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462242 0.000000 3 C 2.482958 1.531728 0.000000 4 O 3.430878 2.404960 1.431141 0.000000 5 H 4.193225 3.248278 1.966222 0.962894 0.000000 6 C 1.458468 2.434587 3.797207 4.609929 5.465249 7 H 2.094011 3.371301 4.575523 5.432997 6.229364 8 H 2.091683 2.728077 4.118034 4.612675 5.524826 9 H 2.155970 2.719545 4.168218 5.085153 5.952374 10 H 1.015324 2.040324 2.688770 3.894488 4.515175 11 H 2.454343 2.151482 1.096203 2.075701 2.332090 12 H 3.234098 2.180583 1.095996 2.082745 2.327571 13 H 2.072173 1.092939 2.127911 2.328753 3.286044 14 H 2.143192 1.102555 2.177730 3.128048 3.913466 6 7 8 9 10 6 C 0.000000 7 H 1.091294 0.000000 8 H 1.092812 1.764265 0.000000 9 H 1.102504 1.778989 1.772506 0.000000 10 H 2.033189 2.342049 2.929582 2.491973 0.000000 11 H 3.906698 4.459119 4.354173 4.439145 2.402960 12 H 4.469449 5.268800 4.900297 4.614699 3.218672 13 H 2.659211 3.661298 2.491062 3.022909 2.921462 14 H 2.715220 3.700574 3.118523 2.534132 2.466771 11 12 13 14 11 H 0.000000 12 H 1.778722 0.000000 13 H 2.849765 2.877818 0.000000 14 H 2.915450 2.312944 1.761948 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.5362794 2.1487987 2.0967128 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.9022274479 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.66D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.007063 -0.007441 0.009678 Rot= 0.999999 -0.001107 -0.000167 0.000783 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.773948627 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000727191 0.000448671 -0.000912553 2 6 -0.000567652 -0.000372761 0.002210687 3 6 -0.000809849 -0.002183964 -0.000060403 4 8 0.000174148 0.001287925 -0.000371445 5 1 0.000041565 -0.000152420 -0.000017830 6 6 0.000062866 -0.000058597 0.000038386 7 1 0.000024251 -0.000007132 0.000022401 8 1 -0.000020125 0.000020798 0.000005098 9 1 -0.000012755 0.000032989 0.000012395 10 1 -0.000059896 -0.000011098 -0.000018562 11 1 0.000356228 0.000123474 -0.000679516 12 1 -0.000214472 0.000541470 0.000458289 13 1 0.000216584 0.000694984 -0.000086235 14 1 0.000081914 -0.000364341 -0.000600713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210687 RMS 0.000624877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001100454 RMS 0.000301963 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 28 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.72D-03 DEPred=-1.72D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 1.9224D+00 1.0918D+00 Trust test= 1.00D+00 RLast= 3.64D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00331 0.00351 0.01669 0.02306 Eigenvalues --- 0.04863 0.05163 0.05895 0.07093 0.07672 Eigenvalues --- 0.08606 0.10651 0.11329 0.11975 0.14470 Eigenvalues --- 0.14926 0.16231 0.16738 0.17348 0.20260 Eigenvalues --- 0.23560 0.26304 0.30234 0.31740 0.32759 Eigenvalues --- 0.33372 0.34188 0.34640 0.34831 0.35123 Eigenvalues --- 0.36086 0.37766 0.39831 0.45707 0.55424 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.28194445D-05 EMin= 2.05132189D-03 Quartic linear search produced a step of 0.16584. Iteration 1 RMS(Cart)= 0.01095444 RMS(Int)= 0.00016970 Iteration 2 RMS(Cart)= 0.00015400 RMS(Int)= 0.00007432 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007432 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76324 -0.00029 0.00004 -0.00087 -0.00083 2.76240 R2 2.75610 -0.00008 -0.00004 -0.00037 -0.00040 2.75570 R3 1.91868 -0.00002 -0.00005 -0.00024 -0.00029 1.91839 R4 2.89455 -0.00057 0.00029 -0.00196 -0.00167 2.89287 R5 2.06536 0.00001 0.00001 -0.00052 -0.00051 2.06485 R6 2.08353 0.00009 -0.00002 0.00089 0.00087 2.08440 R7 2.70446 -0.00024 -0.00010 -0.00071 -0.00081 2.70365 R8 2.07152 0.00009 0.00004 -0.00015 -0.00011 2.07141 R9 2.07113 -0.00004 -0.00008 0.00049 0.00041 2.07154 R10 1.81961 0.00007 -0.00003 0.00021 0.00017 1.81978 R11 2.06225 -0.00001 -0.00002 -0.00004 -0.00007 2.06218 R12 2.06511 0.00002 -0.00003 0.00007 0.00004 2.06516 R13 2.08343 0.00002 -0.00001 0.00025 0.00024 2.08367 A1 1.97104 -0.00002 0.00011 0.00030 0.00041 1.97146 A2 1.91211 0.00004 -0.00021 -0.00053 -0.00074 1.91137 A3 1.90657 -0.00001 0.00020 0.00020 0.00040 1.90697 A4 1.95542 -0.00020 0.00048 -0.00107 -0.00076 1.95465 A5 1.87626 0.00068 0.00944 -0.00011 0.00931 1.88557 A6 1.96537 -0.00053 -0.00892 0.00029 -0.00866 1.95671 A7 1.87012 0.00007 0.00078 0.00471 0.00534 1.87547 A8 1.92790 0.00010 -0.00041 -0.00358 -0.00415 1.92375 A9 1.86303 -0.00005 -0.00032 0.00021 0.00005 1.86308 A10 1.89328 -0.00018 0.00029 -0.00058 -0.00048 1.89280 A11 1.89854 0.00017 0.00253 0.00271 0.00510 1.90364 A12 1.93869 -0.00021 -0.00199 -0.00380 -0.00592 1.93277 A13 1.91497 0.00072 0.00952 -0.00006 0.00938 1.92435 A14 1.92513 -0.00049 -0.00929 0.00124 -0.00812 1.91701 A15 1.89304 0.00001 -0.00033 0.00054 0.00034 1.89338 A16 1.89988 -0.00012 0.00009 -0.00062 -0.00053 1.89935 A17 1.91255 -0.00004 0.00002 -0.00004 -0.00002 1.91253 A18 1.90771 0.00002 0.00004 0.00028 0.00032 1.90803 A19 1.98883 0.00002 -0.00002 -0.00019 -0.00020 1.98863 A20 1.88073 0.00001 -0.00002 0.00001 -0.00001 1.88072 A21 1.89142 0.00003 -0.00008 0.00031 0.00023 1.89165 A22 1.87946 -0.00003 0.00005 -0.00036 -0.00032 1.87915 D1 3.10349 0.00025 0.00257 -0.00113 0.00143 3.10492 D2 1.05335 -0.00015 -0.00418 -0.00619 -0.01050 1.04285 D3 -0.99378 -0.00021 -0.00503 -0.00655 -0.01145 -1.00523 D4 -1.05035 0.00025 0.00275 -0.00104 0.00170 -1.04865 D5 -3.10049 -0.00014 -0.00400 -0.00611 -0.01023 -3.11072 D6 1.13556 -0.00020 -0.00485 -0.00646 -0.01118 1.12438 D7 3.07967 0.00002 -0.00036 -0.00237 -0.00274 3.07693 D8 -1.14615 0.00002 -0.00035 -0.00222 -0.00257 -1.14872 D9 0.95729 0.00001 -0.00027 -0.00261 -0.00288 0.95441 D10 0.94721 -0.00001 -0.00031 -0.00205 -0.00236 0.94485 D11 3.00458 -0.00002 -0.00029 -0.00190 -0.00219 3.00239 D12 -1.17516 -0.00003 -0.00021 -0.00229 -0.00250 -1.17767 D13 -2.04204 -0.00110 -0.00000 0.00000 -0.00000 -2.04204 D14 0.04013 -0.00024 0.01281 0.00115 0.01398 0.05412 D15 2.12250 -0.00024 0.01283 0.00122 0.01402 2.13652 D16 0.01177 -0.00034 0.01207 0.00218 0.01426 0.02603 D17 2.09394 0.00052 0.02488 0.00333 0.02825 2.12219 D18 -2.10688 0.00052 0.02490 0.00340 0.02828 -2.07860 D19 2.03476 -0.00032 0.01192 0.00322 0.01515 2.04990 D20 -2.16626 0.00055 0.02474 0.00437 0.02913 -2.13712 D21 -0.08389 0.00054 0.02475 0.00444 0.02916 -0.05473 D22 3.13268 0.00033 0.00109 -0.03738 -0.03629 3.09639 D23 1.06086 -0.00019 -0.00723 -0.04027 -0.04767 1.01319 D24 -1.02354 -0.00036 -0.00739 -0.04167 -0.04888 -1.07242 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.050313 0.001800 NO RMS Displacement 0.010966 0.001200 NO Predicted change in Energy=-4.623547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.314490 -0.647118 0.278661 2 6 0 0.341189 0.498404 0.906933 3 6 0 1.708981 0.129070 1.486776 4 8 0 1.666908 0.321360 2.903883 5 1 0 2.511759 0.051807 3.279257 6 6 0 -1.640811 -0.330330 -0.238083 7 1 0 -2.051182 -1.201727 -0.751024 8 1 0 -2.305757 -0.090357 0.595312 9 1 0 -1.657039 0.523426 -0.935674 10 1 0 0.265062 -0.996540 -0.478039 11 1 0 1.926081 -0.919467 1.252332 12 1 0 2.497178 0.753241 1.049923 13 1 0 -0.286290 0.834618 1.735885 14 1 0 0.438211 1.352069 0.215203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461801 0.000000 3 C 2.481219 1.530843 0.000000 4 O 3.428655 2.403473 1.430712 0.000000 5 H 4.180880 3.246343 1.965556 0.962984 0.000000 6 C 1.458254 2.434376 3.795694 4.608432 5.455414 7 H 2.093786 3.370862 4.573576 5.431604 6.215702 8 H 2.091745 2.729482 4.118372 4.613142 5.516542 9 H 2.155742 2.718225 4.165798 5.082485 5.947012 10 H 1.015171 2.039315 2.685591 3.890942 4.501551 11 H 2.458123 2.154424 1.096142 2.081932 2.322675 12 H 3.234398 2.175702 1.096213 2.076785 2.337125 13 H 2.078422 1.092671 2.130953 2.332945 3.289965 14 H 2.137132 1.103017 2.174277 3.130664 3.921570 6 7 8 9 10 6 C 0.000000 7 H 1.091259 0.000000 8 H 1.092835 1.764248 0.000000 9 H 1.102632 1.779213 1.772423 0.000000 10 H 2.033167 2.341284 2.929567 2.492830 0.000000 11 H 3.910388 4.462256 4.362059 4.439377 2.399815 12 H 4.467218 5.268101 4.897603 4.610090 3.221606 13 H 2.662401 3.666914 2.496945 3.018778 2.925506 14 H 2.712612 3.694934 3.123209 2.530067 2.454899 11 12 13 14 11 H 0.000000 12 H 1.779065 0.000000 13 H 2.864476 2.867902 0.000000 14 H 2.906763 2.301021 1.762138 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.5226218 2.1506046 2.0989012 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.9482956024 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.66D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000841 -0.000544 0.001720 Rot= 1.000000 0.000535 -0.000181 -0.000037 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.773994935 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000111959 -0.000020148 0.000084555 2 6 0.000116640 -0.000035520 -0.000181337 3 6 -0.000061879 0.000180906 -0.000007453 4 8 0.000058414 -0.000137116 0.000055852 5 1 -0.000028175 0.000016007 0.000038683 6 6 0.000021113 -0.000021977 0.000008800 7 1 -0.000010048 0.000000157 -0.000006028 8 1 0.000002362 0.000000384 -0.000001722 9 1 -0.000000421 -0.000001928 -0.000003932 10 1 -0.000009068 0.000008659 0.000000818 11 1 -0.000007018 0.000038413 -0.000005568 12 1 0.000011858 -0.000018514 -0.000002637 13 1 0.000007287 -0.000002389 0.000001939 14 1 0.000010894 -0.000006935 0.000018029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181337 RMS 0.000056959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113329 RMS 0.000034625 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 28 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.63D-05 DEPred=-4.62D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.9224D+00 3.1529D-01 Trust test= 1.00D+00 RLast= 1.05D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00205 0.00330 0.00351 0.01661 0.02307 Eigenvalues --- 0.04855 0.05179 0.05872 0.07094 0.07670 Eigenvalues --- 0.08606 0.10652 0.11331 0.11975 0.14471 Eigenvalues --- 0.14921 0.16245 0.16737 0.17349 0.20265 Eigenvalues --- 0.23549 0.26308 0.30216 0.31768 0.32787 Eigenvalues --- 0.33376 0.34189 0.34645 0.34843 0.35124 Eigenvalues --- 0.36088 0.37810 0.39887 0.45708 0.55424 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.53165755D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99922 0.00078 Iteration 1 RMS(Cart)= 0.00045700 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76240 0.00004 0.00000 0.00009 0.00010 2.76250 R2 2.75570 -0.00002 0.00000 -0.00003 -0.00003 2.75567 R3 1.91839 -0.00001 0.00000 -0.00001 -0.00001 1.91838 R4 2.89287 -0.00001 0.00000 -0.00011 -0.00011 2.89277 R5 2.06485 -0.00000 0.00000 -0.00001 -0.00001 2.06484 R6 2.08440 -0.00002 -0.00000 -0.00006 -0.00006 2.08434 R7 2.70365 0.00008 0.00000 0.00015 0.00015 2.70380 R8 2.07141 -0.00004 0.00000 -0.00010 -0.00010 2.07131 R9 2.07154 -0.00000 -0.00000 -0.00000 -0.00000 2.07154 R10 1.81978 -0.00001 -0.00000 -0.00004 -0.00004 1.81973 R11 2.06218 0.00001 0.00000 0.00002 0.00002 2.06220 R12 2.06516 -0.00000 -0.00000 -0.00002 -0.00002 2.06514 R13 2.08367 0.00000 -0.00000 -0.00001 -0.00001 2.08367 A1 1.97146 0.00004 -0.00000 0.00010 0.00009 1.97155 A2 1.91137 -0.00001 0.00000 -0.00007 -0.00007 1.91130 A3 1.90697 -0.00001 -0.00000 -0.00010 -0.00010 1.90687 A4 1.95465 0.00007 0.00000 0.00027 0.00027 1.95492 A5 1.88557 -0.00006 -0.00001 -0.00009 -0.00009 1.88548 A6 1.95671 0.00003 0.00001 0.00009 0.00009 1.95680 A7 1.87547 -0.00003 -0.00000 -0.00016 -0.00016 1.87531 A8 1.92375 -0.00003 0.00000 -0.00009 -0.00009 1.92366 A9 1.86308 0.00001 -0.00000 -0.00004 -0.00004 1.86304 A10 1.89280 0.00008 0.00000 0.00029 0.00029 1.89310 A11 1.90364 -0.00004 -0.00000 -0.00009 -0.00010 1.90354 A12 1.93277 0.00001 0.00000 0.00009 0.00010 1.93286 A13 1.92435 -0.00006 -0.00001 -0.00001 -0.00002 1.92433 A14 1.91701 0.00002 0.00001 -0.00005 -0.00004 1.91697 A15 1.89338 -0.00000 -0.00000 -0.00023 -0.00023 1.89315 A16 1.89935 0.00009 0.00000 0.00042 0.00042 1.89977 A17 1.91253 0.00001 0.00000 0.00004 0.00004 1.91257 A18 1.90803 -0.00000 -0.00000 -0.00002 -0.00002 1.90801 A19 1.98863 -0.00000 0.00000 0.00000 0.00000 1.98863 A20 1.88072 -0.00000 0.00000 -0.00000 -0.00000 1.88072 A21 1.89165 -0.00001 -0.00000 -0.00006 -0.00006 1.89159 A22 1.87915 0.00000 0.00000 0.00003 0.00003 1.87918 D1 3.10492 -0.00003 -0.00000 -0.00082 -0.00082 3.10410 D2 1.04285 0.00001 0.00001 -0.00073 -0.00072 1.04213 D3 -1.00523 0.00001 0.00001 -0.00067 -0.00066 -1.00590 D4 -1.04865 -0.00003 -0.00000 -0.00093 -0.00093 -1.04958 D5 -3.11072 0.00001 0.00001 -0.00084 -0.00083 -3.11155 D6 1.12438 0.00001 0.00001 -0.00079 -0.00078 1.12360 D7 3.07693 0.00000 0.00000 0.00010 0.00011 3.07704 D8 -1.14872 0.00000 0.00000 0.00011 0.00012 -1.14860 D9 0.95441 0.00000 0.00000 0.00015 0.00015 0.95456 D10 0.94485 -0.00000 0.00000 0.00020 0.00020 0.94505 D11 3.00239 0.00000 0.00000 0.00021 0.00021 3.00260 D12 -1.17767 -0.00000 0.00000 0.00024 0.00024 -1.17743 D13 -2.04204 0.00011 0.00000 0.00000 0.00000 -2.04204 D14 0.05412 0.00006 -0.00001 0.00011 0.00010 0.05421 D15 2.13652 0.00004 -0.00001 -0.00018 -0.00019 2.13632 D16 0.02603 0.00006 -0.00001 -0.00005 -0.00006 0.02597 D17 2.12219 0.00001 -0.00002 0.00005 0.00003 2.12222 D18 -2.07860 -0.00001 -0.00002 -0.00023 -0.00025 -2.07885 D19 2.04990 0.00004 -0.00001 -0.00024 -0.00025 2.04965 D20 -2.13712 -0.00000 -0.00002 -0.00013 -0.00016 -2.13728 D21 -0.05473 -0.00003 -0.00002 -0.00042 -0.00044 -0.05517 D22 3.09639 -0.00003 0.00003 -0.00009 -0.00007 3.09633 D23 1.01319 0.00000 0.00004 -0.00015 -0.00012 1.01308 D24 -1.07242 0.00003 0.00004 0.00017 0.00021 -1.07221 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001616 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-7.698927D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4618 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4583 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0152 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5308 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,14) 1.103 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4307 -DE/DX = 0.0001 ! ! R8 R(3,11) 1.0961 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,5) 0.963 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0928 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1026 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.9561 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.5132 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.2614 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9934 -DE/DX = 0.0001 ! ! A5 A(1,2,13) 108.0354 -DE/DX = -0.0001 ! ! A6 A(1,2,14) 112.1111 -DE/DX = 0.0 ! ! A7 A(3,2,13) 107.4562 -DE/DX = 0.0 ! ! A8 A(3,2,14) 110.2226 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.7467 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.4496 -DE/DX = 0.0001 ! ! A11 A(2,3,11) 109.0707 -DE/DX = 0.0 ! ! A12 A(2,3,12) 110.7394 -DE/DX = 0.0 ! ! A13 A(4,3,11) 110.2572 -DE/DX = -0.0001 ! ! A14 A(4,3,12) 109.8366 -DE/DX = 0.0 ! ! A15 A(11,3,12) 108.4827 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.8248 -DE/DX = 0.0001 ! ! A17 A(1,6,7) 109.5801 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.3222 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.94 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.7575 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3835 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.6671 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.8988 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 59.751 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -57.5957 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0833 -DE/DX = 0.0 ! ! D5 D(10,1,2,13) -178.2311 -DE/DX = 0.0 ! ! D6 D(10,1,2,14) 64.4223 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 176.2953 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.8165 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.6838 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 54.1361 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 172.0242 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -67.4754 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -117.0002 -DE/DX = 0.0001 ! ! D14 D(1,2,3,11) 3.1007 -DE/DX = 0.0001 ! ! D15 D(1,2,3,12) 122.4133 -DE/DX = 0.0 ! ! D16 D(13,2,3,4) 1.4915 -DE/DX = 0.0001 ! ! D17 D(13,2,3,11) 121.5925 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) -119.0949 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) 117.4508 -DE/DX = 0.0 ! ! D20 D(14,2,3,11) -122.4482 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) -3.1356 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 177.4103 -DE/DX = 0.0 ! ! D23 D(11,3,4,5) 58.0518 -DE/DX = 0.0 ! ! D24 D(12,3,4,5) -61.4449 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02115305 RMS(Int)= 0.01632751 Iteration 2 RMS(Cart)= 0.00038331 RMS(Int)= 0.01632556 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.01632556 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01632556 Iteration 1 RMS(Cart)= 0.01344216 RMS(Int)= 0.01040577 Iteration 2 RMS(Cart)= 0.00855455 RMS(Int)= 0.01154567 Iteration 3 RMS(Cart)= 0.00544762 RMS(Int)= 0.01324284 Iteration 4 RMS(Cart)= 0.00347082 RMS(Int)= 0.01458808 Iteration 5 RMS(Cart)= 0.00221212 RMS(Int)= 0.01552422 Iteration 6 RMS(Cart)= 0.00141023 RMS(Int)= 0.01614722 Iteration 7 RMS(Cart)= 0.00089917 RMS(Int)= 0.01655384 Iteration 8 RMS(Cart)= 0.00057337 RMS(Int)= 0.01681666 Iteration 9 RMS(Cart)= 0.00036565 RMS(Int)= 0.01698563 Iteration 10 RMS(Cart)= 0.00023319 RMS(Int)= 0.01709392 Iteration 11 RMS(Cart)= 0.00014872 RMS(Int)= 0.01716320 Iteration 12 RMS(Cart)= 0.00009485 RMS(Int)= 0.01720748 Iteration 13 RMS(Cart)= 0.00006049 RMS(Int)= 0.01723575 Iteration 14 RMS(Cart)= 0.00003858 RMS(Int)= 0.01725379 Iteration 15 RMS(Cart)= 0.00002461 RMS(Int)= 0.01726530 Iteration 16 RMS(Cart)= 0.00001569 RMS(Int)= 0.01727265 Iteration 17 RMS(Cart)= 0.00001001 RMS(Int)= 0.01727734 Iteration 18 RMS(Cart)= 0.00000638 RMS(Int)= 0.01728032 Iteration 19 RMS(Cart)= 0.00000407 RMS(Int)= 0.01728223 Iteration 20 RMS(Cart)= 0.00000260 RMS(Int)= 0.01728345 Iteration 21 RMS(Cart)= 0.00000166 RMS(Int)= 0.01728422 Iteration 22 RMS(Cart)= 0.00000106 RMS(Int)= 0.01728472 Iteration 23 RMS(Cart)= 0.00000067 RMS(Int)= 0.01728503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.303226 -0.637385 0.293510 2 6 0 0.365418 0.532246 0.861213 3 6 0 1.722844 0.175728 1.472532 4 8 0 1.612008 0.246085 2.897910 5 1 0 2.441140 -0.048227 3.289463 6 6 0 -1.638171 -0.339813 -0.212329 7 1 0 -2.059030 -1.231255 -0.680627 8 1 0 -2.287643 -0.063421 0.622060 9 1 0 -1.665704 0.483809 -0.945052 10 1 0 0.262081 -1.019524 -0.458207 11 1 0 1.945645 -0.869069 1.227204 12 1 0 2.523507 0.806020 1.068228 13 1 0 -0.283761 0.846555 1.682060 14 1 0 0.464691 1.396706 0.183379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461988 0.000000 3 C 2.481170 1.530823 0.000000 4 O 3.351349 2.404996 1.431411 0.000000 5 H 4.105409 3.246840 1.966556 0.963013 0.000000 6 C 1.458253 2.434615 3.794860 4.536576 5.384083 7 H 2.093913 3.371225 4.573649 5.335258 6.116592 8 H 2.091720 2.729606 4.106641 4.525766 5.429241 9 H 2.155797 2.718528 4.173953 5.056507 5.922866 10 H 1.015224 2.039494 2.700038 3.832439 4.442606 11 H 2.445993 2.143537 1.096096 2.036208 2.274250 12 H 3.267112 2.185212 1.096263 2.119456 2.381262 13 H 2.032370 1.092709 2.126117 2.330835 3.287775 14 H 2.177006 1.102998 2.176155 3.163691 3.954989 6 7 8 9 10 6 C 0.000000 7 H 1.091373 0.000000 8 H 1.092891 1.764397 0.000000 9 H 1.102721 1.779346 1.772599 0.000000 10 H 2.033082 2.341336 2.929539 2.492666 0.000000 11 H 3.898218 4.450665 4.351551 4.426151 2.386971 12 H 4.502480 5.311179 4.909395 4.659034 3.282782 13 H 2.613542 3.612640 2.442785 2.990496 2.891528 14 H 2.755742 3.744577 3.146388 2.577852 2.508157 11 12 13 14 11 H 0.000000 12 H 1.779079 0.000000 13 H 2.849651 2.873880 0.000000 14 H 2.901126 2.317453 1.763204 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.5801240 2.1929707 2.1450897 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.2872390544 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.85D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.004253 0.017687 -0.005788 Rot= 0.999974 -0.006685 0.000218 -0.002776 Ang= -0.83 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.772514239 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003799478 0.001689166 -0.006072221 2 6 -0.003737468 -0.001004597 0.010074119 3 6 -0.004298596 -0.013004578 0.000117919 4 8 0.002280745 0.007592260 -0.000010138 5 1 -0.000030381 -0.000029955 -0.000092361 6 6 -0.000259202 0.000275130 -0.000332579 7 1 0.000075730 0.000017249 0.000074611 8 1 -0.000005127 0.000032851 0.000081191 9 1 -0.000138898 -0.000276361 0.000145615 10 1 -0.000293686 -0.000637994 -0.000638318 11 1 0.001903519 0.000986043 -0.005744909 12 1 -0.000382227 0.002485657 0.004805033 13 1 0.002485944 0.005164112 0.001210198 14 1 -0.001399833 -0.003288984 -0.003618161 ------------------------------------------------------------------- Cartesian Forces: Max 0.013004578 RMS 0.003617339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006945216 RMS 0.002008237 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 29 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.00331 0.00351 0.01660 0.02306 Eigenvalues --- 0.04876 0.05115 0.05974 0.07094 0.07671 Eigenvalues --- 0.08587 0.10690 0.11308 0.11974 0.14467 Eigenvalues --- 0.14954 0.16237 0.16750 0.17351 0.20193 Eigenvalues --- 0.23599 0.26287 0.30229 0.31747 0.32782 Eigenvalues --- 0.33372 0.34190 0.34646 0.34846 0.35120 Eigenvalues --- 0.36080 0.37792 0.39927 0.45705 0.55425 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.03247425D-03 EMin= 2.04986136D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03709573 RMS(Int)= 0.00147709 Iteration 2 RMS(Cart)= 0.00142810 RMS(Int)= 0.00037186 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00037186 Iteration 1 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000807 Iteration 4 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000889 Iteration 5 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000946 Iteration 6 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76276 0.00028 0.00000 -0.00124 -0.00124 2.76152 R2 2.75570 0.00032 0.00000 -0.00070 -0.00070 2.75500 R3 1.91850 0.00055 0.00000 -0.00037 -0.00037 1.91813 R4 2.89284 -0.00038 0.00000 -0.00134 -0.00134 2.89150 R5 2.06492 0.00092 0.00000 0.00054 0.00054 2.06546 R6 2.08436 -0.00048 0.00000 0.00039 0.00039 2.08476 R7 2.70497 0.00009 0.00000 -0.00148 -0.00148 2.70349 R8 2.07132 0.00073 0.00000 0.00042 0.00042 2.07175 R9 2.07164 -0.00062 0.00000 -0.00028 -0.00028 2.07135 R10 1.81983 -0.00005 0.00000 -0.00043 -0.00043 1.81940 R11 2.06240 -0.00008 0.00000 -0.00012 -0.00012 2.06228 R12 2.06526 0.00007 0.00000 -0.00014 -0.00014 2.06512 R13 2.08384 -0.00030 0.00000 0.00007 0.00007 2.08391 A1 1.97156 -0.00008 0.00000 0.00185 0.00185 1.97341 A2 1.91133 0.00065 0.00000 -0.00093 -0.00093 1.91040 A3 1.90679 -0.00035 0.00000 0.00170 0.00170 1.90849 A4 1.95443 0.00003 0.00000 0.00291 0.00212 1.95655 A5 1.82359 0.00515 0.00000 0.05752 0.05749 1.88108 A6 2.01478 -0.00494 0.00000 -0.05259 -0.05260 1.96219 A7 1.86901 -0.00195 0.00000 0.00518 0.00444 1.87344 A8 1.92637 0.00236 0.00000 -0.00317 -0.00397 1.92240 A9 1.86469 -0.00041 0.00000 -0.00238 -0.00164 1.86304 A10 1.89394 0.00028 0.00000 0.00271 0.00178 1.89572 A11 1.88900 -0.00069 0.00000 0.01584 0.01513 1.90412 A12 1.94599 0.00073 0.00000 -0.01302 -0.01372 1.93227 A13 1.86029 0.00526 0.00000 0.05899 0.05860 1.91889 A14 1.97745 -0.00498 0.00000 -0.05558 -0.05588 1.92157 A15 1.89340 -0.00025 0.00000 -0.00276 -0.00213 1.89127 A16 1.89989 -0.00014 0.00000 0.00184 0.00184 1.90173 A17 1.91259 -0.00015 0.00000 0.00035 0.00035 1.91294 A18 1.90794 -0.00009 0.00000 0.00040 0.00040 1.90834 A19 1.98861 0.00028 0.00000 0.00002 0.00002 1.98862 A20 1.88074 0.00005 0.00000 -0.00023 -0.00023 1.88051 A21 1.89160 -0.00005 0.00000 -0.00058 -0.00058 1.89102 A22 1.87924 -0.00004 0.00000 0.00002 0.00002 1.87926 D1 3.07216 0.00043 0.00000 0.01299 0.01295 3.08511 D2 1.05520 -0.00023 0.00000 -0.02736 -0.02795 1.02725 D3 -0.98705 -0.00053 0.00000 -0.03471 -0.03407 -1.02112 D4 -1.08159 0.00039 0.00000 0.01577 0.01572 -1.06587 D5 -3.09855 -0.00027 0.00000 -0.02458 -0.02518 -3.12373 D6 1.14239 -0.00056 0.00000 -0.03194 -0.03130 1.11109 D7 3.07704 0.00033 0.00000 -0.00077 -0.00077 3.07627 D8 -1.14861 0.00025 0.00000 -0.00061 -0.00061 -1.14922 D9 0.95455 0.00031 0.00000 -0.00029 -0.00029 0.95427 D10 0.94506 -0.00019 0.00000 -0.00207 -0.00207 0.94299 D11 3.00260 -0.00028 0.00000 -0.00191 -0.00191 3.00069 D12 -1.17742 -0.00021 0.00000 -0.00158 -0.00158 -1.17901 D13 -1.88496 -0.00695 0.00000 0.00000 -0.00000 -1.88496 D14 0.12731 -0.00097 0.00000 0.07918 0.07930 0.20660 D15 2.20845 -0.00128 0.00000 0.07808 0.07796 2.28640 D16 0.10417 -0.00190 0.00000 0.07326 0.07327 0.17744 D17 2.11643 0.00407 0.00000 0.15244 0.15257 2.26900 D18 -2.08561 0.00376 0.00000 0.15133 0.15123 -1.93439 D19 2.12769 -0.00225 0.00000 0.07168 0.07173 2.19942 D20 -2.14323 0.00372 0.00000 0.15086 0.15102 -1.99220 D21 -0.06209 0.00341 0.00000 0.14976 0.14968 0.08760 D22 3.06001 0.00145 0.00000 0.00712 0.00710 3.06712 D23 1.02915 -0.00063 0.00000 -0.04346 -0.04437 0.98478 D24 -1.05196 -0.00089 0.00000 -0.04664 -0.04571 -1.09767 Item Value Threshold Converged? Maximum Force 0.003824 0.000450 NO RMS Force 0.001344 0.000300 NO Maximum Displacement 0.112218 0.001800 NO RMS Displacement 0.037031 0.001200 NO Predicted change in Energy=-1.722690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.314337 -0.643026 0.302977 2 6 0 0.359052 0.521824 0.873212 3 6 0 1.717723 0.162444 1.478287 4 8 0 1.614333 0.226972 2.903712 5 1 0 2.446624 -0.063052 3.291187 6 6 0 -1.643645 -0.338804 -0.212589 7 1 0 -2.066438 -1.228299 -0.682695 8 1 0 -2.297699 -0.057426 0.616439 9 1 0 -1.661338 0.483632 -0.947001 10 1 0 0.254748 -1.031268 -0.442471 11 1 0 1.990899 -0.853174 1.168751 12 1 0 2.493710 0.851461 1.125355 13 1 0 -0.266766 0.905938 1.682808 14 1 0 0.472932 1.341231 0.143373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461333 0.000000 3 C 2.481814 1.530116 0.000000 4 O 3.352683 2.405327 1.430625 0.000000 5 H 4.109583 3.247559 1.966914 0.962787 0.000000 6 C 1.457882 2.435249 3.795933 4.543771 5.392846 7 H 2.093789 3.371466 4.574264 5.341180 6.125134 8 H 2.091629 2.731262 4.112754 4.540539 5.446367 9 H 2.155508 2.719671 4.171719 5.062004 5.927601 10 H 1.015028 2.038135 2.693428 3.824732 4.436436 11 H 2.471404 2.154272 1.096320 2.078126 2.310132 12 H 3.285563 2.174627 1.096112 2.079866 2.351463 13 H 2.074966 1.092994 2.129039 2.343104 3.299744 14 H 2.140687 1.103205 2.172795 3.188078 3.971927 6 7 8 9 10 6 C 0.000000 7 H 1.091309 0.000000 8 H 1.092816 1.764136 0.000000 9 H 1.102758 1.778953 1.772581 0.000000 10 H 2.033777 2.341887 2.929957 2.494165 0.000000 11 H 3.922065 4.475551 4.396629 4.427448 2.375284 12 H 4.508274 5.328170 4.903333 4.657723 3.318990 13 H 2.652868 3.659152 2.487952 3.006504 2.922594 14 H 2.725642 3.705843 3.139495 2.545486 2.453480 11 12 13 14 11 H 0.000000 12 H 1.777774 0.000000 13 H 2.907883 2.816726 0.000000 14 H 2.858502 2.299501 1.762524 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.6672344 2.1872258 2.1410641 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.2258262555 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.75D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.007108 -0.006458 0.008672 Rot= 0.999999 -0.001325 -0.000260 0.000712 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.774233745 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000192478 -0.000021824 0.000088325 2 6 0.000002044 -0.000086774 0.000988058 3 6 -0.000421334 -0.000847041 0.000090559 4 8 -0.000332763 0.000224899 -0.000190879 5 1 0.000084055 -0.000174297 -0.000093540 6 6 -0.000015503 0.000040429 0.000001624 7 1 0.000034971 -0.000004813 0.000027736 8 1 -0.000012219 0.000001208 0.000005464 9 1 -0.000013099 0.000016471 0.000011835 10 1 -0.000047943 -0.000022884 -0.000037916 11 1 0.000413848 0.000194169 -0.000635048 12 1 -0.000221648 0.000472279 0.000394471 13 1 0.000215036 0.000650920 -0.000162041 14 1 0.000122076 -0.000442741 -0.000488649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988058 RMS 0.000315138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565391 RMS 0.000182674 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 29 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.72D-03 DEPred=-1.72D-03 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 1.9224D+00 1.1041D+00 Trust test= 9.98D-01 RLast= 3.68D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00331 0.00351 0.01655 0.02301 Eigenvalues --- 0.04856 0.05177 0.05867 0.07093 0.07667 Eigenvalues --- 0.08610 0.10663 0.11363 0.11996 0.14473 Eigenvalues --- 0.14926 0.16240 0.16741 0.17345 0.20265 Eigenvalues --- 0.23552 0.26301 0.30213 0.31765 0.32785 Eigenvalues --- 0.33377 0.34187 0.34644 0.34846 0.35127 Eigenvalues --- 0.36089 0.37820 0.39904 0.45706 0.55425 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.36805123D-05 EMin= 2.05097672D-03 Quartic linear search produced a step of 0.15929. Iteration 1 RMS(Cart)= 0.01082886 RMS(Int)= 0.00016796 Iteration 2 RMS(Cart)= 0.00015353 RMS(Int)= 0.00007244 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007244 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76152 -0.00011 -0.00020 0.00004 -0.00016 2.76136 R2 2.75500 -0.00000 -0.00011 -0.00006 -0.00017 2.75483 R3 1.91813 0.00001 -0.00006 -0.00016 -0.00022 1.91791 R4 2.89150 -0.00057 -0.00021 -0.00178 -0.00200 2.88950 R5 2.06546 -0.00001 0.00009 -0.00073 -0.00064 2.06482 R6 2.08476 0.00001 0.00006 0.00056 0.00062 2.08538 R7 2.70349 -0.00026 -0.00024 -0.00053 -0.00076 2.70273 R8 2.07175 0.00010 0.00007 -0.00018 -0.00011 2.07163 R9 2.07135 0.00001 -0.00005 0.00067 0.00062 2.07197 R10 1.81940 0.00009 -0.00007 0.00029 0.00022 1.81963 R11 2.06228 -0.00002 -0.00002 -0.00006 -0.00008 2.06220 R12 2.06512 0.00001 -0.00002 0.00004 0.00001 2.06514 R13 2.08391 0.00000 0.00001 0.00019 0.00020 2.08411 A1 1.97341 -0.00010 0.00029 -0.00042 -0.00013 1.97328 A2 1.91040 0.00007 -0.00015 -0.00064 -0.00078 1.90962 A3 1.90849 0.00001 0.00027 0.00001 0.00028 1.90877 A4 1.95655 -0.00013 0.00034 -0.00047 -0.00030 1.95626 A5 1.88108 0.00021 0.00916 -0.00039 0.00875 1.88983 A6 1.96219 -0.00011 -0.00838 0.00006 -0.00834 1.95384 A7 1.87344 0.00005 0.00071 0.00499 0.00555 1.87900 A8 1.92240 0.00003 -0.00063 -0.00408 -0.00488 1.91752 A9 1.86304 -0.00003 -0.00026 0.00031 0.00020 1.86324 A10 1.89572 -0.00028 0.00028 -0.00068 -0.00059 1.89514 A11 1.90412 0.00014 0.00241 0.00294 0.00521 1.90934 A12 1.93227 -0.00013 -0.00218 -0.00386 -0.00618 1.92609 A13 1.91889 0.00029 0.00933 -0.00002 0.00924 1.92813 A14 1.92157 0.00002 -0.00890 0.00172 -0.00726 1.91431 A15 1.89127 -0.00003 -0.00034 -0.00007 -0.00028 1.89099 A16 1.90173 -0.00026 0.00029 -0.00140 -0.00111 1.90063 A17 1.91294 -0.00006 0.00006 -0.00020 -0.00015 1.91279 A18 1.90834 0.00001 0.00006 0.00018 0.00025 1.90859 A19 1.98862 0.00003 0.00000 -0.00005 -0.00004 1.98858 A20 1.88051 0.00001 -0.00004 -0.00006 -0.00009 1.88042 A21 1.89102 0.00003 -0.00009 0.00028 0.00019 1.89121 A22 1.87926 -0.00001 0.00000 -0.00016 -0.00016 1.87910 D1 3.08511 0.00006 0.00206 -0.00014 0.00192 3.08703 D2 1.02725 -0.00006 -0.00445 -0.00573 -0.01029 1.01696 D3 -1.02112 -0.00009 -0.00543 -0.00590 -0.01121 -1.03233 D4 -1.06587 0.00005 0.00250 -0.00087 0.00163 -1.06424 D5 -3.12373 -0.00006 -0.00401 -0.00646 -0.01059 -3.13432 D6 1.11109 -0.00009 -0.00499 -0.00664 -0.01150 1.09958 D7 3.07627 0.00002 -0.00012 -0.00276 -0.00288 3.07339 D8 -1.14922 0.00000 -0.00010 -0.00284 -0.00293 -1.15216 D9 0.95427 0.00001 -0.00005 -0.00294 -0.00299 0.95128 D10 0.94299 -0.00001 -0.00033 -0.00166 -0.00199 0.94100 D11 3.00069 -0.00003 -0.00030 -0.00174 -0.00205 2.99864 D12 -1.17901 -0.00002 -0.00025 -0.00185 -0.00210 -1.18111 D13 -1.88496 0.00000 -0.00000 0.00000 -0.00000 -1.88496 D14 0.20660 0.00027 0.01263 0.00130 0.01395 0.22056 D15 2.28640 0.00024 0.01242 0.00071 0.01310 2.29950 D16 0.17744 0.00021 0.01167 0.00239 0.01407 0.19150 D17 2.26900 0.00047 0.02430 0.00369 0.02802 2.29702 D18 -1.93439 0.00045 0.02409 0.00310 0.02717 -1.90722 D19 2.19942 0.00022 0.01143 0.00341 0.01483 2.21425 D20 -1.99220 0.00048 0.02406 0.00470 0.02878 -1.96342 D21 0.08760 0.00045 0.02384 0.00412 0.02793 0.11553 D22 3.06712 0.00009 0.00113 -0.03769 -0.03655 3.03056 D23 0.98478 -0.00008 -0.00707 -0.04084 -0.04807 0.93671 D24 -1.09767 -0.00024 -0.00728 -0.04181 -0.04893 -1.14660 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.049465 0.001800 NO RMS Displacement 0.010841 0.001200 NO Predicted change in Energy=-4.448346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.314748 -0.643473 0.307051 2 6 0 0.358857 0.522504 0.874501 3 6 0 1.717322 0.164417 1.478134 4 8 0 1.614821 0.231396 2.903104 5 1 0 2.436095 -0.089228 3.290267 6 6 0 -1.643613 -0.339873 -0.209767 7 1 0 -2.065360 -1.229587 -0.680307 8 1 0 -2.298842 -0.058894 0.618476 9 1 0 -1.660950 0.482768 -0.944117 10 1 0 0.254832 -1.033114 -0.437131 11 1 0 2.001661 -0.845781 1.161214 12 1 0 2.485928 0.864516 1.129875 13 1 0 -0.265566 0.922086 1.677198 14 1 0 0.479363 1.330720 0.132845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461248 0.000000 3 C 2.480610 1.529060 0.000000 4 O 3.350840 2.403626 1.430221 0.000000 5 H 4.095596 3.244234 1.965908 0.962905 0.000000 6 C 1.457792 2.434999 3.794628 4.542434 5.381178 7 H 2.093573 3.371065 4.572832 5.340322 6.109744 8 H 2.091734 2.732570 4.113205 4.540986 5.436821 9 H 2.155481 2.718193 4.169097 5.059148 5.919710 10 H 1.014912 2.037436 2.690947 3.821744 4.420670 11 H 2.477150 2.157130 1.096260 2.084260 2.300864 12 H 3.285552 2.169474 1.096440 2.074612 2.362076 13 H 2.081033 1.092654 2.132026 2.348564 3.305105 14 H 2.135040 1.103535 2.168550 3.189375 3.976728 6 7 8 9 10 6 C 0.000000 7 H 1.091269 0.000000 8 H 1.092823 1.764050 0.000000 9 H 1.102864 1.779129 1.772569 0.000000 10 H 2.033806 2.341159 2.929959 2.495025 0.000000 11 H 3.927283 4.480978 4.405460 4.428564 2.375123 12 H 4.505364 5.326936 4.899821 4.652287 3.321791 13 H 2.655597 3.664258 2.493477 3.001898 2.926433 14 H 2.723103 3.700270 3.144088 2.541616 2.441925 11 12 13 14 11 H 0.000000 12 H 1.777811 0.000000 13 H 2.920944 2.805993 0.000000 14 H 2.848173 2.288606 1.762648 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.6521278 2.1890060 2.1431550 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.2654953977 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.79D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000714 -0.000687 0.001996 Rot= 1.000000 0.000576 -0.000158 -0.000022 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.774278159 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000586573 -0.000236345 0.001088561 2 6 0.000719257 -0.000101785 -0.001571076 3 6 0.000103904 0.001553120 0.000326718 4 8 -0.000191370 -0.001229302 0.000083374 5 1 -0.000048181 0.000013046 0.000045011 6 6 -0.000030993 -0.000000708 -0.000014482 7 1 -0.000008773 -0.000002343 -0.000006914 8 1 0.000005729 -0.000005142 0.000001190 9 1 0.000010889 -0.000012184 0.000004135 10 1 -0.000007057 0.000010208 -0.000004632 11 1 -0.000004341 0.000034941 -0.000005097 12 1 0.000016681 -0.000025731 0.000014956 13 1 0.000023185 0.000003660 0.000019068 14 1 -0.000002356 -0.000001436 0.000019188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571076 RMS 0.000454486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158958 RMS 0.000252498 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 29 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.44D-05 DEPred=-4.45D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.9224D+00 3.1307D-01 Trust test= 9.98D-01 RLast= 1.04D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00203 0.00330 0.00351 0.01665 0.02305 Eigenvalues --- 0.04848 0.05191 0.05840 0.07093 0.07667 Eigenvalues --- 0.08614 0.10649 0.11364 0.11990 0.14473 Eigenvalues --- 0.14929 0.16266 0.16743 0.17348 0.20272 Eigenvalues --- 0.23547 0.26332 0.30190 0.31784 0.32827 Eigenvalues --- 0.33390 0.34188 0.34647 0.34861 0.35128 Eigenvalues --- 0.36091 0.37888 0.39995 0.45707 0.55427 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.10909283D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02625 -0.02625 Iteration 1 RMS(Cart)= 0.00078706 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76136 0.00007 -0.00000 0.00017 0.00017 2.76153 R2 2.75483 0.00002 -0.00000 0.00012 0.00011 2.75494 R3 1.91791 -0.00000 -0.00001 0.00001 -0.00000 1.91791 R4 2.88950 -0.00001 -0.00005 -0.00007 -0.00012 2.88938 R5 2.06482 0.00000 -0.00002 0.00003 0.00001 2.06483 R6 2.08538 -0.00001 0.00002 -0.00009 -0.00007 2.08531 R7 2.70273 0.00009 -0.00002 0.00018 0.00016 2.70288 R8 2.07163 -0.00003 -0.00000 -0.00009 -0.00009 2.07154 R9 2.07197 -0.00001 0.00002 -0.00003 -0.00002 2.07195 R10 1.81963 -0.00003 0.00001 -0.00007 -0.00007 1.81956 R11 2.06220 0.00001 -0.00000 0.00002 0.00002 2.06222 R12 2.06514 -0.00000 0.00000 -0.00003 -0.00003 2.06511 R13 2.08411 -0.00001 0.00001 -0.00007 -0.00006 2.08405 A1 1.97328 0.00004 -0.00000 0.00004 0.00004 1.97332 A2 1.90962 -0.00001 -0.00002 -0.00011 -0.00013 1.90949 A3 1.90877 -0.00002 0.00001 -0.00019 -0.00019 1.90859 A4 1.95626 0.00008 -0.00001 0.00031 0.00030 1.95656 A5 1.88983 -0.00046 0.00023 -0.00024 -0.00002 1.88981 A6 1.95384 0.00041 -0.00022 0.00029 0.00007 1.95391 A7 1.87900 -0.00009 0.00015 -0.00057 -0.00043 1.87857 A8 1.91752 0.00001 -0.00013 0.00022 0.00009 1.91761 A9 1.86324 0.00002 0.00001 -0.00007 -0.00006 1.86318 A10 1.89514 0.00011 -0.00002 0.00044 0.00043 1.89556 A11 1.90934 -0.00014 0.00014 -0.00032 -0.00019 1.90915 A12 1.92609 0.00011 -0.00016 0.00040 0.00024 1.92633 A13 1.92813 -0.00048 0.00024 -0.00023 0.00002 1.92814 A14 1.91431 0.00040 -0.00019 -0.00003 -0.00022 1.91409 A15 1.89099 -0.00000 -0.00001 -0.00026 -0.00027 1.89072 A16 1.90063 0.00011 -0.00003 0.00055 0.00052 1.90115 A17 1.91279 0.00001 -0.00000 0.00002 0.00002 1.91280 A18 1.90859 -0.00001 0.00001 -0.00006 -0.00005 1.90854 A19 1.98858 -0.00001 -0.00000 -0.00011 -0.00011 1.98847 A20 1.88042 -0.00000 -0.00000 0.00003 0.00003 1.88045 A21 1.89121 -0.00000 0.00001 -0.00001 -0.00001 1.89120 A22 1.87910 0.00001 -0.00000 0.00014 0.00013 1.87923 D1 3.08703 -0.00025 0.00005 -0.00131 -0.00126 3.08577 D2 1.01696 0.00011 -0.00027 -0.00063 -0.00090 1.01606 D3 -1.03233 0.00013 -0.00029 -0.00056 -0.00085 -1.03318 D4 -1.06424 -0.00025 0.00004 -0.00161 -0.00156 -1.06581 D5 -3.13432 0.00011 -0.00028 -0.00092 -0.00120 -3.13552 D6 1.09958 0.00013 -0.00030 -0.00086 -0.00116 1.09843 D7 3.07339 -0.00000 -0.00008 -0.00009 -0.00016 3.07323 D8 -1.15216 0.00000 -0.00008 -0.00007 -0.00014 -1.15230 D9 0.95128 0.00000 -0.00008 -0.00001 -0.00009 0.95119 D10 0.94100 -0.00000 -0.00005 0.00017 0.00011 0.94112 D11 2.99864 0.00000 -0.00005 0.00019 0.00013 2.99877 D12 -1.18111 0.00000 -0.00006 0.00025 0.00019 -1.18092 D13 -1.88496 0.00116 -0.00000 0.00000 0.00000 -1.88496 D14 0.22056 0.00055 0.00037 -0.00020 0.00017 0.22072 D15 2.29950 0.00053 0.00034 -0.00048 -0.00014 2.29937 D16 0.19150 0.00058 0.00037 -0.00049 -0.00012 0.19139 D17 2.29702 -0.00002 0.00074 -0.00069 0.00005 2.29707 D18 -1.90722 -0.00005 0.00071 -0.00097 -0.00025 -1.90747 D19 2.21425 0.00056 0.00039 -0.00077 -0.00038 2.21387 D20 -1.96342 -0.00005 0.00076 -0.00097 -0.00022 -1.96363 D21 0.11553 -0.00008 0.00073 -0.00125 -0.00052 0.11501 D22 3.03056 -0.00029 -0.00096 -0.00130 -0.00226 3.02830 D23 0.93671 0.00011 -0.00126 -0.00104 -0.00231 0.93440 D24 -1.14660 0.00016 -0.00128 -0.00056 -0.00184 -1.14844 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002218 0.001800 NO RMS Displacement 0.000787 0.001200 YES Predicted change in Energy=-1.601506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.314514 -0.643490 0.306503 2 6 0 0.359247 0.522539 0.873889 3 6 0 1.717379 0.164700 1.478257 4 8 0 1.614826 0.232153 2.903284 5 1 0 2.435095 -0.090189 3.291061 6 6 0 -1.643816 -0.340059 -0.209457 7 1 0 -2.065592 -1.229708 -0.680120 8 1 0 -2.298598 -0.059596 0.619297 9 1 0 -1.661677 0.482809 -0.943492 10 1 0 0.254643 -1.032551 -0.438305 11 1 0 2.001724 -0.845549 1.161678 12 1 0 2.486355 0.864412 1.130063 13 1 0 -0.265215 0.922321 1.676465 14 1 0 0.479942 1.330664 0.132221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461337 0.000000 3 C 2.480880 1.528997 0.000000 4 O 3.351473 2.404006 1.430303 0.000000 5 H 4.095617 3.244580 1.966302 0.962869 0.000000 6 C 1.457851 2.435154 3.794837 4.542612 5.380852 7 H 2.093645 3.371225 4.573164 5.340721 6.109416 8 H 2.091737 2.732735 4.112930 4.540551 5.435725 9 H 2.155431 2.718195 4.169421 5.059247 5.919738 10 H 1.014912 2.037424 2.691879 3.823060 4.421604 11 H 2.477319 2.156900 1.096211 2.084304 2.300577 12 H 3.285862 2.169583 1.096431 2.074519 2.363008 13 H 2.081104 1.092661 2.131656 2.348610 3.305113 14 H 2.135139 1.103496 2.168533 3.189588 3.977401 6 7 8 9 10 6 C 0.000000 7 H 1.091281 0.000000 8 H 1.092809 1.764069 0.000000 9 H 1.102832 1.779108 1.772619 0.000000 10 H 2.033731 2.341119 2.929881 2.494756 0.000000 11 H 3.927530 4.481390 4.405074 4.429083 2.376385 12 H 4.505927 5.327506 4.900046 4.653108 3.322466 13 H 2.655343 3.664162 2.493274 3.001242 2.926436 14 H 2.723675 3.700696 3.144893 2.542154 2.441525 11 12 13 14 11 H 0.000000 12 H 1.777592 0.000000 13 H 2.920512 2.805896 0.000000 14 H 2.848071 2.288837 1.762581 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.6471029 2.1887802 2.1427984 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.2567767194 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.79D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000166 -0.000049 -0.000149 Rot= 1.000000 0.000076 0.000012 -0.000008 Ang= 0.01 deg. 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) = -249.774278317 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000551208 -0.000216647 0.001099042 2 6 0.000647776 -0.000070015 -0.001482085 3 6 0.000236703 0.001486440 0.000336322 4 8 -0.000324461 -0.001202742 0.000040724 5 1 -0.000007669 0.000001994 -0.000000343 6 6 0.000003578 -0.000000960 -0.000000145 7 1 -0.000000149 0.000001045 -0.000000047 8 1 -0.000001402 0.000001231 -0.000000683 9 1 -0.000003869 0.000000552 -0.000002010 10 1 0.000003362 -0.000003403 0.000000067 11 1 0.000001009 -0.000001369 0.000003279 12 1 -0.000003040 -0.000001372 -0.000000748 13 1 -0.000006276 0.000004637 0.000001690 14 1 0.000005648 0.000000611 0.000004936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486440 RMS 0.000439485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001157877 RMS 0.000250270 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 29 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.58D-07 DEPred=-1.60D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 4.90D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00198 0.00340 0.00351 0.01669 0.02327 Eigenvalues --- 0.04815 0.05198 0.05898 0.07091 0.07668 Eigenvalues --- 0.08585 0.10720 0.11479 0.12076 0.14503 Eigenvalues --- 0.15013 0.16139 0.16670 0.17353 0.20315 Eigenvalues --- 0.23639 0.26057 0.29848 0.31815 0.32877 Eigenvalues --- 0.33355 0.34182 0.34635 0.34827 0.35134 Eigenvalues --- 0.36122 0.37776 0.39612 0.45718 0.55374 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.16566394D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96096 0.04273 -0.00369 Iteration 1 RMS(Cart)= 0.00012207 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76153 0.00000 -0.00001 0.00000 -0.00001 2.76152 R2 2.75494 0.00000 -0.00000 -0.00000 -0.00001 2.75493 R3 1.91791 0.00000 -0.00000 0.00001 0.00000 1.91791 R4 2.88938 -0.00000 -0.00000 -0.00001 -0.00001 2.88937 R5 2.06483 0.00001 -0.00000 0.00002 0.00002 2.06485 R6 2.08531 -0.00000 0.00001 -0.00001 -0.00000 2.08530 R7 2.70288 0.00001 -0.00001 0.00003 0.00003 2.70291 R8 2.07154 0.00000 0.00000 -0.00000 -0.00000 2.07154 R9 2.07195 -0.00000 0.00000 -0.00001 -0.00001 2.07195 R10 1.81956 -0.00001 0.00000 -0.00002 -0.00001 1.81955 R11 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R12 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R13 2.08405 0.00000 0.00000 0.00000 0.00001 2.08406 A1 1.97332 0.00000 -0.00000 0.00003 0.00003 1.97335 A2 1.90949 -0.00000 0.00000 0.00001 0.00002 1.90950 A3 1.90859 0.00000 0.00001 0.00003 0.00004 1.90862 A4 1.95656 0.00001 -0.00001 0.00004 0.00003 1.95658 A5 1.88981 -0.00045 0.00003 -0.00003 0.00000 1.88981 A6 1.95391 0.00044 -0.00003 0.00006 0.00003 1.95395 A7 1.87857 -0.00004 0.00004 0.00001 0.00005 1.87861 A8 1.91761 0.00002 -0.00002 -0.00006 -0.00008 1.91753 A9 1.86318 0.00001 0.00000 -0.00003 -0.00002 1.86316 A10 1.89556 0.00000 -0.00002 0.00001 -0.00001 1.89556 A11 1.90915 -0.00010 0.00003 0.00001 0.00004 1.90919 A12 1.92633 0.00010 -0.00003 0.00002 -0.00002 1.92631 A13 1.92814 -0.00046 0.00003 -0.00006 -0.00003 1.92812 A14 1.91409 0.00046 -0.00002 0.00003 0.00001 1.91410 A15 1.89072 -0.00000 0.00001 -0.00001 0.00000 1.89072 A16 1.90115 0.00000 -0.00002 0.00005 0.00003 1.90118 A17 1.91280 -0.00000 -0.00000 -0.00000 -0.00000 1.91280 A18 1.90854 0.00000 0.00000 0.00000 0.00001 1.90854 A19 1.98847 0.00001 0.00000 0.00003 0.00004 1.98850 A20 1.88045 -0.00000 -0.00000 -0.00001 -0.00001 1.88044 A21 1.89120 -0.00000 0.00000 -0.00002 -0.00002 1.89119 A22 1.87923 -0.00000 -0.00001 -0.00001 -0.00002 1.87921 D1 3.08577 -0.00023 0.00006 0.00014 0.00020 3.08597 D2 1.01606 0.00010 -0.00000 0.00013 0.00012 1.01618 D3 -1.03318 0.00013 -0.00001 0.00014 0.00013 -1.03305 D4 -1.06581 -0.00023 0.00007 0.00021 0.00028 -1.06553 D5 -3.13552 0.00011 0.00001 0.00019 0.00020 -3.13532 D6 1.09843 0.00013 0.00000 0.00021 0.00021 1.09864 D7 3.07323 0.00000 -0.00000 0.00007 0.00007 3.07329 D8 -1.15230 0.00000 -0.00001 0.00006 0.00006 -1.15224 D9 0.95119 0.00000 -0.00001 0.00007 0.00006 0.95125 D10 0.94112 -0.00000 -0.00001 0.00001 0.00000 0.94112 D11 2.99877 -0.00000 -0.00001 0.00000 -0.00001 2.99876 D12 -1.18092 -0.00000 -0.00002 0.00001 -0.00000 -1.18092 D13 -1.88496 0.00116 -0.00000 0.00000 0.00000 -1.88496 D14 0.22072 0.00054 0.00005 -0.00006 -0.00001 0.22071 D15 2.29937 0.00053 0.00005 -0.00005 0.00000 2.29937 D16 0.19139 0.00058 0.00006 -0.00001 0.00005 0.19144 D17 2.29707 -0.00004 0.00010 -0.00007 0.00004 2.29711 D18 -1.90747 -0.00005 0.00011 -0.00006 0.00005 -1.90742 D19 2.21387 0.00057 0.00007 -0.00007 0.00000 2.21387 D20 -1.96363 -0.00005 0.00011 -0.00013 -0.00001 -1.96365 D21 0.11501 -0.00005 0.00012 -0.00012 0.00001 0.11501 D22 3.02830 -0.00027 -0.00005 -0.00019 -0.00023 3.02807 D23 0.93440 0.00013 -0.00009 -0.00017 -0.00026 0.93415 D24 -1.14844 0.00013 -0.00011 -0.00014 -0.00025 -1.14869 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-6.229557D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4613 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4579 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0149 -DE/DX = 0.0 ! ! R4 R(2,3) 1.529 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1035 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4303 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0962 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9629 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0928 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1028 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.0629 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4056 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.3541 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.1024 -DE/DX = 0.0 ! ! A5 A(1,2,13) 108.2782 -DE/DX = -0.0005 ! ! A6 A(1,2,14) 111.9511 -DE/DX = 0.0004 ! ! A7 A(3,2,13) 107.634 -DE/DX = 0.0 ! ! A8 A(3,2,14) 109.871 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.7524 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.6078 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.3862 -DE/DX = -0.0001 ! ! A12 A(2,3,12) 110.3704 -DE/DX = 0.0001 ! ! A13 A(4,3,11) 110.4744 -DE/DX = -0.0005 ! ! A14 A(4,3,12) 109.6692 -DE/DX = 0.0005 ! ! A15 A(11,3,12) 108.3303 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.9278 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5956 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.3511 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.9307 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.7418 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.358 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.672 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 176.8017 -DE/DX = -0.0002 ! ! D2 D(6,1,2,13) 58.216 -DE/DX = 0.0001 ! ! D3 D(6,1,2,14) -59.1969 -DE/DX = 0.0001 ! ! D4 D(10,1,2,3) -61.0662 -DE/DX = -0.0002 ! ! D5 D(10,1,2,13) -179.6519 -DE/DX = 0.0001 ! ! D6 D(10,1,2,14) 62.9352 -DE/DX = 0.0001 ! ! D7 D(2,1,6,7) 176.0829 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -66.022 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.4992 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 53.922 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 171.8171 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -67.6617 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -108.0001 -DE/DX = 0.0012 ! ! D14 D(1,2,3,11) 12.6465 -DE/DX = 0.0005 ! ! D15 D(1,2,3,12) 131.7439 -DE/DX = 0.0005 ! ! D16 D(13,2,3,4) 10.9657 -DE/DX = 0.0006 ! ! D17 D(13,2,3,11) 131.6124 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) -109.2902 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) 126.8454 -DE/DX = 0.0006 ! ! D20 D(14,2,3,11) -112.508 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) 6.5894 -DE/DX = -0.0001 ! ! D22 D(2,3,4,5) 173.5089 -DE/DX = -0.0003 ! ! D23 D(11,3,4,5) 53.5373 -DE/DX = 0.0001 ! ! D24 D(12,3,4,5) -65.8009 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02089703 RMS(Int)= 0.01632644 Iteration 2 RMS(Cart)= 0.00038561 RMS(Int)= 0.01632452 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.01632452 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.01632452 Iteration 1 RMS(Cart)= 0.01326970 RMS(Int)= 0.01040394 Iteration 2 RMS(Cart)= 0.00844090 RMS(Int)= 0.01154321 Iteration 3 RMS(Cart)= 0.00537334 RMS(Int)= 0.01323990 Iteration 4 RMS(Cart)= 0.00342254 RMS(Int)= 0.01458473 Iteration 5 RMS(Cart)= 0.00218086 RMS(Int)= 0.01552051 Iteration 6 RMS(Cart)= 0.00139003 RMS(Int)= 0.01614321 Iteration 7 RMS(Cart)= 0.00088614 RMS(Int)= 0.01654958 Iteration 8 RMS(Cart)= 0.00056497 RMS(Int)= 0.01681221 Iteration 9 RMS(Cart)= 0.00036024 RMS(Int)= 0.01698103 Iteration 10 RMS(Cart)= 0.00022970 RMS(Int)= 0.01708922 Iteration 11 RMS(Cart)= 0.00014647 RMS(Int)= 0.01715842 Iteration 12 RMS(Cart)= 0.00009340 RMS(Int)= 0.01720264 Iteration 13 RMS(Cart)= 0.00005956 RMS(Int)= 0.01723087 Iteration 14 RMS(Cart)= 0.00003798 RMS(Int)= 0.01724889 Iteration 15 RMS(Cart)= 0.00002422 RMS(Int)= 0.01726038 Iteration 16 RMS(Cart)= 0.00001545 RMS(Int)= 0.01726772 Iteration 17 RMS(Cart)= 0.00000985 RMS(Int)= 0.01727239 Iteration 18 RMS(Cart)= 0.00000628 RMS(Int)= 0.01727538 Iteration 19 RMS(Cart)= 0.00000401 RMS(Int)= 0.01727728 Iteration 20 RMS(Cart)= 0.00000255 RMS(Int)= 0.01727849 Iteration 21 RMS(Cart)= 0.00000163 RMS(Int)= 0.01727927 Iteration 22 RMS(Cart)= 0.00000104 RMS(Int)= 0.01727976 Iteration 23 RMS(Cart)= 0.00000066 RMS(Int)= 0.01728007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.303368 -0.633435 0.323854 2 6 0 0.382109 0.553851 0.830169 3 6 0 1.728709 0.211319 1.468359 4 8 0 1.560901 0.156081 2.888336 5 1 0 2.367254 -0.189750 3.285039 6 6 0 -1.639733 -0.348257 -0.184243 7 1 0 -2.071041 -1.256078 -0.609623 8 1 0 -2.280888 -0.030274 0.641704 9 1 0 -1.666894 0.442362 -0.952772 10 1 0 0.253213 -1.056048 -0.412209 11 1 0 2.022949 -0.793670 1.144144 12 1 0 2.506468 0.917049 1.153244 13 1 0 -0.266525 0.932259 1.623965 14 1 0 0.506647 1.373047 0.101377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461466 0.000000 3 C 2.480491 1.529034 0.000000 4 O 3.267324 2.404958 1.430925 0.000000 5 H 4.012193 3.243475 1.966957 0.962900 0.000000 6 C 1.457862 2.435298 3.793497 4.465328 5.302545 7 H 2.093737 3.371467 4.572676 5.236499 6.000326 8 H 2.091750 2.732814 4.101048 4.454372 5.349568 9 H 2.155531 2.718404 4.176766 5.025408 5.884977 10 H 1.014974 2.037620 2.705521 3.751387 4.346181 11 H 2.471902 2.146334 1.096218 2.039049 2.250933 12 H 3.314675 2.179264 1.096477 2.117479 2.406020 13 H 2.035447 1.092717 2.127188 2.353843 3.309813 14 H 2.175222 1.103507 2.170642 3.218634 4.004984 6 7 8 9 10 6 C 0.000000 7 H 1.091382 0.000000 8 H 1.092877 1.764214 0.000000 9 H 1.102929 1.779265 1.772773 0.000000 10 H 2.033760 2.341184 2.929951 2.494844 0.000000 11 H 3.921510 4.477754 4.399799 4.420381 2.371296 12 H 4.536613 5.365051 4.906921 4.698678 3.379484 13 H 2.606729 3.610265 2.439049 2.973315 2.893008 14 H 2.766118 3.749972 3.167272 2.588761 2.495697 11 12 13 14 11 H 0.000000 12 H 1.777760 0.000000 13 H 2.907018 2.812704 0.000000 14 H 2.842744 2.305134 1.763622 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.7831984 2.2443109 2.1855638 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.6437128627 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.02D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.005048 0.017187 -0.006274 Rot= 0.999975 -0.006553 0.000107 -0.002503 Ang= -0.80 deg. 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) = -249.773227355 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003639618 0.001361478 -0.005084272 2 6 -0.003308071 -0.000574414 0.009117902 3 6 -0.003686542 -0.012046477 -0.000587556 4 8 0.001611586 0.006714433 0.000342032 5 1 -0.000085749 0.000032196 -0.000178038 6 6 -0.000252816 0.000286732 -0.000340100 7 1 0.000079609 0.000018166 0.000077840 8 1 -0.000003775 0.000022929 0.000074674 9 1 -0.000142056 -0.000272360 0.000160031 10 1 -0.000273211 -0.000688719 -0.000616414 11 1 0.002041205 0.001450600 -0.005534583 12 1 -0.000724482 0.002023817 0.004877013 13 1 0.002457713 0.005118224 0.001024406 14 1 -0.001353031 -0.003446607 -0.003332937 ------------------------------------------------------------------- Cartesian Forces: Max 0.012046477 RMS 0.003334499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006021383 RMS 0.001851423 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 30 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.00340 0.00351 0.01669 0.02326 Eigenvalues --- 0.04834 0.05134 0.05998 0.07091 0.07670 Eigenvalues --- 0.08569 0.10744 0.11453 0.12067 0.14509 Eigenvalues --- 0.15035 0.16142 0.16673 0.17354 0.20244 Eigenvalues --- 0.23685 0.26031 0.29866 0.31795 0.32868 Eigenvalues --- 0.33352 0.34183 0.34636 0.34827 0.35133 Eigenvalues --- 0.36114 0.37759 0.39648 0.45714 0.55374 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.96190370D-03 EMin= 1.98431284D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03685765 RMS(Int)= 0.00145449 Iteration 2 RMS(Cart)= 0.00142523 RMS(Int)= 0.00036518 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00036518 Iteration 1 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000505 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000556 Iteration 5 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76177 -0.00004 0.00000 -0.00194 -0.00194 2.75983 R2 2.75496 0.00031 0.00000 -0.00032 -0.00032 2.75464 R3 1.91802 0.00058 0.00000 -0.00024 -0.00024 1.91778 R4 2.88946 -0.00079 0.00000 -0.00396 -0.00396 2.88549 R5 2.06494 0.00106 0.00000 0.00106 0.00106 2.06599 R6 2.08533 -0.00051 0.00000 0.00054 0.00054 2.08587 R7 2.70406 -0.00028 0.00000 -0.00249 -0.00249 2.70157 R8 2.07155 0.00085 0.00000 0.00088 0.00088 2.07244 R9 2.07204 -0.00061 0.00000 -0.00010 -0.00010 2.07194 R10 1.81962 -0.00016 0.00000 -0.00066 -0.00066 1.81896 R11 2.06241 -0.00008 0.00000 -0.00014 -0.00014 2.06227 R12 2.06524 0.00007 0.00000 -0.00013 -0.00013 2.06511 R13 2.08423 -0.00030 0.00000 -0.00004 -0.00004 2.08419 A1 1.97335 -0.00007 0.00000 0.00207 0.00206 1.97542 A2 1.90954 0.00064 0.00000 -0.00053 -0.00054 1.90900 A3 1.90855 -0.00034 0.00000 0.00178 0.00177 1.91032 A4 1.95593 -0.00022 0.00000 0.00249 0.00172 1.95765 A5 1.82822 0.00480 0.00000 0.05728 0.05727 1.88549 A6 2.01221 -0.00444 0.00000 -0.05093 -0.05096 1.96125 A7 1.87250 -0.00191 0.00000 0.00415 0.00344 1.87594 A8 1.92044 0.00234 0.00000 -0.00426 -0.00504 1.91540 A9 1.86469 -0.00039 0.00000 -0.00199 -0.00128 1.86341 A10 1.89606 0.00006 0.00000 0.00255 0.00162 1.89768 A11 1.89475 -0.00076 0.00000 0.01515 0.01443 1.90918 A12 1.93966 0.00079 0.00000 -0.01401 -0.01469 1.92497 A13 1.86459 0.00492 0.00000 0.05932 0.05893 1.92352 A14 1.97493 -0.00451 0.00000 -0.05466 -0.05498 1.91995 A15 1.89091 -0.00023 0.00000 -0.00291 -0.00228 1.88863 A16 1.90127 -0.00023 0.00000 0.00218 0.00218 1.90345 A17 1.91281 -0.00016 0.00000 0.00019 0.00019 1.91300 A18 1.90847 -0.00009 0.00000 0.00035 0.00035 1.90882 A19 1.98849 0.00028 0.00000 0.00006 0.00006 1.98854 A20 1.88046 0.00004 0.00000 -0.00033 -0.00033 1.88013 A21 1.89120 -0.00005 0.00000 -0.00047 -0.00047 1.89073 A22 1.87926 -0.00004 0.00000 0.00017 0.00017 1.87944 D1 3.05399 0.00027 0.00000 0.01398 0.01395 3.06794 D2 1.02952 -0.00014 0.00000 -0.02535 -0.02592 1.00359 D3 -1.01444 -0.00047 0.00000 -0.03364 -0.03303 -1.04747 D4 -1.09757 0.00024 0.00000 0.01729 0.01725 -1.08032 D5 -3.12205 -0.00016 0.00000 -0.02204 -0.02262 3.13851 D6 1.11718 -0.00049 0.00000 -0.03034 -0.02973 1.08745 D7 3.07329 0.00033 0.00000 -0.00049 -0.00049 3.07281 D8 -1.15225 0.00024 0.00000 -0.00057 -0.00057 -1.15282 D9 0.95125 0.00031 0.00000 -0.00007 -0.00006 0.95118 D10 0.94112 -0.00019 0.00000 -0.00250 -0.00250 0.93862 D11 2.99876 -0.00029 0.00000 -0.00258 -0.00258 2.99618 D12 -1.18092 -0.00021 0.00000 -0.00207 -0.00208 -1.18300 D13 -1.72788 -0.00602 0.00000 0.00000 -0.00000 -1.72788 D14 0.29364 -0.00057 0.00000 0.07972 0.07984 0.37347 D15 2.37158 -0.00087 0.00000 0.07729 0.07717 2.44875 D16 0.26960 -0.00150 0.00000 0.07251 0.07252 0.34212 D17 2.29112 0.00395 0.00000 0.15224 0.15235 2.44348 D18 -1.91412 0.00366 0.00000 0.14980 0.14969 -1.76444 D19 2.29199 -0.00180 0.00000 0.07023 0.07026 2.36225 D20 -1.96968 0.00365 0.00000 0.14995 0.15010 -1.81958 D21 0.10826 0.00336 0.00000 0.14752 0.14743 0.25570 D22 2.99157 0.00127 0.00000 0.00785 0.00786 2.99943 D23 0.95064 -0.00049 0.00000 -0.04277 -0.04368 0.90696 D24 -1.12876 -0.00080 0.00000 -0.04626 -0.04535 -1.17411 Item Value Threshold Converged? Maximum Force 0.003725 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.109972 0.001800 NO RMS Displacement 0.036806 0.001200 NO Predicted change in Energy=-1.678874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.314133 -0.638200 0.333720 2 6 0 0.376224 0.544019 0.842298 3 6 0 1.723293 0.197938 1.472509 4 8 0 1.563852 0.136700 2.891877 5 1 0 2.373565 -0.204704 3.284700 6 6 0 -1.645038 -0.346917 -0.184659 7 1 0 -2.078294 -1.253132 -0.611289 8 1 0 -2.290731 -0.023766 0.635635 9 1 0 -1.662312 0.441874 -0.955318 10 1 0 0.246074 -1.067616 -0.395445 11 1 0 2.067332 -0.769725 1.087819 12 1 0 2.471208 0.955969 1.211438 13 1 0 -0.246449 0.990069 1.622406 14 1 0 0.515209 1.315945 0.065653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460440 0.000000 3 C 2.479329 1.526936 0.000000 4 O 3.266720 2.403569 1.429608 0.000000 5 H 4.014962 3.242728 1.966980 0.962550 0.000000 6 C 1.457694 2.435961 3.793248 4.471681 5.310917 7 H 2.093668 3.371546 4.571639 5.241090 6.008076 8 H 2.091799 2.734546 4.106325 4.469249 5.367117 9 H 2.155404 2.719832 4.173269 5.030127 5.889323 10 H 1.014846 2.036250 2.696860 3.740776 4.337545 11 H 2.501468 2.155470 1.096687 2.080799 2.288954 12 H 3.327144 2.166778 1.096424 2.078069 2.378048 13 H 2.077632 1.093276 2.128339 2.370018 3.324933 14 H 2.139708 1.103795 2.165329 3.236945 4.015984 6 7 8 9 10 6 C 0.000000 7 H 1.091307 0.000000 8 H 1.092807 1.763885 0.000000 9 H 1.102908 1.778888 1.772812 0.000000 10 H 2.034735 2.341728 2.930552 2.496789 0.000000 11 H 3.947108 4.506314 4.444507 4.421836 2.367655 12 H 4.537629 5.375912 4.895661 4.695223 3.410013 13 H 2.647464 3.657458 2.486095 2.991630 2.923760 14 H 2.737596 3.712770 3.161171 2.558902 2.442623 11 12 13 14 11 H 0.000000 12 H 1.776631 0.000000 13 H 2.955714 2.748767 0.000000 14 H 2.793552 2.295287 1.763462 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.8731337 2.2397576 2.1829457 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.6291901523 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.90D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.007282 -0.005753 0.007929 Rot= 0.999999 -0.001430 -0.000403 0.000680 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.774895670 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000266487 -0.000069334 0.000759629 2 6 0.000384470 -0.000088175 0.000031403 3 6 -0.000223260 0.000089783 0.000340789 4 8 -0.000528128 -0.000573615 -0.000185203 5 1 0.000138846 -0.000154482 -0.000077736 6 6 0.000078312 0.000014548 0.000036172 7 1 0.000029770 -0.000006748 0.000020800 8 1 -0.000000825 0.000002710 0.000001359 9 1 -0.000022865 0.000021778 -0.000001005 10 1 -0.000059491 -0.000028206 -0.000029842 11 1 0.000397422 0.000282581 -0.000556051 12 1 -0.000233738 0.000407552 0.000336467 13 1 0.000183424 0.000553050 -0.000259015 14 1 0.000122550 -0.000451443 -0.000417767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759629 RMS 0.000283307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742473 RMS 0.000230789 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 30 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.67D-03 DEPred=-1.68D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 1.9224D+00 1.0940D+00 Trust test= 9.94D-01 RLast= 3.65D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00340 0.00351 0.01669 0.02319 Eigenvalues --- 0.04817 0.05202 0.05897 0.07090 0.07667 Eigenvalues --- 0.08586 0.10717 0.11522 0.12112 0.14506 Eigenvalues --- 0.15019 0.16141 0.16672 0.17348 0.20316 Eigenvalues --- 0.23639 0.26048 0.29848 0.31814 0.32868 Eigenvalues --- 0.33355 0.34180 0.34634 0.34830 0.35136 Eigenvalues --- 0.36126 0.37775 0.39618 0.45716 0.55375 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.85885552D-05 EMin= 1.98825293D-03 Quartic linear search produced a step of 0.14688. Iteration 1 RMS(Cart)= 0.00911201 RMS(Int)= 0.00011368 Iteration 2 RMS(Cart)= 0.00009713 RMS(Int)= 0.00006501 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006501 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75983 -0.00011 -0.00028 0.00032 0.00004 2.75987 R2 2.75464 -0.00009 -0.00005 -0.00033 -0.00038 2.75427 R3 1.91778 0.00000 -0.00004 -0.00018 -0.00021 1.91757 R4 2.88549 -0.00047 -0.00058 -0.00137 -0.00195 2.88354 R5 2.06599 -0.00006 0.00016 -0.00096 -0.00080 2.06519 R6 2.08587 -0.00001 0.00008 0.00048 0.00056 2.08643 R7 2.70157 -0.00019 -0.00037 -0.00014 -0.00051 2.70106 R8 2.07244 0.00007 0.00013 -0.00034 -0.00021 2.07223 R9 2.07194 0.00004 -0.00001 0.00069 0.00068 2.07262 R10 1.81896 0.00014 -0.00010 0.00036 0.00027 1.81922 R11 2.06227 -0.00001 -0.00002 -0.00001 -0.00003 2.06224 R12 2.06511 0.00000 -0.00002 -0.00001 -0.00003 2.06508 R13 2.08419 0.00002 -0.00001 0.00020 0.00019 2.08438 A1 1.97542 -0.00009 0.00030 -0.00046 -0.00015 1.97526 A2 1.90900 0.00008 -0.00008 -0.00058 -0.00066 1.90834 A3 1.91032 -0.00000 0.00026 -0.00013 0.00013 1.91046 A4 1.95765 -0.00009 0.00025 -0.00007 0.00004 1.95769 A5 1.88549 -0.00015 0.00841 -0.00076 0.00764 1.89313 A6 1.96125 0.00018 -0.00748 -0.00019 -0.00770 1.95355 A7 1.87594 0.00008 0.00050 0.00517 0.00555 1.88148 A8 1.91540 0.00000 -0.00074 -0.00402 -0.00490 1.91050 A9 1.86341 -0.00002 -0.00019 0.00025 0.00019 1.86360 A10 1.89768 -0.00021 0.00024 0.00006 0.00012 1.89780 A11 1.90918 0.00006 0.00212 0.00280 0.00479 1.91397 A12 1.92497 -0.00011 -0.00216 -0.00394 -0.00621 1.91876 A13 1.92352 -0.00004 0.00866 -0.00011 0.00847 1.93199 A14 1.91995 0.00033 -0.00808 0.00174 -0.00640 1.91354 A15 1.88863 -0.00002 -0.00034 -0.00056 -0.00078 1.88785 A16 1.90345 -0.00025 0.00032 -0.00107 -0.00075 1.90271 A17 1.91300 -0.00005 0.00003 -0.00012 -0.00010 1.91290 A18 1.90882 -0.00000 0.00005 0.00008 0.00013 1.90895 A19 1.98854 0.00004 0.00001 -0.00003 -0.00002 1.98852 A20 1.88013 0.00001 -0.00005 -0.00002 -0.00007 1.88007 A21 1.89073 0.00002 -0.00007 0.00019 0.00012 1.89085 A22 1.87944 -0.00002 0.00003 -0.00010 -0.00007 1.87936 D1 3.06794 -0.00006 0.00205 0.00077 0.00282 3.07076 D2 1.00359 -0.00001 -0.00381 -0.00506 -0.00897 0.99462 D3 -1.04747 0.00001 -0.00485 -0.00477 -0.00952 -1.05699 D4 -1.08032 -0.00007 0.00253 -0.00013 0.00240 -1.07792 D5 3.13851 -0.00002 -0.00332 -0.00596 -0.00938 3.12913 D6 1.08745 0.00000 -0.00437 -0.00567 -0.00993 1.07752 D7 3.07281 0.00002 -0.00007 -0.00208 -0.00215 3.07066 D8 -1.15282 0.00001 -0.00008 -0.00212 -0.00221 -1.15503 D9 0.95118 0.00001 -0.00001 -0.00221 -0.00222 0.94896 D10 0.93862 -0.00001 -0.00037 -0.00093 -0.00129 0.93733 D11 2.99618 -0.00003 -0.00038 -0.00097 -0.00135 2.99483 D12 -1.18300 -0.00002 -0.00030 -0.00106 -0.00136 -1.18436 D13 -1.72788 0.00074 -0.00000 0.00000 0.00000 -1.72788 D14 0.37347 0.00060 0.01173 0.00159 0.01333 0.38681 D15 2.44875 0.00054 0.01133 0.00024 0.01155 2.46030 D16 0.34212 0.00056 0.01065 0.00232 0.01298 0.35510 D17 2.44348 0.00042 0.02238 0.00390 0.02631 2.46979 D18 -1.76444 0.00036 0.02199 0.00256 0.02453 -1.73991 D19 2.36225 0.00058 0.01032 0.00335 0.01367 2.37592 D20 -1.81958 0.00044 0.02205 0.00494 0.02701 -1.79257 D21 0.25570 0.00038 0.02166 0.00360 0.02522 0.28092 D22 2.99943 -0.00006 0.00115 -0.02861 -0.02745 2.97198 D23 0.90696 0.00002 -0.00642 -0.03201 -0.03858 0.86838 D24 -1.17411 -0.00013 -0.00666 -0.03235 -0.03886 -1.21297 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.038440 0.001800 NO RMS Displacement 0.009115 0.001200 NO Predicted change in Energy=-3.698807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.315135 -0.638788 0.337653 2 6 0 0.375656 0.544032 0.844297 3 6 0 1.722636 0.199042 1.472795 4 8 0 1.565111 0.139097 2.892163 5 1 0 2.366662 -0.225046 3.281638 6 6 0 -1.645031 -0.347413 -0.182700 7 1 0 -2.077737 -1.253689 -0.609717 8 1 0 -2.291995 -0.023978 0.636462 9 1 0 -1.660996 0.441313 -0.953597 10 1 0 0.245723 -1.069573 -0.390046 11 1 0 2.077158 -0.761963 1.081309 12 1 0 2.462674 0.966777 1.216161 13 1 0 -0.245743 1.003390 1.617070 14 1 0 0.520816 1.305256 0.057856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460460 0.000000 3 C 2.478511 1.525904 0.000000 4 O 3.265877 2.402609 1.429340 0.000000 5 H 4.003781 3.239786 1.966350 0.962691 0.000000 6 C 1.457495 2.435688 3.792157 4.471743 5.301914 7 H 2.093414 3.371217 4.570571 5.241504 5.996118 8 H 2.091711 2.735360 4.106879 4.471247 5.361014 9 H 2.155293 2.718626 4.170736 5.028814 5.882455 10 H 1.014733 2.035733 2.694593 3.738257 4.323525 11 H 2.508239 2.157986 1.096575 2.086455 2.283317 12 H 3.326535 2.161628 1.096783 2.073561 2.386599 13 H 2.082900 1.092852 2.131269 2.377405 3.332341 14 H 2.134574 1.104094 2.161049 3.237866 4.017679 6 7 8 9 10 6 C 0.000000 7 H 1.091291 0.000000 8 H 1.092794 1.763819 0.000000 9 H 1.103008 1.779033 1.772835 0.000000 10 H 2.034566 2.341073 2.930359 2.497187 0.000000 11 H 3.952754 4.512707 4.453315 4.422953 2.369317 12 H 4.533999 5.373977 4.891270 4.689202 3.411963 13 H 2.649877 3.661857 2.490828 2.987843 2.926984 14 H 2.734972 3.707604 3.164419 2.555335 2.432304 11 12 13 14 11 H 0.000000 12 H 1.776329 0.000000 13 H 2.966375 2.738173 0.000000 14 H 2.782634 2.286275 1.763486 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.8712933 2.2405980 2.1840808 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.6552048462 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.94D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000756 -0.000610 0.002287 Rot= 1.000000 0.000339 -0.000153 0.000004 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.774932798 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000879671 -0.000206948 0.001668699 2 6 0.001077988 -0.000354598 -0.002404179 3 6 0.000181318 0.002401909 0.000773179 4 8 -0.000331093 -0.001852382 -0.000092405 5 1 -0.000031361 -0.000003809 0.000018905 6 6 0.000014371 -0.000020362 0.000004197 7 1 -0.000007590 0.000002171 -0.000002988 8 1 -0.000007385 0.000003854 -0.000001995 9 1 -0.000009003 0.000001740 -0.000003255 10 1 -0.000003013 -0.000003215 0.000000956 11 1 -0.000026746 0.000022002 -0.000015656 12 1 0.000009574 -0.000009434 0.000016859 13 1 0.000006391 0.000013697 0.000021617 14 1 0.000006219 0.000005375 0.000016066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002404179 RMS 0.000700741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001765851 RMS 0.000382380 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 30 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.71D-05 DEPred=-3.70D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.85D-02 DXNew= 1.9224D+00 2.6536D-01 Trust test= 1.00D+00 RLast= 8.85D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00194 0.00340 0.00351 0.01694 0.02317 Eigenvalues --- 0.04810 0.05215 0.05880 0.07090 0.07666 Eigenvalues --- 0.08597 0.10704 0.11525 0.12107 0.14509 Eigenvalues --- 0.15017 0.16157 0.16673 0.17350 0.20315 Eigenvalues --- 0.23635 0.26078 0.29838 0.31821 0.32893 Eigenvalues --- 0.33369 0.34183 0.34641 0.34841 0.35136 Eigenvalues --- 0.36126 0.37819 0.39666 0.45717 0.55377 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.81411680D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06096 -0.06096 Iteration 1 RMS(Cart)= 0.00087580 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75987 0.00002 0.00000 -0.00001 -0.00001 2.75986 R2 2.75427 0.00001 -0.00002 0.00004 0.00002 2.75428 R3 1.91757 -0.00000 -0.00001 0.00001 -0.00000 1.91756 R4 2.88354 -0.00001 -0.00012 -0.00001 -0.00013 2.88341 R5 2.06519 0.00002 -0.00005 0.00012 0.00007 2.06526 R6 2.08643 -0.00001 0.00003 -0.00005 -0.00002 2.08642 R7 2.70106 0.00004 -0.00003 0.00011 0.00007 2.70114 R8 2.07223 -0.00002 -0.00001 -0.00005 -0.00006 2.07216 R9 2.07262 -0.00000 0.00004 -0.00004 0.00000 2.07262 R10 1.81922 -0.00002 0.00002 -0.00007 -0.00005 1.81917 R11 2.06224 0.00000 -0.00000 0.00001 0.00000 2.06224 R12 2.06508 0.00000 -0.00000 0.00001 0.00001 2.06509 R13 2.08438 0.00000 0.00001 -0.00000 0.00001 2.08439 A1 1.97526 0.00003 -0.00001 0.00013 0.00012 1.97538 A2 1.90834 -0.00000 -0.00004 0.00010 0.00006 1.90841 A3 1.91046 -0.00001 0.00001 0.00002 0.00003 1.91048 A4 1.95769 0.00008 0.00000 0.00040 0.00040 1.95809 A5 1.89313 -0.00070 0.00047 -0.00042 0.00004 1.89317 A6 1.95355 0.00065 -0.00047 0.00054 0.00006 1.95361 A7 1.88148 -0.00010 0.00034 -0.00063 -0.00029 1.88119 A8 1.91050 0.00001 -0.00030 0.00018 -0.00012 1.91038 A9 1.86360 0.00002 0.00001 -0.00015 -0.00013 1.86346 A10 1.89780 0.00008 0.00001 0.00028 0.00029 1.89809 A11 1.91397 -0.00022 0.00029 -0.00066 -0.00037 1.91361 A12 1.91876 0.00017 -0.00038 0.00060 0.00022 1.91898 A13 1.93199 -0.00070 0.00052 -0.00039 0.00013 1.93212 A14 1.91354 0.00066 -0.00039 0.00018 -0.00021 1.91333 A15 1.88785 0.00001 -0.00005 -0.00002 -0.00006 1.88779 A16 1.90271 0.00005 -0.00005 0.00029 0.00025 1.90295 A17 1.91290 0.00001 -0.00001 0.00003 0.00003 1.91293 A18 1.90895 0.00001 0.00001 0.00004 0.00004 1.90899 A19 1.98852 0.00001 -0.00000 0.00007 0.00007 1.98859 A20 1.88007 -0.00001 -0.00000 -0.00003 -0.00004 1.88003 A21 1.89085 -0.00001 0.00001 -0.00007 -0.00006 1.89079 A22 1.87936 -0.00001 -0.00000 -0.00005 -0.00006 1.87931 D1 3.07076 -0.00037 0.00017 -0.00079 -0.00061 3.07015 D2 0.99462 0.00016 -0.00055 0.00002 -0.00053 0.99410 D3 -1.05699 0.00020 -0.00058 0.00015 -0.00042 -1.05741 D4 -1.07792 -0.00036 0.00015 -0.00060 -0.00045 -1.07837 D5 3.12913 0.00017 -0.00057 0.00021 -0.00036 3.12877 D6 1.07752 0.00020 -0.00061 0.00034 -0.00026 1.07726 D7 3.07066 0.00000 -0.00013 0.00026 0.00013 3.07079 D8 -1.15503 0.00000 -0.00013 0.00026 0.00013 -1.15490 D9 0.94896 0.00000 -0.00014 0.00027 0.00014 0.94910 D10 0.93733 -0.00000 -0.00008 0.00002 -0.00005 0.93728 D11 2.99483 -0.00000 -0.00008 0.00003 -0.00006 2.99477 D12 -1.18436 -0.00000 -0.00008 0.00004 -0.00005 -1.18441 D13 -1.72788 0.00177 0.00000 0.00000 0.00000 -1.72788 D14 0.38681 0.00083 0.00081 -0.00070 0.00011 0.38692 D15 2.46030 0.00081 0.00070 -0.00075 -0.00005 2.46025 D16 0.35510 0.00089 0.00079 -0.00069 0.00010 0.35520 D17 2.46979 -0.00005 0.00160 -0.00139 0.00022 2.47000 D18 -1.73991 -0.00007 0.00150 -0.00144 0.00005 -1.73986 D19 2.37592 0.00086 0.00083 -0.00111 -0.00028 2.37565 D20 -1.79257 -0.00008 0.00165 -0.00181 -0.00016 -1.79274 D21 0.28092 -0.00009 0.00154 -0.00187 -0.00033 0.28059 D22 2.97198 -0.00044 -0.00167 -0.00304 -0.00472 2.96726 D23 0.86838 0.00020 -0.00235 -0.00218 -0.00453 0.86385 D24 -1.21297 0.00021 -0.00237 -0.00203 -0.00440 -1.21737 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004691 0.001800 NO RMS Displacement 0.000876 0.001200 YES Predicted change in Energy=-1.463213D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.314951 -0.638732 0.337478 2 6 0 0.375925 0.544110 0.843945 3 6 0 1.722784 0.199684 1.472850 4 8 0 1.565358 0.140213 2.892289 5 1 0 2.365262 -0.227529 3.281701 6 6 0 -1.645069 -0.347590 -0.182464 7 1 0 -2.077827 -1.253961 -0.609233 8 1 0 -2.291838 -0.024133 0.636850 9 1 0 -1.661473 0.441031 -0.953465 10 1 0 0.245722 -1.069580 -0.390324 11 1 0 2.077307 -0.761354 1.081546 12 1 0 2.462899 0.967318 1.216135 13 1 0 -0.245485 1.003743 1.616597 14 1 0 0.521186 1.305236 0.057439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460457 0.000000 3 C 2.478785 1.525837 0.000000 4 O 3.266401 2.402831 1.429380 0.000000 5 H 4.002634 3.239682 1.966528 0.962664 0.000000 6 C 1.457504 2.435787 3.792361 4.472012 5.300717 7 H 2.093442 3.371303 4.570863 5.241867 5.994494 8 H 2.091755 2.735462 4.106845 4.471239 5.359588 9 H 2.155352 2.718878 4.171144 5.029190 5.882023 10 H 1.014731 2.035772 2.695211 3.739062 4.322646 11 H 2.508301 2.157636 1.096541 2.086554 2.282229 12 H 3.326844 2.161734 1.096784 2.073445 2.388254 13 H 2.082954 1.092888 2.131022 2.377441 3.332357 14 H 2.134610 1.104085 2.160895 3.237892 4.018190 6 7 8 9 10 6 C 0.000000 7 H 1.091293 0.000000 8 H 1.092800 1.763803 0.000000 9 H 1.103012 1.779001 1.772806 0.000000 10 H 2.034592 2.341110 2.930403 2.497292 0.000000 11 H 3.952847 4.512929 4.453165 4.423288 2.369833 12 H 4.534365 5.374406 4.891429 4.689839 3.412557 13 H 2.649821 3.661833 2.490782 2.987789 2.927061 14 H 2.735333 3.707938 3.164814 2.555930 2.432308 11 12 13 14 11 H 0.000000 12 H 1.776261 0.000000 13 H 2.966009 2.738073 0.000000 14 H 2.782284 2.286267 1.763422 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.8688468 2.2403803 2.1838122 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.6500805156 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.95D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000202 0.000038 -0.000024 Rot= 1.000000 0.000107 -0.000002 -0.000020 Ang= 0.01 deg. 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) = -249.774932953 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000853332 -0.000221121 0.001693159 2 6 0.001024218 -0.000245502 -0.002356098 3 6 0.000235385 0.002331790 0.000767102 4 8 -0.000397437 -0.001860088 -0.000118661 5 1 -0.000005314 0.000000180 0.000006018 6 6 0.000011391 -0.000006400 0.000004168 7 1 -0.000000438 -0.000000707 -0.000000519 8 1 0.000000355 0.000000979 0.000000182 9 1 -0.000000139 0.000000879 -0.000000730 10 1 -0.000001591 -0.000000071 -0.000000678 11 1 0.000001491 0.000000598 0.000005026 12 1 -0.000008978 -0.000003605 0.000000130 13 1 -0.000007418 0.000001448 -0.000001942 14 1 0.000001807 0.000001620 0.000002843 ------------------------------------------------------------------- Cartesian Forces: Max 0.002356098 RMS 0.000690374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001769037 RMS 0.000382388 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 30 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.55D-07 DEPred=-1.46D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.03D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00178 0.00339 0.00351 0.01693 0.02311 Eigenvalues --- 0.04786 0.05219 0.05879 0.07090 0.07667 Eigenvalues --- 0.08656 0.10820 0.11657 0.12293 0.14674 Eigenvalues --- 0.15028 0.16059 0.16646 0.17349 0.20600 Eigenvalues --- 0.23356 0.25871 0.29957 0.31677 0.32705 Eigenvalues --- 0.33279 0.34210 0.34607 0.34773 0.35151 Eigenvalues --- 0.36125 0.37413 0.40046 0.45716 0.55384 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.42948286D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13949 -0.13834 -0.00116 Iteration 1 RMS(Cart)= 0.00014741 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75986 -0.00001 -0.00000 -0.00001 -0.00001 2.75985 R2 2.75428 -0.00001 0.00000 -0.00003 -0.00003 2.75425 R3 1.91756 -0.00000 -0.00000 0.00000 -0.00000 1.91756 R4 2.88341 0.00001 -0.00002 0.00005 0.00003 2.88344 R5 2.06526 0.00000 0.00001 0.00000 0.00001 2.06527 R6 2.08642 -0.00000 -0.00000 0.00000 0.00000 2.08642 R7 2.70114 0.00001 0.00001 0.00002 0.00003 2.70116 R8 2.07216 -0.00000 -0.00001 -0.00000 -0.00001 2.07215 R9 2.07262 -0.00001 0.00000 -0.00003 -0.00002 2.07260 R10 1.81917 -0.00000 -0.00001 -0.00000 -0.00001 1.81916 R11 2.06224 0.00000 0.00000 0.00000 0.00000 2.06225 R12 2.06509 0.00000 0.00000 -0.00000 0.00000 2.06509 R13 2.08439 0.00000 0.00000 0.00000 0.00000 2.08439 A1 1.97538 0.00000 0.00002 0.00001 0.00002 1.97540 A2 1.90841 0.00000 0.00001 0.00000 0.00001 1.90842 A3 1.91048 -0.00000 0.00000 -0.00001 -0.00001 1.91048 A4 1.95809 -0.00001 0.00006 -0.00008 -0.00002 1.95806 A5 1.89317 -0.00069 0.00001 -0.00004 -0.00002 1.89314 A6 1.95361 0.00067 0.00000 0.00004 0.00004 1.95365 A7 1.88119 -0.00005 -0.00003 0.00010 0.00007 1.88126 A8 1.91038 0.00004 -0.00002 -0.00001 -0.00003 1.91034 A9 1.86346 0.00001 -0.00002 -0.00001 -0.00003 1.86343 A10 1.89809 0.00002 0.00004 0.00006 0.00010 1.89819 A11 1.91361 -0.00016 -0.00005 0.00007 0.00002 1.91363 A12 1.91898 0.00015 0.00002 -0.00009 -0.00006 1.91892 A13 1.93212 -0.00071 0.00003 -0.00007 -0.00004 1.93208 A14 1.91333 0.00069 -0.00004 0.00002 -0.00002 1.91331 A15 1.88779 0.00000 -0.00001 0.00000 -0.00001 1.88778 A16 1.90295 0.00001 0.00003 0.00005 0.00008 1.90303 A17 1.91293 0.00000 0.00000 0.00001 0.00001 1.91294 A18 1.90899 -0.00000 0.00001 -0.00001 -0.00001 1.90899 A19 1.98859 -0.00000 0.00001 -0.00001 0.00000 1.98859 A20 1.88003 0.00000 -0.00001 0.00001 0.00001 1.88004 A21 1.89079 -0.00000 -0.00001 0.00001 -0.00000 1.89079 A22 1.87931 -0.00000 -0.00001 0.00000 -0.00001 1.87930 D1 3.07015 -0.00036 -0.00008 -0.00001 -0.00009 3.07006 D2 0.99410 0.00016 -0.00008 -0.00006 -0.00015 0.99395 D3 -1.05741 0.00019 -0.00007 -0.00005 -0.00012 -1.05754 D4 -1.07837 -0.00036 -0.00006 -0.00002 -0.00008 -1.07845 D5 3.12877 0.00016 -0.00006 -0.00008 -0.00014 3.12863 D6 1.07726 0.00019 -0.00005 -0.00006 -0.00011 1.07715 D7 3.07079 0.00000 0.00002 0.00005 0.00007 3.07085 D8 -1.15490 0.00000 0.00002 0.00006 0.00007 -1.15483 D9 0.94910 0.00000 0.00002 0.00005 0.00006 0.94916 D10 0.93728 -0.00000 -0.00001 0.00005 0.00004 0.93732 D11 2.99477 0.00000 -0.00001 0.00006 0.00005 2.99482 D12 -1.18441 -0.00000 -0.00001 0.00005 0.00004 -1.18437 D13 -1.72788 0.00177 0.00000 0.00000 0.00000 -1.72788 D14 0.38692 0.00082 0.00003 -0.00000 0.00003 0.38695 D15 2.46025 0.00082 0.00001 -0.00001 -0.00001 2.46024 D16 0.35520 0.00088 0.00003 -0.00003 0.00000 0.35520 D17 2.47000 -0.00007 0.00006 -0.00003 0.00003 2.47003 D18 -1.73986 -0.00007 0.00004 -0.00004 -0.00001 -1.73986 D19 2.37565 0.00088 -0.00002 0.00001 -0.00001 2.37563 D20 -1.79274 -0.00007 0.00001 0.00000 0.00001 -1.79272 D21 0.28059 -0.00007 -0.00002 -0.00000 -0.00002 0.28057 D22 2.96726 -0.00041 -0.00069 0.00004 -0.00064 2.96661 D23 0.86385 0.00020 -0.00068 -0.00004 -0.00071 0.86313 D24 -1.21737 0.00020 -0.00066 -0.00001 -0.00067 -1.21803 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000821 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.187656D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4605 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4575 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0147 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5258 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1041 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4294 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0965 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0968 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9627 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0928 -DE/DX = 0.0 ! ! R13 R(6,9) 1.103 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.181 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.3436 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.4627 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.1901 -DE/DX = 0.0 ! ! A5 A(1,2,13) 108.4706 -DE/DX = -0.0007 ! ! A6 A(1,2,14) 111.9336 -DE/DX = 0.0007 ! ! A7 A(3,2,13) 107.7844 -DE/DX = -0.0001 ! ! A8 A(3,2,14) 109.4565 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.7685 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.7524 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.6417 -DE/DX = -0.0002 ! ! A12 A(2,3,12) 109.9495 -DE/DX = 0.0001 ! ! A13 A(4,3,11) 110.7024 -DE/DX = -0.0007 ! ! A14 A(4,3,12) 109.6257 -DE/DX = 0.0007 ! ! A15 A(11,3,12) 108.1623 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.0311 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.6028 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.3773 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.9379 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.7179 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3346 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.6763 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 175.9066 -DE/DX = -0.0004 ! ! D2 D(6,1,2,13) 56.9577 -DE/DX = 0.0002 ! ! D3 D(6,1,2,14) -60.5854 -DE/DX = 0.0002 ! ! D4 D(10,1,2,3) -61.7859 -DE/DX = -0.0004 ! ! D5 D(10,1,2,13) 179.2653 -DE/DX = 0.0002 ! ! D6 D(10,1,2,14) 61.7222 -DE/DX = 0.0002 ! ! D7 D(2,1,6,7) 175.9431 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -66.1711 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.3794 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 53.7019 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 171.5878 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -67.8617 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -99.0001 -DE/DX = 0.0018 ! ! D14 D(1,2,3,11) 22.1691 -DE/DX = 0.0008 ! ! D15 D(1,2,3,12) 140.9618 -DE/DX = 0.0008 ! ! D16 D(13,2,3,4) 20.3516 -DE/DX = 0.0009 ! ! D17 D(13,2,3,11) 141.5208 -DE/DX = -0.0001 ! ! D18 D(13,2,3,12) -99.6865 -DE/DX = -0.0001 ! ! D19 D(14,2,3,4) 136.1146 -DE/DX = 0.0009 ! ! D20 D(14,2,3,11) -102.7163 -DE/DX = -0.0001 ! ! D21 D(14,2,3,12) 16.0765 -DE/DX = -0.0001 ! ! D22 D(2,3,4,5) 170.0113 -DE/DX = -0.0004 ! ! D23 D(11,3,4,5) 49.4948 -DE/DX = 0.0002 ! ! D24 D(12,3,4,5) -69.7499 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02060463 RMS(Int)= 0.01632654 Iteration 2 RMS(Cart)= 0.00039083 RMS(Int)= 0.01632465 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.01632465 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.01632465 Iteration 1 RMS(Cart)= 0.01307480 RMS(Int)= 0.01040421 Iteration 2 RMS(Cart)= 0.00831387 RMS(Int)= 0.01154294 Iteration 3 RMS(Cart)= 0.00529122 RMS(Int)= 0.01323961 Iteration 4 RMS(Cart)= 0.00336973 RMS(Int)= 0.01458465 Iteration 5 RMS(Cart)= 0.00214702 RMS(Int)= 0.01552065 Iteration 6 RMS(Cart)= 0.00136839 RMS(Int)= 0.01614353 Iteration 7 RMS(Cart)= 0.00087232 RMS(Int)= 0.01655004 Iteration 8 RMS(Cart)= 0.00055616 RMS(Int)= 0.01681277 Iteration 9 RMS(Cart)= 0.00035462 RMS(Int)= 0.01698166 Iteration 10 RMS(Cart)= 0.00022612 RMS(Int)= 0.01708989 Iteration 11 RMS(Cart)= 0.00014419 RMS(Int)= 0.01715913 Iteration 12 RMS(Cart)= 0.00009195 RMS(Int)= 0.01720336 Iteration 13 RMS(Cart)= 0.00005864 RMS(Int)= 0.01723161 Iteration 14 RMS(Cart)= 0.00003739 RMS(Int)= 0.01724964 Iteration 15 RMS(Cart)= 0.00002385 RMS(Int)= 0.01726114 Iteration 16 RMS(Cart)= 0.00001521 RMS(Int)= 0.01726847 Iteration 17 RMS(Cart)= 0.00000970 RMS(Int)= 0.01727315 Iteration 18 RMS(Cart)= 0.00000618 RMS(Int)= 0.01727614 Iteration 19 RMS(Cart)= 0.00000394 RMS(Int)= 0.01727804 Iteration 20 RMS(Cart)= 0.00000252 RMS(Int)= 0.01727926 Iteration 21 RMS(Cart)= 0.00000160 RMS(Int)= 0.01728003 Iteration 22 RMS(Cart)= 0.00000102 RMS(Int)= 0.01728052 Iteration 23 RMS(Cart)= 0.00000065 RMS(Int)= 0.01728084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.304122 -0.628340 0.356519 2 6 0 0.397742 0.572649 0.801835 3 6 0 1.731310 0.245776 1.467518 4 8 0 1.513572 0.064169 2.869115 5 1 0 2.301790 -0.325027 3.261544 6 6 0 -1.640060 -0.354620 -0.157920 7 1 0 -2.081784 -1.277001 -0.539014 8 1 0 -2.274578 0.006908 0.655126 9 1 0 -1.664012 0.399808 -0.962353 10 1 0 0.245167 -1.092781 -0.359290 11 1 0 2.099477 -0.708524 1.072326 12 1 0 2.476502 1.018886 1.243911 13 1 0 -0.250374 1.011618 1.564580 14 1 0 0.549170 1.344935 0.027446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460580 0.000000 3 C 2.478181 1.525905 0.000000 4 O 3.177534 2.403597 1.429988 0.000000 5 H 3.914326 3.237499 1.967179 0.962685 0.000000 6 C 1.457498 2.435897 3.790601 4.391323 5.218409 7 H 2.093519 3.371517 4.569979 5.132316 5.879305 8 H 2.091746 2.735485 4.094408 4.388064 5.277002 9 H 2.155415 2.719019 4.178064 4.988973 5.839032 10 H 1.014793 2.035963 2.708797 3.656499 4.234334 11 H 2.509202 2.147201 1.096545 2.041761 2.231743 12 H 3.351521 2.171590 1.096818 2.116603 2.430529 13 H 2.037587 1.092945 2.126737 2.389766 3.343629 14 H 2.174905 1.104098 2.163195 3.262747 4.039783 6 7 8 9 10 6 C 0.000000 7 H 1.091394 0.000000 8 H 1.092867 1.763962 0.000000 9 H 1.103109 1.779168 1.772964 0.000000 10 H 2.034579 2.341140 2.930438 2.497293 0.000000 11 H 3.952580 4.516915 4.451770 4.419521 2.373951 12 H 4.560453 5.406283 4.893213 4.732306 3.465292 13 H 2.600930 3.607900 2.435970 2.959404 2.894016 14 H 2.777693 3.757306 3.187139 2.602142 2.486854 11 12 13 14 11 H 0.000000 12 H 1.776382 0.000000 13 H 2.953473 2.745676 0.000000 14 H 2.777034 2.302326 1.764413 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.0968545 2.3068829 2.2230413 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.0767015568 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.18D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.005741 0.016817 -0.006775 Rot= 0.999977 -0.006446 -0.000035 -0.002239 Ang= -0.78 deg. 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) = -249.774104878 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003612910 0.001183722 -0.004606097 2 6 -0.003233728 -0.000248663 0.008640802 3 6 -0.003008094 -0.011555011 -0.001229334 4 8 0.001144446 0.006278862 0.000665929 5 1 -0.000106487 0.000138691 -0.000252021 6 6 -0.000213115 0.000307841 -0.000381946 7 1 0.000083091 0.000019319 0.000080636 8 1 -0.000001651 0.000017931 0.000073227 9 1 -0.000163944 -0.000263795 0.000167725 10 1 -0.000261736 -0.000764939 -0.000599659 11 1 0.002101831 0.001881369 -0.005262408 12 1 -0.001015535 0.001526126 0.004887226 13 1 0.002405016 0.005034742 0.000837281 14 1 -0.001343003 -0.003556195 -0.003021360 ------------------------------------------------------------------- Cartesian Forces: Max 0.011555011 RMS 0.003184613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005608366 RMS 0.001775917 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 31 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00178 0.00340 0.00351 0.01692 0.02311 Eigenvalues --- 0.04806 0.05155 0.05977 0.07090 0.07668 Eigenvalues --- 0.08648 0.10837 0.11639 0.12266 0.14671 Eigenvalues --- 0.15055 0.16067 0.16643 0.17350 0.20561 Eigenvalues --- 0.23400 0.25827 0.29975 0.31656 0.32705 Eigenvalues --- 0.33277 0.34209 0.34607 0.34773 0.35152 Eigenvalues --- 0.36117 0.37406 0.40086 0.45712 0.55385 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.82367260D-03 EMin= 1.78271429D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03634011 RMS(Int)= 0.00139844 Iteration 2 RMS(Cart)= 0.00139801 RMS(Int)= 0.00034870 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00034870 Iteration 1 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000308 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76010 -0.00027 0.00000 -0.00297 -0.00297 2.75713 R2 2.75427 0.00031 0.00000 -0.00073 -0.00073 2.75354 R3 1.91768 0.00063 0.00000 -0.00010 -0.00010 1.91758 R4 2.88354 -0.00092 0.00000 -0.00498 -0.00498 2.87857 R5 2.06537 0.00118 0.00000 0.00146 0.00146 2.06682 R6 2.08644 -0.00055 0.00000 0.00081 0.00081 2.08725 R7 2.70229 -0.00057 0.00000 -0.00350 -0.00350 2.69879 R8 2.07217 0.00097 0.00000 0.00140 0.00140 2.07357 R9 2.07269 -0.00061 0.00000 -0.00005 -0.00005 2.07264 R10 1.81921 -0.00025 0.00000 -0.00070 -0.00070 1.81851 R11 2.06244 -0.00008 0.00000 -0.00018 -0.00018 2.06226 R12 2.06522 0.00006 0.00000 -0.00004 -0.00004 2.06518 R13 2.08457 -0.00030 0.00000 0.00010 0.00010 2.08467 A1 1.97540 -0.00010 0.00000 0.00203 0.00203 1.97742 A2 1.90846 0.00067 0.00000 0.00072 0.00072 1.90917 A3 1.91041 -0.00035 0.00000 0.00201 0.00200 1.91241 A4 1.95717 -0.00027 0.00000 0.00229 0.00155 1.95873 A5 1.83182 0.00458 0.00000 0.05559 0.05558 1.88740 A6 2.01221 -0.00420 0.00000 -0.04894 -0.04899 1.96322 A7 1.87532 -0.00187 0.00000 0.00443 0.00375 1.87907 A8 1.91341 0.00227 0.00000 -0.00536 -0.00610 1.90731 A9 1.86489 -0.00037 0.00000 -0.00190 -0.00124 1.86365 A10 1.89835 0.00000 0.00000 0.00304 0.00213 1.90048 A11 1.89931 -0.00084 0.00000 0.01369 0.01297 1.91228 A12 1.93247 0.00079 0.00000 -0.01535 -0.01600 1.91647 A13 1.86904 0.00474 0.00000 0.05850 0.05813 1.92717 A14 1.97446 -0.00430 0.00000 -0.05274 -0.05306 1.92140 A15 1.88793 -0.00019 0.00000 -0.00247 -0.00187 1.88606 A16 1.90310 -0.00033 0.00000 0.00150 0.00150 1.90460 A17 1.91294 -0.00017 0.00000 0.00009 0.00009 1.91303 A18 1.90892 -0.00010 0.00000 0.00034 0.00034 1.90926 A19 1.98858 0.00032 0.00000 0.00064 0.00064 1.98922 A20 1.88007 0.00004 0.00000 -0.00048 -0.00048 1.87959 A21 1.89081 -0.00005 0.00000 -0.00047 -0.00047 1.89034 A22 1.87934 -0.00005 0.00000 -0.00021 -0.00021 1.87913 D1 3.03804 0.00023 0.00000 0.01721 0.01719 3.05523 D2 1.00750 -0.00009 0.00000 -0.02179 -0.02234 0.98516 D3 -1.03911 -0.00042 0.00000 -0.03003 -0.02946 -1.06857 D4 -1.11053 0.00020 0.00000 0.02171 0.02169 -1.08883 D5 -3.14107 -0.00012 0.00000 -0.01729 -0.01783 3.12428 D6 1.09551 -0.00045 0.00000 -0.02552 -0.02496 1.07055 D7 3.07085 0.00034 0.00000 0.00124 0.00124 3.07209 D8 -1.15483 0.00023 0.00000 0.00092 0.00092 -1.15391 D9 0.94916 0.00032 0.00000 0.00133 0.00133 0.95048 D10 0.93732 -0.00019 0.00000 -0.00255 -0.00255 0.93477 D11 2.99482 -0.00030 0.00000 -0.00287 -0.00288 2.99195 D12 -1.18437 -0.00021 0.00000 -0.00246 -0.00247 -1.18684 D13 -1.57080 -0.00561 0.00000 0.00000 -0.00000 -1.57080 D14 0.45972 -0.00042 0.00000 0.07879 0.07889 0.53860 D15 2.53254 -0.00071 0.00000 0.07507 0.07495 2.60749 D16 0.43335 -0.00135 0.00000 0.07082 0.07083 0.50417 D17 2.46386 0.00384 0.00000 0.14961 0.14972 2.61358 D18 -1.74650 0.00355 0.00000 0.14589 0.14578 -1.60072 D19 2.45386 -0.00162 0.00000 0.06820 0.06823 2.52209 D20 -1.79881 0.00356 0.00000 0.14699 0.14712 -1.65169 D21 0.27401 0.00328 0.00000 0.14327 0.14318 0.41719 D22 2.92988 0.00120 0.00000 0.01481 0.01485 2.94473 D23 0.88003 -0.00038 0.00000 -0.03465 -0.03554 0.84449 D24 -1.19834 -0.00074 0.00000 -0.03911 -0.03826 -1.23660 Item Value Threshold Converged? Maximum Force 0.003624 0.000450 NO RMS Force 0.001308 0.000300 NO Maximum Displacement 0.109424 0.001800 NO RMS Displacement 0.036275 0.001200 NO Predicted change in Energy=-1.589896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.315345 -0.632256 0.367115 2 6 0 0.391220 0.563063 0.815103 3 6 0 1.725783 0.231866 1.470549 4 8 0 1.518842 0.042840 2.870912 5 1 0 2.313641 -0.336595 3.258689 6 6 0 -1.644768 -0.352433 -0.159671 7 1 0 -2.089113 -1.273517 -0.540588 8 1 0 -2.284219 0.016272 0.646227 9 1 0 -1.657834 0.398578 -0.967617 10 1 0 0.237805 -1.105419 -0.339878 11 1 0 2.141368 -0.677656 1.018781 12 1 0 2.435978 1.050468 1.301816 13 1 0 -0.229673 1.065750 1.562104 14 1 0 0.556116 1.287495 -0.002200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459011 0.000000 3 C 2.475979 1.523272 0.000000 4 O 3.176317 2.401773 1.428137 0.000000 5 H 3.919206 3.236695 1.966258 0.962313 0.000000 6 C 1.457110 2.435891 3.789410 4.398761 5.230146 7 H 2.093179 3.370902 4.567744 5.136971 5.890379 8 H 2.091640 2.735959 4.099524 4.406041 5.299979 9 H 2.155553 2.720987 4.173884 4.995211 5.845918 10 H 1.014740 2.035031 2.698157 3.642626 4.224910 11 H 2.542079 2.154968 1.097285 2.082557 2.272264 12 H 3.357826 2.157658 1.096794 2.078104 2.401720 13 H 2.078114 1.093715 2.127804 2.411768 3.363542 14 H 2.140392 1.104526 2.156725 3.275788 4.044745 6 7 8 9 10 6 C 0.000000 7 H 1.091300 0.000000 8 H 1.092846 1.763562 0.000000 9 H 1.103162 1.778837 1.772854 0.000000 10 H 2.035569 2.341600 2.931075 2.499903 0.000000 11 H 3.978610 4.547928 4.495125 4.420181 2.377496 12 H 4.555937 5.410343 4.876434 4.725948 3.489265 13 H 2.641637 3.653902 2.482215 2.980646 2.924046 14 H 2.749191 3.721006 3.178674 2.573670 2.437496 11 12 13 14 11 H 0.000000 12 H 1.775758 0.000000 13 H 2.992740 2.678372 0.000000 14 H 2.723462 2.300113 1.764563 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.2060683 2.3021165 2.2205632 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.0932087945 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.05D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.007429 -0.004680 0.007590 Rot= 0.999998 -0.001785 -0.000589 0.000627 Ang= -0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.775684235 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000374661 -0.000074218 0.000841692 2 6 0.000508161 -0.000091277 -0.000247629 3 6 -0.000258717 0.000361665 0.000379057 4 8 -0.000415043 -0.000768262 -0.000212042 5 1 0.000126792 -0.000085991 -0.000031420 6 6 -0.000054985 0.000067049 -0.000048094 7 1 0.000013152 -0.000013599 0.000006951 8 1 0.000013631 -0.000015608 0.000004768 9 1 0.000001833 -0.000017470 0.000015200 10 1 -0.000049043 -0.000027350 -0.000024296 11 1 0.000350032 0.000370511 -0.000465587 12 1 -0.000158214 0.000307221 0.000345818 13 1 0.000224444 0.000467195 -0.000260153 14 1 0.000072617 -0.000479865 -0.000304266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841692 RMS 0.000298828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832711 RMS 0.000228025 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 31 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.58D-03 DEPred=-1.59D-03 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 1.9224D+00 1.0632D+00 Trust test= 9.93D-01 RLast= 3.54D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00339 0.00351 0.01700 0.02304 Eigenvalues --- 0.04789 0.05226 0.05879 0.07086 0.07665 Eigenvalues --- 0.08652 0.10808 0.11681 0.12311 0.14677 Eigenvalues --- 0.15035 0.16064 0.16647 0.17345 0.20601 Eigenvalues --- 0.23354 0.25857 0.29956 0.31674 0.32698 Eigenvalues --- 0.33279 0.34209 0.34607 0.34774 0.35156 Eigenvalues --- 0.36128 0.37408 0.40050 0.45714 0.55387 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.73733660D-06 EMin= 1.78620731D-03 Quartic linear search produced a step of 0.13435. Iteration 1 RMS(Cart)= 0.00697732 RMS(Int)= 0.00006913 Iteration 2 RMS(Cart)= 0.00004598 RMS(Int)= 0.00005577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005577 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75713 0.00004 -0.00040 0.00071 0.00031 2.75744 R2 2.75354 0.00004 -0.00010 0.00004 -0.00006 2.75348 R3 1.91758 0.00000 -0.00001 -0.00015 -0.00016 1.91742 R4 2.87857 -0.00034 -0.00067 -0.00105 -0.00172 2.87685 R5 2.06682 -0.00009 0.00020 -0.00097 -0.00078 2.06604 R6 2.08725 -0.00008 0.00011 0.00015 0.00026 2.08751 R7 2.69879 -0.00008 -0.00047 0.00019 -0.00028 2.69851 R8 2.07357 0.00002 0.00019 -0.00049 -0.00030 2.07327 R9 2.07264 0.00007 -0.00001 0.00068 0.00067 2.07331 R10 1.81851 0.00013 -0.00009 0.00030 0.00021 1.81872 R11 2.06226 0.00000 -0.00002 0.00005 0.00002 2.06228 R12 2.06518 -0.00001 -0.00001 -0.00004 -0.00005 2.06513 R13 2.08467 -0.00002 0.00001 0.00004 0.00005 2.08473 A1 1.97742 -0.00003 0.00027 -0.00034 -0.00006 1.97736 A2 1.90917 0.00005 0.00010 -0.00073 -0.00063 1.90854 A3 1.91241 -0.00003 0.00027 -0.00022 0.00005 1.91246 A4 1.95873 0.00007 0.00021 0.00075 0.00083 1.95956 A5 1.88740 -0.00022 0.00747 -0.00066 0.00679 1.89419 A6 1.96322 0.00016 -0.00658 -0.00043 -0.00704 1.95619 A7 1.87907 0.00000 0.00050 0.00409 0.00448 1.88354 A8 1.90731 -0.00002 -0.00082 -0.00370 -0.00464 1.90268 A9 1.86365 0.00000 -0.00017 0.00022 0.00016 1.86382 A10 1.90048 -0.00014 0.00029 0.00035 0.00049 1.90097 A11 1.91228 0.00001 0.00174 0.00235 0.00398 1.91626 A12 1.91647 -0.00003 -0.00215 -0.00285 -0.00510 1.91137 A13 1.92717 -0.00010 0.00781 -0.00025 0.00749 1.93466 A14 1.92140 0.00031 -0.00713 0.00137 -0.00582 1.91558 A15 1.88606 -0.00005 -0.00025 -0.00098 -0.00114 1.88492 A16 1.90460 -0.00015 0.00020 -0.00031 -0.00010 1.90449 A17 1.91303 -0.00003 0.00001 -0.00004 -0.00003 1.91300 A18 1.90926 -0.00002 0.00005 0.00002 0.00007 1.90933 A19 1.98922 0.00001 0.00009 -0.00020 -0.00012 1.98910 A20 1.87959 0.00001 -0.00006 -0.00003 -0.00010 1.87949 A21 1.89034 0.00001 -0.00006 0.00012 0.00005 1.89039 A22 1.87913 0.00001 -0.00003 0.00016 0.00013 1.87926 D1 3.05523 -0.00008 0.00231 0.00399 0.00630 3.06153 D2 0.98516 0.00002 -0.00300 -0.00108 -0.00417 0.98100 D3 -1.06857 0.00006 -0.00396 -0.00068 -0.00455 -1.07312 D4 -1.08883 -0.00010 0.00291 0.00294 0.00585 -1.08298 D5 3.12428 0.00000 -0.00240 -0.00213 -0.00461 3.11967 D6 1.07055 0.00005 -0.00335 -0.00173 -0.00499 1.06556 D7 3.07209 0.00002 0.00017 -0.00174 -0.00157 3.07052 D8 -1.15391 0.00000 0.00012 -0.00180 -0.00167 -1.15559 D9 0.95048 0.00002 0.00018 -0.00172 -0.00154 0.94895 D10 0.93477 -0.00001 -0.00034 -0.00041 -0.00075 0.93402 D11 2.99195 -0.00002 -0.00039 -0.00046 -0.00085 2.99110 D12 -1.18684 -0.00001 -0.00033 -0.00038 -0.00071 -1.18755 D13 -1.57080 0.00083 -0.00000 0.00000 0.00000 -1.57080 D14 0.53860 0.00063 0.01060 0.00135 0.01196 0.55057 D15 2.60749 0.00056 0.01007 -0.00015 0.00990 2.61739 D16 0.50417 0.00060 0.00952 0.00226 0.01178 0.51596 D17 2.61358 0.00040 0.02011 0.00361 0.02375 2.63733 D18 -1.60072 0.00033 0.01959 0.00211 0.02168 -1.57904 D19 2.52209 0.00059 0.00917 0.00280 0.01197 2.53405 D20 -1.65169 0.00039 0.01977 0.00415 0.02393 -1.62776 D21 0.41719 0.00032 0.01924 0.00265 0.02187 0.43906 D22 2.94473 -0.00009 0.00199 -0.01379 -0.01178 2.93295 D23 0.84449 0.00005 -0.00478 -0.01675 -0.02166 0.82283 D24 -1.23660 -0.00002 -0.00514 -0.01624 -0.02125 -1.25785 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.019499 0.001800 NO RMS Displacement 0.006973 0.001200 NO Predicted change in Energy=-2.743264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.318042 -0.633288 0.371456 2 6 0 0.389638 0.561836 0.818736 3 6 0 1.725017 0.231578 1.470868 4 8 0 1.521878 0.041915 2.871552 5 1 0 2.314272 -0.346914 3.255196 6 6 0 -1.645290 -0.352016 -0.159936 7 1 0 -2.089717 -1.272831 -0.541440 8 1 0 -2.286905 0.018289 0.643470 9 1 0 -1.654471 0.398258 -0.968660 10 1 0 0.236486 -1.108522 -0.332939 11 1 0 2.149501 -0.670186 1.012257 12 1 0 2.427462 1.058215 1.306614 13 1 0 -0.228935 1.074908 1.559976 14 1 0 0.558904 1.277212 -0.005808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459175 0.000000 3 C 2.476043 1.522361 0.000000 4 O 3.176741 2.401320 1.427989 0.000000 5 H 3.914976 3.235178 1.966138 0.962423 0.000000 6 C 1.457079 2.435951 3.789337 4.401824 5.228889 7 H 2.093138 3.370948 4.567804 5.140106 5.887859 8 H 2.091642 2.736795 4.101902 4.412679 5.303330 9 H 2.155467 2.720280 4.171332 4.996338 5.843556 10 H 1.014654 2.034677 2.695425 3.639300 4.215680 11 H 2.549658 2.156953 1.097128 2.087577 2.272097 12 H 3.357603 2.153403 1.097149 2.074121 2.405030 13 H 2.082895 1.093304 2.130042 2.419226 3.370942 14 H 2.135737 1.104665 2.152612 3.276045 4.043914 6 7 8 9 10 6 C 0.000000 7 H 1.091312 0.000000 8 H 1.092820 1.763487 0.000000 9 H 1.103190 1.778902 1.772939 0.000000 10 H 2.035514 2.341301 2.930970 2.500049 0.000000 11 H 3.984434 4.555012 4.504631 4.419933 2.379353 12 H 4.552673 5.408696 4.873034 4.719596 3.490453 13 H 2.645802 3.659281 2.488305 2.980605 2.926964 14 H 2.745289 3.715483 3.178848 2.568788 2.429547 11 12 13 14 11 H 0.000000 12 H 1.775184 0.000000 13 H 3.000385 2.668505 0.000000 14 H 2.712713 2.293887 1.764454 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.2329926 2.3005873 2.2196815 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.0920112080 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.05D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.001300 -0.000599 0.002491 Rot= 1.000000 -0.000038 -0.000223 0.000051 Ang= -0.03 deg. 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) = -249.775711664 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000852414 -0.000137265 0.001625792 2 6 0.001090021 -0.000453333 -0.002351433 3 6 0.000059032 0.002360852 0.000999232 4 8 -0.000286418 -0.001794371 -0.000251955 5 1 0.000004707 -0.000006526 -0.000000543 6 6 -0.000025339 0.000009317 -0.000016808 7 1 0.000003581 -0.000000498 0.000000975 8 1 0.000001083 -0.000001372 0.000000334 9 1 0.000005563 -0.000002041 0.000004074 10 1 -0.000005875 -0.000001172 0.000002208 11 1 -0.000013107 0.000006603 -0.000021828 12 1 0.000010784 -0.000004121 0.000002400 13 1 0.000010167 0.000011673 0.000006861 14 1 -0.000001786 0.000012253 0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.002360852 RMS 0.000694448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001707882 RMS 0.000369620 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 31 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.74D-05 DEPred=-2.74D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 1.9224D+00 1.9235D-01 Trust test= 1.00D+00 RLast= 6.41D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00178 0.00339 0.00351 0.01707 0.02307 Eigenvalues --- 0.04781 0.05237 0.05866 0.07086 0.07665 Eigenvalues --- 0.08657 0.10798 0.11683 0.12309 0.14679 Eigenvalues --- 0.15034 0.16057 0.16647 0.17344 0.20584 Eigenvalues --- 0.23353 0.25868 0.29952 0.31681 0.32711 Eigenvalues --- 0.33279 0.34209 0.34610 0.34776 0.35156 Eigenvalues --- 0.36129 0.37436 0.40058 0.45715 0.55384 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.18083817D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02371 -0.02371 Iteration 1 RMS(Cart)= 0.00042107 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75744 0.00004 0.00001 0.00005 0.00006 2.75750 R2 2.75348 0.00002 -0.00000 0.00005 0.00005 2.75353 R3 1.91742 -0.00000 -0.00000 -0.00000 -0.00001 1.91741 R4 2.87685 -0.00001 -0.00004 -0.00005 -0.00009 2.87675 R5 2.06604 0.00000 -0.00002 0.00004 0.00003 2.06607 R6 2.08751 0.00001 0.00001 0.00002 0.00003 2.08755 R7 2.69851 0.00003 -0.00001 0.00005 0.00004 2.69855 R8 2.07327 -0.00000 -0.00001 0.00000 -0.00000 2.07327 R9 2.07331 0.00000 0.00002 -0.00000 0.00001 2.07333 R10 1.81872 0.00001 0.00000 -0.00001 -0.00000 1.81871 R11 2.06228 -0.00000 0.00000 -0.00001 -0.00001 2.06227 R12 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R13 2.08473 -0.00000 0.00000 -0.00002 -0.00002 2.08471 A1 1.97736 -0.00001 -0.00000 -0.00008 -0.00008 1.97728 A2 1.90854 0.00001 -0.00002 0.00003 0.00001 1.90855 A3 1.91246 -0.00000 0.00000 -0.00004 -0.00004 1.91242 A4 1.95956 0.00007 0.00002 0.00032 0.00033 1.95989 A5 1.89419 -0.00067 0.00016 -0.00013 0.00003 1.89423 A6 1.95619 0.00062 -0.00017 0.00010 -0.00007 1.95612 A7 1.88354 -0.00009 0.00011 -0.00020 -0.00009 1.88345 A8 1.90268 0.00002 -0.00011 0.00003 -0.00008 1.90260 A9 1.86382 0.00001 0.00000 -0.00016 -0.00016 1.86366 A10 1.90097 0.00006 0.00001 0.00031 0.00032 1.90129 A11 1.91626 -0.00020 0.00009 -0.00036 -0.00026 1.91599 A12 1.91137 0.00016 -0.00012 0.00017 0.00005 1.91142 A13 1.93466 -0.00067 0.00018 -0.00009 0.00009 1.93475 A14 1.91558 0.00065 -0.00014 0.00006 -0.00007 1.91551 A15 1.88492 0.00000 -0.00003 -0.00009 -0.00012 1.88480 A16 1.90449 -0.00001 -0.00000 -0.00004 -0.00004 1.90445 A17 1.91300 -0.00000 -0.00000 -0.00004 -0.00004 1.91296 A18 1.90933 0.00000 0.00000 0.00000 0.00001 1.90933 A19 1.98910 -0.00001 -0.00000 -0.00005 -0.00005 1.98905 A20 1.87949 0.00000 -0.00000 0.00002 0.00002 1.87951 A21 1.89039 0.00000 0.00000 0.00004 0.00004 1.89043 A22 1.87926 0.00000 0.00000 0.00003 0.00003 1.87929 D1 3.06153 -0.00035 0.00015 0.00028 0.00043 3.06195 D2 0.98100 0.00016 -0.00010 0.00041 0.00031 0.98131 D3 -1.07312 0.00020 -0.00011 0.00063 0.00052 -1.07259 D4 -1.08298 -0.00035 0.00014 0.00019 0.00033 -1.08265 D5 3.11967 0.00016 -0.00011 0.00033 0.00022 3.11989 D6 1.06556 0.00020 -0.00012 0.00055 0.00043 1.06599 D7 3.07052 -0.00000 -0.00004 -0.00016 -0.00020 3.07032 D8 -1.15559 -0.00000 -0.00004 -0.00016 -0.00020 -1.15578 D9 0.94895 0.00000 -0.00004 -0.00015 -0.00019 0.94876 D10 0.93402 -0.00000 -0.00002 -0.00012 -0.00013 0.93388 D11 2.99110 -0.00000 -0.00002 -0.00011 -0.00013 2.99097 D12 -1.18755 -0.00000 -0.00002 -0.00010 -0.00012 -1.18767 D13 -1.57080 0.00171 0.00000 0.00000 0.00000 -1.57080 D14 0.55057 0.00080 0.00028 -0.00014 0.00014 0.55071 D15 2.61739 0.00078 0.00023 -0.00036 -0.00013 2.61726 D16 0.51596 0.00086 0.00028 -0.00009 0.00019 0.51615 D17 2.63733 -0.00005 0.00056 -0.00024 0.00033 2.63765 D18 -1.57904 -0.00007 0.00051 -0.00046 0.00005 -1.57898 D19 2.53405 0.00084 0.00028 -0.00037 -0.00009 2.53396 D20 -1.62776 -0.00007 0.00057 -0.00052 0.00005 -1.62771 D21 0.43906 -0.00009 0.00052 -0.00074 -0.00022 0.43883 D22 2.93295 -0.00042 -0.00028 -0.00148 -0.00176 2.93119 D23 0.82283 0.00021 -0.00051 -0.00118 -0.00169 0.82113 D24 -1.25785 0.00020 -0.00050 -0.00105 -0.00155 -1.25940 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001447 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-6.420182D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4592 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4571 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0147 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5224 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1047 -DE/DX = 0.0 ! ! R7 R(3,4) 1.428 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0971 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0971 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9624 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0928 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1032 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.2944 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.3513 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.5759 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.2745 -DE/DX = 0.0001 ! ! A5 A(1,2,13) 108.5292 -DE/DX = -0.0007 ! ! A6 A(1,2,14) 112.0812 -DE/DX = 0.0006 ! ! A7 A(3,2,13) 107.919 -DE/DX = -0.0001 ! ! A8 A(3,2,14) 109.0154 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.7889 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.9176 -DE/DX = 0.0001 ! ! A11 A(2,3,11) 109.7934 -DE/DX = -0.0002 ! ! A12 A(2,3,12) 109.5134 -DE/DX = 0.0002 ! ! A13 A(4,3,11) 110.8479 -DE/DX = -0.0007 ! ! A14 A(4,3,12) 109.7548 -DE/DX = 0.0007 ! ! A15 A(11,3,12) 107.9979 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.1193 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.607 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.3964 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.9673 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.687 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3114 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.6738 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 175.4126 -DE/DX = -0.0003 ! ! D2 D(6,1,2,13) 56.207 -DE/DX = 0.0002 ! ! D3 D(6,1,2,14) -61.485 -DE/DX = 0.0002 ! ! D4 D(10,1,2,3) -62.0503 -DE/DX = -0.0004 ! ! D5 D(10,1,2,13) 178.7441 -DE/DX = 0.0002 ! ! D6 D(10,1,2,14) 61.0521 -DE/DX = 0.0002 ! ! D7 D(2,1,6,7) 175.9277 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -66.2102 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.3706 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 53.5153 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 171.3774 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -68.0418 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -90.0002 -DE/DX = 0.0017 ! ! D14 D(1,2,3,11) 31.5452 -DE/DX = 0.0008 ! ! D15 D(1,2,3,12) 149.9653 -DE/DX = 0.0008 ! ! D16 D(13,2,3,4) 29.5623 -DE/DX = 0.0009 ! ! D17 D(13,2,3,11) 151.1076 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) -90.4722 -DE/DX = -0.0001 ! ! D19 D(14,2,3,4) 145.1906 -DE/DX = 0.0008 ! ! D20 D(14,2,3,11) -93.264 -DE/DX = -0.0001 ! ! D21 D(14,2,3,12) 25.1561 -DE/DX = -0.0001 ! ! D22 D(2,3,4,5) 168.0457 -DE/DX = -0.0004 ! ! D23 D(11,3,4,5) 47.1445 -DE/DX = 0.0002 ! ! D24 D(12,3,4,5) -72.0693 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02026180 RMS(Int)= 0.01632760 Iteration 2 RMS(Cart)= 0.00039831 RMS(Int)= 0.01632574 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.01632574 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.01632574 Iteration 1 RMS(Cart)= 0.01284864 RMS(Int)= 0.01040603 Iteration 2 RMS(Cart)= 0.00816765 RMS(Int)= 0.01154432 Iteration 3 RMS(Cart)= 0.00519741 RMS(Int)= 0.01324132 Iteration 4 RMS(Cart)= 0.00330984 RMS(Int)= 0.01458699 Iteration 5 RMS(Cart)= 0.00210890 RMS(Int)= 0.01552362 Iteration 6 RMS(Cart)= 0.00134418 RMS(Int)= 0.01614702 Iteration 7 RMS(Cart)= 0.00085696 RMS(Int)= 0.01655394 Iteration 8 RMS(Cart)= 0.00054642 RMS(Int)= 0.01681697 Iteration 9 RMS(Cart)= 0.00034845 RMS(Int)= 0.01698608 Iteration 10 RMS(Cart)= 0.00022221 RMS(Int)= 0.01709447 Iteration 11 RMS(Cart)= 0.00014172 RMS(Int)= 0.01716381 Iteration 12 RMS(Cart)= 0.00009038 RMS(Int)= 0.01720812 Iteration 13 RMS(Cart)= 0.00005765 RMS(Int)= 0.01723642 Iteration 14 RMS(Cart)= 0.00003677 RMS(Int)= 0.01725448 Iteration 15 RMS(Cart)= 0.00002345 RMS(Int)= 0.01726601 Iteration 16 RMS(Cart)= 0.00001496 RMS(Int)= 0.01727336 Iteration 17 RMS(Cart)= 0.00000954 RMS(Int)= 0.01727805 Iteration 18 RMS(Cart)= 0.00000608 RMS(Int)= 0.01728104 Iteration 19 RMS(Cart)= 0.00000388 RMS(Int)= 0.01728295 Iteration 20 RMS(Cart)= 0.00000247 RMS(Int)= 0.01728417 Iteration 21 RMS(Cart)= 0.00000158 RMS(Int)= 0.01728494 Iteration 22 RMS(Cart)= 0.00000101 RMS(Int)= 0.01728544 Iteration 23 RMS(Cart)= 0.00000064 RMS(Int)= 0.01728575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.308264 -0.622734 0.392221 2 6 0 0.410266 0.587245 0.778632 3 6 0 1.730630 0.276871 1.469959 4 8 0 1.474286 -0.033287 2.840711 5 1 0 2.257508 -0.441200 3.223412 6 6 0 -1.639867 -0.357858 -0.136798 7 1 0 -2.093004 -1.292221 -0.472649 8 1 0 -2.270794 0.050903 0.656455 9 1 0 -1.654100 0.356250 -0.977671 10 1 0 0.236066 -1.131613 -0.296541 11 1 0 2.171953 -0.616598 1.010979 12 1 0 2.434124 1.108456 1.338003 13 1 0 -0.236966 1.080415 1.508931 14 1 0 0.587960 1.313825 -0.034300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459332 0.000000 3 C 2.475459 1.522376 0.000000 4 O 3.085455 2.401951 1.428590 0.000000 5 H 3.825151 3.232175 1.966678 0.962440 0.000000 6 C 1.457117 2.436037 3.787453 4.320747 5.146600 7 H 2.093206 3.371121 4.566832 5.028800 5.771660 8 H 2.091682 2.736909 4.089529 4.336322 5.228475 9 H 2.155526 2.720214 4.177750 4.951624 5.795318 10 H 1.014715 2.034899 2.708888 3.547092 4.117399 11 H 2.556242 2.146338 1.097140 2.043260 2.221023 12 H 3.378197 2.163460 1.097201 2.117310 2.446916 13 H 2.037853 1.093372 2.125709 2.437695 3.387796 14 H 2.176098 1.104695 2.154940 3.296358 4.059581 6 7 8 9 10 6 C 0.000000 7 H 1.091405 0.000000 8 H 1.092888 1.763653 0.000000 9 H 1.103277 1.779084 1.773110 0.000000 10 H 2.035520 2.341234 2.931023 2.500080 0.000000 11 H 3.989274 4.565903 4.506578 4.420390 2.392176 12 H 4.574114 5.434758 4.870234 4.758333 3.538517 13 H 2.597149 3.605682 2.433735 2.952266 2.894228 14 H 2.787157 3.764465 3.200717 2.614141 2.484505 11 12 13 14 11 H 0.000000 12 H 1.775244 0.000000 13 H 2.988428 2.676701 0.000000 14 H 2.707061 2.309484 1.765373 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.5629977 2.3730753 2.2566828 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.5482371851 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.27D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.006523 0.016623 -0.007054 Rot= 0.999978 -0.006382 -0.000268 -0.001998 Ang= -0.77 deg. 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) = -249.774812424 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003771009 0.001032352 -0.004835360 2 6 -0.003664990 0.000169523 0.008951654 3 6 -0.002185730 -0.011812959 -0.002174728 4 8 0.000862151 0.006453962 0.001215565 5 1 -0.000087786 0.000263914 -0.000278858 6 6 -0.000170280 0.000337152 -0.000467180 7 1 0.000088302 0.000019365 0.000081615 8 1 0.000006549 0.000019739 0.000078553 9 1 -0.000194684 -0.000256318 0.000172695 10 1 -0.000265136 -0.000851449 -0.000575748 11 1 0.002114224 0.002293120 -0.004940647 12 1 -0.001246037 0.001000715 0.004851624 13 1 0.002337692 0.004947621 0.000636424 14 1 -0.001365282 -0.003616737 -0.002715609 ------------------------------------------------------------------- Cartesian Forces: Max 0.011812959 RMS 0.003236267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005880308 RMS 0.001798705 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 32 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00178 0.00340 0.00351 0.01705 0.02307 Eigenvalues --- 0.04799 0.05176 0.05962 0.07087 0.07667 Eigenvalues --- 0.08649 0.10815 0.11665 0.12278 0.14676 Eigenvalues --- 0.15060 0.16066 0.16645 0.17346 0.20548 Eigenvalues --- 0.23398 0.25824 0.29972 0.31660 0.32712 Eigenvalues --- 0.33277 0.34209 0.34610 0.34777 0.35156 Eigenvalues --- 0.36121 0.37429 0.40099 0.45712 0.55384 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.69340052D-03 EMin= 1.77830595D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03729656 RMS(Int)= 0.00136636 Iteration 2 RMS(Cart)= 0.00141453 RMS(Int)= 0.00033376 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00033376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033376 Iteration 1 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000426 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000469 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75774 -0.00037 0.00000 -0.00271 -0.00271 2.75503 R2 2.75355 0.00032 0.00000 -0.00015 -0.00015 2.75340 R3 1.91753 0.00068 0.00000 0.00005 0.00005 1.91758 R4 2.87687 -0.00071 0.00000 -0.00546 -0.00546 2.87141 R5 2.06617 0.00127 0.00000 0.00156 0.00156 2.06774 R6 2.08757 -0.00060 0.00000 0.00103 0.00103 2.08861 R7 2.69964 -0.00070 0.00000 -0.00404 -0.00404 2.69560 R8 2.07329 0.00105 0.00000 0.00191 0.00191 2.07521 R9 2.07341 -0.00062 0.00000 0.00035 0.00035 2.07376 R10 1.81875 -0.00029 0.00000 -0.00057 -0.00057 1.81818 R11 2.06246 -0.00008 0.00000 -0.00025 -0.00025 2.06221 R12 2.06526 0.00006 0.00000 -0.00004 -0.00004 2.06522 R13 2.08489 -0.00030 0.00000 -0.00005 -0.00005 2.08484 A1 1.97727 -0.00015 0.00000 0.00068 0.00068 1.97795 A2 1.90860 0.00072 0.00000 0.00158 0.00157 1.91017 A3 1.91236 -0.00037 0.00000 0.00164 0.00164 1.91399 A4 1.95869 -0.00005 0.00000 0.00515 0.00444 1.96313 A5 1.83318 0.00455 0.00000 0.05383 0.05376 1.88693 A6 2.01494 -0.00431 0.00000 -0.04837 -0.04837 1.96657 A7 1.87764 -0.00183 0.00000 0.00399 0.00325 1.88089 A8 1.90579 0.00211 0.00000 -0.00668 -0.00731 1.89847 A9 1.86510 -0.00034 0.00000 -0.00248 -0.00184 1.86326 A10 1.90113 0.00022 0.00000 0.00502 0.00418 1.90531 A11 1.90173 -0.00088 0.00000 0.01110 0.01036 1.91209 A12 1.92512 0.00070 0.00000 -0.01576 -0.01633 1.90879 A13 1.87212 0.00475 0.00000 0.05776 0.05738 1.92950 A14 1.97686 -0.00445 0.00000 -0.05107 -0.05131 1.92555 A15 1.88493 -0.00015 0.00000 -0.00308 -0.00253 1.88241 A16 1.90448 -0.00041 0.00000 -0.00031 -0.00031 1.90418 A17 1.91295 -0.00019 0.00000 -0.00041 -0.00041 1.91254 A18 1.90927 -0.00012 0.00000 0.00021 0.00021 1.90948 A19 1.98904 0.00037 0.00000 0.00065 0.00065 1.98969 A20 1.87955 0.00005 0.00000 -0.00042 -0.00042 1.87913 A21 1.89045 -0.00007 0.00000 -0.00015 -0.00015 1.89030 A22 1.87933 -0.00005 0.00000 0.00006 0.00006 1.87939 D1 3.02988 0.00037 0.00000 0.02573 0.02577 3.05564 D2 0.99501 -0.00011 0.00000 -0.01346 -0.01402 0.98099 D3 -1.05426 -0.00039 0.00000 -0.02018 -0.01966 -1.07393 D4 -1.11479 0.00031 0.00000 0.02947 0.02951 -1.08528 D5 3.13353 -0.00018 0.00000 -0.00972 -0.01027 3.12325 D6 1.08425 -0.00045 0.00000 -0.01644 -0.01592 1.06834 D7 3.07032 0.00035 0.00000 0.00107 0.00107 3.07139 D8 -1.15579 0.00023 0.00000 0.00045 0.00045 -1.15533 D9 0.94875 0.00033 0.00000 0.00112 0.00112 0.94987 D10 0.93389 -0.00019 0.00000 -0.00264 -0.00264 0.93124 D11 2.99097 -0.00031 0.00000 -0.00327 -0.00327 2.98770 D12 -1.18768 -0.00022 0.00000 -0.00259 -0.00259 -1.19027 D13 -1.41372 -0.00588 0.00000 0.00000 -0.00000 -1.41372 D14 0.62334 -0.00058 0.00000 0.07800 0.07809 0.70143 D15 2.68963 -0.00089 0.00000 0.07167 0.07157 2.76120 D16 0.59426 -0.00151 0.00000 0.07020 0.07021 0.66447 D17 2.63132 0.00379 0.00000 0.14820 0.14830 2.77962 D18 -1.58558 0.00348 0.00000 0.14187 0.14178 -1.44380 D19 2.61231 -0.00180 0.00000 0.06596 0.06599 2.67831 D20 -1.63381 0.00350 0.00000 0.14396 0.14408 -1.48973 D21 0.43247 0.00319 0.00000 0.13763 0.13756 0.57004 D22 2.89420 0.00131 0.00000 0.02901 0.02913 2.92332 D23 0.83833 -0.00038 0.00000 -0.01865 -0.01954 0.81879 D24 -1.23979 -0.00070 0.00000 -0.02285 -0.02208 -1.26186 Item Value Threshold Converged? Maximum Force 0.003561 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.112490 0.001800 NO RMS Displacement 0.037153 0.001200 NO Predicted change in Energy=-1.506132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.323139 -0.628259 0.405063 2 6 0 0.401550 0.575039 0.795408 3 6 0 1.725224 0.262029 1.472716 4 8 0 1.486478 -0.057485 2.842269 5 1 0 2.283590 -0.442349 3.219365 6 6 0 -1.645052 -0.353509 -0.142680 7 1 0 -2.102444 -1.285432 -0.479122 8 1 0 -2.282565 0.065179 0.640028 9 1 0 -1.642127 0.355872 -0.987624 10 1 0 0.225546 -1.148434 -0.271738 11 1 0 2.210852 -0.578747 0.959689 12 1 0 2.388834 1.132522 1.394454 13 1 0 -0.216424 1.127731 1.509489 14 1 0 0.589479 1.254298 -0.055974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457900 0.000000 3 C 2.475538 1.519485 0.000000 4 O 3.088765 2.401415 1.426451 0.000000 5 H 3.840559 3.233067 1.964358 0.962138 0.000000 6 C 1.457039 2.435321 3.787763 4.336361 5.171602 7 H 2.092745 3.369831 4.566765 5.041810 5.798869 8 H 2.091749 2.736526 4.098108 4.366990 5.268808 9 H 2.155880 2.721002 4.171467 4.962571 5.809231 10 H 1.014740 2.034733 2.698437 3.532302 4.113624 11 H 2.594450 2.152158 1.098152 2.083396 2.264958 12 H 3.381427 2.149172 1.097389 2.080031 2.412799 13 H 2.077173 1.094199 2.126214 2.465951 3.411582 14 H 2.142300 1.105242 2.147419 3.305328 4.059122 6 7 8 9 10 6 C 0.000000 7 H 1.091275 0.000000 8 H 1.092865 1.763261 0.000000 9 H 1.103250 1.778860 1.773109 0.000000 10 H 2.036590 2.341220 2.931688 2.502725 0.000000 11 H 4.016708 4.601532 4.550563 4.417124 2.404661 12 H 4.565447 5.434001 4.850810 4.746170 3.557917 13 H 2.639075 3.651712 2.480710 2.977243 2.923874 14 H 2.754213 3.725014 3.185445 2.579769 2.439698 11 12 13 14 11 H 0.000000 12 H 1.774583 0.000000 13 H 3.017618 2.607801 0.000000 14 H 2.649618 2.314357 1.765268 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.7326109 2.3620542 2.2495197 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.5173676194 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.07D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.008112 -0.004537 0.008457 Rot= 0.999997 -0.002240 -0.000924 0.000628 Ang= -0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.776296112 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000084071 0.000207501 0.000384239 2 6 -0.000177656 0.000295758 0.000263580 3 6 0.000120938 -0.000441372 -0.000156364 4 8 -0.000166157 -0.000338948 -0.000228609 5 1 0.000082884 0.000016767 0.000058719 6 6 0.000101691 -0.000021082 -0.000013045 7 1 -0.000018640 -0.000013391 -0.000011745 8 1 0.000017584 0.000002381 0.000001274 9 1 -0.000020100 -0.000005919 0.000001085 10 1 -0.000021871 -0.000058956 -0.000012105 11 1 0.000327138 0.000321599 -0.000209736 12 1 -0.000267389 0.000152290 0.000355481 13 1 0.000075780 0.000372213 -0.000270631 14 1 0.000029869 -0.000488842 -0.000162145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488842 RMS 0.000207086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366601 RMS 0.000140702 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 32 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.48D-03 DEPred=-1.51D-03 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 1.9224D+00 1.0314D+00 Trust test= 9.85D-01 RLast= 3.44D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00339 0.00351 0.01719 0.02299 Eigenvalues --- 0.04786 0.05242 0.05864 0.07083 0.07667 Eigenvalues --- 0.08662 0.10820 0.11720 0.12367 0.14691 Eigenvalues --- 0.15048 0.16060 0.16647 0.17342 0.20572 Eigenvalues --- 0.23363 0.25860 0.29959 0.31683 0.32712 Eigenvalues --- 0.33278 0.34209 0.34610 0.34776 0.35154 Eigenvalues --- 0.36123 0.37433 0.40059 0.45713 0.55386 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27529283D-05 EMin= 1.77947038D-03 Quartic linear search produced a step of 0.11303. Iteration 1 RMS(Cart)= 0.00909547 RMS(Int)= 0.00007616 Iteration 2 RMS(Cart)= 0.00008103 RMS(Int)= 0.00004447 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004447 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75503 -0.00017 -0.00031 -0.00000 -0.00031 2.75472 R2 2.75340 -0.00007 -0.00002 -0.00044 -0.00046 2.75294 R3 1.91758 0.00003 0.00001 -0.00010 -0.00009 1.91749 R4 2.87141 0.00006 -0.00062 0.00042 -0.00019 2.87122 R5 2.06774 -0.00003 0.00018 -0.00078 -0.00060 2.06713 R6 2.08861 -0.00017 0.00012 -0.00015 -0.00003 2.08857 R7 2.69560 -0.00008 -0.00046 0.00019 -0.00027 2.69533 R8 2.07521 -0.00000 0.00022 -0.00044 -0.00022 2.07498 R9 2.07376 -0.00007 0.00004 0.00010 0.00014 2.07391 R10 1.81818 0.00009 -0.00006 0.00025 0.00018 1.81836 R11 2.06221 0.00002 -0.00003 0.00011 0.00008 2.06229 R12 2.06522 -0.00001 -0.00000 -0.00000 -0.00001 2.06521 R13 2.08484 -0.00001 -0.00001 0.00012 0.00012 2.08496 A1 1.97795 0.00003 0.00008 0.00037 0.00044 1.97839 A2 1.91017 0.00004 0.00018 -0.00042 -0.00024 1.90993 A3 1.91399 -0.00005 0.00019 0.00020 0.00039 1.91438 A4 1.96313 -0.00017 0.00050 -0.00084 -0.00044 1.96269 A5 1.88693 -0.00004 0.00608 -0.00037 0.00569 1.89262 A6 1.96657 0.00005 -0.00547 -0.00040 -0.00588 1.96069 A7 1.88089 0.00020 0.00037 0.00462 0.00489 1.88578 A8 1.89847 0.00001 -0.00083 -0.00321 -0.00412 1.89435 A9 1.86326 -0.00004 -0.00021 0.00058 0.00046 1.86372 A10 1.90531 -0.00013 0.00047 -0.00048 -0.00012 1.90519 A11 1.91209 0.00023 0.00117 0.00373 0.00481 1.91690 A12 1.90879 -0.00013 -0.00185 -0.00289 -0.00481 1.90398 A13 1.92950 -0.00002 0.00649 -0.00117 0.00526 1.93476 A14 1.92555 0.00009 -0.00580 0.00098 -0.00486 1.92070 A15 1.88241 -0.00003 -0.00029 -0.00016 -0.00037 1.88204 A16 1.90418 0.00002 -0.00003 0.00064 0.00061 1.90479 A17 1.91254 0.00002 -0.00005 0.00041 0.00037 1.91291 A18 1.90948 -0.00003 0.00002 -0.00002 -0.00000 1.90948 A19 1.98969 0.00003 0.00007 -0.00009 -0.00002 1.98968 A20 1.87913 0.00000 -0.00005 -0.00012 -0.00016 1.87897 A21 1.89030 -0.00002 -0.00002 -0.00006 -0.00008 1.89022 A22 1.87939 -0.00000 0.00001 -0.00013 -0.00013 1.87927 D1 3.05564 0.00009 0.00291 0.01162 0.01454 3.07018 D2 0.98099 -0.00003 -0.00158 0.00665 0.00499 0.98598 D3 -1.07393 0.00001 -0.00222 0.00640 0.00425 -1.06968 D4 -1.08528 0.00008 0.00334 0.01183 0.01517 -1.07011 D5 3.12325 -0.00004 -0.00116 0.00686 0.00563 3.12888 D6 1.06834 -0.00000 -0.00180 0.00661 0.00488 1.07321 D7 3.07139 0.00003 0.00012 0.00004 0.00017 3.07155 D8 -1.15533 0.00002 0.00005 0.00013 0.00018 -1.15515 D9 0.94987 0.00002 0.00013 -0.00012 0.00001 0.94988 D10 0.93124 -0.00001 -0.00030 0.00018 -0.00012 0.93112 D11 2.98770 -0.00002 -0.00037 0.00026 -0.00011 2.98760 D12 -1.19027 -0.00002 -0.00029 0.00001 -0.00028 -1.19055 D13 -1.41372 0.00027 -0.00000 0.00000 0.00000 -1.41372 D14 0.70143 0.00030 0.00883 0.00058 0.00942 0.71085 D15 2.76120 0.00032 0.00809 0.00087 0.00894 2.77014 D16 0.66447 0.00025 0.00794 0.00205 0.00999 0.67446 D17 2.77962 0.00028 0.01676 0.00263 0.01941 2.79904 D18 -1.44380 0.00030 0.01603 0.00292 0.01894 -1.42486 D19 2.67831 0.00032 0.00746 0.00353 0.01098 2.68929 D20 -1.48973 0.00035 0.01629 0.00411 0.02040 -1.46933 D21 0.57004 0.00037 0.01555 0.00440 0.01993 0.58996 D22 2.92332 0.00015 0.00329 0.01920 0.02250 2.94583 D23 0.81879 -0.00003 -0.00221 0.01562 0.01330 0.83210 D24 -1.26186 -0.00003 -0.00250 0.01593 0.01353 -1.24833 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.026014 0.001800 NO RMS Displacement 0.009066 0.001200 NO Predicted change in Energy=-2.190424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.328725 -0.628563 0.411085 2 6 0 0.397259 0.573459 0.802347 3 6 0 1.724277 0.257885 1.471644 4 8 0 1.492334 -0.067133 2.840922 5 1 0 2.297356 -0.434849 3.218575 6 6 0 -1.645735 -0.351877 -0.146751 7 1 0 -2.103985 -1.283485 -0.483039 8 1 0 -2.287366 0.071679 0.629942 9 1 0 -1.634765 0.354500 -0.994221 10 1 0 0.223277 -1.153007 -0.259623 11 1 0 2.215873 -0.574092 0.950275 12 1 0 2.380368 1.134638 1.399004 13 1 0 -0.216986 1.132272 1.514390 14 1 0 0.586615 1.247029 -0.053205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457736 0.000000 3 C 2.474953 1.519382 0.000000 4 O 3.087971 2.401112 1.426309 0.000000 5 H 3.849132 3.234997 1.964705 0.962235 0.000000 6 C 1.456795 2.435335 3.787875 4.342205 5.184618 7 H 2.092829 3.369968 4.566421 5.045963 5.813255 8 H 2.091533 2.736552 4.103220 4.381076 5.289353 9 H 2.155700 2.721162 4.168092 4.966372 5.816554 10 H 1.014691 2.034388 2.690892 3.521790 4.112835 11 H 2.601667 2.155485 1.098033 2.086879 2.274030 12 H 3.379947 2.145610 1.097464 2.076532 2.404374 13 H 2.080939 1.093880 2.129526 2.473871 3.417898 14 H 2.138050 1.105225 2.144259 3.305045 4.057079 6 7 8 9 10 6 C 0.000000 7 H 1.091319 0.000000 8 H 1.092860 1.763186 0.000000 9 H 1.103311 1.778896 1.773072 0.000000 10 H 2.036604 2.341600 2.931639 2.502905 0.000000 11 H 4.020555 4.606388 4.560569 4.412569 2.401965 12 H 4.561643 5.431282 4.848616 4.738928 3.554912 13 H 2.646396 3.658739 2.488690 2.984654 2.926338 14 H 2.747479 3.718547 3.179293 2.572285 2.436143 11 12 13 14 11 H 0.000000 12 H 1.774309 0.000000 13 H 3.024683 2.599916 0.000000 14 H 2.641578 2.310648 1.765304 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.8019389 2.3586303 2.2472035 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.5116623779 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.98D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.002899 0.000344 0.002359 Rot= 0.999999 -0.001077 -0.000481 0.000076 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.776318390 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000532056 -0.000003326 0.000918854 2 6 0.000661913 -0.000397833 -0.001409582 3 6 0.000012316 0.001427767 0.000766046 4 8 -0.000174571 -0.001070981 -0.000221973 5 1 0.000052982 0.000016239 -0.000014043 6 6 0.000037557 -0.000008969 0.000009191 7 1 0.000007418 0.000003217 0.000003663 8 1 -0.000010237 0.000010507 -0.000001210 9 1 -0.000003421 0.000013289 -0.000005594 10 1 -0.000009140 -0.000007657 0.000018021 11 1 -0.000052706 0.000003543 -0.000039465 12 1 0.000004868 0.000003363 -0.000017076 13 1 -0.000002734 0.000000535 -0.000001809 14 1 0.000007811 0.000010306 -0.000005022 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427767 RMS 0.000424647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001001532 RMS 0.000218265 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 32 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.23D-05 DEPred=-2.19D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.96D-02 DXNew= 1.9224D+00 1.7881D-01 Trust test= 1.02D+00 RLast= 5.96D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00172 0.00335 0.00351 0.01742 0.02299 Eigenvalues --- 0.04784 0.05253 0.05873 0.07082 0.07665 Eigenvalues --- 0.08656 0.10821 0.11722 0.12372 0.14730 Eigenvalues --- 0.15044 0.16090 0.16648 0.17341 0.20609 Eigenvalues --- 0.23468 0.25962 0.29957 0.31684 0.32711 Eigenvalues --- 0.33280 0.34209 0.34614 0.34776 0.35154 Eigenvalues --- 0.36135 0.37456 0.40071 0.45715 0.55378 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.62462166D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17317 -0.17317 Iteration 1 RMS(Cart)= 0.00249955 RMS(Int)= 0.00000882 Iteration 2 RMS(Cart)= 0.00000861 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75472 -0.00000 -0.00005 -0.00005 -0.00011 2.75462 R2 2.75294 -0.00003 -0.00008 -0.00003 -0.00011 2.75284 R3 1.91749 -0.00001 -0.00002 -0.00002 -0.00003 1.91746 R4 2.87122 -0.00001 -0.00003 -0.00003 -0.00006 2.87115 R5 2.06713 0.00000 -0.00010 0.00010 -0.00001 2.06713 R6 2.08857 0.00001 -0.00001 0.00008 0.00007 2.08865 R7 2.69533 0.00003 -0.00005 0.00003 -0.00002 2.69531 R8 2.07498 -0.00001 -0.00004 0.00007 0.00003 2.07501 R9 2.07391 0.00001 0.00002 -0.00001 0.00001 2.07392 R10 1.81836 0.00003 0.00003 0.00003 0.00007 1.81843 R11 2.06229 -0.00001 0.00001 -0.00004 -0.00003 2.06227 R12 2.06521 0.00001 -0.00000 0.00004 0.00004 2.06524 R13 2.08496 0.00001 0.00002 0.00003 0.00005 2.08500 A1 1.97839 -0.00004 0.00008 -0.00028 -0.00020 1.97819 A2 1.90993 0.00002 -0.00004 0.00019 0.00014 1.91007 A3 1.91438 0.00001 0.00007 0.00008 0.00014 1.91453 A4 1.96269 0.00010 -0.00008 0.00047 0.00039 1.96308 A5 1.89262 -0.00042 0.00099 -0.00087 0.00011 1.89274 A6 1.96069 0.00035 -0.00102 0.00070 -0.00032 1.96037 A7 1.88578 -0.00005 0.00085 -0.00069 0.00015 1.88593 A8 1.89435 -0.00002 -0.00071 0.00046 -0.00025 1.89410 A9 1.86372 0.00002 0.00008 -0.00017 -0.00009 1.86364 A10 1.90519 0.00008 -0.00002 0.00025 0.00022 1.90541 A11 1.91690 -0.00017 0.00083 -0.00127 -0.00044 1.91646 A12 1.90398 0.00007 -0.00083 0.00072 -0.00011 1.90386 A13 1.93476 -0.00038 0.00091 -0.00075 0.00016 1.93492 A14 1.92070 0.00039 -0.00084 0.00098 0.00014 1.92083 A15 1.88204 0.00002 -0.00006 0.00008 0.00002 1.88206 A16 1.90479 -0.00007 0.00011 -0.00065 -0.00055 1.90424 A17 1.91291 -0.00001 0.00006 -0.00010 -0.00003 1.91288 A18 1.90948 0.00001 -0.00000 0.00011 0.00011 1.90959 A19 1.98968 0.00000 -0.00000 0.00000 -0.00000 1.98968 A20 1.87897 0.00000 -0.00003 0.00002 -0.00001 1.87895 A21 1.89022 0.00000 -0.00001 0.00005 0.00004 1.89026 A22 1.87927 -0.00001 -0.00002 -0.00008 -0.00010 1.87916 D1 3.07018 -0.00019 0.00252 0.00039 0.00291 3.07309 D2 0.98598 0.00009 0.00086 0.00154 0.00240 0.98838 D3 -1.06968 0.00013 0.00074 0.00189 0.00263 -1.06706 D4 -1.07011 -0.00019 0.00263 0.00043 0.00306 -1.06705 D5 3.12888 0.00009 0.00097 0.00158 0.00255 3.13143 D6 1.07321 0.00012 0.00084 0.00193 0.00278 1.07599 D7 3.07155 0.00000 0.00003 -0.00015 -0.00012 3.07143 D8 -1.15515 0.00000 0.00003 -0.00012 -0.00009 -1.15525 D9 0.94988 0.00000 0.00000 -0.00015 -0.00015 0.94973 D10 0.93112 -0.00000 -0.00002 -0.00025 -0.00027 0.93085 D11 2.98760 0.00000 -0.00002 -0.00022 -0.00024 2.98736 D12 -1.19055 -0.00000 -0.00005 -0.00025 -0.00030 -1.19085 D13 -1.41372 0.00100 0.00000 0.00000 0.00000 -1.41372 D14 0.71085 0.00047 0.00163 -0.00156 0.00007 0.71092 D15 2.77014 0.00044 0.00155 -0.00178 -0.00023 2.76991 D16 0.67446 0.00051 0.00173 -0.00125 0.00048 0.67495 D17 2.79904 -0.00002 0.00336 -0.00281 0.00055 2.79958 D18 -1.42486 -0.00005 0.00328 -0.00303 0.00025 -1.42461 D19 2.68929 0.00050 0.00190 -0.00157 0.00033 2.68962 D20 -1.46933 -0.00004 0.00353 -0.00314 0.00039 -1.46893 D21 0.58996 -0.00006 0.00345 -0.00335 0.00010 0.59006 D22 2.94583 -0.00024 0.00390 0.00493 0.00883 2.95466 D23 0.83210 0.00016 0.00230 0.00682 0.00912 0.84122 D24 -1.24833 0.00013 0.00234 0.00656 0.00891 -1.23942 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.009777 0.001800 NO RMS Displacement 0.002497 0.001200 NO Predicted change in Energy=-3.840261D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.329935 -0.629015 0.411906 2 6 0 0.396344 0.572568 0.803758 3 6 0 1.724018 0.256916 1.471639 4 8 0 1.493672 -0.069388 2.840870 5 1 0 2.301844 -0.429675 3.219042 6 6 0 -1.645778 -0.351275 -0.148011 7 1 0 -2.104320 -1.282552 -0.484776 8 1 0 -2.288315 0.073087 0.627519 9 1 0 -1.632858 0.354932 -0.995630 10 1 0 0.222641 -1.154334 -0.257620 11 1 0 2.215140 -0.574433 0.948789 12 1 0 2.379728 1.133954 1.398915 13 1 0 -0.217424 1.130992 1.516510 14 1 0 0.585045 1.246679 -0.051564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457680 0.000000 3 C 2.475203 1.519348 0.000000 4 O 3.088461 2.401262 1.426298 0.000000 5 H 3.853052 3.235586 1.964359 0.962270 0.000000 6 C 1.456740 2.435080 3.787966 4.343848 5.189115 7 H 2.092747 3.369735 4.566584 5.047498 5.818930 8 H 2.091575 2.736409 4.104283 4.384363 5.295122 9 H 2.155671 2.720813 4.167210 4.967290 5.819016 10 H 1.014674 2.034425 2.689999 3.520407 4.115263 11 H 2.601659 2.155148 1.098050 2.086997 2.276514 12 H 3.380018 2.145501 1.097470 2.076622 2.400805 13 H 2.080970 1.093876 2.129606 2.474407 3.417749 14 H 2.137808 1.105264 2.144071 3.305118 4.056405 6 7 8 9 10 6 C 0.000000 7 H 1.091306 0.000000 8 H 1.092878 1.763182 0.000000 9 H 1.103337 1.778932 1.773041 0.000000 10 H 2.036641 2.341535 2.931711 2.503081 0.000000 11 H 4.019883 4.605896 4.561096 4.410394 2.400367 12 H 4.561094 5.430882 4.848825 4.737253 3.554348 13 H 2.647251 3.659333 2.489589 2.986062 2.926415 14 H 2.745784 3.717172 3.177210 2.570130 2.436936 11 12 13 14 11 H 0.000000 12 H 1.774342 0.000000 13 H 3.024591 2.599814 0.000000 14 H 2.640903 2.310299 1.765275 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.8218692 2.3574258 2.2463850 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.5075335042 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.95D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000457 -0.000085 0.000362 Rot= 1.000000 -0.000251 -0.000071 0.000023 Ang= -0.03 deg. 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) = -249.776318914 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000523786 -0.000015531 0.000965341 2 6 0.000661244 -0.000324871 -0.001441810 3 6 -0.000024499 0.001429892 0.000730355 4 8 -0.000128406 -0.001075903 -0.000254670 5 1 0.000023649 0.000001541 0.000008373 6 6 0.000011704 -0.000011963 0.000004900 7 1 -0.000001641 0.000000574 -0.000001428 8 1 -0.000000660 0.000004012 -0.000001311 9 1 0.000003882 0.000005214 -0.000000937 10 1 -0.000004435 -0.000002598 0.000005735 11 1 -0.000013215 -0.000015666 -0.000009945 12 1 -0.000007045 -0.000003725 -0.000014012 13 1 -0.000011906 -0.000002718 0.000003731 14 1 0.000015115 0.000011742 0.000005679 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441810 RMS 0.000426726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001019172 RMS 0.000220679 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 32 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.24D-07 DEPred=-3.84D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.70D-02 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00121 0.00324 0.00351 0.01778 0.02300 Eigenvalues --- 0.04736 0.05236 0.05808 0.07080 0.07662 Eigenvalues --- 0.08680 0.10905 0.11718 0.12358 0.14690 Eigenvalues --- 0.15046 0.15966 0.16643 0.17350 0.20704 Eigenvalues --- 0.22809 0.25458 0.29961 0.31578 0.32703 Eigenvalues --- 0.33266 0.34220 0.34605 0.34798 0.35221 Eigenvalues --- 0.36129 0.37272 0.40115 0.45710 0.55208 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.10519657D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68582 -0.69805 0.01223 Iteration 1 RMS(Cart)= 0.00168127 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75462 0.00001 -0.00007 0.00006 -0.00001 2.75461 R2 2.75284 -0.00001 -0.00007 -0.00000 -0.00007 2.75277 R3 1.91746 -0.00000 -0.00002 0.00001 -0.00001 1.91744 R4 2.87115 0.00000 -0.00004 0.00002 -0.00002 2.87113 R5 2.06713 0.00001 0.00000 0.00003 0.00003 2.06716 R6 2.08865 0.00001 0.00005 -0.00000 0.00005 2.08870 R7 2.69531 0.00003 -0.00001 0.00005 0.00004 2.69535 R8 2.07501 0.00001 0.00002 0.00005 0.00008 2.07509 R9 2.07392 -0.00001 0.00001 -0.00004 -0.00004 2.07388 R10 1.81843 0.00002 0.00004 0.00002 0.00006 1.81849 R11 2.06227 0.00000 -0.00002 0.00002 -0.00000 2.06227 R12 2.06524 0.00000 0.00002 -0.00001 0.00001 2.06525 R13 2.08500 0.00000 0.00003 -0.00001 0.00002 2.08503 A1 1.97819 -0.00001 -0.00014 0.00006 -0.00008 1.97811 A2 1.91007 0.00001 0.00010 -0.00003 0.00008 1.91015 A3 1.91453 -0.00000 0.00009 -0.00004 0.00006 1.91458 A4 1.96308 0.00003 0.00027 -0.00005 0.00023 1.96331 A5 1.89274 -0.00041 0.00001 -0.00008 -0.00007 1.89267 A6 1.96037 0.00039 -0.00015 0.00017 0.00002 1.96039 A7 1.88593 -0.00003 0.00004 0.00012 0.00017 1.88610 A8 1.89410 -0.00001 -0.00012 -0.00018 -0.00031 1.89379 A9 1.86364 0.00001 -0.00007 0.00002 -0.00004 1.86359 A10 1.90541 0.00005 0.00015 0.00011 0.00027 1.90567 A11 1.91646 -0.00011 -0.00036 0.00016 -0.00020 1.91626 A12 1.90386 0.00007 -0.00002 -0.00015 -0.00017 1.90369 A13 1.93492 -0.00041 0.00005 -0.00015 -0.00010 1.93482 A14 1.92083 0.00040 0.00015 0.00003 0.00018 1.92101 A15 1.88206 0.00001 0.00002 -0.00000 0.00002 1.88207 A16 1.90424 -0.00001 -0.00038 0.00021 -0.00018 1.90406 A17 1.91288 0.00000 -0.00003 0.00008 0.00006 1.91293 A18 1.90959 0.00000 0.00007 -0.00003 0.00004 1.90962 A19 1.98968 -0.00001 -0.00000 -0.00008 -0.00008 1.98959 A20 1.87895 -0.00000 -0.00001 0.00002 0.00001 1.87896 A21 1.89026 0.00000 0.00003 0.00001 0.00003 1.89029 A22 1.87916 -0.00000 -0.00007 0.00001 -0.00006 1.87911 D1 3.07309 -0.00020 0.00182 0.00014 0.00195 3.07504 D2 0.98838 0.00010 0.00158 0.00006 0.00165 0.99003 D3 -1.06706 0.00011 0.00175 -0.00002 0.00173 -1.06532 D4 -1.06705 -0.00020 0.00191 0.00011 0.00202 -1.06503 D5 3.13143 0.00009 0.00168 0.00004 0.00172 3.13315 D6 1.07599 0.00011 0.00185 -0.00004 0.00180 1.07780 D7 3.07143 -0.00000 -0.00008 0.00007 -0.00001 3.07142 D8 -1.15525 0.00000 -0.00006 0.00012 0.00005 -1.15519 D9 0.94973 -0.00000 -0.00010 0.00006 -0.00004 0.94969 D10 0.93085 -0.00000 -0.00019 0.00009 -0.00009 0.93075 D11 2.98736 0.00000 -0.00017 0.00014 -0.00003 2.98733 D12 -1.19085 -0.00000 -0.00020 0.00008 -0.00013 -1.19098 D13 -1.41372 0.00102 0.00000 0.00000 0.00000 -1.41372 D14 0.71092 0.00047 -0.00007 -0.00001 -0.00008 0.71084 D15 2.76991 0.00046 -0.00027 -0.00001 -0.00028 2.76963 D16 0.67495 0.00051 0.00021 -0.00004 0.00017 0.67511 D17 2.79958 -0.00004 0.00014 -0.00005 0.00009 2.79967 D18 -1.42461 -0.00005 -0.00006 -0.00005 -0.00011 -1.42472 D19 2.68962 0.00050 0.00009 -0.00005 0.00004 2.68966 D20 -1.46893 -0.00004 0.00002 -0.00006 -0.00003 -1.46896 D21 0.59006 -0.00006 -0.00018 -0.00006 -0.00023 0.58983 D22 2.95466 -0.00024 0.00578 0.00008 0.00586 2.96051 D23 0.84122 0.00013 0.00609 -0.00010 0.00599 0.84721 D24 -1.23942 0.00012 0.00594 -0.00002 0.00592 -1.23350 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006410 0.001800 NO RMS Displacement 0.001680 0.001200 NO Predicted change in Energy=-1.077894D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.330773 -0.629283 0.412442 2 6 0 0.395717 0.572040 0.804688 3 6 0 1.723830 0.256291 1.471620 4 8 0 1.494710 -0.070910 2.840866 5 1 0 2.304907 -0.426283 3.219436 6 6 0 -1.645844 -0.350923 -0.148883 7 1 0 -2.104633 -1.281985 -0.485904 8 1 0 -2.288944 0.074078 0.625838 9 1 0 -1.631555 0.355100 -0.996648 10 1 0 0.222192 -1.155166 -0.256307 11 1 0 2.214643 -0.574746 0.947900 12 1 0 2.379265 1.133493 1.398685 13 1 0 -0.217841 1.130091 1.517941 14 1 0 0.584125 1.246659 -0.050332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457677 0.000000 3 C 2.475377 1.519335 0.000000 4 O 3.088917 2.401497 1.426320 0.000000 5 H 3.855806 3.236150 1.964286 0.962302 0.000000 6 C 1.456702 2.434981 3.788066 4.345122 5.192272 7 H 2.092755 3.369687 4.566762 5.048700 5.822870 8 H 2.091575 2.736304 4.104985 4.386730 5.299111 9 H 2.155592 2.720608 4.166619 4.968051 5.820796 10 H 1.014667 2.034469 2.689398 3.519573 4.117009 11 H 2.601698 2.155022 1.098091 2.086977 2.278171 12 H 3.379994 2.145349 1.097451 2.076755 2.398660 13 H 2.080932 1.093894 2.129732 2.474947 3.417842 14 H 2.137839 1.105291 2.143850 3.305174 4.056009 6 7 8 9 10 6 C 0.000000 7 H 1.091305 0.000000 8 H 1.092884 1.763192 0.000000 9 H 1.103349 1.778964 1.773019 0.000000 10 H 2.036640 2.341561 2.931727 2.503075 0.000000 11 H 4.019501 4.605662 4.561468 4.408982 2.399347 12 H 4.560697 5.430612 4.848900 4.736052 3.553861 13 H 2.647810 3.659711 2.490076 2.987031 2.926429 14 H 2.744948 3.716609 3.175953 2.568974 2.437660 11 12 13 14 11 H 0.000000 12 H 1.774370 0.000000 13 H 3.024631 2.599845 0.000000 14 H 2.640563 2.309758 1.765281 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.8350587 2.3564931 2.2457084 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.5015121139 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.93D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000312 -0.000026 0.000246 Rot= 1.000000 -0.000174 -0.000054 0.000010 Ang= -0.02 deg. 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) = -249.776319020 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000496079 -0.000017762 0.000979422 2 6 0.000642478 -0.000301393 -0.001427408 3 6 -0.000028185 0.001383083 0.000724080 4 8 -0.000118215 -0.001055989 -0.000276484 5 1 0.000001821 -0.000001239 -0.000000969 6 6 -0.000000333 0.000000302 -0.000000151 7 1 0.000000419 0.000000920 -0.000000236 8 1 -0.000000204 0.000000586 -0.000000568 9 1 -0.000000063 0.000000509 -0.000000594 10 1 -0.000000394 -0.000000298 0.000000743 11 1 -0.000001194 -0.000004603 -0.000001466 12 1 -0.000002496 -0.000000349 0.000001384 13 1 0.000000335 -0.000001802 0.000001969 14 1 0.000002112 -0.000001965 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427408 RMS 0.000419478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015111 RMS 0.000219442 Search for a local minimum. Step number 5 out of a maximum of 69 on scan point 32 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.07D-07 DEPred=-1.08D-07 R= 9.90D-01 Trust test= 9.90D-01 RLast= 1.12D-02 DXMaxT set to 1.14D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00125 0.00324 0.00351 0.01727 0.02299 Eigenvalues --- 0.04763 0.05238 0.05804 0.07079 0.07662 Eigenvalues --- 0.08686 0.10884 0.11687 0.12267 0.14649 Eigenvalues --- 0.15050 0.15901 0.16639 0.17346 0.20632 Eigenvalues --- 0.22696 0.25370 0.29974 0.31578 0.32705 Eigenvalues --- 0.33276 0.34221 0.34617 0.34802 0.35233 Eigenvalues --- 0.36156 0.37341 0.40113 0.45709 0.55164 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.36103312D-09. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.97134 0.02866 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004018 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75461 -0.00000 0.00000 -0.00001 -0.00001 2.75460 R2 2.75277 0.00000 0.00000 0.00000 0.00000 2.75277 R3 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 R4 2.87113 -0.00000 0.00000 0.00000 0.00000 2.87113 R5 2.06716 0.00000 -0.00000 0.00000 0.00000 2.06716 R6 2.08870 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 R7 2.69535 -0.00001 -0.00000 -0.00001 -0.00002 2.69534 R8 2.07509 0.00000 -0.00000 0.00001 0.00001 2.07510 R9 2.07388 -0.00000 0.00000 -0.00001 -0.00000 2.07388 R10 1.81849 0.00000 -0.00000 0.00000 0.00000 1.81849 R11 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R12 2.06525 0.00000 -0.00000 0.00000 0.00000 2.06525 R13 2.08503 0.00000 -0.00000 0.00000 0.00000 2.08503 A1 1.97811 -0.00000 0.00000 -0.00000 0.00000 1.97811 A2 1.91015 0.00000 -0.00000 0.00001 0.00001 1.91016 A3 1.91458 0.00000 -0.00000 0.00001 0.00001 1.91459 A4 1.96331 -0.00000 -0.00001 0.00002 0.00001 1.96332 A5 1.89267 -0.00039 0.00000 -0.00001 -0.00001 1.89266 A6 1.96039 0.00038 -0.00000 0.00000 0.00000 1.96039 A7 1.88610 -0.00004 -0.00000 -0.00002 -0.00002 1.88608 A8 1.89379 0.00002 0.00001 -0.00002 -0.00001 1.89378 A9 1.86359 0.00001 0.00000 0.00002 0.00002 1.86361 A10 1.90567 -0.00000 -0.00001 0.00001 -0.00000 1.90567 A11 1.91626 -0.00009 0.00001 -0.00003 -0.00002 1.91624 A12 1.90369 0.00009 0.00000 -0.00001 -0.00000 1.90369 A13 1.93482 -0.00040 0.00000 -0.00000 -0.00000 1.93482 A14 1.92101 0.00040 -0.00001 0.00000 -0.00000 1.92101 A15 1.88207 0.00000 -0.00000 0.00003 0.00003 1.88210 A16 1.90406 -0.00000 0.00001 -0.00002 -0.00002 1.90404 A17 1.91293 -0.00000 -0.00000 -0.00000 -0.00000 1.91293 A18 1.90962 0.00000 -0.00000 0.00000 0.00000 1.90963 A19 1.98959 0.00000 0.00000 0.00000 0.00000 1.98960 A20 1.87896 -0.00000 -0.00000 -0.00000 -0.00000 1.87896 A21 1.89029 -0.00000 -0.00000 0.00000 -0.00000 1.89029 A22 1.87911 -0.00000 0.00000 -0.00000 -0.00000 1.87911 D1 3.07504 -0.00021 -0.00006 0.00001 -0.00005 3.07499 D2 0.99003 0.00010 -0.00005 0.00002 -0.00002 0.99001 D3 -1.06532 0.00011 -0.00005 0.00000 -0.00005 -1.06537 D4 -1.06503 -0.00021 -0.00006 0.00003 -0.00003 -1.06506 D5 3.13315 0.00010 -0.00005 0.00004 -0.00001 3.13314 D6 1.07780 0.00011 -0.00005 0.00002 -0.00003 1.07776 D7 3.07142 0.00000 0.00000 -0.00001 -0.00001 3.07141 D8 -1.15519 0.00000 -0.00000 -0.00001 -0.00001 -1.15520 D9 0.94969 0.00000 0.00000 -0.00001 -0.00001 0.94968 D10 0.93075 -0.00000 0.00000 -0.00003 -0.00003 0.93073 D11 2.98733 -0.00000 0.00000 -0.00003 -0.00003 2.98730 D12 -1.19098 -0.00000 0.00000 -0.00003 -0.00003 -1.19101 D13 -1.41372 0.00102 -0.00000 0.00000 0.00000 -1.41372 D14 0.71084 0.00047 0.00000 -0.00002 -0.00001 0.71083 D15 2.76963 0.00047 0.00001 -0.00000 0.00000 2.76964 D16 0.67511 0.00050 -0.00000 -0.00001 -0.00002 0.67510 D17 2.79967 -0.00004 -0.00000 -0.00003 -0.00003 2.79964 D18 -1.42472 -0.00004 0.00000 -0.00002 -0.00001 -1.42473 D19 2.68966 0.00051 -0.00000 -0.00000 -0.00000 2.68966 D20 -1.46896 -0.00004 0.00000 -0.00002 -0.00002 -1.46898 D21 0.58983 -0.00004 0.00001 -0.00001 -0.00000 0.58983 D22 2.96051 -0.00024 -0.00017 -0.00002 -0.00019 2.96032 D23 0.84721 0.00012 -0.00017 0.00001 -0.00016 0.84705 D24 -1.23350 0.00012 -0.00017 -0.00003 -0.00020 -1.23370 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.093155D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4577 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4567 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0147 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5193 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1053 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4263 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0981 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0975 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9623 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1033 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3371 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4436 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.6974 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.4893 -DE/DX = 0.0 ! ! A5 A(1,2,13) 108.442 -DE/DX = -0.0004 ! ! A6 A(1,2,14) 112.3219 -DE/DX = 0.0004 ! ! A7 A(3,2,13) 108.0654 -DE/DX = 0.0 ! ! A8 A(3,2,14) 108.5062 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.776 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.187 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.7938 -DE/DX = -0.0001 ! ! A12 A(2,3,12) 109.0735 -DE/DX = 0.0001 ! ! A13 A(4,3,11) 110.8572 -DE/DX = -0.0004 ! ! A14 A(4,3,12) 110.0659 -DE/DX = 0.0004 ! ! A15 A(11,3,12) 107.8349 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.0946 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.603 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.4134 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.9954 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.6567 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3059 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.665 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 176.1868 -DE/DX = -0.0002 ! ! D2 D(6,1,2,13) 56.7245 -DE/DX = 0.0001 ! ! D3 D(6,1,2,14) -61.0385 -DE/DX = 0.0001 ! ! D4 D(10,1,2,3) -61.0215 -DE/DX = -0.0002 ! ! D5 D(10,1,2,13) 179.5162 -DE/DX = 0.0001 ! ! D6 D(10,1,2,14) 61.7532 -DE/DX = 0.0001 ! ! D7 D(2,1,6,7) 175.9795 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -66.1875 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.4132 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 53.3283 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 171.1612 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -68.2381 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -81.0 -DE/DX = 0.001 ! ! D14 D(1,2,3,11) 40.7283 -DE/DX = 0.0005 ! ! D15 D(1,2,3,12) 158.6884 -DE/DX = 0.0005 ! ! D16 D(13,2,3,4) 38.6812 -DE/DX = 0.0005 ! ! D17 D(13,2,3,11) 160.4095 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) -81.6305 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) 154.1062 -DE/DX = 0.0005 ! ! D20 D(14,2,3,11) -84.1655 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) 33.7946 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 169.6249 -DE/DX = -0.0002 ! ! D23 D(11,3,4,5) 48.5418 -DE/DX = 0.0001 ! ! D24 D(12,3,4,5) -70.6743 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01985617 RMS(Int)= 0.01632788 Iteration 2 RMS(Cart)= 0.00040554 RMS(Int)= 0.01632608 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.01632608 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.01632608 Iteration 1 RMS(Cart)= 0.01258308 RMS(Int)= 0.01040751 Iteration 2 RMS(Cart)= 0.00799639 RMS(Int)= 0.01154545 Iteration 3 RMS(Cart)= 0.00508771 RMS(Int)= 0.01324274 Iteration 4 RMS(Cart)= 0.00323986 RMS(Int)= 0.01458897 Iteration 5 RMS(Cart)= 0.00206437 RMS(Int)= 0.01552618 Iteration 6 RMS(Cart)= 0.00131589 RMS(Int)= 0.01615008 Iteration 7 RMS(Cart)= 0.00083901 RMS(Int)= 0.01655739 Iteration 8 RMS(Cart)= 0.00053504 RMS(Int)= 0.01682071 Iteration 9 RMS(Cart)= 0.00034123 RMS(Int)= 0.01699004 Iteration 10 RMS(Cart)= 0.00021764 RMS(Int)= 0.01709858 Iteration 11 RMS(Cart)= 0.00013882 RMS(Int)= 0.01716804 Iteration 12 RMS(Cart)= 0.00008855 RMS(Int)= 0.01721243 Iteration 13 RMS(Cart)= 0.00005648 RMS(Int)= 0.01724077 Iteration 14 RMS(Cart)= 0.00003603 RMS(Int)= 0.01725887 Iteration 15 RMS(Cart)= 0.00002298 RMS(Int)= 0.01727042 Iteration 16 RMS(Cart)= 0.00001466 RMS(Int)= 0.01727779 Iteration 17 RMS(Cart)= 0.00000935 RMS(Int)= 0.01728250 Iteration 18 RMS(Cart)= 0.00000597 RMS(Int)= 0.01728550 Iteration 19 RMS(Cart)= 0.00000381 RMS(Int)= 0.01728741 Iteration 20 RMS(Cart)= 0.00000243 RMS(Int)= 0.01728863 Iteration 21 RMS(Cart)= 0.00000155 RMS(Int)= 0.01728941 Iteration 22 RMS(Cart)= 0.00000099 RMS(Int)= 0.01728991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.321811 -0.617784 0.433834 2 6 0 0.415356 0.595207 0.766092 3 6 0 1.726782 0.299979 1.474333 4 8 0 1.452227 -0.145143 2.801904 5 1 0 2.254787 -0.516084 3.181845 6 6 0 -1.640457 -0.356210 -0.127204 7 1 0 -2.107830 -1.298420 -0.418667 8 1 0 -2.273756 0.106521 0.633955 9 1 0 -1.630012 0.311760 -1.005442 10 1 0 0.221757 -1.176103 -0.216163 11 1 0 2.236755 -0.521405 0.953649 12 1 0 2.379618 1.181212 1.432873 13 1 0 -0.228435 1.133764 1.467677 14 1 0 0.614819 1.281161 -0.077342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457792 0.000000 3 C 2.474198 1.519408 0.000000 4 O 2.996390 2.401614 1.426871 0.000000 5 H 3.768390 3.233316 1.964776 0.962318 0.000000 6 C 1.456712 2.435064 3.786000 4.264846 5.113540 7 H 2.092818 3.369859 4.565367 4.937219 5.710356 8 H 2.091592 2.736348 4.092427 4.318135 5.233267 9 H 2.155680 2.720700 4.173426 4.919841 5.771513 10 H 1.014733 2.034661 2.702165 3.418430 4.014386 11 H 2.612614 2.144643 1.098115 2.042818 2.228276 12 H 3.395906 2.155533 1.097490 2.119792 2.440348 13 H 2.036043 1.093952 2.125586 2.498078 3.439007 14 H 2.178203 1.105305 2.146363 3.320490 4.067172 6 7 8 9 10 6 C 0.000000 7 H 1.091398 0.000000 8 H 1.092955 1.763350 0.000000 9 H 1.103447 1.779128 1.773176 0.000000 10 H 2.036659 2.341569 2.931793 2.503147 0.000000 11 H 4.028436 4.621950 4.565217 4.414078 2.420187 12 H 4.578046 5.451051 4.842222 4.772678 3.596195 13 H 2.599513 3.606374 2.435910 2.959125 2.893696 14 H 2.787425 3.766106 3.198372 2.615410 2.492371 11 12 13 14 11 H 0.000000 12 H 1.774534 0.000000 13 H 3.013466 2.608717 0.000000 14 H 2.634931 2.324920 1.766320 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.2487240 2.4322892 2.2810900 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.9875354774 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.14D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.007361 0.017090 -0.007849 Rot= 0.999977 -0.006472 -0.000600 -0.001806 Ang= -0.77 deg. 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) = -249.775090801 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004076396 0.000803873 -0.005654481 2 6 -0.004542255 0.000836828 0.010067530 3 6 -0.001093746 -0.012711380 -0.003736225 4 8 0.000576031 0.007053280 0.002142503 5 1 -0.000036076 0.000368802 -0.000229028 6 6 -0.000103098 0.000356301 -0.000576036 7 1 0.000090174 0.000017935 0.000081603 8 1 0.000013641 0.000031918 0.000086713 9 1 -0.000239148 -0.000246765 0.000173406 10 1 -0.000279807 -0.000936564 -0.000530525 11 1 0.002076134 0.002743284 -0.004577342 12 1 -0.001389138 0.000462927 0.004796314 13 1 0.002272438 0.004877666 0.000406880 14 1 -0.001421544 -0.003658103 -0.002451311 ------------------------------------------------------------------- Cartesian Forces: Max 0.012711380 RMS 0.003497846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006695630 RMS 0.001913362 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 33 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00125 0.00324 0.00351 0.01727 0.02299 Eigenvalues --- 0.04783 0.05167 0.05904 0.07079 0.07663 Eigenvalues --- 0.08675 0.10887 0.11691 0.12257 0.14639 Eigenvalues --- 0.15078 0.15906 0.16629 0.17348 0.20562 Eigenvalues --- 0.22754 0.25335 0.29992 0.31563 0.32706 Eigenvalues --- 0.33273 0.34221 0.34618 0.34803 0.35233 Eigenvalues --- 0.36148 0.37336 0.40152 0.45706 0.55166 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.59984644D-03 EMin= 1.24744343D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04121769 RMS(Int)= 0.00145184 Iteration 2 RMS(Cart)= 0.00163875 RMS(Int)= 0.00032477 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00032477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032477 Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000683 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000752 Iteration 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000801 Iteration 6 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75483 -0.00036 0.00000 -0.00319 -0.00319 2.75164 R2 2.75279 0.00033 0.00000 -0.00062 -0.00062 2.75217 R3 1.91757 0.00071 0.00000 0.00015 0.00015 1.91772 R4 2.87127 -0.00023 0.00000 -0.00386 -0.00386 2.86740 R5 2.06727 0.00132 0.00000 0.00152 0.00152 2.06879 R6 2.08872 -0.00066 0.00000 0.00095 0.00095 2.08967 R7 2.69639 -0.00064 0.00000 -0.00417 -0.00417 2.69223 R8 2.07514 0.00108 0.00000 0.00215 0.00215 2.07728 R9 2.07396 -0.00064 0.00000 0.00026 0.00026 2.07421 R10 1.81852 -0.00026 0.00000 -0.00024 -0.00024 1.81828 R11 2.06244 -0.00008 0.00000 -0.00026 -0.00026 2.06218 R12 2.06539 0.00007 0.00000 0.00011 0.00011 2.06549 R13 2.08521 -0.00029 0.00000 0.00014 0.00014 2.08535 A1 1.97808 -0.00023 0.00000 -0.00046 -0.00046 1.97762 A2 1.91021 0.00078 0.00000 0.00299 0.00298 1.91320 A3 1.91452 -0.00040 0.00000 0.00181 0.00180 1.91633 A4 1.96169 0.00035 0.00000 0.00704 0.00632 1.96801 A5 1.83197 0.00467 0.00000 0.05147 0.05132 1.88329 A6 2.01941 -0.00470 0.00000 -0.04823 -0.04821 1.97120 A7 1.88038 -0.00177 0.00000 0.00596 0.00517 1.88555 A8 1.89708 0.00190 0.00000 -0.00830 -0.00888 1.88819 A9 1.86509 -0.00033 0.00000 -0.00275 -0.00212 1.86297 A10 1.90522 0.00061 0.00000 0.00670 0.00590 1.91112 A11 1.90197 -0.00087 0.00000 0.01012 0.00938 1.91135 A12 1.91749 0.00052 0.00000 -0.01702 -0.01753 1.89996 A13 1.87254 0.00490 0.00000 0.05574 0.05535 1.92788 A14 1.98241 -0.00487 0.00000 -0.04905 -0.04924 1.93317 A15 1.88225 -0.00012 0.00000 -0.00290 -0.00239 1.87986 A16 1.90405 -0.00045 0.00000 -0.00223 -0.00223 1.90182 A17 1.91291 -0.00021 0.00000 -0.00043 -0.00043 1.91248 A18 1.90956 -0.00014 0.00000 0.00027 0.00027 1.90984 A19 1.98960 0.00043 0.00000 0.00121 0.00121 1.99080 A20 1.87900 0.00006 0.00000 -0.00049 -0.00049 1.87852 A21 1.89031 -0.00008 0.00000 -0.00021 -0.00021 1.89010 A22 1.87914 -0.00007 0.00000 -0.00045 -0.00045 1.87869 D1 3.04279 0.00064 0.00000 0.03962 0.03968 3.08247 D2 1.00385 -0.00021 0.00000 -0.00181 -0.00236 1.00149 D3 -1.04705 -0.00040 0.00000 -0.00687 -0.00639 -1.05344 D4 -1.09733 0.00054 0.00000 0.04385 0.04391 -1.05342 D5 -3.13626 -0.00031 0.00000 0.00242 0.00187 -3.13439 D6 1.09602 -0.00050 0.00000 -0.00265 -0.00215 1.09387 D7 3.07141 0.00037 0.00000 0.00282 0.00282 3.07423 D8 -1.15520 0.00024 0.00000 0.00214 0.00214 -1.15307 D9 0.94967 0.00034 0.00000 0.00257 0.00257 0.95224 D10 0.93072 -0.00018 0.00000 -0.00207 -0.00207 0.92865 D11 2.98730 -0.00032 0.00000 -0.00275 -0.00275 2.98454 D12 -1.19101 -0.00022 0.00000 -0.00232 -0.00232 -1.19333 D13 -1.25664 -0.00670 0.00000 0.00000 0.00000 -1.25664 D14 0.78335 -0.00097 0.00000 0.07627 0.07636 0.85970 D15 2.84205 -0.00132 0.00000 0.06885 0.06876 2.91081 D16 0.75316 -0.00191 0.00000 0.06984 0.06987 0.82303 D17 2.79315 0.00382 0.00000 0.14611 0.14622 2.93937 D18 -1.43133 0.00346 0.00000 0.13870 0.13863 -1.29270 D19 2.76815 -0.00225 0.00000 0.06548 0.06550 2.83366 D20 -1.47504 0.00348 0.00000 0.14175 0.14186 -1.33318 D21 0.58366 0.00312 0.00000 0.13433 0.13427 0.71793 D22 2.92302 0.00157 0.00000 0.06429 0.06444 2.98746 D23 0.86445 -0.00046 0.00000 0.01755 0.01669 0.88113 D24 -1.21393 -0.00069 0.00000 0.01304 0.01375 -1.20019 Item Value Threshold Converged? Maximum Force 0.003546 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.112733 0.001800 NO RMS Displacement 0.040878 0.001200 NO Predicted change in Energy=-1.452964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.342136 -0.623961 0.449878 2 6 0 0.402556 0.580594 0.788585 3 6 0 1.722081 0.281287 1.475364 4 8 0 1.474708 -0.178703 2.800841 5 1 0 2.299661 -0.496576 3.180608 6 6 0 -1.645550 -0.349215 -0.138918 7 1 0 -2.119989 -1.287548 -0.430949 8 1 0 -2.287378 0.128579 0.605691 9 1 0 -1.610021 0.310716 -1.022651 10 1 0 0.206704 -1.197339 -0.182464 11 1 0 2.270830 -0.478595 0.901076 12 1 0 2.330834 1.194551 1.487689 13 1 0 -0.210264 1.173159 1.475468 14 1 0 0.607765 1.221505 -0.088874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456105 0.000000 3 C 2.476306 1.517365 0.000000 4 O 3.004364 2.403168 1.424665 0.000000 5 H 3.801606 3.237450 1.961256 0.962192 0.000000 6 C 1.456383 2.433011 3.787397 4.290368 5.158067 7 H 2.092120 3.367559 4.566922 4.959421 5.762143 8 H 2.091545 2.733772 4.105534 4.366508 5.297352 9 H 2.156269 2.721007 4.164595 4.937021 5.796958 10 H 1.014812 2.035274 2.689070 3.397876 4.022660 11 H 2.655617 2.150577 1.099251 2.081550 2.279786 12 H 3.395410 2.141015 1.097626 2.084021 2.393085 13 H 2.073370 1.094755 2.128237 2.534418 3.463415 14 H 2.144367 1.105808 2.138352 3.326052 4.062490 6 7 8 9 10 6 C 0.000000 7 H 1.091258 0.000000 8 H 1.093011 1.762969 0.000000 9 H 1.103520 1.778940 1.772988 0.000000 10 H 2.037659 2.341663 2.932523 2.506120 0.000000 11 H 4.054177 4.659183 4.607946 4.402811 2.439522 12 H 4.565160 5.445348 4.821006 4.755345 3.608667 13 H 2.642708 3.651925 2.482349 2.990606 2.922646 14 H 2.747197 3.721963 3.171555 2.572946 2.453654 11 12 13 14 11 H 0.000000 12 H 1.774016 0.000000 13 H 3.035464 2.541218 0.000000 14 H 2.576068 2.335646 1.765977 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.4946328 2.4137482 2.2681006 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.9017884068 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.85D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.009591 -0.003341 0.009224 Rot= 0.999992 -0.003573 -0.001562 0.000520 Ang= -0.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.776519774 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000393550 0.000146620 -0.000595704 2 6 -0.000879580 0.000661314 0.001517702 3 6 0.000319704 -0.001599575 -0.001041335 4 8 0.000049187 0.000565340 0.000114126 5 1 0.000031721 0.000114613 0.000111198 6 6 -0.000060666 0.000002805 -0.000133021 7 1 -0.000029612 -0.000019439 -0.000014807 8 1 0.000041557 -0.000011733 0.000006239 9 1 0.000016251 -0.000037480 0.000033721 10 1 -0.000004814 -0.000084586 0.000028923 11 1 0.000243482 0.000309405 -0.000119924 12 1 -0.000191397 0.000032112 0.000430340 13 1 0.000116531 0.000339603 -0.000213071 14 1 -0.000045915 -0.000419000 -0.000124387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599575 RMS 0.000461564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000727798 RMS 0.000197648 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 33 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.43D-03 DEPred=-1.45D-03 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 1.9224D+00 1.0296D+00 Trust test= 9.83D-01 RLast= 3.43D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00324 0.00352 0.01757 0.02292 Eigenvalues --- 0.04767 0.05240 0.05800 0.07073 0.07662 Eigenvalues --- 0.08696 0.10888 0.11721 0.12265 0.14675 Eigenvalues --- 0.15059 0.15911 0.16639 0.17345 0.20623 Eigenvalues --- 0.22706 0.25364 0.29981 0.31582 0.32708 Eigenvalues --- 0.33275 0.34221 0.34616 0.34800 0.35230 Eigenvalues --- 0.36146 0.37339 0.40117 0.45706 0.55166 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.38374583D-05 EMin= 1.24657831D-03 Quartic linear search produced a step of 0.11022. Iteration 1 RMS(Cart)= 0.02300090 RMS(Int)= 0.00062351 Iteration 2 RMS(Cart)= 0.00067375 RMS(Int)= 0.00004198 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00004198 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75164 -0.00002 -0.00035 -0.00005 -0.00040 2.75124 R2 2.75217 0.00006 -0.00007 -0.00047 -0.00054 2.75163 R3 1.91772 0.00003 0.00002 -0.00018 -0.00016 1.91756 R4 2.86740 0.00028 -0.00043 0.00094 0.00051 2.86792 R5 2.06879 -0.00002 0.00017 -0.00060 -0.00043 2.06836 R6 2.08967 -0.00015 0.00010 0.00004 0.00014 2.08982 R7 2.69223 -0.00002 -0.00046 0.00009 -0.00037 2.69185 R8 2.07728 -0.00003 0.00024 0.00002 0.00025 2.07754 R9 2.07421 -0.00007 0.00003 -0.00019 -0.00016 2.07405 R10 1.81828 0.00003 -0.00003 0.00047 0.00044 1.81872 R11 2.06218 0.00003 -0.00003 0.00009 0.00006 2.06224 R12 2.06549 -0.00003 0.00001 0.00003 0.00004 2.06553 R13 2.08535 -0.00005 0.00002 0.00009 0.00011 2.08546 A1 1.97762 0.00008 -0.00005 0.00021 0.00016 1.97777 A2 1.91320 0.00003 0.00033 0.00000 0.00033 1.91353 A3 1.91633 -0.00007 0.00020 0.00084 0.00104 1.91737 A4 1.96801 -0.00012 0.00070 -0.00012 0.00047 1.96848 A5 1.88329 0.00036 0.00566 0.00013 0.00576 1.88904 A6 1.97120 -0.00035 -0.00531 -0.00084 -0.00616 1.96504 A7 1.88555 0.00017 0.00057 0.00415 0.00462 1.89016 A8 1.88819 0.00001 -0.00098 -0.00375 -0.00481 1.88339 A9 1.86297 -0.00005 -0.00023 0.00079 0.00065 1.86361 A10 1.91112 -0.00003 0.00065 0.00023 0.00077 1.91189 A11 1.91135 0.00027 0.00103 0.00247 0.00341 1.91476 A12 1.89996 -0.00011 -0.00193 -0.00239 -0.00438 1.89559 A13 1.92788 0.00031 0.00610 -0.00183 0.00422 1.93210 A14 1.93317 -0.00041 -0.00543 0.00102 -0.00443 1.92874 A15 1.87986 -0.00003 -0.00026 0.00052 0.00032 1.88018 A16 1.90182 0.00010 -0.00025 -0.00027 -0.00051 1.90130 A17 1.91248 0.00004 -0.00005 0.00074 0.00069 1.91318 A18 1.90984 -0.00005 0.00003 0.00010 0.00013 1.90997 A19 1.99080 -0.00002 0.00013 -0.00077 -0.00063 1.99017 A20 1.87852 0.00001 -0.00005 -0.00009 -0.00014 1.87837 A21 1.89010 -0.00000 -0.00002 0.00026 0.00024 1.89034 A22 1.87869 0.00003 -0.00005 -0.00023 -0.00028 1.87841 D1 3.08247 0.00030 0.00437 0.03000 0.03438 3.11685 D2 1.00149 -0.00008 -0.00026 0.02483 0.02450 1.02599 D3 -1.05344 -0.00005 -0.00070 0.02426 0.02362 -1.02982 D4 -1.05342 0.00028 0.00484 0.03124 0.03609 -1.01733 D5 -3.13439 -0.00009 0.00021 0.02607 0.02621 -3.10819 D6 1.09387 -0.00006 -0.00024 0.02550 0.02533 1.11919 D7 3.07423 0.00003 0.00031 0.00062 0.00094 3.07516 D8 -1.15307 0.00003 0.00024 0.00101 0.00125 -1.15182 D9 0.95224 0.00002 0.00028 0.00027 0.00055 0.95279 D10 0.92865 -0.00002 -0.00023 -0.00015 -0.00038 0.92827 D11 2.98454 -0.00001 -0.00030 0.00023 -0.00007 2.98447 D12 -1.19333 -0.00002 -0.00026 -0.00051 -0.00077 -1.19410 D13 -1.25664 -0.00073 0.00000 0.00000 -0.00000 -1.25664 D14 0.85970 -0.00019 0.00842 -0.00056 0.00787 0.86757 D15 2.91081 -0.00014 0.00758 0.00009 0.00765 2.91847 D16 0.82303 -0.00024 0.00770 0.00284 0.01055 0.83357 D17 2.93937 0.00029 0.01612 0.00228 0.01841 2.95778 D18 -1.29270 0.00035 0.01528 0.00293 0.01820 -1.27450 D19 2.83366 -0.00020 0.00722 0.00398 0.01120 2.84485 D20 -1.33318 0.00033 0.01564 0.00342 0.01906 -1.31412 D21 0.71793 0.00039 0.01480 0.00407 0.01885 0.73678 D22 2.98746 0.00039 0.00710 0.07242 0.07954 3.06700 D23 0.88113 -0.00012 0.00184 0.07037 0.07210 0.95324 D24 -1.20019 -0.00002 0.00152 0.07025 0.07184 -1.12834 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.073931 0.001800 NO RMS Displacement 0.022775 0.001200 NO Predicted change in Energy=-3.158821D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.355094 -0.625019 0.461146 2 6 0 0.392874 0.576122 0.803829 3 6 0 1.721113 0.270930 1.471555 4 8 0 1.491311 -0.203395 2.794928 5 1 0 2.333096 -0.457453 3.186229 6 6 0 -1.646411 -0.344972 -0.150657 7 1 0 -2.123943 -1.281538 -0.443439 8 1 0 -2.296464 0.143770 0.579604 9 1 0 -1.590845 0.308173 -1.038461 10 1 0 0.200024 -1.207705 -0.156909 11 1 0 2.270038 -0.476255 0.880754 12 1 0 2.322394 1.188901 1.491091 13 1 0 -0.211584 1.169996 1.496605 14 1 0 0.593290 1.216899 -0.074931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.455895 0.000000 3 C 2.476750 1.517636 0.000000 4 O 3.005581 2.403889 1.424468 0.000000 5 H 3.831518 3.241692 1.960911 0.962427 0.000000 6 C 1.456100 2.432723 3.788288 4.306021 5.194607 7 H 2.092394 3.367632 4.567473 4.971868 5.806789 8 H 2.091408 2.733083 4.117363 4.401752 5.346849 9 H 2.155631 2.720473 4.155795 4.945327 5.816486 10 H 1.014727 2.035252 2.674317 3.374819 4.036019 11 H 2.662616 2.153407 1.099386 2.084449 2.306414 12 H 3.394118 2.137960 1.097538 2.080667 2.363068 13 H 2.077222 1.094529 2.131728 2.543952 3.461043 14 H 2.139970 1.105885 2.135055 3.325622 4.057776 6 7 8 9 10 6 C 0.000000 7 H 1.091290 0.000000 8 H 1.093033 1.762919 0.000000 9 H 1.103577 1.779165 1.772868 0.000000 10 H 2.038055 2.342727 2.932813 2.506438 0.000000 11 H 4.052113 4.659296 4.618232 4.382366 2.428317 12 H 4.560649 5.442002 4.822547 4.742125 3.600566 13 H 2.658445 3.664820 2.498151 3.011919 2.925233 14 H 2.731563 3.709628 3.151302 2.554333 2.457657 11 12 13 14 11 H 0.000000 12 H 1.774260 0.000000 13 H 3.041030 2.534054 0.000000 14 H 2.567409 2.333026 1.766281 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.6640476 2.4037271 2.2604804 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.8588530999 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.66D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.005876 0.001435 0.003294 Rot= 0.999995 -0.002982 -0.001262 0.000012 Ang= -0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.776551706 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000027321 -0.000077614 0.000034720 2 6 0.000058960 0.000074648 0.000027871 3 6 -0.000063770 0.000023622 -0.000171593 4 8 0.000062981 -0.000102815 0.000153714 5 1 -0.000067387 0.000013111 -0.000022256 6 6 -0.000076183 0.000048583 -0.000049308 7 1 0.000013787 -0.000004708 0.000006665 8 1 0.000010295 -0.000009355 0.000003646 9 1 0.000011050 -0.000015062 0.000013916 10 1 0.000014491 -0.000006788 0.000011872 11 1 -0.000007752 0.000060074 0.000043492 12 1 0.000028751 -0.000026336 0.000001120 13 1 0.000026084 0.000006444 -0.000019235 14 1 -0.000038627 0.000016196 -0.000034625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171593 RMS 0.000053088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152533 RMS 0.000034141 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 33 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.19D-05 DEPred=-3.16D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.9224D+00 4.6083D-01 Trust test= 1.01D+00 RLast= 1.54D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00128 0.00317 0.00352 0.01743 0.02294 Eigenvalues --- 0.04762 0.05253 0.05790 0.07075 0.07659 Eigenvalues --- 0.08692 0.10891 0.11729 0.12247 0.14671 Eigenvalues --- 0.15055 0.15919 0.16640 0.17344 0.20585 Eigenvalues --- 0.22697 0.25351 0.30029 0.31592 0.32699 Eigenvalues --- 0.33280 0.34225 0.34619 0.34806 0.35242 Eigenvalues --- 0.36175 0.37349 0.40118 0.45705 0.55183 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.21196102D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01086 -0.01086 Iteration 1 RMS(Cart)= 0.00151209 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75124 0.00005 -0.00000 0.00023 0.00023 2.75147 R2 2.75163 0.00005 -0.00001 0.00012 0.00012 2.75175 R3 1.91756 0.00000 -0.00000 0.00000 -0.00000 1.91756 R4 2.86792 -0.00003 0.00001 -0.00021 -0.00020 2.86772 R5 2.06836 -0.00002 -0.00000 -0.00007 -0.00007 2.06829 R6 2.08982 0.00003 0.00000 0.00004 0.00004 2.08986 R7 2.69185 0.00015 -0.00000 0.00050 0.00049 2.69235 R8 2.07754 -0.00007 0.00000 -0.00024 -0.00024 2.07730 R9 2.07405 -0.00001 -0.00000 -0.00003 -0.00003 2.07401 R10 1.81872 -0.00007 0.00000 -0.00013 -0.00013 1.81860 R11 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R12 2.06553 -0.00001 0.00000 -0.00002 -0.00002 2.06551 R13 2.08546 -0.00002 0.00000 -0.00007 -0.00007 2.08539 A1 1.97777 -0.00000 0.00000 -0.00000 -0.00000 1.97777 A2 1.91353 -0.00000 0.00000 -0.00015 -0.00015 1.91338 A3 1.91737 0.00001 0.00001 0.00007 0.00008 1.91745 A4 1.96848 -0.00011 0.00001 -0.00058 -0.00057 1.96791 A5 1.88904 0.00004 0.00006 0.00025 0.00031 1.88935 A6 1.96504 0.00001 -0.00007 -0.00026 -0.00032 1.96471 A7 1.89016 0.00002 0.00005 0.00019 0.00024 1.89040 A8 1.88339 0.00007 -0.00005 0.00046 0.00041 1.88379 A9 1.86361 -0.00003 0.00001 -0.00002 -0.00001 1.86360 A10 1.91189 0.00001 0.00001 0.00019 0.00020 1.91210 A11 1.91476 0.00001 0.00004 0.00011 0.00015 1.91491 A12 1.89559 0.00003 -0.00005 0.00027 0.00022 1.89581 A13 1.93210 -0.00002 0.00005 -0.00017 -0.00013 1.93197 A14 1.92874 -0.00000 -0.00005 -0.00015 -0.00020 1.92854 A15 1.88018 -0.00003 0.00000 -0.00024 -0.00023 1.87994 A16 1.90130 0.00002 -0.00001 0.00002 0.00001 1.90131 A17 1.91318 -0.00002 0.00001 -0.00012 -0.00011 1.91307 A18 1.90997 -0.00001 0.00000 -0.00005 -0.00005 1.90992 A19 1.99017 -0.00001 -0.00001 -0.00008 -0.00009 1.99008 A20 1.87837 0.00001 -0.00000 0.00004 0.00004 1.87841 A21 1.89034 0.00001 0.00000 0.00007 0.00007 1.89041 A22 1.87841 0.00002 -0.00000 0.00016 0.00015 1.87856 D1 3.11685 -0.00001 0.00037 0.00220 0.00257 3.11942 D2 1.02599 0.00001 0.00027 0.00216 0.00242 1.02841 D3 -1.02982 0.00001 0.00026 0.00217 0.00243 -1.02739 D4 -1.01733 -0.00000 0.00039 0.00217 0.00256 -1.01477 D5 -3.10819 0.00002 0.00028 0.00213 0.00241 -3.10578 D6 1.11919 0.00002 0.00027 0.00214 0.00242 1.12161 D7 3.07516 -0.00000 0.00001 -0.00003 -0.00002 3.07514 D8 -1.15182 -0.00001 0.00001 -0.00009 -0.00007 -1.15189 D9 0.95279 0.00000 0.00001 0.00002 0.00003 0.95282 D10 0.92827 0.00000 -0.00000 0.00012 0.00012 0.92839 D11 2.98447 -0.00000 -0.00000 0.00007 0.00007 2.98454 D12 -1.19410 0.00001 -0.00001 0.00018 0.00017 -1.19393 D13 -1.25664 0.00003 -0.00000 0.00000 0.00000 -1.25664 D14 0.86757 0.00001 0.00009 -0.00002 0.00006 0.86764 D15 2.91847 0.00000 0.00008 -0.00009 -0.00001 2.91846 D16 0.83357 0.00002 0.00011 0.00008 0.00019 0.83377 D17 2.95778 -0.00000 0.00020 0.00006 0.00026 2.95804 D18 -1.27450 -0.00001 0.00020 -0.00001 0.00019 -1.27432 D19 2.84485 0.00003 0.00012 0.00039 0.00051 2.84537 D20 -1.31412 0.00002 0.00021 0.00037 0.00057 -1.31354 D21 0.73678 0.00001 0.00020 0.00030 0.00050 0.73728 D22 3.06700 -0.00002 0.00086 -0.00179 -0.00093 3.06607 D23 0.95324 -0.00002 0.00078 -0.00194 -0.00116 0.95208 D24 -1.12834 0.00003 0.00078 -0.00144 -0.00066 -1.12900 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005337 0.001800 NO RMS Displacement 0.001512 0.001200 NO Predicted change in Energy=-2.107650D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.355716 -0.624667 0.462535 2 6 0 0.392226 0.576770 0.804745 3 6 0 1.720850 0.271092 1.471241 4 8 0 1.492263 -0.203763 2.794915 5 1 0 2.334241 -0.458846 3.184970 6 6 0 -1.646207 -0.344973 -0.151316 7 1 0 -2.123534 -1.281815 -0.443548 8 1 0 -2.297041 0.144785 0.577550 9 1 0 -1.589194 0.307024 -1.039825 10 1 0 0.200140 -1.208168 -0.154085 11 1 0 2.269228 -0.475860 0.879875 12 1 0 2.322505 1.188797 1.490714 13 1 0 -0.211642 1.170682 1.497941 14 1 0 0.591680 1.217398 -0.074368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456014 0.000000 3 C 2.476288 1.517530 0.000000 4 O 3.005359 2.404182 1.424729 0.000000 5 H 3.830799 3.241819 1.961102 0.962360 0.000000 6 C 1.456162 2.432873 3.788047 4.306995 5.194972 7 H 2.092369 3.367733 4.566972 4.972306 5.806478 8 H 2.091417 2.733201 4.118020 4.404204 5.348998 9 H 2.155598 2.720520 4.154893 4.945858 5.816252 10 H 1.014727 2.035254 2.672537 3.372686 4.033008 11 H 2.662077 2.153326 1.099259 2.084488 2.306074 12 H 3.393917 2.138015 1.097520 2.080738 2.363338 13 H 2.077523 1.094490 2.131783 2.544510 3.461639 14 H 2.139866 1.105904 2.135281 3.326189 4.058274 6 7 8 9 10 6 C 0.000000 7 H 1.091290 0.000000 8 H 1.093021 1.762933 0.000000 9 H 1.103540 1.779179 1.772928 0.000000 10 H 2.038163 2.342792 2.932863 2.506404 0.000000 11 H 4.051064 4.658045 4.618162 4.380135 2.426206 12 H 4.560635 5.441742 4.823281 4.741576 3.599339 13 H 2.659932 3.665986 2.499695 3.013937 2.925352 14 H 2.730396 3.708740 3.149636 2.552861 2.458257 11 12 13 14 11 H 0.000000 12 H 1.773991 0.000000 13 H 3.041023 2.534222 0.000000 14 H 2.567463 2.333678 1.766257 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.6692606 2.4034907 2.2602096 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.8553899751 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.66D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000277 0.000406 0.000449 Rot= 1.000000 -0.000072 -0.000061 -0.000034 Ang= -0.01 deg. 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) = -249.776551924 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000015377 -0.000009173 0.000043190 2 6 0.000019527 -0.000049072 -0.000030174 3 6 0.000001356 0.000077173 0.000008398 4 8 -0.000018893 -0.000040462 -0.000005814 5 1 -0.000004193 0.000004515 -0.000008069 6 6 -0.000024896 0.000008017 -0.000013965 7 1 0.000004482 0.000001060 0.000003405 8 1 0.000002361 -0.000001750 -0.000000699 9 1 0.000002486 0.000000870 0.000003130 10 1 0.000004661 -0.000002915 0.000002340 11 1 0.000005380 0.000001383 0.000000012 12 1 0.000018095 -0.000007747 0.000003804 13 1 0.000001303 0.000001845 -0.000001159 14 1 0.000003708 0.000016255 -0.000004400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077173 RMS 0.000019368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039565 RMS 0.000011961 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 33 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.18D-07 DEPred=-2.11D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.46D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00128 0.00298 0.00353 0.01775 0.02294 Eigenvalues --- 0.04779 0.05276 0.05784 0.07082 0.07657 Eigenvalues --- 0.08760 0.10401 0.11692 0.12087 0.14687 Eigenvalues --- 0.14828 0.15928 0.16643 0.17363 0.21694 Eigenvalues --- 0.23242 0.25077 0.29978 0.31612 0.32785 Eigenvalues --- 0.33376 0.34253 0.34572 0.34765 0.35213 Eigenvalues --- 0.36164 0.37983 0.39865 0.45685 0.54874 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.77547347D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09971 -0.09119 -0.00852 Iteration 1 RMS(Cart)= 0.00027842 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75147 0.00001 0.00002 -0.00002 0.00000 2.75147 R2 2.75175 0.00002 0.00001 0.00004 0.00005 2.75179 R3 1.91756 0.00000 -0.00000 0.00000 0.00000 1.91756 R4 2.86772 -0.00001 -0.00002 -0.00002 -0.00003 2.86769 R5 2.06829 -0.00000 -0.00001 0.00001 0.00000 2.06829 R6 2.08986 0.00001 0.00000 0.00004 0.00004 2.08990 R7 2.69235 0.00000 0.00005 0.00001 0.00006 2.69240 R8 2.07730 0.00000 -0.00002 0.00003 0.00000 2.07730 R9 2.07401 0.00000 -0.00000 0.00000 -0.00000 2.07401 R10 1.81860 -0.00001 -0.00001 -0.00000 -0.00001 1.81859 R11 2.06224 -0.00000 0.00000 -0.00001 -0.00001 2.06223 R12 2.06551 -0.00000 -0.00000 -0.00001 -0.00001 2.06550 R13 2.08539 -0.00000 -0.00001 -0.00000 -0.00001 2.08538 A1 1.97777 -0.00001 0.00000 -0.00003 -0.00003 1.97774 A2 1.91338 -0.00000 -0.00001 0.00002 0.00001 1.91339 A3 1.91745 0.00000 0.00002 0.00003 0.00005 1.91750 A4 1.96791 0.00001 -0.00005 0.00009 0.00004 1.96795 A5 1.88935 -0.00002 0.00008 -0.00007 0.00001 1.88936 A6 1.96471 0.00002 -0.00008 0.00012 0.00003 1.96475 A7 1.89040 -0.00000 0.00006 -0.00009 -0.00002 1.89038 A8 1.88379 -0.00001 -0.00000 -0.00001 -0.00001 1.88379 A9 1.86360 -0.00000 0.00000 -0.00006 -0.00006 1.86354 A10 1.91210 -0.00004 0.00003 -0.00018 -0.00016 1.91194 A11 1.91491 0.00001 0.00004 0.00000 0.00004 1.91495 A12 1.89581 0.00003 -0.00002 0.00022 0.00021 1.89601 A13 1.93197 -0.00000 0.00002 -0.00003 -0.00001 1.93197 A14 1.92854 0.00002 -0.00006 0.00005 -0.00001 1.92853 A15 1.87994 -0.00001 -0.00002 -0.00005 -0.00008 1.87987 A16 1.90131 -0.00001 -0.00000 -0.00006 -0.00007 1.90125 A17 1.91307 -0.00001 -0.00001 -0.00002 -0.00003 1.91304 A18 1.90992 -0.00000 -0.00000 -0.00001 -0.00001 1.90991 A19 1.99008 -0.00000 -0.00001 -0.00002 -0.00003 1.99005 A20 1.87841 0.00000 0.00000 0.00001 0.00001 1.87842 A21 1.89041 0.00000 0.00001 0.00003 0.00004 1.89045 A22 1.87856 0.00000 0.00001 0.00000 0.00002 1.87857 D1 3.11942 -0.00001 0.00055 -0.00004 0.00051 3.11993 D2 1.02841 0.00000 0.00045 0.00006 0.00051 1.02892 D3 -1.02739 0.00001 0.00044 0.00011 0.00056 -1.02683 D4 -1.01477 -0.00001 0.00056 0.00000 0.00056 -1.01420 D5 -3.10578 0.00000 0.00046 0.00010 0.00056 -3.10521 D6 1.12161 0.00001 0.00046 0.00015 0.00061 1.12222 D7 3.07514 -0.00000 0.00001 -0.00012 -0.00011 3.07503 D8 -1.15189 -0.00000 0.00000 -0.00012 -0.00012 -1.15201 D9 0.95282 -0.00000 0.00001 -0.00014 -0.00013 0.95270 D10 0.92839 0.00000 0.00001 -0.00015 -0.00014 0.92824 D11 2.98454 -0.00000 0.00001 -0.00015 -0.00015 2.98439 D12 -1.19393 -0.00000 0.00001 -0.00017 -0.00016 -1.19409 D13 -1.25664 0.00004 0.00000 0.00000 0.00000 -1.25664 D14 0.86764 0.00001 0.00007 -0.00015 -0.00008 0.86756 D15 2.91846 0.00002 0.00006 -0.00009 -0.00002 2.91844 D16 0.83377 0.00002 0.00011 -0.00009 0.00002 0.83378 D17 2.95804 -0.00000 0.00018 -0.00024 -0.00006 2.95798 D18 -1.27432 0.00000 0.00017 -0.00018 -0.00000 -1.27432 D19 2.84537 0.00001 0.00015 -0.00021 -0.00006 2.84530 D20 -1.31354 -0.00001 0.00022 -0.00036 -0.00014 -1.31369 D21 0.73728 -0.00000 0.00021 -0.00030 -0.00009 0.73719 D22 3.06607 -0.00001 0.00059 -0.00003 0.00056 3.06663 D23 0.95208 0.00001 0.00050 0.00011 0.00061 0.95268 D24 -1.12900 0.00001 0.00055 0.00016 0.00071 -1.12829 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-1.398675D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.456 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4562 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0147 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5175 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0945 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1059 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4247 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0993 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0975 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9624 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.093 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1035 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.318 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6284 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.8616 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.753 -DE/DX = 0.0 ! ! A5 A(1,2,13) 108.252 -DE/DX = 0.0 ! ! A6 A(1,2,14) 112.5698 -DE/DX = 0.0 ! ! A7 A(3,2,13) 108.312 -DE/DX = 0.0 ! ! A8 A(3,2,14) 107.9335 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.7763 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.555 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.7162 -DE/DX = 0.0 ! ! A12 A(2,3,12) 108.6216 -DE/DX = 0.0 ! ! A13 A(4,3,11) 110.6938 -DE/DX = 0.0 ! ! A14 A(4,3,12) 110.497 -DE/DX = 0.0 ! ! A15 A(11,3,12) 107.7129 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.9372 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.6108 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.4301 -DE/DX = 0.0 ! ! A19 A(1,6,9) 114.0234 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.625 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3123 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.6335 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.7296 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 58.9236 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -58.8649 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -58.1418 -DE/DX = 0.0 ! ! D5 D(10,1,2,13) -177.9478 -DE/DX = 0.0 ! ! D6 D(10,1,2,14) 64.2637 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 176.1926 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.9985 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.5928 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 53.1926 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 171.0015 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -68.4072 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -72.0002 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) 49.7118 -DE/DX = 0.0 ! ! D15 D(1,2,3,12) 167.2155 -DE/DX = 0.0 ! ! D16 D(13,2,3,4) 47.7713 -DE/DX = 0.0 ! ! D17 D(13,2,3,11) 169.4833 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) -73.0131 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) 163.0274 -DE/DX = 0.0 ! ! D20 D(14,2,3,11) -75.2606 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) 42.2431 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 175.6731 -DE/DX = 0.0 ! ! D23 D(11,3,4,5) 54.55 -DE/DX = 0.0 ! ! D24 D(12,3,4,5) -64.6869 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01944728 RMS(Int)= 0.01632785 Iteration 2 RMS(Cart)= 0.00041062 RMS(Int)= 0.01632610 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.01632610 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.01632610 Iteration 1 RMS(Cart)= 0.01231434 RMS(Int)= 0.01040718 Iteration 2 RMS(Cart)= 0.00782230 RMS(Int)= 0.01154480 Iteration 3 RMS(Cart)= 0.00497565 RMS(Int)= 0.01324199 Iteration 4 RMS(Cart)= 0.00316801 RMS(Int)= 0.01458824 Iteration 5 RMS(Cart)= 0.00201841 RMS(Int)= 0.01552551 Iteration 6 RMS(Cart)= 0.00128653 RMS(Int)= 0.01614946 Iteration 7 RMS(Cart)= 0.00082027 RMS(Int)= 0.01655682 Iteration 8 RMS(Cart)= 0.00052309 RMS(Int)= 0.01682019 Iteration 9 RMS(Cart)= 0.00033361 RMS(Int)= 0.01698954 Iteration 10 RMS(Cart)= 0.00021279 RMS(Int)= 0.01709811 Iteration 11 RMS(Cart)= 0.00013573 RMS(Int)= 0.01716758 Iteration 12 RMS(Cart)= 0.00008658 RMS(Int)= 0.01721198 Iteration 13 RMS(Cart)= 0.00005523 RMS(Int)= 0.01724034 Iteration 14 RMS(Cart)= 0.00003523 RMS(Int)= 0.01725844 Iteration 15 RMS(Cart)= 0.00002247 RMS(Int)= 0.01726999 Iteration 16 RMS(Cart)= 0.00001434 RMS(Int)= 0.01727737 Iteration 17 RMS(Cart)= 0.00000914 RMS(Int)= 0.01728207 Iteration 18 RMS(Cart)= 0.00000583 RMS(Int)= 0.01728507 Iteration 19 RMS(Cart)= 0.00000372 RMS(Int)= 0.01728699 Iteration 20 RMS(Cart)= 0.00000237 RMS(Int)= 0.01728821 Iteration 21 RMS(Cart)= 0.00000151 RMS(Int)= 0.01728899 Iteration 22 RMS(Cart)= 0.00000097 RMS(Int)= 0.01728948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.347983 -0.611836 0.484419 2 6 0 0.410606 0.598361 0.767753 3 6 0 1.721655 0.313183 1.476910 4 8 0 1.457074 -0.275522 2.747696 5 1 0 2.290364 -0.545502 3.146319 6 6 0 -1.641293 -0.350371 -0.131612 7 1 0 -2.127070 -1.295893 -0.378807 8 1 0 -2.283212 0.175509 0.579884 9 1 0 -1.586740 0.261602 -1.048410 10 1 0 0.199196 -1.225893 -0.110000 11 1 0 2.290592 -0.422684 0.891045 12 1 0 2.317616 1.233513 1.526493 13 1 0 -0.224301 1.173256 1.449246 14 1 0 0.623297 1.250733 -0.099594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456129 0.000000 3 C 2.474691 1.517590 0.000000 4 O 2.914405 2.403942 1.425297 0.000000 5 H 3.748464 3.240291 1.961554 0.962373 0.000000 6 C 1.456197 2.432948 3.786431 4.230353 5.122580 7 H 2.092426 3.367878 4.565687 4.864388 5.701169 8 H 2.091445 2.733268 4.106406 4.346559 5.293774 9 H 2.155685 2.720523 4.162377 4.895276 5.768804 10 H 1.014793 2.035448 2.684198 3.263723 3.929317 11 H 2.676416 2.142915 1.099285 2.040480 2.258615 12 H 3.405385 2.148439 1.097559 2.123453 2.406132 13 H 2.032915 1.094551 2.127730 2.571371 3.486792 14 H 2.180279 1.105947 2.137933 3.336420 4.067127 6 7 8 9 10 6 C 0.000000 7 H 1.091374 0.000000 8 H 1.093086 1.763092 0.000000 9 H 1.103633 1.779358 1.773084 0.000000 10 H 2.038235 2.342792 2.932954 2.506556 0.000000 11 H 4.063345 4.678756 4.623240 4.389014 2.453808 12 H 4.575036 5.457408 4.814879 4.776896 3.635174 13 H 2.613124 3.613724 2.447530 2.987581 2.892493 14 H 2.773612 3.758694 3.172632 2.600557 2.512697 11 12 13 14 11 H 0.000000 12 H 1.774123 0.000000 13 H 3.030396 2.543804 0.000000 14 H 2.561555 2.348441 1.767295 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.1538486 2.4790494 2.2927896 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.3509738202 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.85D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.008299 0.018080 -0.008660 Rot= 0.999976 -0.006579 -0.001087 -0.001677 Ang= -0.79 deg. 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) = -249.774902437 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004381293 0.000438570 -0.006654137 2 6 -0.005519099 0.001672887 0.011585447 3 6 0.000256167 -0.013582771 -0.005939177 4 8 0.000129373 0.007616208 0.003417259 5 1 0.000042610 0.000402127 -0.000113012 6 6 -0.000060076 0.000367860 -0.000705002 7 1 0.000090325 0.000014609 0.000081473 8 1 0.000021750 0.000051472 0.000094964 9 1 -0.000282444 -0.000237025 0.000179204 10 1 -0.000295436 -0.001002931 -0.000459986 11 1 0.001952387 0.003231718 -0.004161815 12 1 -0.001428202 -0.000106172 0.004747213 13 1 0.002224700 0.004828277 0.000164581 14 1 -0.001513347 -0.003694830 -0.002237012 ------------------------------------------------------------------- Cartesian Forces: Max 0.013582771 RMS 0.003868031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007651069 RMS 0.002068707 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 34 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00128 0.00298 0.00353 0.01773 0.02294 Eigenvalues --- 0.04799 0.05203 0.05884 0.07083 0.07658 Eigenvalues --- 0.08746 0.10390 0.11711 0.12085 0.14674 Eigenvalues --- 0.14844 0.15934 0.16636 0.17363 0.21595 Eigenvalues --- 0.23340 0.25042 0.29980 0.31612 0.32785 Eigenvalues --- 0.33375 0.34251 0.34573 0.34765 0.35219 Eigenvalues --- 0.36157 0.37982 0.39907 0.45683 0.54875 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.53529667D-03 EMin= 1.27561415D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04432980 RMS(Int)= 0.00151506 Iteration 2 RMS(Cart)= 0.00184820 RMS(Int)= 0.00031250 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00031250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031250 Iteration 1 RMS(Cart)= 0.00000932 RMS(Int)= 0.00000800 Iteration 2 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00001018 Iteration 4 RMS(Cart)= 0.00000241 RMS(Int)= 0.00001122 Iteration 5 RMS(Cart)= 0.00000154 RMS(Int)= 0.00001194 Iteration 6 RMS(Cart)= 0.00000098 RMS(Int)= 0.00001241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75169 -0.00025 0.00000 -0.00247 -0.00247 2.74921 R2 2.75181 0.00039 0.00000 0.00041 0.00041 2.75222 R3 1.91768 0.00072 0.00000 0.00032 0.00032 1.91800 R4 2.86783 0.00032 0.00000 -0.00209 -0.00209 2.86574 R5 2.06840 0.00135 0.00000 0.00146 0.00146 2.06986 R6 2.08994 -0.00072 0.00000 0.00125 0.00125 2.09119 R7 2.69342 -0.00040 0.00000 -0.00227 -0.00227 2.69115 R8 2.07735 0.00106 0.00000 0.00195 0.00195 2.07930 R9 2.07409 -0.00065 0.00000 -0.00004 -0.00004 2.07405 R10 1.81862 -0.00012 0.00000 -0.00023 -0.00023 1.81839 R11 2.06240 -0.00007 0.00000 -0.00032 -0.00032 2.06208 R12 2.06563 0.00007 0.00000 -0.00004 -0.00004 2.06560 R13 2.08556 -0.00029 0.00000 -0.00018 -0.00018 2.08539 A1 1.97771 -0.00033 0.00000 -0.00150 -0.00150 1.97621 A2 1.91344 0.00084 0.00000 0.00376 0.00376 1.91720 A3 1.91744 -0.00041 0.00000 0.00217 0.00216 1.91960 A4 1.96580 0.00074 0.00000 0.00807 0.00735 1.97315 A5 1.82915 0.00486 0.00000 0.04969 0.04947 1.87862 A6 2.02399 -0.00516 0.00000 -0.04758 -0.04754 1.97645 A7 1.88480 -0.00169 0.00000 0.00718 0.00637 1.89117 A8 1.88723 0.00170 0.00000 -0.00885 -0.00938 1.87785 A9 1.86505 -0.00033 0.00000 -0.00375 -0.00314 1.86191 A10 1.91122 0.00098 0.00000 0.00595 0.00519 1.91641 A11 1.90061 -0.00082 0.00000 0.01138 0.01068 1.91129 A12 1.90988 0.00038 0.00000 -0.01384 -0.01431 1.89557 A13 1.87000 0.00512 0.00000 0.05314 0.05274 1.92274 A14 1.98981 -0.00535 0.00000 -0.04913 -0.04928 1.94054 A15 1.88007 -0.00011 0.00000 -0.00398 -0.00348 1.87658 A16 1.90122 -0.00045 0.00000 -0.00293 -0.00293 1.89829 A17 1.91302 -0.00022 0.00000 -0.00067 -0.00067 1.91235 A18 1.90984 -0.00017 0.00000 -0.00032 -0.00032 1.90952 A19 1.99006 0.00048 0.00000 0.00085 0.00085 1.99091 A20 1.87847 0.00007 0.00000 -0.00016 -0.00016 1.87831 A21 1.89046 -0.00010 0.00000 0.00036 0.00036 1.89082 A22 1.87860 -0.00008 0.00000 -0.00010 -0.00010 1.87851 D1 3.08756 0.00095 0.00000 0.05363 0.05371 3.14127 D2 1.04294 -0.00034 0.00000 0.01090 0.01036 1.05330 D3 -1.00851 -0.00042 0.00000 0.00768 0.00815 -1.00036 D4 -1.04663 0.00082 0.00000 0.05820 0.05827 -0.98836 D5 -3.09126 -0.00047 0.00000 0.01546 0.01492 -3.07633 D6 1.14048 -0.00055 0.00000 0.01225 0.01271 1.15319 D7 3.07503 0.00038 0.00000 0.00351 0.00351 3.07854 D8 -1.15201 0.00024 0.00000 0.00274 0.00274 -1.14926 D9 0.95269 0.00034 0.00000 0.00295 0.00295 0.95565 D10 0.92824 -0.00018 0.00000 -0.00193 -0.00193 0.92631 D11 2.98439 -0.00032 0.00000 -0.00270 -0.00270 2.98169 D12 -1.19409 -0.00022 0.00000 -0.00249 -0.00249 -1.19658 D13 -1.09956 -0.00765 0.00000 0.00000 -0.00000 -1.09956 D14 0.93998 -0.00143 0.00000 0.07366 0.07375 1.01373 D15 2.99087 -0.00182 0.00000 0.06755 0.06747 3.05834 D16 0.91177 -0.00236 0.00000 0.06939 0.06942 0.98119 D17 2.95131 0.00386 0.00000 0.14305 0.14317 3.09448 D18 -1.28099 0.00347 0.00000 0.13694 0.13689 -1.14409 D19 2.92396 -0.00274 0.00000 0.06415 0.06417 2.98813 D20 -1.31968 0.00348 0.00000 0.13781 0.13792 -1.18176 D21 0.73121 0.00309 0.00000 0.13170 0.13164 0.86285 D22 3.02896 0.00185 0.00000 0.07728 0.07738 3.10634 D23 0.97021 -0.00059 0.00000 0.03054 0.02974 0.99996 D24 -1.10817 -0.00072 0.00000 0.02882 0.02951 -1.07866 Item Value Threshold Converged? Maximum Force 0.003544 0.000450 NO RMS Force 0.001251 0.000300 NO Maximum Displacement 0.106252 0.001800 NO RMS Displacement 0.043879 0.001200 NO Predicted change in Energy=-1.418307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.372445 -0.617220 0.504999 2 6 0 0.394838 0.584445 0.794445 3 6 0 1.719308 0.294100 1.473562 4 8 0 1.488747 -0.312889 2.741023 5 1 0 2.337645 -0.519373 3.144342 6 6 0 -1.645534 -0.342718 -0.146947 7 1 0 -2.140276 -1.283558 -0.393492 8 1 0 -2.296071 0.202668 0.541640 9 1 0 -1.558727 0.256115 -1.069803 10 1 0 0.179900 -1.249793 -0.065012 11 1 0 2.320088 -0.372882 0.837247 12 1 0 2.272398 1.236130 1.579677 13 1 0 -0.206478 1.208922 1.463910 14 1 0 0.606408 1.194507 -0.104247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454820 0.000000 3 C 2.478719 1.516483 0.000000 4 O 2.925142 2.406452 1.424096 0.000000 5 H 3.784216 3.242674 1.958465 0.962252 0.000000 6 C 1.456413 2.430837 3.788634 4.262039 5.170059 7 H 2.092012 3.365624 4.568509 4.892564 5.757779 8 H 2.091386 2.729589 4.123118 4.407713 5.363462 9 H 2.156381 2.720227 4.149176 4.912561 5.791555 10 H 1.014961 2.036981 2.668443 3.234919 3.935649 11 H 2.723935 2.150557 1.100317 2.078242 2.311808 12 H 3.403679 2.136941 1.097538 2.088610 2.352493 13 H 2.069263 1.095325 2.132051 2.611649 3.504770 14 H 2.147484 1.106609 2.130437 3.338611 4.060530 6 7 8 9 10 6 C 0.000000 7 H 1.091207 0.000000 8 H 1.093068 1.762841 0.000000 9 H 1.103539 1.779378 1.772930 0.000000 10 H 2.040026 2.343556 2.933957 2.510017 0.000000 11 H 4.086038 4.715813 4.661284 4.367800 2.482629 12 H 4.563352 5.451047 4.797549 4.760010 3.641890 13 H 2.659573 3.660870 2.495903 3.025908 2.920988 14 H 2.726926 3.710625 3.134533 2.549644 2.481542 11 12 13 14 11 H 0.000000 12 H 1.772680 0.000000 13 H 3.046038 2.481727 0.000000 14 H 2.505957 2.369147 1.766383 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.4224859 2.4565695 2.2760589 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.2004119520 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.62D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.010749 -0.001170 0.009198 Rot= 0.999987 -0.004439 -0.002307 0.000155 Ang= -0.57 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.776301162 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000889030 0.000205931 -0.001808981 2 6 -0.001646882 0.001357683 0.002788138 3 6 0.000871428 -0.003172129 -0.001730852 4 8 0.000057516 0.001638623 0.000518752 5 1 0.000112034 0.000113011 0.000149878 6 6 0.000261057 -0.000101020 -0.000020540 7 1 -0.000042430 -0.000016204 -0.000023929 8 1 -0.000007452 0.000030165 0.000018031 9 1 -0.000020805 -0.000024504 0.000002041 10 1 -0.000063903 -0.000071401 0.000072490 11 1 0.000010810 0.000268528 -0.000119466 12 1 -0.000347640 0.000043115 0.000410227 13 1 0.000142428 0.000287218 -0.000178665 14 1 -0.000215190 -0.000559017 -0.000077125 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172129 RMS 0.000902806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001812592 RMS 0.000422002 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 34 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.40D-03 DEPred=-1.42D-03 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 1.9224D+00 1.0378D+00 Trust test= 9.86D-01 RLast= 3.46D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00298 0.00353 0.01801 0.02287 Eigenvalues --- 0.04784 0.05270 0.05788 0.07079 0.07662 Eigenvalues --- 0.08772 0.10381 0.11705 0.12076 0.14678 Eigenvalues --- 0.14860 0.15932 0.16641 0.17359 0.21704 Eigenvalues --- 0.23212 0.25068 0.29985 0.31618 0.32777 Eigenvalues --- 0.33374 0.34252 0.34559 0.34763 0.35218 Eigenvalues --- 0.36155 0.37980 0.39878 0.45688 0.54877 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.47185143D-05 EMin= 1.27945967D-03 Quartic linear search produced a step of 0.11617. Iteration 1 RMS(Cart)= 0.02722418 RMS(Int)= 0.00070210 Iteration 2 RMS(Cart)= 0.00082763 RMS(Int)= 0.00004216 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00004216 Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74921 -0.00020 -0.00029 -0.00030 -0.00058 2.74863 R2 2.75222 -0.00018 0.00005 -0.00110 -0.00106 2.75117 R3 1.91800 -0.00003 0.00004 -0.00030 -0.00026 1.91774 R4 2.86574 0.00048 -0.00024 0.00148 0.00124 2.86697 R5 2.06986 -0.00002 0.00017 -0.00070 -0.00053 2.06934 R6 2.09119 -0.00029 0.00015 -0.00020 -0.00006 2.09113 R7 2.69115 -0.00018 -0.00026 -0.00042 -0.00068 2.69047 R8 2.07930 -0.00009 0.00023 -0.00024 -0.00001 2.07929 R9 2.07405 -0.00010 -0.00000 -0.00028 -0.00028 2.07376 R10 1.81839 0.00014 -0.00003 0.00056 0.00053 1.81892 R11 2.06208 0.00004 -0.00004 0.00006 0.00002 2.06210 R12 2.06560 0.00003 -0.00000 0.00022 0.00022 2.06582 R13 2.08539 -0.00002 -0.00002 0.00018 0.00016 2.08555 A1 1.97621 0.00007 -0.00017 0.00030 0.00012 1.97633 A2 1.91720 0.00007 0.00044 0.00015 0.00059 1.91778 A3 1.91960 -0.00010 0.00025 0.00102 0.00127 1.92087 A4 1.97315 -0.00019 0.00085 -0.00134 -0.00059 1.97255 A5 1.87862 0.00081 0.00575 0.00044 0.00616 1.88478 A6 1.97645 -0.00086 -0.00552 -0.00195 -0.00748 1.96896 A7 1.89117 0.00017 0.00074 0.00390 0.00454 1.89570 A8 1.87785 0.00015 -0.00109 -0.00194 -0.00311 1.87474 A9 1.86191 -0.00005 -0.00037 0.00136 0.00108 1.86299 A10 1.91641 0.00036 0.00060 0.00153 0.00204 1.91845 A11 1.91129 0.00012 0.00124 0.00019 0.00134 1.91263 A12 1.89557 -0.00041 -0.00166 -0.00300 -0.00472 1.89085 A13 1.92274 0.00065 0.00613 -0.00239 0.00369 1.92643 A14 1.94054 -0.00088 -0.00572 0.00173 -0.00402 1.93652 A15 1.87658 0.00015 -0.00040 0.00191 0.00157 1.87815 A16 1.89829 0.00004 -0.00034 -0.00096 -0.00130 1.89699 A17 1.91235 0.00005 -0.00008 0.00074 0.00066 1.91301 A18 1.90952 -0.00002 -0.00004 0.00043 0.00040 1.90991 A19 1.99091 0.00002 0.00010 -0.00074 -0.00064 1.99026 A20 1.87831 -0.00001 -0.00002 -0.00021 -0.00022 1.87809 A21 1.89082 -0.00004 0.00004 0.00029 0.00033 1.89115 A22 1.87851 -0.00001 -0.00001 -0.00051 -0.00052 1.87798 D1 3.14127 0.00050 0.00624 0.03869 0.04494 -3.09697 D2 1.05330 -0.00015 0.00120 0.03435 0.03548 1.08878 D3 -1.00036 -0.00012 0.00095 0.03352 0.03454 -0.96582 D4 -0.98836 0.00048 0.00677 0.04035 0.04712 -0.94124 D5 -3.07633 -0.00017 0.00173 0.03600 0.03767 -3.03867 D6 1.15319 -0.00014 0.00148 0.03518 0.03672 1.18991 D7 3.07854 0.00004 0.00041 0.00121 0.00162 3.08016 D8 -1.14926 0.00005 0.00032 0.00165 0.00197 -1.14730 D9 0.95565 0.00004 0.00034 0.00080 0.00115 0.95679 D10 0.92631 -0.00002 -0.00022 0.00003 -0.00019 0.92612 D11 2.98169 -0.00002 -0.00031 0.00047 0.00016 2.98185 D12 -1.19658 -0.00003 -0.00029 -0.00037 -0.00066 -1.19724 D13 -1.09956 -0.00181 -0.00000 0.00000 0.00000 -1.09956 D14 1.01373 -0.00070 0.00857 -0.00186 0.00672 1.02045 D15 3.05834 -0.00069 0.00784 -0.00118 0.00665 3.06500 D16 0.98119 -0.00079 0.00806 0.00235 0.01042 0.99161 D17 3.09448 0.00032 0.01663 0.00049 0.01714 3.11162 D18 -1.14409 0.00033 0.01590 0.00118 0.01708 -1.12702 D19 2.98813 -0.00068 0.00745 0.00491 0.01236 3.00050 D20 -1.18176 0.00043 0.01602 0.00305 0.01908 -1.16268 D21 0.86285 0.00044 0.01529 0.00374 0.01902 0.88187 D22 3.10634 0.00064 0.00899 0.07758 0.08659 -3.09026 D23 0.99996 -0.00015 0.00346 0.07788 0.08123 1.08119 D24 -1.07866 -0.00020 0.00343 0.07595 0.07946 -0.99920 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.074274 0.001800 NO RMS Displacement 0.026975 0.001200 NO Predicted change in Energy=-3.824916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.387679 -0.616112 0.520638 2 6 0 0.383151 0.582141 0.813236 3 6 0 1.719014 0.283199 1.467307 4 8 0 1.511925 -0.340648 2.730221 5 1 0 2.367147 -0.480068 3.149300 6 6 0 -1.644112 -0.338713 -0.160491 7 1 0 -2.142609 -1.277824 -0.406105 8 1 0 -2.304012 0.221091 0.507493 9 1 0 -1.532343 0.248429 -1.088262 10 1 0 0.171373 -1.260425 -0.029081 11 1 0 2.313453 -0.369436 0.810499 12 1 0 2.266706 1.227314 1.581059 13 1 0 -0.206798 1.206293 1.492588 14 1 0 0.584582 1.193215 -0.087059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454511 0.000000 3 C 2.478528 1.517137 0.000000 4 O 2.926881 2.408423 1.423735 0.000000 5 H 3.810176 3.243721 1.957487 0.962533 0.000000 6 C 1.455854 2.430209 3.787759 4.279812 5.202394 7 H 2.092007 3.365371 4.567121 4.906165 5.797863 8 H 2.091271 2.728494 4.136404 4.451679 5.412069 9 H 2.155515 2.719591 4.135633 4.918880 5.804624 10 H 1.014825 2.037007 2.648989 3.202626 3.941127 11 H 2.727817 2.152109 1.100313 2.080531 2.342032 12 H 3.401246 2.133912 1.097387 2.085371 2.320479 13 H 2.073298 1.095045 2.135765 2.622741 3.494811 14 H 2.142020 1.106579 2.128643 3.339127 4.056037 6 7 8 9 10 6 C 0.000000 7 H 1.091217 0.000000 8 H 1.093184 1.762799 0.000000 9 H 1.103624 1.779666 1.772753 0.000000 10 H 2.040296 2.344560 2.934337 2.510209 0.000000 11 H 4.075057 4.707630 4.664924 4.333266 2.467238 12 H 4.558502 5.446705 4.801718 4.745130 3.629299 13 H 2.680595 3.677395 2.517805 3.055382 2.922873 14 H 2.705416 3.693967 3.105236 2.525152 2.488865 11 12 13 14 11 H 0.000000 12 H 1.773572 0.000000 13 H 3.049563 2.475175 0.000000 14 H 2.497296 2.369245 1.766844 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.6001388 2.4467509 2.2679482 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.1716807348 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.57D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.006395 0.003895 0.003846 Rot= 0.999991 -0.003730 -0.001795 -0.000315 Ang= -0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.776333756 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000518820 -0.000079319 -0.001099668 2 6 -0.000637514 0.000587229 0.001471807 3 6 0.000172528 -0.001352362 -0.001251166 4 8 0.000164669 0.001032282 0.000671345 5 1 -0.000103413 -0.000082904 -0.000000442 6 6 0.000053537 -0.000045149 0.000065696 7 1 -0.000030746 -0.000007337 -0.000019172 8 1 -0.000004080 0.000002862 -0.000001726 9 1 -0.000009824 -0.000010778 -0.000008442 10 1 -0.000022489 0.000003881 0.000011604 11 1 -0.000040392 0.000049971 0.000060353 12 1 -0.000042403 -0.000053976 0.000032297 13 1 0.000000545 0.000029365 0.000021658 14 1 -0.000019238 -0.000073765 0.000045856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471807 RMS 0.000473628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001041082 RMS 0.000230608 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 34 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.26D-05 DEPred=-3.82D-05 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.9224D+00 5.3443D-01 Trust test= 8.52D-01 RLast= 1.78D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00162 0.00293 0.00352 0.01658 0.02277 Eigenvalues --- 0.04771 0.05280 0.05775 0.07082 0.07657 Eigenvalues --- 0.08772 0.10397 0.11691 0.12051 0.14675 Eigenvalues --- 0.14861 0.15948 0.16641 0.17363 0.21676 Eigenvalues --- 0.23066 0.25068 0.30099 0.31573 0.32711 Eigenvalues --- 0.33362 0.34255 0.34537 0.34761 0.35218 Eigenvalues --- 0.36164 0.37969 0.39873 0.45687 0.54900 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.86770137D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77664 0.22336 Iteration 1 RMS(Cart)= 0.00519344 RMS(Int)= 0.00005965 Iteration 2 RMS(Cart)= 0.00006066 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000162 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74863 0.00006 0.00013 0.00004 0.00017 2.74880 R2 2.75117 -0.00004 0.00024 -0.00036 -0.00013 2.75104 R3 1.91774 -0.00002 0.00006 -0.00010 -0.00004 1.91770 R4 2.86697 0.00000 -0.00028 0.00036 0.00009 2.86706 R5 2.06934 0.00003 0.00012 -0.00007 0.00005 2.06938 R6 2.09113 -0.00008 0.00001 -0.00036 -0.00034 2.09079 R7 2.69047 0.00017 0.00015 0.00023 0.00038 2.69085 R8 2.07929 -0.00009 0.00000 -0.00041 -0.00041 2.07888 R9 2.07376 -0.00006 0.00006 -0.00018 -0.00012 2.07364 R10 1.81892 -0.00008 -0.00012 -0.00010 -0.00022 1.81871 R11 2.06210 0.00002 -0.00000 0.00009 0.00009 2.06219 R12 2.06582 0.00000 -0.00005 0.00005 0.00000 2.06582 R13 2.08555 0.00000 -0.00004 0.00003 -0.00000 2.08554 A1 1.97633 0.00010 -0.00003 0.00071 0.00068 1.97702 A2 1.91778 -0.00002 -0.00013 0.00017 0.00004 1.91782 A3 1.92087 -0.00003 -0.00028 0.00022 -0.00007 1.92080 A4 1.97255 -0.00014 0.00013 -0.00090 -0.00076 1.97179 A5 1.88478 0.00046 -0.00138 0.00173 0.00036 1.88514 A6 1.96896 -0.00037 0.00167 -0.00174 -0.00006 1.96890 A7 1.89570 0.00005 -0.00101 0.00094 -0.00007 1.89563 A8 1.87474 0.00004 0.00070 -0.00030 0.00040 1.87514 A9 1.86299 -0.00002 -0.00024 0.00043 0.00019 1.86318 A10 1.91845 0.00009 -0.00045 0.00055 0.00010 1.91855 A11 1.91263 0.00006 -0.00030 0.00047 0.00017 1.91280 A12 1.89085 -0.00008 0.00105 -0.00079 0.00026 1.89112 A13 1.92643 0.00037 -0.00082 0.00100 0.00018 1.92661 A14 1.93652 -0.00046 0.00090 -0.00177 -0.00087 1.93565 A15 1.87815 0.00001 -0.00035 0.00052 0.00017 1.87832 A16 1.89699 0.00015 0.00029 0.00080 0.00109 1.89808 A17 1.91301 0.00004 -0.00015 0.00032 0.00017 1.91318 A18 1.90991 -0.00000 -0.00009 0.00006 -0.00003 1.90988 A19 1.99026 0.00001 0.00014 0.00005 0.00019 1.99046 A20 1.87809 -0.00001 0.00005 -0.00013 -0.00008 1.87801 A21 1.89115 -0.00003 -0.00007 -0.00019 -0.00026 1.89089 A22 1.87798 -0.00000 0.00012 -0.00013 -0.00001 1.87797 D1 -3.09697 0.00019 -0.01004 0.00523 -0.00481 -3.10178 D2 1.08878 -0.00010 -0.00792 0.00344 -0.00448 1.08430 D3 -0.96582 -0.00015 -0.00771 0.00281 -0.00491 -0.97073 D4 -0.94124 0.00021 -0.01053 0.00615 -0.00437 -0.94561 D5 -3.03867 -0.00008 -0.00841 0.00436 -0.00405 -3.04272 D6 1.18991 -0.00013 -0.00820 0.00373 -0.00447 1.18544 D7 3.08016 0.00002 -0.00036 0.00144 0.00108 3.08124 D8 -1.14730 0.00002 -0.00044 0.00150 0.00106 -1.14623 D9 0.95679 0.00002 -0.00026 0.00142 0.00116 0.95796 D10 0.92612 -0.00001 0.00004 0.00055 0.00059 0.92671 D11 2.98185 -0.00001 -0.00004 0.00061 0.00057 2.98242 D12 -1.19724 -0.00001 0.00015 0.00052 0.00067 -1.19657 D13 -1.09956 -0.00104 -0.00000 0.00000 0.00000 -1.09956 D14 1.02045 -0.00048 -0.00150 0.00189 0.00039 1.02084 D15 3.06500 -0.00048 -0.00149 0.00233 0.00084 3.06584 D16 0.99161 -0.00052 -0.00233 0.00225 -0.00008 0.99153 D17 3.11162 0.00004 -0.00383 0.00414 0.00031 3.11193 D18 -1.12702 0.00004 -0.00381 0.00457 0.00076 -1.12626 D19 3.00050 -0.00050 -0.00276 0.00307 0.00031 3.00080 D20 -1.16268 0.00006 -0.00426 0.00496 0.00070 -1.16198 D21 0.88187 0.00006 -0.00425 0.00539 0.00115 0.88302 D22 -3.09026 0.00020 -0.01934 -0.00513 -0.02447 -3.11473 D23 1.08119 -0.00018 -0.01814 -0.00672 -0.02486 1.05633 D24 -0.99920 -0.00014 -0.01775 -0.00689 -0.02463 -1.02384 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.027456 0.001800 NO RMS Displacement 0.005206 0.001200 NO Predicted change in Energy=-1.928703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.385778 -0.614937 0.519783 2 6 0 0.384256 0.584259 0.811060 3 6 0 1.718693 0.286037 1.468468 4 8 0 1.508869 -0.335205 2.732442 5 1 0 2.363848 -0.494598 3.144576 6 6 0 -1.644031 -0.339911 -0.158800 7 1 0 -2.142028 -1.279878 -0.402356 8 1 0 -2.303135 0.219761 0.510079 9 1 0 -1.535299 0.246281 -1.087530 10 1 0 0.173050 -1.258686 -0.030785 11 1 0 2.314339 -0.367771 0.814284 12 1 0 2.266420 1.230050 1.582286 13 1 0 -0.206760 1.210027 1.488034 14 1 0 0.587356 1.193026 -0.090198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454601 0.000000 3 C 2.478014 1.517183 0.000000 4 O 2.926396 2.408709 1.423937 0.000000 5 H 3.803217 3.244691 1.958304 0.962419 0.000000 6 C 1.455787 2.430775 3.787839 4.277860 5.196087 7 H 2.092105 3.365931 4.566973 4.903919 5.787946 8 H 2.091190 2.728648 4.134974 4.447276 5.406628 9 H 2.155586 2.720949 4.138015 4.919072 5.801980 10 H 1.014804 2.037095 2.650084 3.205098 3.932728 11 H 2.727352 2.152113 1.100098 2.080666 2.334266 12 H 3.401035 2.134099 1.097324 2.084889 2.329088 13 H 2.073656 1.095071 2.135770 2.622914 3.501130 14 H 2.141914 1.106397 2.128848 3.339457 4.058050 6 7 8 9 10 6 C 0.000000 7 H 1.091264 0.000000 8 H 1.093184 1.762785 0.000000 9 H 1.103622 1.779535 1.772746 0.000000 10 H 2.040176 2.344803 2.934252 2.509998 0.000000 11 H 4.076317 4.708648 4.664633 4.337473 2.468399 12 H 4.559363 5.447289 4.801161 4.748557 3.630152 13 H 2.679575 3.676746 2.516309 3.054071 2.923288 14 H 2.708079 3.696246 3.108459 2.529162 2.487182 11 12 13 14 11 H 0.000000 12 H 1.773458 0.000000 13 H 3.049480 2.475056 0.000000 14 H 2.497328 2.370197 1.766841 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.5720078 2.4481662 2.2688666 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.1718785580 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.58D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000810 0.000302 0.000109 Rot= 1.000000 0.000639 0.000270 -0.000030 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.776335381 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000466035 -0.000070064 -0.001046834 2 6 -0.000671087 0.000383007 0.001552920 3 6 0.000254209 -0.001340514 -0.001010375 4 8 -0.000065213 0.001001294 0.000491624 5 1 0.000017666 0.000015288 -0.000011665 6 6 0.000027339 0.000000295 0.000024124 7 1 0.000000796 0.000000956 -0.000000783 8 1 -0.000002234 0.000001598 -0.000002456 9 1 -0.000007481 0.000004514 -0.000010446 10 1 -0.000003553 0.000001643 0.000018318 11 1 -0.000023000 -0.000011080 -0.000000879 12 1 0.000013514 0.000011017 -0.000028504 13 1 -0.000022854 -0.000016090 -0.000000478 14 1 0.000015863 0.000018136 0.000025435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552920 RMS 0.000448912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032708 RMS 0.000223552 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 34 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.62D-06 DEPred=-1.93D-06 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 1.9224D+00 1.3278D-01 Trust test= 8.42D-01 RLast= 4.43D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00178 0.00289 0.00352 0.01803 0.02256 Eigenvalues --- 0.04773 0.05285 0.05779 0.07079 0.07656 Eigenvalues --- 0.08768 0.10417 0.11737 0.12153 0.14658 Eigenvalues --- 0.14839 0.16056 0.16639 0.17367 0.21690 Eigenvalues --- 0.23301 0.25076 0.30112 0.31376 0.32720 Eigenvalues --- 0.33360 0.34268 0.34500 0.34764 0.35212 Eigenvalues --- 0.36154 0.38039 0.39872 0.45674 0.54903 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.50397205D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88088 0.11755 0.00158 Iteration 1 RMS(Cart)= 0.00064616 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74880 -0.00000 -0.00002 -0.00001 -0.00003 2.74877 R2 2.75104 -0.00002 0.00002 -0.00010 -0.00008 2.75096 R3 1.91770 -0.00001 0.00001 -0.00003 -0.00003 1.91767 R4 2.86706 -0.00001 -0.00001 -0.00000 -0.00001 2.86705 R5 2.06938 0.00000 -0.00000 0.00003 0.00002 2.06941 R6 2.09079 -0.00001 0.00004 -0.00005 -0.00001 2.09078 R7 2.69085 -0.00001 -0.00004 0.00006 0.00001 2.69086 R8 2.07888 -0.00001 0.00005 -0.00003 0.00002 2.07890 R9 2.07364 0.00001 0.00001 -0.00001 0.00001 2.07365 R10 1.81871 0.00001 0.00002 -0.00000 0.00002 1.81873 R11 2.06219 -0.00000 -0.00001 0.00001 -0.00000 2.06219 R12 2.06582 0.00000 -0.00000 0.00001 0.00001 2.06583 R13 2.08554 0.00001 0.00000 0.00003 0.00003 2.08558 A1 1.97702 -0.00002 -0.00008 0.00005 -0.00003 1.97699 A2 1.91782 0.00001 -0.00001 0.00012 0.00012 1.91794 A3 1.92080 0.00001 0.00001 0.00014 0.00015 1.92095 A4 1.97179 0.00004 0.00009 0.00002 0.00011 1.97190 A5 1.88514 0.00037 -0.00005 -0.00019 -0.00025 1.88489 A6 1.96890 -0.00038 0.00002 0.00021 0.00023 1.96914 A7 1.89563 0.00005 0.00000 0.00006 0.00006 1.89569 A8 1.87514 -0.00006 -0.00004 -0.00008 -0.00012 1.87502 A9 1.86318 -0.00000 -0.00002 -0.00002 -0.00004 1.86314 A10 1.91855 -0.00002 -0.00002 -0.00002 -0.00003 1.91851 A11 1.91280 0.00008 -0.00002 -0.00019 -0.00021 1.91259 A12 1.89112 -0.00009 -0.00002 0.00009 0.00007 1.89118 A13 1.92661 0.00041 -0.00003 -0.00013 -0.00016 1.92644 A14 1.93565 -0.00039 0.00011 0.00022 0.00033 1.93598 A15 1.87832 0.00000 -0.00002 0.00003 0.00001 1.87833 A16 1.89808 -0.00004 -0.00013 -0.00012 -0.00025 1.89783 A17 1.91318 -0.00000 -0.00002 0.00003 0.00000 1.91319 A18 1.90988 0.00000 0.00000 0.00003 0.00003 1.90991 A19 1.99046 0.00001 -0.00002 0.00008 0.00006 1.99052 A20 1.87801 -0.00000 0.00001 -0.00003 -0.00002 1.87799 A21 1.89089 -0.00001 0.00003 -0.00007 -0.00004 1.89085 A22 1.87797 -0.00001 0.00000 -0.00005 -0.00005 1.87793 D1 -3.10178 0.00023 0.00050 0.00020 0.00070 -3.10108 D2 1.08430 -0.00011 0.00048 0.00025 0.00073 1.08502 D3 -0.97073 -0.00012 0.00053 0.00027 0.00080 -0.96993 D4 -0.94561 0.00023 0.00045 0.00051 0.00096 -0.94465 D5 -3.04272 -0.00010 0.00042 0.00056 0.00098 -3.04173 D6 1.18544 -0.00011 0.00048 0.00058 0.00106 1.18650 D7 3.08124 0.00000 -0.00013 0.00029 0.00016 3.08140 D8 -1.14623 0.00000 -0.00013 0.00029 0.00016 -1.14608 D9 0.95796 0.00000 -0.00014 0.00030 0.00016 0.95812 D10 0.92671 -0.00000 -0.00007 -0.00002 -0.00009 0.92663 D11 2.98242 -0.00000 -0.00007 -0.00002 -0.00009 2.98234 D12 -1.19657 0.00000 -0.00008 -0.00000 -0.00008 -1.19666 D13 -1.09956 -0.00103 -0.00000 0.00000 0.00000 -1.09956 D14 1.02084 -0.00048 -0.00006 -0.00030 -0.00036 1.02048 D15 3.06584 -0.00049 -0.00011 -0.00032 -0.00043 3.06541 D16 0.99153 -0.00052 -0.00001 -0.00020 -0.00020 0.99133 D17 3.11193 0.00004 -0.00006 -0.00050 -0.00056 3.11137 D18 -1.12626 0.00003 -0.00012 -0.00051 -0.00063 -1.12689 D19 3.00080 -0.00053 -0.00006 -0.00023 -0.00028 3.00052 D20 -1.16198 0.00002 -0.00011 -0.00053 -0.00064 -1.16262 D21 0.88302 0.00002 -0.00017 -0.00054 -0.00071 0.88231 D22 -3.11473 0.00025 0.00278 -0.00035 0.00242 -3.11231 D23 1.05633 -0.00011 0.00283 -0.00002 0.00282 1.05914 D24 -1.02384 -0.00013 0.00281 -0.00011 0.00270 -1.02114 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002712 0.001800 NO RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-7.141762D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.386003 -0.614993 0.519900 2 6 0 0.384085 0.584099 0.811389 3 6 0 1.718718 0.285830 1.468360 4 8 0 1.509242 -0.335810 2.732203 5 1 0 2.364354 -0.493163 3.144873 6 6 0 -1.643957 -0.339791 -0.159077 7 1 0 -2.142100 -1.279678 -0.402640 8 1 0 -2.303157 0.220135 0.509503 9 1 0 -1.534882 0.246241 -1.087888 10 1 0 0.172904 -1.259001 -0.030257 11 1 0 2.313948 -0.368025 0.813830 12 1 0 2.266616 1.229775 1.581945 13 1 0 -0.206958 1.209439 1.488753 14 1 0 0.586991 1.193397 -0.089551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454586 0.000000 3 C 2.478085 1.517176 0.000000 4 O 2.926462 2.408680 1.423944 0.000000 5 H 3.803917 3.244550 1.958155 0.962430 0.000000 6 C 1.455746 2.430706 3.787814 4.278105 5.196745 7 H 2.092072 3.365879 4.566987 4.904124 5.788919 8 H 2.091179 2.728530 4.135119 4.447905 5.407368 9 H 2.155604 2.720999 4.137860 4.919204 5.802329 10 H 1.014788 2.037150 2.649886 3.204570 3.933244 11 H 2.727109 2.151957 1.100106 2.080564 2.334943 12 H 3.401102 2.134146 1.097327 2.085130 2.328264 13 H 2.073472 1.095082 2.135814 2.622843 3.500461 14 H 2.142060 1.106394 2.128749 3.339359 4.057709 6 7 8 9 10 6 C 0.000000 7 H 1.091264 0.000000 8 H 1.093188 1.762777 0.000000 9 H 1.103640 1.779525 1.772734 0.000000 10 H 2.040227 2.344854 2.934291 2.510154 0.000000 11 H 4.075827 4.708214 4.664355 4.336744 2.467872 12 H 4.559307 5.447267 4.801284 4.748340 3.629991 13 H 2.679631 3.676663 2.516288 3.054540 2.923163 14 H 2.707883 3.696223 3.107903 2.529057 2.487819 11 12 13 14 11 H 0.000000 12 H 1.773473 0.000000 13 H 3.049407 2.475412 0.000000 14 H 2.497302 2.369886 1.766821 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.5754189 2.4480135 2.2687557 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.1723190935 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.58D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000068 0.000054 -0.000001 Rot= 1.000000 -0.000082 -0.000027 -0.000007 Ang= -0.01 deg. 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) = -249.776335456 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000494066 -0.000063649 -0.001044040 2 6 -0.000687255 0.000420419 0.001586861 3 6 0.000212817 -0.001391880 -0.001052267 4 8 -0.000019753 0.001036898 0.000500295 5 1 0.000002620 -0.000000341 0.000001131 6 6 0.000006868 -0.000002075 0.000005475 7 1 -0.000000817 -0.000000143 -0.000000197 8 1 -0.000000065 0.000000304 -0.000000060 9 1 -0.000001431 0.000000270 -0.000001285 10 1 -0.000001388 -0.000000784 0.000003432 11 1 -0.000004504 0.000000129 -0.000001690 12 1 0.000000404 0.000001630 -0.000000150 13 1 -0.000003630 0.000000550 -0.000000630 14 1 0.000002069 -0.000001329 0.000003124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586861 RMS 0.000460881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001056623 RMS 0.000228366 Search for a local minimum. Step number 5 out of a maximum of 69 on scan point 34 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.52D-08 DEPred=-7.14D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.32D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00181 0.00282 0.00351 0.01825 0.02214 Eigenvalues --- 0.04772 0.05265 0.05689 0.07079 0.07656 Eigenvalues --- 0.08766 0.10332 0.11652 0.12006 0.14469 Eigenvalues --- 0.14773 0.16163 0.16637 0.17367 0.21679 Eigenvalues --- 0.23456 0.25069 0.30104 0.31236 0.32675 Eigenvalues --- 0.33351 0.34247 0.34444 0.34765 0.35210 Eigenvalues --- 0.36112 0.37931 0.39816 0.45627 0.54896 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.13010507D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18358 -0.14763 -0.03105 -0.00491 Iteration 1 RMS(Cart)= 0.00011962 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74877 -0.00000 -0.00000 -0.00001 -0.00001 2.74876 R2 2.75096 -0.00001 -0.00002 -0.00001 -0.00003 2.75093 R3 1.91767 -0.00000 -0.00001 -0.00000 -0.00001 1.91766 R4 2.86705 -0.00000 0.00001 -0.00001 0.00000 2.86705 R5 2.06941 0.00000 0.00000 0.00000 0.00001 2.06941 R6 2.09078 -0.00000 -0.00001 0.00001 -0.00001 2.09078 R7 2.69086 -0.00000 0.00001 -0.00003 -0.00002 2.69085 R8 2.07890 -0.00000 -0.00001 0.00001 -0.00000 2.07890 R9 2.07365 0.00000 -0.00000 0.00001 0.00000 2.07365 R10 1.81873 0.00000 -0.00000 0.00001 0.00001 1.81874 R11 2.06219 0.00000 0.00000 -0.00000 0.00000 2.06219 R12 2.06583 0.00000 0.00000 -0.00000 0.00000 2.06583 R13 2.08558 0.00000 0.00001 0.00000 0.00001 2.08559 A1 1.97699 -0.00000 0.00002 0.00000 0.00002 1.97701 A2 1.91794 0.00000 0.00003 0.00001 0.00004 1.91798 A3 1.92095 0.00000 0.00003 0.00001 0.00004 1.92099 A4 1.97190 0.00001 -0.00001 0.00000 -0.00001 1.97189 A5 1.88489 0.00040 -0.00000 -0.00000 -0.00000 1.88488 A6 1.96914 -0.00040 0.00000 0.00000 0.00001 1.96914 A7 1.89569 0.00004 0.00003 0.00002 0.00005 1.89573 A8 1.87502 -0.00003 -0.00002 -0.00002 -0.00004 1.87498 A9 1.86314 -0.00001 0.00000 -0.00000 0.00000 1.86314 A10 1.91851 0.00001 0.00001 0.00000 0.00001 1.91852 A11 1.91259 0.00009 -0.00003 -0.00003 -0.00005 1.91254 A12 1.89118 -0.00010 -0.00000 0.00000 0.00000 1.89119 A13 1.92644 0.00041 -0.00001 0.00001 0.00001 1.92645 A14 1.93598 -0.00042 0.00001 0.00000 0.00001 1.93599 A15 1.87833 0.00000 0.00002 0.00000 0.00002 1.87835 A16 1.89783 0.00000 -0.00001 0.00002 0.00000 1.89784 A17 1.91319 0.00000 0.00001 0.00000 0.00001 1.91320 A18 1.90991 -0.00000 0.00001 -0.00000 0.00000 1.90991 A19 1.99052 0.00000 0.00001 0.00000 0.00002 1.99053 A20 1.87799 -0.00000 -0.00001 0.00000 -0.00001 1.87798 A21 1.89085 -0.00000 -0.00001 0.00000 -0.00001 1.89084 A22 1.87793 -0.00000 -0.00001 -0.00000 -0.00001 1.87791 D1 -3.10108 0.00022 0.00018 -0.00000 0.00017 -3.10091 D2 1.08502 -0.00010 0.00015 -0.00003 0.00012 1.08514 D3 -0.96993 -0.00012 0.00014 -0.00002 0.00012 -0.96981 D4 -0.94465 0.00022 0.00025 0.00002 0.00027 -0.94438 D5 -3.04173 -0.00010 0.00022 0.00000 0.00022 -3.04151 D6 1.18650 -0.00012 0.00021 0.00000 0.00022 1.18671 D7 3.08140 0.00000 0.00008 0.00001 0.00008 3.08148 D8 -1.14608 0.00000 0.00008 0.00000 0.00008 -1.14599 D9 0.95812 0.00000 0.00008 -0.00000 0.00008 0.95819 D10 0.92663 -0.00000 0.00000 -0.00002 -0.00002 0.92661 D11 2.98234 -0.00000 0.00001 -0.00002 -0.00002 2.98232 D12 -1.19666 -0.00000 0.00001 -0.00003 -0.00002 -1.19668 D13 -1.09956 -0.00106 0.00000 0.00000 0.00000 -1.09956 D14 1.02048 -0.00049 -0.00002 0.00000 -0.00002 1.02046 D15 3.06541 -0.00049 -0.00002 -0.00001 -0.00002 3.06539 D16 0.99133 -0.00052 0.00001 0.00001 0.00002 0.99135 D17 3.11137 0.00005 -0.00001 0.00001 0.00000 3.11137 D18 -1.12689 0.00004 -0.00000 0.00000 -0.00000 -1.12689 D19 3.00052 -0.00053 0.00002 0.00000 0.00003 3.00055 D20 -1.16262 0.00004 0.00000 0.00001 0.00001 -1.16261 D21 0.88231 0.00004 0.00000 -0.00000 0.00000 0.88231 D22 -3.11231 0.00025 -0.00001 -0.00001 -0.00002 -3.11233 D23 1.05914 -0.00013 0.00002 0.00001 0.00004 1.05918 D24 -1.02114 -0.00013 -0.00000 -0.00000 -0.00000 -1.02114 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000426 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-9.805012D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4546 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4557 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0148 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5172 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0951 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1064 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4239 -DE/DX = 0.0 ! ! R8 R(3,11) 1.1001 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0973 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9624 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.2731 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.8897 -DE/DX = 0.0 ! ! A3 A(6,1,10) 110.0623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.9814 -DE/DX = 0.0 ! ! A5 A(1,2,13) 107.9962 -DE/DX = 0.0004 ! ! A6 A(1,2,14) 112.8232 -DE/DX = -0.0004 ! ! A7 A(3,2,13) 108.6148 -DE/DX = 0.0 ! ! A8 A(3,2,14) 107.4305 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.7498 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.9227 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.5834 -DE/DX = 0.0001 ! ! A12 A(2,3,12) 108.3568 -DE/DX = -0.0001 ! ! A13 A(4,3,11) 110.3771 -DE/DX = 0.0004 ! ! A14 A(4,3,12) 110.9234 -DE/DX = -0.0004 ! ! A15 A(11,3,12) 107.6204 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.7378 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.6175 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.4299 -DE/DX = 0.0 ! ! A19 A(1,6,9) 114.0482 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.6009 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3378 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.5973 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.6789 -DE/DX = 0.0002 ! ! D2 D(6,1,2,13) 62.1673 -DE/DX = -0.0001 ! ! D3 D(6,1,2,14) -55.573 -DE/DX = -0.0001 ! ! D4 D(10,1,2,3) -54.1246 -DE/DX = 0.0002 ! ! D5 D(10,1,2,13) -174.2785 -DE/DX = -0.0001 ! ! D6 D(10,1,2,14) 67.9812 -DE/DX = -0.0001 ! ! D7 D(2,1,6,7) 176.5512 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.6653 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.8961 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 53.0917 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 170.8753 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -68.5633 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -63.0002 -DE/DX = -0.0011 ! ! D14 D(1,2,3,11) 58.4692 -DE/DX = -0.0005 ! ! D15 D(1,2,3,12) 175.6351 -DE/DX = -0.0005 ! ! D16 D(13,2,3,4) 56.7989 -DE/DX = -0.0005 ! ! D17 D(13,2,3,11) 178.2683 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) -64.5658 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) 171.9172 -DE/DX = -0.0005 ! ! D20 D(14,2,3,11) -66.6134 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) 50.5525 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -178.322 -DE/DX = 0.0003 ! ! D23 D(11,3,4,5) 60.6845 -DE/DX = -0.0001 ! ! D24 D(12,3,4,5) -58.5068 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01909293 RMS(Int)= 0.01632625 Iteration 2 RMS(Cart)= 0.00041644 RMS(Int)= 0.01632455 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.01632455 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.01632455 Iteration 1 RMS(Cart)= 0.01208004 RMS(Int)= 0.01040448 Iteration 2 RMS(Cart)= 0.00766943 RMS(Int)= 0.01154175 Iteration 3 RMS(Cart)= 0.00487658 RMS(Int)= 0.01323835 Iteration 4 RMS(Cart)= 0.00310406 RMS(Int)= 0.01458395 Iteration 5 RMS(Cart)= 0.00197723 RMS(Int)= 0.01552064 Iteration 6 RMS(Cart)= 0.00126005 RMS(Int)= 0.01614413 Iteration 7 RMS(Cart)= 0.00080326 RMS(Int)= 0.01655113 Iteration 8 RMS(Cart)= 0.00051216 RMS(Int)= 0.01681423 Iteration 9 RMS(Cart)= 0.00032660 RMS(Int)= 0.01698340 Iteration 10 RMS(Cart)= 0.00020829 RMS(Int)= 0.01709183 Iteration 11 RMS(Cart)= 0.00013284 RMS(Int)= 0.01716120 Iteration 12 RMS(Cart)= 0.00008472 RMS(Int)= 0.01720553 Iteration 13 RMS(Cart)= 0.00005404 RMS(Int)= 0.01723385 Iteration 14 RMS(Cart)= 0.00003447 RMS(Int)= 0.01725192 Iteration 15 RMS(Cart)= 0.00002198 RMS(Int)= 0.01726345 Iteration 16 RMS(Cart)= 0.00001402 RMS(Int)= 0.01727081 Iteration 17 RMS(Cart)= 0.00000894 RMS(Int)= 0.01727550 Iteration 18 RMS(Cart)= 0.00000570 RMS(Int)= 0.01727850 Iteration 19 RMS(Cart)= 0.00000364 RMS(Int)= 0.01728041 Iteration 20 RMS(Cart)= 0.00000232 RMS(Int)= 0.01728163 Iteration 21 RMS(Cart)= 0.00000148 RMS(Int)= 0.01728240 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.01728290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.379317 -0.600447 0.541582 2 6 0 0.401372 0.604482 0.775637 3 6 0 1.717499 0.326069 1.477325 4 8 0 1.481358 -0.403505 2.677751 5 1 0 2.326088 -0.577816 3.104809 6 6 0 -1.639569 -0.345685 -0.141096 7 1 0 -2.146158 -1.291609 -0.340197 8 1 0 -2.290326 0.248002 0.506409 9 1 0 -1.532217 0.198341 -1.095433 10 1 0 0.171317 -1.272202 0.016735 11 1 0 2.334263 -0.315493 0.830569 12 1 0 2.256676 1.271207 1.619502 13 1 0 -0.221544 1.211469 1.441135 14 1 0 0.620358 1.225641 -0.113383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454686 0.000000 3 C 2.476022 1.517258 0.000000 4 O 2.839738 2.408411 1.424452 0.000000 5 H 3.726911 3.244596 1.958595 0.962462 0.000000 6 C 1.455743 2.430773 3.786878 4.205880 5.129934 7 H 2.092120 3.366030 4.565974 4.801626 5.690216 8 H 2.091185 2.728516 4.124492 4.400543 5.361430 9 H 2.155704 2.721143 4.146812 4.866289 5.755951 10 H 1.014849 2.037351 2.660539 3.090606 3.829022 11 H 2.743762 2.141364 1.100132 2.036486 2.289334 12 H 3.407852 2.144477 1.097366 2.127362 2.372729 13 H 2.029071 1.095147 2.131932 2.652779 3.529842 14 H 2.182413 1.106413 2.131502 3.344528 4.064325 6 7 8 9 10 6 C 0.000000 7 H 1.091351 0.000000 8 H 1.093257 1.762931 0.000000 9 H 1.103742 1.779679 1.772877 0.000000 10 H 2.040258 2.344882 2.934363 2.510267 0.000000 11 H 4.091012 4.732617 4.670056 4.350077 2.501190 12 H 4.571079 5.458332 4.791779 4.783055 3.658758 13 H 2.634194 3.625284 2.466139 3.029599 2.889962 14 H 2.752653 3.747213 3.132411 2.579408 2.541218 11 12 13 14 11 H 0.000000 12 H 1.773711 0.000000 13 H 3.039170 2.485349 0.000000 14 H 2.490705 2.383800 1.767916 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.1188450 2.5214075 2.2984091 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.6676850354 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.73D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.009038 0.019189 -0.009345 Rot= 0.999976 -0.006604 -0.001558 -0.001573 Ang= -0.80 deg. 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) = -249.774231624 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004641928 -0.000127538 -0.007756428 2 6 -0.006477729 0.002661570 0.013298932 3 6 0.001768246 -0.014242626 -0.008555147 4 8 -0.000455879 0.008031364 0.004986790 5 1 0.000104443 0.000355951 -0.000023926 6 6 -0.000022226 0.000356812 -0.000789311 7 1 0.000086357 0.000009951 0.000076824 8 1 0.000024835 0.000073760 0.000100873 9 1 -0.000316160 -0.000226223 0.000188586 10 1 -0.000319010 -0.001008288 -0.000365242 11 1 0.001777833 0.003742832 -0.003719137 12 1 -0.001385033 -0.000680424 0.004697638 13 1 0.002211020 0.004802138 -0.000092375 14 1 -0.001638625 -0.003749280 -0.002048078 ------------------------------------------------------------------- Cartesian Forces: Max 0.014242626 RMS 0.004317966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008653068 RMS 0.002249136 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 35 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00181 0.00282 0.00351 0.01827 0.02213 Eigenvalues --- 0.04790 0.05182 0.05804 0.07080 0.07657 Eigenvalues --- 0.08748 0.10312 0.11678 0.12000 0.14454 Eigenvalues --- 0.14793 0.16170 0.16632 0.17367 0.21579 Eigenvalues --- 0.23529 0.25032 0.30103 0.31232 0.32676 Eigenvalues --- 0.33347 0.34244 0.34446 0.34765 0.35216 Eigenvalues --- 0.36104 0.37925 0.39856 0.45625 0.54897 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.46692850D-03 EMin= 1.80751160D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04319298 RMS(Int)= 0.00138544 Iteration 2 RMS(Cart)= 0.00172319 RMS(Int)= 0.00029759 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00029759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029759 Iteration 1 RMS(Cart)= 0.00001157 RMS(Int)= 0.00001012 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00001123 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00001288 Iteration 4 RMS(Cart)= 0.00000299 RMS(Int)= 0.00001419 Iteration 5 RMS(Cart)= 0.00000190 RMS(Int)= 0.00001509 Iteration 6 RMS(Cart)= 0.00000121 RMS(Int)= 0.00001570 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00001609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74896 -0.00006 0.00000 -0.00135 -0.00135 2.74761 R2 2.75096 0.00043 0.00000 0.00030 0.00030 2.75125 R3 1.91779 0.00068 0.00000 0.00020 0.00020 1.91799 R4 2.86720 0.00087 0.00000 0.00125 0.00125 2.86845 R5 2.06953 0.00135 0.00000 0.00119 0.00119 2.07072 R6 2.09082 -0.00078 0.00000 -0.00010 -0.00010 2.09072 R7 2.69182 -0.00005 0.00000 -0.00006 -0.00006 2.69176 R8 2.07895 0.00100 0.00000 0.00098 0.00098 2.07993 R9 2.07372 -0.00066 0.00000 -0.00073 -0.00073 2.07299 R10 1.81879 0.00002 0.00000 -0.00028 -0.00028 1.81851 R11 2.06235 -0.00006 0.00000 -0.00013 -0.00013 2.06222 R12 2.06596 0.00008 0.00000 0.00014 0.00014 2.06609 R13 2.08577 -0.00031 0.00000 -0.00016 -0.00016 2.08561 A1 1.97697 -0.00040 0.00000 -0.00196 -0.00196 1.97501 A2 1.91804 0.00087 0.00000 0.00383 0.00383 1.92186 A3 1.92093 -0.00039 0.00000 0.00132 0.00132 1.92225 A4 1.96920 0.00101 0.00000 0.00793 0.00725 1.97645 A5 1.82514 0.00512 0.00000 0.04762 0.04741 1.87255 A6 2.02858 -0.00564 0.00000 -0.04808 -0.04801 1.98058 A7 1.89027 -0.00162 0.00000 0.00711 0.00634 1.89661 A8 1.87857 0.00159 0.00000 -0.00682 -0.00733 1.87124 A9 1.86470 -0.00035 0.00000 -0.00346 -0.00288 1.86183 A10 1.91763 0.00122 0.00000 0.00776 0.00704 1.92467 A11 1.89804 -0.00077 0.00000 0.01131 0.01062 1.90866 A12 1.90507 0.00033 0.00000 -0.01405 -0.01447 1.89059 A13 1.86469 0.00541 0.00000 0.05016 0.04974 1.91444 A14 1.99698 -0.00583 0.00000 -0.04845 -0.04856 1.94841 A15 1.87862 -0.00014 0.00000 -0.00305 -0.00258 1.87604 A16 1.89778 -0.00043 0.00000 -0.00434 -0.00434 1.89345 A17 1.91317 -0.00022 0.00000 -0.00051 -0.00051 1.91265 A18 1.90985 -0.00019 0.00000 -0.00010 -0.00010 1.90975 A19 1.99055 0.00051 0.00000 0.00127 0.00127 1.99182 A20 1.87803 0.00008 0.00000 -0.00019 -0.00019 1.87785 A21 1.89085 -0.00011 0.00000 -0.00029 -0.00029 1.89056 A22 1.87794 -0.00008 0.00000 -0.00024 -0.00024 1.87769 D1 -3.13340 0.00121 0.00000 0.05437 0.05443 -3.07898 D2 1.09929 -0.00048 0.00000 0.01275 0.01224 1.11153 D3 -0.95149 -0.00048 0.00000 0.01057 0.01102 -0.94047 D4 -0.97694 0.00108 0.00000 0.05757 0.05763 -0.91931 D5 -3.02742 -0.00062 0.00000 0.01595 0.01544 -3.01198 D6 1.20498 -0.00062 0.00000 0.01377 0.01422 1.21920 D7 3.08148 0.00038 0.00000 0.00499 0.00499 3.08647 D8 -1.14599 0.00024 0.00000 0.00440 0.00440 -1.14158 D9 0.95819 0.00034 0.00000 0.00487 0.00487 0.96307 D10 0.92660 -0.00017 0.00000 0.00041 0.00041 0.92701 D11 2.98232 -0.00031 0.00000 -0.00018 -0.00018 2.98214 D12 -1.19669 -0.00021 0.00000 0.00029 0.00029 -1.19639 D13 -0.94248 -0.00865 0.00000 0.00000 0.00000 -0.94248 D14 1.09282 -0.00190 0.00000 0.07115 0.07125 1.16406 D15 3.13779 -0.00232 0.00000 0.06602 0.06596 -3.07944 D16 1.06924 -0.00283 0.00000 0.06713 0.06716 1.13640 D17 3.10454 0.00392 0.00000 0.13828 0.13840 -3.04024 D18 -1.13368 0.00350 0.00000 0.13315 0.13312 -1.00056 D19 3.07936 -0.00324 0.00000 0.06318 0.06321 -3.14062 D20 -1.16852 0.00351 0.00000 0.13433 0.13445 -1.03407 D21 0.87645 0.00309 0.00000 0.12920 0.12917 1.00561 D22 3.13282 0.00205 0.00000 0.06721 0.06732 -3.08305 D23 1.07670 -0.00075 0.00000 0.02112 0.02036 1.09705 D24 -1.00053 -0.00081 0.00000 0.01943 0.02007 -0.98046 Item Value Threshold Converged? Maximum Force 0.003549 0.000450 NO RMS Force 0.001257 0.000300 NO Maximum Displacement 0.103961 0.001800 NO RMS Displacement 0.042799 0.001200 NO Predicted change in Energy=-1.370994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.403792 -0.603816 0.562225 2 6 0 0.385822 0.593432 0.801275 3 6 0 1.717122 0.308806 1.472626 4 8 0 1.516967 -0.437881 2.669024 5 1 0 2.369018 -0.558044 3.099862 6 6 0 -1.642344 -0.338988 -0.155757 7 1 0 -2.159499 -1.279609 -0.352427 8 1 0 -2.298907 0.275322 0.466270 9 1 0 -1.503510 0.187851 -1.115560 10 1 0 0.149290 -1.292710 0.062561 11 1 0 2.359047 -0.260479 0.783217 12 1 0 2.214580 1.266021 1.671711 13 1 0 -0.203451 1.247236 1.453982 14 1 0 0.599457 1.171316 -0.117663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453973 0.000000 3 C 2.481931 1.517920 0.000000 4 O 2.855774 2.414867 1.424420 0.000000 5 H 3.759011 3.246916 1.955580 0.962316 0.000000 6 C 1.455901 2.428740 3.789100 4.239153 5.170887 7 H 2.091839 3.364218 4.569690 4.832604 5.739897 8 H 2.091304 2.724186 4.140333 4.463370 5.424005 9 H 2.156637 2.721824 4.133498 4.882407 5.772574 10 H 1.014957 2.039406 2.647873 3.065113 3.833031 11 H 2.792847 2.150141 1.100653 2.072881 2.335698 12 H 3.403398 2.134102 1.096978 2.093940 2.321784 13 H 2.064403 1.095778 2.137662 2.697367 3.547613 14 H 2.149383 1.106362 2.126527 3.346187 4.058879 6 7 8 9 10 6 C 0.000000 7 H 1.091281 0.000000 8 H 1.093329 1.762812 0.000000 9 H 1.103656 1.779363 1.772707 0.000000 10 H 2.041373 2.345824 2.935195 2.512325 0.000000 11 H 4.110836 4.769231 4.699369 4.327320 2.543201 12 H 4.559776 5.450682 4.775577 4.770275 3.660860 13 H 2.679138 3.670719 2.512195 3.068386 2.917500 14 H 2.703357 3.697834 3.089384 2.526949 2.511285 11 12 13 14 11 H 0.000000 12 H 1.772144 0.000000 13 H 3.047873 2.427887 0.000000 14 H 2.440856 2.412354 1.766492 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.3450599 2.4968792 2.2795694 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.4382976558 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.64D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.009626 0.000857 0.008735 Rot= 0.999987 -0.004492 -0.002528 -0.000203 Ang= -0.59 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.775595453 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001494768 0.000015825 -0.003041827 2 6 -0.002576404 0.001402544 0.004993191 3 6 0.001354938 -0.004498509 -0.003370616 4 8 -0.000328334 0.003048727 0.000989608 5 1 0.000130055 -0.000005961 0.000192560 6 6 0.000046377 -0.000095231 -0.000101570 7 1 -0.000011104 -0.000000236 0.000019591 8 1 0.000041056 0.000007561 0.000013076 9 1 0.000011553 -0.000005246 0.000052432 10 1 -0.000024608 -0.000119684 0.000153786 11 1 0.000023382 0.000326118 -0.000161928 12 1 -0.000100902 -0.000035408 0.000658003 13 1 0.000138198 0.000378219 -0.000206801 14 1 -0.000198976 -0.000418720 -0.000189504 ------------------------------------------------------------------- Cartesian Forces: Max 0.004993191 RMS 0.001463788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002964852 RMS 0.000662829 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 35 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.36D-03 DEPred=-1.37D-03 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 1.9224D+00 1.0038D+00 Trust test= 9.95D-01 RLast= 3.35D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00281 0.00351 0.01850 0.02201 Eigenvalues --- 0.04780 0.05248 0.05706 0.07074 0.07658 Eigenvalues --- 0.08775 0.10322 0.11574 0.11962 0.14453 Eigenvalues --- 0.14770 0.16180 0.16636 0.17373 0.21718 Eigenvalues --- 0.23461 0.25067 0.30107 0.31239 0.32665 Eigenvalues --- 0.33350 0.34243 0.34436 0.34765 0.35215 Eigenvalues --- 0.36113 0.37950 0.39834 0.45627 0.54897 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.72336144D-05 EMin= 1.81752706D-03 Quartic linear search produced a step of 0.12185. Iteration 1 RMS(Cart)= 0.02121986 RMS(Int)= 0.00020679 Iteration 2 RMS(Cart)= 0.00030463 RMS(Int)= 0.00004165 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004165 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74761 -0.00021 -0.00016 -0.00068 -0.00084 2.74677 R2 2.75125 -0.00008 0.00004 -0.00116 -0.00113 2.75013 R3 1.91799 -0.00001 0.00002 -0.00038 -0.00036 1.91763 R4 2.86845 0.00042 0.00015 0.00146 0.00161 2.87007 R5 2.07072 0.00003 0.00015 -0.00050 -0.00035 2.07037 R6 2.09072 -0.00010 -0.00001 0.00022 0.00020 2.09092 R7 2.69176 -0.00057 -0.00001 -0.00129 -0.00130 2.69047 R8 2.07993 -0.00005 0.00012 -0.00055 -0.00043 2.07951 R9 2.07299 0.00004 -0.00009 0.00019 0.00010 2.07309 R10 1.81851 0.00020 -0.00003 0.00046 0.00043 1.81894 R11 2.06222 0.00000 -0.00002 0.00002 0.00001 2.06223 R12 2.06609 -0.00001 0.00002 0.00011 0.00013 2.06622 R13 2.08561 -0.00005 -0.00002 0.00008 0.00006 2.08567 A1 1.97501 0.00005 -0.00024 0.00152 0.00128 1.97629 A2 1.92186 0.00006 0.00047 0.00091 0.00137 1.92324 A3 1.92225 -0.00004 0.00016 0.00233 0.00249 1.92474 A4 1.97645 -0.00021 0.00088 -0.00250 -0.00172 1.97473 A5 1.87255 0.00127 0.00578 0.00102 0.00677 1.87932 A6 1.98058 -0.00126 -0.00585 -0.00130 -0.00715 1.97343 A7 1.89661 0.00023 0.00077 0.00339 0.00406 1.90067 A8 1.87124 0.00012 -0.00089 -0.00097 -0.00195 1.86929 A9 1.86183 -0.00010 -0.00035 0.00080 0.00054 1.86236 A10 1.92467 -0.00022 0.00086 -0.00161 -0.00085 1.92383 A11 1.90866 0.00024 0.00129 -0.00002 0.00119 1.90985 A12 1.89059 0.00001 -0.00176 0.00120 -0.00062 1.88997 A13 1.91444 0.00135 0.00606 -0.00113 0.00488 1.91932 A14 1.94841 -0.00138 -0.00592 -0.00016 -0.00610 1.94232 A15 1.87604 0.00002 -0.00031 0.00183 0.00157 1.87761 A16 1.89345 0.00016 -0.00053 0.00166 0.00114 1.89458 A17 1.91265 0.00002 -0.00006 0.00088 0.00082 1.91348 A18 1.90975 -0.00006 -0.00001 -0.00000 -0.00002 1.90973 A19 1.99182 -0.00002 0.00015 -0.00082 -0.00067 1.99115 A20 1.87785 0.00002 -0.00002 -0.00017 -0.00020 1.87765 A21 1.89056 0.00002 -0.00004 0.00062 0.00059 1.89114 A22 1.87769 0.00002 -0.00003 -0.00050 -0.00053 1.87716 D1 -3.07898 0.00073 0.00663 0.03305 0.03969 -3.03929 D2 1.11153 -0.00029 0.00149 0.02966 0.03108 1.14261 D3 -0.94047 -0.00027 0.00134 0.02875 0.03016 -0.91030 D4 -0.91931 0.00076 0.00702 0.03790 0.04492 -0.87438 D5 -3.01198 -0.00026 0.00188 0.03451 0.03632 -2.97567 D6 1.21920 -0.00023 0.00173 0.03360 0.03540 1.25461 D7 3.08647 0.00006 0.00061 0.00275 0.00336 3.08983 D8 -1.14158 0.00006 0.00054 0.00306 0.00359 -1.13799 D9 0.96307 0.00003 0.00059 0.00185 0.00245 0.96552 D10 0.92701 -0.00003 0.00005 -0.00132 -0.00127 0.92574 D11 2.98214 -0.00003 -0.00002 -0.00101 -0.00104 2.98111 D12 -1.19639 -0.00006 0.00004 -0.00222 -0.00218 -1.19857 D13 -0.94248 -0.00296 0.00000 0.00000 -0.00000 -0.94248 D14 1.16406 -0.00128 0.00868 -0.00242 0.00627 1.17034 D15 -3.07944 -0.00112 0.00804 0.00043 0.00846 -3.07098 D16 1.13640 -0.00134 0.00818 0.00202 0.01020 1.14660 D17 -3.04024 0.00034 0.01686 -0.00040 0.01648 -3.02376 D18 -1.00056 0.00050 0.01622 0.00245 0.01866 -0.98190 D19 -3.14062 -0.00128 0.00770 0.00414 0.01184 -3.12877 D20 -1.03407 0.00040 0.01638 0.00172 0.01812 -1.01595 D21 1.00561 0.00056 0.01574 0.00457 0.02030 1.02591 D22 -3.08305 0.00073 0.00820 0.02114 0.02936 -3.05369 D23 1.09705 -0.00028 0.00248 0.02290 0.02528 1.12234 D24 -0.98046 -0.00032 0.00245 0.02147 0.02400 -0.95646 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.075198 0.001800 NO RMS Displacement 0.021202 0.001200 NO Predicted change in Energy=-2.972139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.415610 -0.598600 0.578213 2 6 0 0.375856 0.597056 0.816389 3 6 0 1.716948 0.305421 1.466846 4 8 0 1.531913 -0.451970 2.658122 5 1 0 2.385320 -0.554892 3.091238 6 6 0 -1.639062 -0.338436 -0.165690 7 1 0 -2.159105 -1.278660 -0.356580 8 1 0 -2.302674 0.290128 0.434344 9 1 0 -1.479306 0.172541 -1.130839 10 1 0 0.143060 -1.299456 0.102354 11 1 0 2.352097 -0.251977 0.761983 12 1 0 2.213363 1.261174 1.675631 13 1 0 -0.203024 1.253374 1.475531 14 1 0 0.580022 1.172752 -0.106197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453527 0.000000 3 C 2.480872 1.518773 0.000000 4 O 2.853133 2.414312 1.423733 0.000000 5 H 3.763299 3.246516 1.955891 0.962542 0.000000 6 C 1.455305 2.428893 3.787153 4.247574 5.181707 7 H 2.091911 3.364549 4.567054 4.836885 5.750051 8 H 2.090824 2.722992 4.150139 4.494436 5.454396 9 H 2.155682 2.722781 4.120882 4.879926 5.769786 10 H 1.014768 2.039803 2.629561 3.029702 3.809925 11 H 2.795375 2.151592 1.100427 2.075582 2.349104 12 H 3.402144 2.134427 1.097034 2.089144 2.309028 13 H 2.068860 1.095593 2.141257 2.704945 3.546810 14 H 2.144152 1.106469 2.125871 3.344738 4.058010 6 7 8 9 10 6 C 0.000000 7 H 1.091286 0.000000 8 H 1.093396 1.762744 0.000000 9 H 1.103690 1.779772 1.772445 0.000000 10 H 2.042392 2.347556 2.935747 2.513884 0.000000 11 H 4.098464 4.759854 4.697672 4.294490 2.532226 12 H 4.559648 5.449689 4.783128 4.764158 3.649408 13 H 2.699939 3.687015 2.533859 3.096815 2.919303 14 H 2.685435 3.684417 3.062865 2.508216 2.519175 11 12 13 14 11 H 0.000000 12 H 1.773028 0.000000 13 H 3.050226 2.424670 0.000000 14 H 2.433894 2.418787 1.766783 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.4388430 2.4945194 2.2768675 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.4695555054 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.69D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.005470 0.005854 0.003172 Rot= 0.999996 -0.002373 -0.001331 -0.000548 Ang= -0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.775625632 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001030303 -0.000324344 -0.002245298 2 6 -0.001376772 0.000947039 0.003494113 3 6 0.000633416 -0.002711112 -0.002607586 4 8 -0.000173088 0.002069129 0.001311977 5 1 -0.000037389 -0.000040714 -0.000014648 6 6 -0.000033438 0.000020415 -0.000035935 7 1 0.000016198 0.000000956 0.000011576 8 1 0.000004902 -0.000008405 0.000001256 9 1 -0.000008443 -0.000002999 0.000005562 10 1 -0.000016537 -0.000005595 0.000042256 11 1 -0.000028123 0.000008981 -0.000004383 12 1 0.000020504 -0.000018297 0.000007832 13 1 -0.000021695 0.000060370 -0.000013392 14 1 -0.000009838 0.000004576 0.000046670 ------------------------------------------------------------------- Cartesian Forces: Max 0.003494113 RMS 0.000997733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002216327 RMS 0.000479874 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 35 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.02D-05 DEPred=-2.97D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.9224D+00 3.2969D-01 Trust test= 1.02D+00 RLast= 1.10D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00193 0.00262 0.00351 0.01858 0.02183 Eigenvalues --- 0.04779 0.05252 0.05719 0.07077 0.07656 Eigenvalues --- 0.08766 0.10332 0.11543 0.11967 0.14440 Eigenvalues --- 0.14737 0.16113 0.16634 0.17372 0.21676 Eigenvalues --- 0.23473 0.25056 0.30268 0.31247 0.32693 Eigenvalues --- 0.33349 0.34240 0.34429 0.34766 0.35216 Eigenvalues --- 0.36118 0.37925 0.39874 0.45628 0.54925 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.14777171D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00409 -0.00409 Iteration 1 RMS(Cart)= 0.00308431 RMS(Int)= 0.00001248 Iteration 2 RMS(Cart)= 0.00001274 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74677 0.00009 -0.00000 0.00016 0.00015 2.74692 R2 2.75013 0.00003 -0.00000 -0.00004 -0.00004 2.75009 R3 1.91763 -0.00003 -0.00000 -0.00010 -0.00011 1.91753 R4 2.87007 -0.00006 0.00001 -0.00015 -0.00014 2.86992 R5 2.07037 0.00004 -0.00000 0.00010 0.00010 2.07047 R6 2.09092 -0.00004 0.00000 -0.00011 -0.00011 2.09082 R7 2.69047 0.00003 -0.00001 0.00016 0.00016 2.69062 R8 2.07951 -0.00002 -0.00000 -0.00013 -0.00013 2.07937 R9 2.07309 -0.00001 0.00000 -0.00000 -0.00000 2.07309 R10 1.81894 -0.00004 0.00000 -0.00008 -0.00007 1.81887 R11 2.06223 -0.00001 0.00000 -0.00002 -0.00002 2.06221 R12 2.06622 -0.00001 0.00000 -0.00000 -0.00000 2.06622 R13 2.08567 -0.00001 0.00000 -0.00002 -0.00002 2.08566 A1 1.97629 0.00001 0.00001 0.00026 0.00027 1.97656 A2 1.92324 0.00001 0.00001 0.00025 0.00026 1.92350 A3 1.92474 -0.00000 0.00001 0.00037 0.00038 1.92512 A4 1.97473 -0.00003 -0.00001 -0.00028 -0.00029 1.97444 A5 1.87932 0.00086 0.00003 0.00044 0.00047 1.87979 A6 1.97343 -0.00082 -0.00003 -0.00018 -0.00021 1.97322 A7 1.90067 0.00011 0.00002 0.00048 0.00049 1.90116 A8 1.86929 -0.00006 -0.00001 -0.00008 -0.00009 1.86919 A9 1.86236 -0.00004 0.00000 -0.00036 -0.00036 1.86201 A10 1.92383 -0.00009 -0.00000 -0.00043 -0.00044 1.92339 A11 1.90985 0.00018 0.00000 -0.00026 -0.00026 1.90959 A12 1.88997 -0.00013 -0.00000 0.00062 0.00062 1.89059 A13 1.91932 0.00090 0.00002 0.00021 0.00023 1.91954 A14 1.94232 -0.00085 -0.00002 -0.00015 -0.00017 1.94214 A15 1.87761 -0.00001 0.00001 0.00003 0.00004 1.87765 A16 1.89458 0.00005 0.00000 0.00036 0.00037 1.89495 A17 1.91348 -0.00003 0.00000 -0.00015 -0.00015 1.91333 A18 1.90973 -0.00000 -0.00000 0.00001 0.00001 1.90974 A19 1.99115 0.00002 -0.00000 0.00012 0.00011 1.99126 A20 1.87765 0.00001 -0.00000 -0.00003 -0.00003 1.87762 A21 1.89114 0.00001 0.00000 0.00004 0.00005 1.89119 A22 1.87716 0.00000 -0.00000 0.00001 0.00001 1.87717 D1 -3.03929 0.00048 0.00016 0.00321 0.00337 -3.03592 D2 1.14261 -0.00023 0.00013 0.00249 0.00261 1.14522 D3 -0.91030 -0.00025 0.00012 0.00275 0.00287 -0.90743 D4 -0.87438 0.00050 0.00018 0.00408 0.00427 -0.87012 D5 -2.97567 -0.00021 0.00015 0.00336 0.00351 -2.97216 D6 1.25461 -0.00024 0.00014 0.00362 0.00376 1.25837 D7 3.08983 0.00001 0.00001 0.00019 0.00020 3.09003 D8 -1.13799 0.00000 0.00001 0.00007 0.00008 -1.13791 D9 0.96552 0.00001 0.00001 0.00016 0.00017 0.96569 D10 0.92574 -0.00001 -0.00001 -0.00062 -0.00063 0.92511 D11 2.98111 -0.00002 -0.00000 -0.00074 -0.00075 2.98036 D12 -1.19857 -0.00001 -0.00001 -0.00065 -0.00066 -1.19923 D13 -0.94248 -0.00222 -0.00000 0.00000 0.00000 -0.94248 D14 1.17034 -0.00104 0.00003 -0.00019 -0.00016 1.17017 D15 -3.07098 -0.00103 0.00003 0.00005 0.00009 -3.07089 D16 1.14660 -0.00108 0.00004 0.00070 0.00075 1.14735 D17 -3.02376 0.00010 0.00007 0.00052 0.00058 -3.02318 D18 -0.98190 0.00011 0.00008 0.00076 0.00084 -0.98106 D19 -3.12877 -0.00110 0.00005 0.00048 0.00053 -3.12824 D20 -1.01595 0.00007 0.00007 0.00029 0.00037 -1.01559 D21 1.02591 0.00008 0.00008 0.00054 0.00062 1.02653 D22 -3.05369 0.00048 0.00012 -0.01027 -0.01015 -3.06384 D23 1.12234 -0.00026 0.00010 -0.00980 -0.00969 1.11265 D24 -0.95646 -0.00029 0.00010 -0.00988 -0.00978 -0.96624 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.012943 0.001800 NO RMS Displacement 0.003085 0.001200 NO Predicted change in Energy=-5.615909D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.416427 -0.597524 0.580286 2 6 0 0.375039 0.598407 0.817572 3 6 0 1.716596 0.306760 1.466885 4 8 0 1.531901 -0.450590 2.658339 5 1 0 2.386709 -0.561741 3.086545 6 6 0 -1.638443 -0.338828 -0.166443 7 1 0 -2.158216 -1.279450 -0.356025 8 1 0 -2.303071 0.291165 0.430960 9 1 0 -1.476938 0.169897 -1.132481 10 1 0 0.142916 -1.299965 0.107686 11 1 0 2.350814 -0.250815 0.761433 12 1 0 2.213722 1.262171 1.675543 13 1 0 -0.203384 1.255444 1.476487 14 1 0 0.578583 1.173526 -0.105444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453608 0.000000 3 C 2.480640 1.518697 0.000000 4 O 2.852346 2.413949 1.423816 0.000000 5 H 3.760344 3.246690 1.956181 0.962502 0.000000 6 C 1.455283 2.429157 3.786928 4.247701 5.180102 7 H 2.091777 3.364679 4.566534 4.836359 5.746541 8 H 2.090812 2.723259 4.151037 4.496491 5.456521 9 H 2.155734 2.723260 4.119963 4.879388 5.767429 10 H 1.014712 2.040009 2.627823 3.025979 3.801734 11 H 2.794753 2.151283 1.100357 2.075760 2.346084 12 H 3.402313 2.134819 1.097033 2.089095 2.312468 13 H 2.069312 1.095645 2.141592 2.705281 3.550075 14 H 2.144035 1.106413 2.125694 3.344408 4.058234 6 7 8 9 10 6 C 0.000000 7 H 1.091273 0.000000 8 H 1.093395 1.762714 0.000000 9 H 1.103682 1.779784 1.772441 0.000000 10 H 2.042589 2.347480 2.935823 2.514445 0.000000 11 H 4.096689 4.757957 4.696978 4.291339 2.530397 12 H 4.560184 5.449858 4.784690 4.764350 3.648418 13 H 2.701908 3.688517 2.536069 3.099526 2.919530 14 H 2.684425 3.683742 3.061082 2.507437 2.520593 11 12 13 14 11 H 0.000000 12 H 1.772997 0.000000 13 H 3.050253 2.425298 0.000000 14 H 2.433315 2.419391 1.766547 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.4392070 2.4950305 2.2770653 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.4756469669 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.69D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000316 0.000794 0.000687 Rot= 1.000000 0.000092 0.000014 -0.000069 Ang= 0.01 deg. 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) = -249.775626258 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000994145 -0.000246753 -0.002178675 2 6 -0.001407356 0.000945569 0.003415942 3 6 0.000606589 -0.002740943 -0.002485909 4 8 -0.000186758 0.002038996 0.001250178 5 1 0.000006000 -0.000000244 -0.000001196 6 6 -0.000012554 0.000008088 -0.000013651 7 1 0.000002998 -0.000000968 0.000001953 8 1 0.000002549 -0.000003410 0.000001076 9 1 -0.000000619 -0.000000030 0.000001811 10 1 -0.000000291 -0.000003710 0.000010358 11 1 -0.000003627 -0.000018813 -0.000008854 12 1 0.000002745 0.000001596 -0.000009376 13 1 -0.000012964 0.000005727 0.000000325 14 1 0.000009144 0.000014894 0.000016019 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415942 RMS 0.000977813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002200406 RMS 0.000475515 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 35 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.27D-07 DEPred=-5.62D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.92D-02 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00202 0.00226 0.00351 0.01887 0.02179 Eigenvalues --- 0.04776 0.05251 0.05535 0.07078 0.07651 Eigenvalues --- 0.08770 0.10356 0.11669 0.12007 0.14419 Eigenvalues --- 0.14617 0.16114 0.16641 0.17377 0.21973 Eigenvalues --- 0.23238 0.25088 0.30194 0.31296 0.32607 Eigenvalues --- 0.33351 0.34236 0.34430 0.34772 0.35149 Eigenvalues --- 0.36132 0.37830 0.39785 0.45625 0.54962 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.79860776D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13314 -0.10797 -0.02518 Iteration 1 RMS(Cart)= 0.00095315 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74692 0.00002 -0.00000 0.00003 0.00003 2.74695 R2 2.75009 0.00001 -0.00003 0.00003 0.00000 2.75009 R3 1.91753 -0.00000 -0.00002 0.00000 -0.00002 1.91751 R4 2.86992 -0.00002 0.00002 -0.00011 -0.00009 2.86983 R5 2.07047 0.00001 0.00000 0.00004 0.00004 2.07051 R6 2.09082 -0.00000 -0.00001 0.00001 -0.00000 2.09082 R7 2.69062 -0.00002 -0.00001 -0.00000 -0.00002 2.69061 R8 2.07937 0.00001 -0.00003 0.00006 0.00003 2.07941 R9 2.07309 0.00000 0.00000 -0.00001 -0.00000 2.07309 R10 1.81887 0.00000 0.00000 0.00001 0.00001 1.81887 R11 2.06221 -0.00000 -0.00000 -0.00000 -0.00001 2.06220 R12 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R13 2.08566 -0.00000 -0.00000 -0.00000 -0.00000 2.08565 A1 1.97656 -0.00000 0.00007 -0.00004 0.00003 1.97658 A2 1.92350 0.00000 0.00007 0.00002 0.00009 1.92358 A3 1.92512 0.00000 0.00011 0.00002 0.00013 1.92525 A4 1.97444 0.00005 -0.00008 0.00013 0.00004 1.97448 A5 1.87979 0.00082 0.00023 -0.00023 -0.00000 1.87979 A6 1.97322 -0.00083 -0.00021 0.00028 0.00008 1.97329 A7 1.90116 0.00008 0.00017 -0.00001 0.00016 1.90132 A8 1.86919 -0.00008 -0.00006 -0.00009 -0.00016 1.86904 A9 1.86201 -0.00002 -0.00003 -0.00009 -0.00012 1.86189 A10 1.92339 -0.00001 -0.00008 0.00002 -0.00006 1.92333 A11 1.90959 0.00019 -0.00000 -0.00015 -0.00016 1.90943 A12 1.89059 -0.00019 0.00007 0.00005 0.00012 1.89071 A13 1.91954 0.00086 0.00015 -0.00024 -0.00008 1.91946 A14 1.94214 -0.00085 -0.00018 0.00031 0.00013 1.94227 A15 1.87765 0.00000 0.00004 0.00000 0.00005 1.87770 A16 1.89495 -0.00001 0.00008 -0.00007 0.00001 1.89496 A17 1.91333 -0.00000 0.00000 -0.00003 -0.00003 1.91330 A18 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A19 1.99126 0.00000 -0.00000 0.00000 0.00000 1.99126 A20 1.87762 0.00000 -0.00001 0.00000 -0.00000 1.87762 A21 1.89119 0.00000 0.00002 0.00001 0.00003 1.89122 A22 1.87717 0.00000 -0.00001 0.00001 -0.00000 1.87717 D1 -3.03592 0.00047 0.00145 0.00018 0.00163 -3.03429 D2 1.14522 -0.00022 0.00113 0.00028 0.00141 1.14663 D3 -0.90743 -0.00024 0.00114 0.00037 0.00151 -0.90592 D4 -0.87012 0.00047 0.00170 0.00019 0.00189 -0.86823 D5 -2.97216 -0.00022 0.00138 0.00028 0.00167 -2.97049 D6 1.25837 -0.00024 0.00139 0.00038 0.00177 1.26014 D7 3.09003 0.00000 0.00011 -0.00018 -0.00007 3.08996 D8 -1.13791 -0.00000 0.00010 -0.00019 -0.00009 -1.13799 D9 0.96569 0.00000 0.00008 -0.00017 -0.00009 0.96560 D10 0.92511 -0.00000 -0.00012 -0.00019 -0.00030 0.92481 D11 2.98036 -0.00000 -0.00013 -0.00020 -0.00032 2.98004 D12 -1.19923 -0.00000 -0.00014 -0.00018 -0.00032 -1.19955 D13 -0.94248 -0.00220 0.00000 0.00000 0.00000 -0.94248 D14 1.17017 -0.00102 0.00014 -0.00038 -0.00024 1.16993 D15 -3.07089 -0.00102 0.00022 -0.00043 -0.00021 -3.07110 D16 1.14735 -0.00109 0.00036 -0.00022 0.00014 1.14748 D17 -3.02318 0.00009 0.00049 -0.00060 -0.00011 -3.02329 D18 -0.98106 0.00009 0.00058 -0.00065 -0.00007 -0.98113 D19 -3.12824 -0.00111 0.00037 -0.00038 -0.00001 -3.12825 D20 -1.01559 0.00007 0.00051 -0.00076 -0.00025 -1.01584 D21 1.02653 0.00007 0.00059 -0.00081 -0.00022 1.02632 D22 -3.06384 0.00053 -0.00061 -0.00008 -0.00069 -3.06453 D23 1.11265 -0.00026 -0.00065 0.00025 -0.00040 1.11225 D24 -0.96624 -0.00028 -0.00070 0.00021 -0.00049 -0.96673 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003669 0.001800 NO RMS Displacement 0.000953 0.001200 YES Predicted change in Energy=-3.320012D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.416920 -0.597296 0.581052 2 6 0 0.374660 0.598608 0.818195 3 6 0 1.716514 0.306914 1.466764 4 8 0 1.532375 -0.450664 2.658148 5 1 0 2.387470 -0.562417 3.085632 6 6 0 -1.638246 -0.338832 -0.166884 7 1 0 -2.158025 -1.279484 -0.356296 8 1 0 -2.303265 0.291655 0.429560 9 1 0 -1.475821 0.169263 -1.133097 10 1 0 0.142638 -1.300340 0.109628 11 1 0 2.350199 -0.250718 0.760848 12 1 0 2.213889 1.262239 1.675209 13 1 0 -0.203552 1.255617 1.477360 14 1 0 0.577885 1.173911 -0.104774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453624 0.000000 3 C 2.480650 1.518650 0.000000 4 O 2.852294 2.413856 1.423808 0.000000 5 H 3.760152 3.246637 1.956183 0.962507 0.000000 6 C 1.455283 2.429191 3.786847 4.248076 5.180275 7 H 2.091757 3.364692 4.566427 4.836617 5.746527 8 H 2.090809 2.723333 4.151464 4.497753 5.457761 9 H 2.155734 2.723263 4.119372 4.879251 5.766979 10 H 1.014700 2.040075 2.627198 3.024611 3.800053 11 H 2.794529 2.151138 1.100375 2.075707 2.345882 12 H 3.402383 2.134863 1.097031 2.089179 2.312745 13 H 2.069344 1.095669 2.141683 2.705384 3.550378 14 H 2.144102 1.106412 2.125534 3.344254 4.058094 6 7 8 9 10 6 C 0.000000 7 H 1.091270 0.000000 8 H 1.093394 1.762708 0.000000 9 H 1.103680 1.779800 1.772439 0.000000 10 H 2.042671 2.347460 2.935855 2.514658 0.000000 11 H 4.095870 4.757148 4.696664 4.289737 2.529648 12 H 4.560228 5.449862 4.785223 4.763941 3.648004 13 H 2.702621 3.689037 2.536909 3.100536 2.919496 14 H 2.683931 3.683424 3.060215 2.506885 2.521374 11 12 13 14 11 H 0.000000 12 H 1.773040 0.000000 13 H 3.050259 2.425533 0.000000 14 H 2.433099 2.419226 1.766485 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.4426402 2.4949435 2.2769602 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.4767489440 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.68D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000175 0.000244 0.000211 Rot= 1.000000 -0.000040 -0.000031 -0.000026 Ang= -0.01 deg. 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) = -249.775626293 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001001964 -0.000232007 -0.002175332 2 6 -0.001430866 0.000974287 0.003408536 3 6 0.000602242 -0.002779012 -0.002498864 4 8 -0.000172689 0.002041989 0.001267955 5 1 0.000001899 0.000000070 -0.000000328 6 6 -0.000005493 0.000002219 -0.000004658 7 1 0.000000089 -0.000000781 -0.000000020 8 1 0.000000611 -0.000001287 0.000001006 9 1 0.000000576 -0.000001330 0.000001698 10 1 0.000000560 -0.000000662 -0.000000942 11 1 0.000001816 -0.000004335 -0.000002900 12 1 -0.000002240 -0.000000091 -0.000000281 13 1 -0.000000004 0.000000228 0.000002585 14 1 0.000001537 0.000000713 0.000001547 ------------------------------------------------------------------- Cartesian Forces: Max 0.003408536 RMS 0.000982488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002209171 RMS 0.000477339 Search for a local minimum. Step number 5 out of a maximum of 69 on scan point 35 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.42D-08 DEPred=-3.32D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.25D-03 DXMaxT set to 1.14D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00199 0.00231 0.00351 0.01851 0.02187 Eigenvalues --- 0.04792 0.05233 0.05539 0.07079 0.07652 Eigenvalues --- 0.08779 0.10346 0.11609 0.12006 0.14473 Eigenvalues --- 0.14601 0.16112 0.16663 0.17378 0.21940 Eigenvalues --- 0.23186 0.25129 0.30149 0.31300 0.32559 Eigenvalues --- 0.33286 0.34240 0.34433 0.34769 0.35047 Eigenvalues --- 0.36155 0.37580 0.39686 0.45636 0.54968 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.41127242D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05366 -0.04901 -0.00574 0.00109 Iteration 1 RMS(Cart)= 0.00004627 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74695 0.00000 0.00000 0.00000 0.00001 2.74696 R2 2.75009 0.00000 0.00000 0.00002 0.00002 2.75010 R3 1.91751 0.00000 -0.00000 0.00000 0.00000 1.91751 R4 2.86983 -0.00000 -0.00001 -0.00001 -0.00001 2.86982 R5 2.07051 0.00000 0.00000 0.00000 0.00001 2.07052 R6 2.09082 -0.00000 -0.00000 -0.00000 -0.00000 2.09081 R7 2.69061 -0.00000 0.00000 -0.00001 -0.00001 2.69060 R8 2.07941 0.00001 0.00000 0.00001 0.00001 2.07942 R9 2.07309 -0.00000 -0.00000 -0.00000 -0.00000 2.07308 R10 1.81887 0.00000 -0.00000 0.00000 0.00000 1.81888 R11 2.06220 0.00000 -0.00000 0.00000 0.00000 2.06220 R12 2.06621 -0.00000 -0.00000 -0.00000 -0.00000 2.06621 R13 2.08565 -0.00000 -0.00000 -0.00001 -0.00001 2.08565 A1 1.97658 0.00000 0.00000 -0.00001 -0.00000 1.97658 A2 1.92358 -0.00000 0.00000 -0.00001 -0.00000 1.92358 A3 1.92525 -0.00000 0.00001 -0.00001 -0.00001 1.92524 A4 1.97448 0.00004 0.00000 0.00003 0.00003 1.97451 A5 1.87979 0.00083 -0.00001 0.00000 -0.00000 1.87978 A6 1.97329 -0.00084 0.00001 -0.00000 0.00001 1.97330 A7 1.90132 0.00007 0.00001 -0.00002 -0.00002 1.90130 A8 1.86904 -0.00006 -0.00001 -0.00001 -0.00002 1.86902 A9 1.86189 -0.00001 -0.00001 0.00001 0.00000 1.86189 A10 1.92333 0.00001 -0.00000 -0.00000 -0.00001 1.92333 A11 1.90943 0.00020 -0.00001 0.00001 -0.00001 1.90943 A12 1.89071 -0.00020 0.00001 -0.00001 -0.00000 1.89071 A13 1.91946 0.00085 -0.00001 -0.00000 -0.00001 1.91944 A14 1.94227 -0.00086 0.00001 -0.00001 0.00001 1.94228 A15 1.87770 -0.00000 0.00000 0.00002 0.00002 1.87772 A16 1.89496 -0.00000 0.00000 0.00000 0.00000 1.89496 A17 1.91330 0.00000 -0.00000 0.00000 -0.00000 1.91330 A18 1.90974 -0.00000 -0.00000 -0.00000 -0.00000 1.90974 A19 1.99126 -0.00000 0.00000 -0.00001 -0.00001 1.99125 A20 1.87762 0.00000 -0.00000 0.00000 0.00000 1.87762 A21 1.89122 0.00000 0.00000 0.00000 0.00000 1.89123 A22 1.87717 0.00000 0.00000 0.00001 0.00001 1.87718 D1 -3.03429 0.00046 0.00006 0.00001 0.00007 -3.03422 D2 1.14663 -0.00021 0.00005 0.00002 0.00008 1.14671 D3 -0.90592 -0.00024 0.00006 0.00001 0.00007 -0.90585 D4 -0.86823 0.00046 0.00007 -0.00002 0.00005 -0.86817 D5 -2.97049 -0.00021 0.00007 -0.00001 0.00006 -2.97043 D6 1.26014 -0.00024 0.00007 -0.00002 0.00006 1.26020 D7 3.08996 -0.00000 -0.00001 -0.00003 -0.00003 3.08993 D8 -1.13799 -0.00000 -0.00001 -0.00003 -0.00003 -1.13803 D9 0.96560 -0.00000 -0.00001 -0.00002 -0.00003 0.96557 D10 0.92481 -0.00000 -0.00002 -0.00000 -0.00002 0.92479 D11 2.98004 -0.00000 -0.00002 -0.00000 -0.00002 2.98001 D12 -1.19955 0.00000 -0.00002 0.00000 -0.00002 -1.19957 D13 -0.94248 -0.00221 0.00000 0.00000 0.00000 -0.94248 D14 1.16993 -0.00102 -0.00002 -0.00000 -0.00002 1.16991 D15 -3.07110 -0.00102 -0.00002 0.00001 -0.00000 -3.07110 D16 1.14748 -0.00109 -0.00000 0.00000 0.00000 1.14749 D17 -3.02329 0.00010 -0.00002 -0.00000 -0.00002 -3.02331 D18 -0.98113 0.00010 -0.00002 0.00002 -0.00000 -0.98113 D19 -3.12825 -0.00111 -0.00001 -0.00001 -0.00002 -3.12827 D20 -1.01584 0.00008 -0.00003 -0.00001 -0.00004 -1.01588 D21 1.02632 0.00008 -0.00003 0.00001 -0.00002 1.02630 D22 -3.06453 0.00054 -0.00012 0.00001 -0.00011 -3.06464 D23 1.11225 -0.00027 -0.00009 0.00000 -0.00009 1.11216 D24 -0.96673 -0.00027 -0.00010 -0.00001 -0.00011 -0.96684 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.695114D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4553 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0147 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5186 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0957 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1064 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4238 -DE/DX = 0.0 ! ! R8 R(3,11) 1.1004 -DE/DX = 0.0 ! ! R9 R(3,12) 1.097 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9625 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0934 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1037 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.2498 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.2132 -DE/DX = 0.0 ! ! A3 A(6,1,10) 110.3086 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.1296 -DE/DX = 0.0 ! ! A5 A(1,2,13) 107.7039 -DE/DX = 0.0008 ! ! A6 A(1,2,14) 113.0613 -DE/DX = -0.0008 ! ! A7 A(3,2,13) 108.9375 -DE/DX = 0.0001 ! ! A8 A(3,2,14) 107.088 -DE/DX = -0.0001 ! ! A9 A(13,2,14) 106.6783 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.1989 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.4024 -DE/DX = 0.0002 ! ! A12 A(2,3,12) 108.3297 -DE/DX = -0.0002 ! ! A13 A(4,3,11) 109.9768 -DE/DX = 0.0009 ! ! A14 A(4,3,12) 111.2841 -DE/DX = -0.0009 ! ! A15 A(11,3,12) 107.5841 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.5732 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.6241 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.4201 -DE/DX = 0.0 ! ! A19 A(1,6,9) 114.091 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.5796 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.359 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.5538 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.852 -DE/DX = 0.0005 ! ! D2 D(6,1,2,13) 65.6971 -DE/DX = -0.0002 ! ! D3 D(6,1,2,14) -51.9054 -DE/DX = -0.0002 ! ! D4 D(10,1,2,3) -49.7457 -DE/DX = 0.0005 ! ! D5 D(10,1,2,13) -170.1967 -DE/DX = -0.0002 ! ! D6 D(10,1,2,14) 72.2008 -DE/DX = -0.0002 ! ! D7 D(2,1,6,7) 177.0419 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.2023 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 55.3248 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 52.9877 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 170.7435 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -68.7294 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -54.0002 -DE/DX = -0.0022 ! ! D14 D(1,2,3,11) 67.0322 -DE/DX = -0.001 ! ! D15 D(1,2,3,12) -175.9609 -DE/DX = -0.001 ! ! D16 D(13,2,3,4) 65.746 -DE/DX = -0.0011 ! ! D17 D(13,2,3,11) -173.2216 -DE/DX = 0.0001 ! ! D18 D(13,2,3,12) -56.2147 -DE/DX = 0.0001 ! ! D19 D(14,2,3,4) -179.2355 -DE/DX = -0.0011 ! ! D20 D(14,2,3,11) -58.2031 -DE/DX = 0.0001 ! ! D21 D(14,2,3,12) 58.8037 -DE/DX = 0.0001 ! ! D22 D(2,3,4,5) -175.5845 -DE/DX = 0.0005 ! ! D23 D(11,3,4,5) 63.727 -DE/DX = -0.0003 ! ! D24 D(12,3,4,5) -55.3895 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01875507 RMS(Int)= 0.01632416 Iteration 2 RMS(Cart)= 0.00042579 RMS(Int)= 0.01632250 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.01632250 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.01632250 Iteration 1 RMS(Cart)= 0.01185724 RMS(Int)= 0.01040068 Iteration 2 RMS(Cart)= 0.00752406 RMS(Int)= 0.01153768 Iteration 3 RMS(Cart)= 0.00478228 RMS(Int)= 0.01323347 Iteration 4 RMS(Cart)= 0.00304307 RMS(Int)= 0.01457807 Iteration 5 RMS(Cart)= 0.00193785 RMS(Int)= 0.01551385 Iteration 6 RMS(Cart)= 0.00123465 RMS(Int)= 0.01613659 Iteration 7 RMS(Cart)= 0.00078689 RMS(Int)= 0.01654302 Iteration 8 RMS(Cart)= 0.00050161 RMS(Int)= 0.01680569 Iteration 9 RMS(Cart)= 0.00031981 RMS(Int)= 0.01697455 Iteration 10 RMS(Cart)= 0.00020391 RMS(Int)= 0.01708276 Iteration 11 RMS(Cart)= 0.00013002 RMS(Int)= 0.01715198 Iteration 12 RMS(Cart)= 0.00008291 RMS(Int)= 0.01719620 Iteration 13 RMS(Cart)= 0.00005287 RMS(Int)= 0.01722444 Iteration 14 RMS(Cart)= 0.00003372 RMS(Int)= 0.01724246 Iteration 15 RMS(Cart)= 0.00002150 RMS(Int)= 0.01725396 Iteration 16 RMS(Cart)= 0.00001371 RMS(Int)= 0.01726129 Iteration 17 RMS(Cart)= 0.00000874 RMS(Int)= 0.01726597 Iteration 18 RMS(Cart)= 0.00000558 RMS(Int)= 0.01726895 Iteration 19 RMS(Cart)= 0.00000356 RMS(Int)= 0.01727086 Iteration 20 RMS(Cart)= 0.00000227 RMS(Int)= 0.01727207 Iteration 21 RMS(Cart)= 0.00000145 RMS(Int)= 0.01727284 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.01727334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.411677 -0.581213 0.602305 2 6 0 0.390886 0.617223 0.783867 3 6 0 1.713190 0.344681 1.479407 4 8 0 1.511330 -0.513714 2.597910 5 1 0 2.355778 -0.643036 3.041381 6 6 0 -1.634421 -0.345053 -0.150720 7 1 0 -2.162839 -1.288692 -0.296903 8 1 0 -2.291349 0.316288 0.420883 9 1 0 -1.472443 0.119408 -1.138827 10 1 0 0.139786 -1.308765 0.159236 11 1 0 2.369328 -0.199595 0.783591 12 1 0 2.198840 1.299758 1.715040 13 1 0 -0.219826 1.256489 1.431170 14 1 0 0.613217 1.204677 -0.126997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453727 0.000000 3 C 2.478234 1.518730 0.000000 4 O 2.772174 2.413538 1.424303 0.000000 5 H 3.689406 3.247372 1.956596 0.962540 0.000000 6 C 1.455308 2.429259 3.786759 4.180809 5.118593 7 H 2.091810 3.364830 4.565827 4.741313 5.654989 8 H 2.090834 2.723362 4.142174 4.459677 5.420618 9 H 2.155838 2.723337 4.129667 4.823582 5.719330 10 H 1.014767 2.040256 2.636728 2.908671 3.696022 11 H 2.812914 2.140427 1.100415 2.031399 2.300965 12 H 3.404560 2.145142 1.097065 2.130918 2.357596 13 H 2.025086 1.095734 2.137820 2.737116 3.582557 14 H 2.184420 1.106438 2.128395 3.344337 4.060687 6 7 8 9 10 6 C 0.000000 7 H 1.091351 0.000000 8 H 1.093460 1.762864 0.000000 9 H 1.103774 1.779951 1.772586 0.000000 10 H 2.042700 2.347455 2.935927 2.514742 0.000000 11 H 4.113892 4.784781 4.703148 4.307744 2.567282 12 H 4.569503 5.456393 4.775338 4.797510 3.669417 13 H 2.658645 3.638609 2.489149 3.076831 2.885770 14 H 2.730220 3.735269 3.086407 2.559607 2.573607 11 12 13 14 11 H 0.000000 12 H 1.773337 0.000000 13 H 3.040273 2.435652 0.000000 14 H 2.425918 2.432353 1.767634 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0434169 2.5645847 2.3037623 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9615613076 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.80D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.009738 0.019960 -0.009750 Rot= 0.999975 -0.006577 -0.001966 -0.001471 Ang= -0.80 deg. 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) = -249.773046935 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004832883 -0.000932516 -0.008901804 2 6 -0.007420226 0.003781108 0.015075608 3 6 0.003371235 -0.014652350 -0.011320250 4 8 -0.001101952 0.008246308 0.006764205 5 1 0.000135559 0.000267025 0.000000752 6 6 -0.000008335 0.000327991 -0.000820823 7 1 0.000082675 0.000005856 0.000071577 8 1 0.000018938 0.000096737 0.000096335 9 1 -0.000330374 -0.000208481 0.000201667 10 1 -0.000340384 -0.000932866 -0.000265789 11 1 0.001602148 0.004253171 -0.003266166 12 1 -0.001314860 -0.001234862 0.004637215 13 1 0.002260240 0.004802578 -0.000379235 14 1 -0.001787550 -0.003819701 -0.001893291 ------------------------------------------------------------------- Cartesian Forces: Max 0.015075608 RMS 0.004823541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009696975 RMS 0.002453539 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 36 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00199 0.00231 0.00351 0.01853 0.02187 Eigenvalues --- 0.04809 0.05180 0.05611 0.07079 0.07653 Eigenvalues --- 0.08761 0.10326 0.11633 0.11998 0.14463 Eigenvalues --- 0.14625 0.16112 0.16659 0.17378 0.21842 Eigenvalues --- 0.23245 0.25093 0.30142 0.31298 0.32561 Eigenvalues --- 0.33280 0.34236 0.34435 0.34768 0.35051 Eigenvalues --- 0.36146 0.37569 0.39726 0.45634 0.54968 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.48964402D-03 EMin= 1.99205720D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04305324 RMS(Int)= 0.00128509 Iteration 2 RMS(Cart)= 0.00159461 RMS(Int)= 0.00029481 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00029481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029481 Iteration 1 RMS(Cart)= 0.00001301 RMS(Int)= 0.00001159 Iteration 2 RMS(Cart)= 0.00000829 RMS(Int)= 0.00001286 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00001475 Iteration 4 RMS(Cart)= 0.00000336 RMS(Int)= 0.00001624 Iteration 5 RMS(Cart)= 0.00000214 RMS(Int)= 0.00001728 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00001797 Iteration 7 RMS(Cart)= 0.00000087 RMS(Int)= 0.00001842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74715 0.00021 0.00000 -0.00093 -0.00093 2.74622 R2 2.75013 0.00047 0.00000 -0.00064 -0.00064 2.74949 R3 1.91763 0.00060 0.00000 -0.00031 -0.00031 1.91732 R4 2.86998 0.00145 0.00000 0.00463 0.00463 2.87462 R5 2.07064 0.00132 0.00000 0.00106 0.00106 2.07170 R6 2.09086 -0.00083 0.00000 -0.00040 -0.00040 2.09046 R7 2.69154 0.00032 0.00000 -0.00030 -0.00030 2.69124 R8 2.07948 0.00092 0.00000 -0.00000 -0.00000 2.07948 R9 2.07315 -0.00066 0.00000 -0.00042 -0.00042 2.07273 R10 1.81894 0.00008 0.00000 -0.00003 -0.00003 1.81891 R11 2.06235 -0.00005 0.00000 -0.00017 -0.00017 2.06219 R12 2.06634 0.00010 0.00000 0.00022 0.00022 2.06656 R13 2.08583 -0.00032 0.00000 -0.00003 -0.00003 2.08580 A1 1.97653 -0.00044 0.00000 -0.00149 -0.00149 1.97504 A2 1.92364 0.00084 0.00000 0.00516 0.00516 1.92880 A3 1.92518 -0.00035 0.00000 0.00310 0.00309 1.92828 A4 1.97135 0.00126 0.00000 0.00616 0.00546 1.97681 A5 1.82042 0.00543 0.00000 0.04760 0.04737 1.86779 A6 2.03289 -0.00615 0.00000 -0.04946 -0.04940 1.98349 A7 1.89591 -0.00159 0.00000 0.00963 0.00887 1.90478 A8 1.87271 0.00154 0.00000 -0.00478 -0.00533 1.86738 A9 1.86352 -0.00038 0.00000 -0.00484 -0.00425 1.85928 A10 1.92240 0.00144 0.00000 0.00694 0.00628 1.92868 A11 1.89475 -0.00073 0.00000 0.00949 0.00885 1.90360 A12 1.90452 0.00032 0.00000 -0.01003 -0.01046 1.89406 A13 1.85769 0.00578 0.00000 0.05030 0.04994 1.90763 A14 2.00286 -0.00635 0.00000 -0.04990 -0.04997 1.95289 A15 1.87806 -0.00019 0.00000 -0.00281 -0.00236 1.87570 A16 1.89489 -0.00040 0.00000 -0.00268 -0.00268 1.89220 A17 1.91326 -0.00022 0.00000 -0.00044 -0.00044 1.91282 A18 1.90968 -0.00019 0.00000 -0.00026 -0.00026 1.90942 A19 1.99127 0.00051 0.00000 0.00176 0.00176 1.99304 A20 1.87768 0.00009 0.00000 -0.00018 -0.00018 1.87750 A21 1.89124 -0.00012 0.00000 -0.00018 -0.00018 1.89105 A22 1.87720 -0.00009 0.00000 -0.00080 -0.00080 1.87639 D1 -3.06679 0.00143 0.00000 0.05676 0.05678 -3.01001 D2 1.16092 -0.00064 0.00000 0.01289 0.01239 1.17331 D3 -0.88749 -0.00057 0.00000 0.01289 0.01337 -0.87412 D4 -0.90080 0.00130 0.00000 0.06371 0.06373 -0.83707 D5 -2.95627 -0.00076 0.00000 0.01984 0.01934 -2.93693 D6 1.27850 -0.00070 0.00000 0.01984 0.02032 1.29882 D7 3.08993 0.00036 0.00000 0.00721 0.00721 3.09714 D8 -1.13802 0.00023 0.00000 0.00658 0.00659 -1.13144 D9 0.96557 0.00032 0.00000 0.00655 0.00655 0.97212 D10 0.92478 -0.00016 0.00000 -0.00086 -0.00086 0.92391 D11 2.98001 -0.00029 0.00000 -0.00149 -0.00149 2.97852 D12 -1.19958 -0.00020 0.00000 -0.00152 -0.00153 -1.20111 D13 -0.78540 -0.00970 0.00000 0.00000 0.00000 -0.78540 D14 1.24226 -0.00238 0.00000 0.06969 0.06976 1.31202 D15 -2.99878 -0.00283 0.00000 0.06610 0.06605 -2.93273 D16 1.22528 -0.00331 0.00000 0.06797 0.06802 1.29330 D17 -3.03024 0.00401 0.00000 0.13766 0.13777 -2.89247 D18 -0.98809 0.00356 0.00000 0.13407 0.13406 -0.85403 D19 -3.04934 -0.00375 0.00000 0.06467 0.06471 -2.98463 D20 -1.02167 0.00356 0.00000 0.13436 0.13447 -0.88721 D21 1.02048 0.00311 0.00000 0.13077 0.13075 1.15123 D22 -3.10295 0.00222 0.00000 0.03829 0.03837 -3.06458 D23 1.12948 -0.00095 0.00000 -0.00513 -0.00587 1.12361 D24 -0.94574 -0.00095 0.00000 -0.00678 -0.00612 -0.95185 Item Value Threshold Converged? Maximum Force 0.003596 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 0.116091 0.001800 NO RMS Displacement 0.042799 0.001200 NO Predicted change in Energy=-1.381120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.435740 -0.579944 0.624691 2 6 0 0.374632 0.612229 0.808847 3 6 0 1.713601 0.331675 1.474011 4 8 0 1.544828 -0.541537 2.586309 5 1 0 2.395519 -0.643014 3.025032 6 6 0 -1.634534 -0.340774 -0.164372 7 1 0 -2.173860 -1.279073 -0.304279 8 1 0 -2.295266 0.342330 0.376662 9 1 0 -1.441769 0.100629 -1.157494 10 1 0 0.116667 -1.325397 0.214128 11 1 0 2.387349 -0.138163 0.741735 12 1 0 2.163164 1.287650 1.769087 13 1 0 -0.202940 1.298561 1.439101 14 1 0 0.588148 1.153282 -0.132114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453236 0.000000 3 C 2.484364 1.521181 0.000000 4 O 2.787843 2.420724 1.424145 0.000000 5 H 3.712364 3.251322 1.954660 0.962524 0.000000 6 C 1.454968 2.427369 3.787677 4.208906 5.148299 7 H 2.091131 3.363166 4.568280 4.767399 5.689298 8 H 2.090441 2.718085 4.156357 4.517751 5.476151 9 H 2.156724 2.725353 4.115163 4.831997 5.724624 10 H 1.014601 2.043192 2.623623 2.877729 3.682391 11 H 2.859843 2.149098 1.100415 2.067608 2.338458 12 H 3.398802 2.139416 1.096843 2.096692 2.314919 13 H 2.060642 1.096295 2.146909 2.785093 3.610663 14 H 2.150622 1.106225 2.126340 3.343272 4.057196 6 7 8 9 10 6 C 0.000000 7 H 1.091262 0.000000 8 H 1.093578 1.762772 0.000000 9 H 1.103760 1.779750 1.772149 0.000000 10 H 2.044371 2.348916 2.936861 2.518654 0.000000 11 H 4.127666 4.816685 4.721338 4.280916 2.616084 12 H 4.562076 5.449467 4.765509 4.792644 3.665251 13 H 2.703332 3.683490 2.533965 3.116416 2.913395 14 H 2.678350 3.684384 3.038186 2.506002 2.546768 11 12 13 14 11 H 0.000000 12 H 1.771624 0.000000 13 H 3.043041 2.389030 0.000000 14 H 2.380875 2.472508 1.765119 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.2060583 2.5434554 2.2874577 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.7361723851 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.81D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.009395 0.004249 0.008221 Rot= 0.999988 -0.004200 -0.002459 -0.000593 Ang= -0.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.774423628 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001821135 -0.000348150 -0.003906973 2 6 -0.003162545 0.002022930 0.006441985 3 6 0.002096856 -0.005002078 -0.005159925 4 8 -0.000712660 0.003513890 0.002348239 5 1 0.000045699 0.000008746 0.000010416 6 6 -0.000126153 -0.000035196 -0.000174059 7 1 -0.000031413 -0.000015735 -0.000010438 8 1 0.000013833 -0.000005878 0.000013029 9 1 0.000049315 -0.000042624 0.000081525 10 1 0.000024150 -0.000065180 0.000109955 11 1 0.000159528 0.000319309 -0.000093906 12 1 -0.000218352 -0.000203685 0.000604800 13 1 0.000284804 0.000337099 -0.000115475 14 1 -0.000244197 -0.000483448 -0.000149174 ------------------------------------------------------------------- Cartesian Forces: Max 0.006441985 RMS 0.001889201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003935183 RMS 0.000863894 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 36 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.38D-03 DEPred=-1.38D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 1.9224D+00 9.9681D-01 Trust test= 9.97D-01 RLast= 3.32D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00232 0.00351 0.01872 0.02178 Eigenvalues --- 0.04800 0.05220 0.05522 0.07070 0.07654 Eigenvalues --- 0.08787 0.10347 0.11491 0.11976 0.14484 Eigenvalues --- 0.14612 0.16118 0.16664 0.17385 0.21962 Eigenvalues --- 0.23228 0.25128 0.30136 0.31302 0.32539 Eigenvalues --- 0.33286 0.34235 0.34430 0.34766 0.35044 Eigenvalues --- 0.36136 0.37594 0.39687 0.45635 0.54967 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.37428170D-05 EMin= 1.99274842D-03 Quartic linear search produced a step of 0.12502. Iteration 1 RMS(Cart)= 0.02354279 RMS(Int)= 0.00024842 Iteration 2 RMS(Cart)= 0.00035972 RMS(Int)= 0.00004301 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004301 Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74622 -0.00006 -0.00012 -0.00003 -0.00014 2.74607 R2 2.74949 0.00011 -0.00008 -0.00037 -0.00045 2.74904 R3 1.91732 0.00002 -0.00004 -0.00031 -0.00035 1.91696 R4 2.87462 0.00046 0.00058 0.00095 0.00153 2.87614 R5 2.07170 -0.00001 0.00013 -0.00044 -0.00031 2.07139 R6 2.09046 -0.00016 -0.00005 -0.00019 -0.00024 2.09022 R7 2.69124 -0.00024 -0.00004 -0.00001 -0.00005 2.69119 R8 2.07948 0.00002 -0.00000 -0.00044 -0.00044 2.07904 R9 2.07273 -0.00010 -0.00005 -0.00022 -0.00027 2.07246 R10 1.81891 0.00004 -0.00000 0.00012 0.00012 1.81903 R11 2.06219 0.00003 -0.00002 0.00010 0.00007 2.06226 R12 2.06656 -0.00001 0.00003 0.00007 0.00010 2.06666 R13 2.08580 -0.00008 -0.00000 -0.00017 -0.00018 2.08563 A1 1.97504 0.00014 -0.00019 0.00166 0.00147 1.97651 A2 1.92880 -0.00002 0.00065 -0.00009 0.00055 1.92935 A3 1.92828 -0.00005 0.00039 0.00191 0.00229 1.93057 A4 1.97681 0.00004 0.00068 -0.00151 -0.00093 1.97588 A5 1.86779 0.00165 0.00592 0.00166 0.00755 1.87535 A6 1.98349 -0.00174 -0.00618 -0.00154 -0.00772 1.97577 A7 1.90478 0.00003 0.00111 0.00154 0.00255 1.90733 A8 1.86738 0.00009 -0.00067 -0.00093 -0.00169 1.86569 A9 1.85928 -0.00004 -0.00053 0.00108 0.00064 1.85991 A10 1.92868 -0.00032 0.00078 -0.00304 -0.00235 1.92633 A11 1.90360 0.00050 0.00111 0.00144 0.00246 1.90606 A12 1.89406 -0.00012 -0.00131 0.00150 0.00012 1.89418 A13 1.90763 0.00169 0.00624 -0.00123 0.00497 1.91260 A14 1.95289 -0.00169 -0.00625 -0.00065 -0.00691 1.94598 A15 1.87570 -0.00001 -0.00030 0.00220 0.00197 1.87767 A16 1.89220 -0.00003 -0.00034 0.00078 0.00044 1.89264 A17 1.91282 0.00005 -0.00006 0.00073 0.00067 1.91349 A18 1.90942 -0.00001 -0.00003 0.00030 0.00027 1.90969 A19 1.99304 -0.00010 0.00022 -0.00148 -0.00126 1.99177 A20 1.87750 -0.00000 -0.00002 -0.00015 -0.00017 1.87733 A21 1.89105 0.00002 -0.00002 0.00060 0.00058 1.89163 A22 1.87639 0.00005 -0.00010 0.00006 -0.00004 1.87635 D1 -3.01001 0.00086 0.00710 0.03554 0.04264 -2.96737 D2 1.17331 -0.00032 0.00155 0.03341 0.03489 1.20820 D3 -0.87412 -0.00035 0.00167 0.03189 0.03363 -0.84049 D4 -0.83707 0.00088 0.00797 0.03923 0.04720 -0.78987 D5 -2.93693 -0.00030 0.00242 0.03710 0.03944 -2.89749 D6 1.29882 -0.00033 0.00254 0.03557 0.03819 1.33701 D7 3.09714 0.00001 0.00090 0.00031 0.00122 3.09836 D8 -1.13144 0.00003 0.00082 0.00073 0.00156 -1.12988 D9 0.97212 0.00002 0.00082 0.00003 0.00085 0.97297 D10 0.92391 -0.00002 -0.00011 -0.00229 -0.00240 0.92152 D11 2.97852 -0.00000 -0.00019 -0.00187 -0.00206 2.97647 D12 -1.20111 -0.00002 -0.00019 -0.00258 -0.00277 -1.20387 D13 -0.78540 -0.00394 0.00000 0.00000 0.00000 -0.78540 D14 1.31202 -0.00173 0.00872 -0.00249 0.00624 1.31826 D15 -2.93273 -0.00154 0.00826 0.00177 0.01001 -2.92272 D16 1.29330 -0.00181 0.00850 0.00219 0.01070 1.30400 D17 -2.89247 0.00040 0.01722 -0.00030 0.01694 -2.87553 D18 -0.85403 0.00058 0.01676 0.00396 0.02071 -0.83331 D19 -2.98463 -0.00179 0.00809 0.00373 0.01182 -2.97281 D20 -0.88721 0.00042 0.01681 0.00124 0.01806 -0.86915 D21 1.15123 0.00060 0.01635 0.00549 0.02184 1.17307 D22 -3.06458 0.00101 0.00480 -0.00742 -0.00262 -3.06720 D23 1.12361 -0.00048 -0.00073 -0.00652 -0.00736 1.11625 D24 -0.95185 -0.00052 -0.00076 -0.00806 -0.00873 -0.96058 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.089530 0.001800 NO RMS Displacement 0.023566 0.001200 NO Predicted change in Energy=-2.853626D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.448852 -0.571874 0.643533 2 6 0 0.364391 0.618805 0.824065 3 6 0 1.712939 0.332016 1.468749 4 8 0 1.555456 -0.548863 2.576613 5 1 0 2.411510 -0.657800 3.003087 6 6 0 -1.629965 -0.341918 -0.173979 7 1 0 -2.171817 -1.279743 -0.307467 8 1 0 -2.297951 0.354860 0.340144 9 1 0 -1.413505 0.079884 -1.170627 10 1 0 0.108073 -1.328791 0.261505 11 1 0 2.379735 -0.127577 0.724064 12 1 0 2.163147 1.284487 1.773476 13 1 0 -0.201116 1.309803 1.459854 14 1 0 0.567755 1.155163 -0.121672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453159 0.000000 3 C 2.484218 1.521988 0.000000 4 O 2.784704 2.419403 1.424118 0.000000 5 H 3.708982 3.250932 1.954976 0.962588 0.000000 6 C 1.454728 2.428278 3.785201 4.213726 5.150442 7 H 2.091432 3.364104 4.565526 4.769136 5.688010 8 H 2.090466 2.718807 4.166714 4.546125 5.504159 9 H 2.155579 2.725829 4.099332 4.822018 5.709186 10 H 1.014414 2.043356 2.606014 2.839530 3.643119 11 H 2.864400 2.151441 1.100181 2.070955 2.340105 12 H 3.397851 2.140103 1.096699 2.091767 2.312165 13 H 2.066025 1.096131 2.149361 2.790580 3.616469 14 H 2.145154 1.106099 2.125666 3.340659 4.055908 6 7 8 9 10 6 C 0.000000 7 H 1.091301 0.000000 8 H 1.093631 1.762736 0.000000 9 H 1.103666 1.780076 1.772086 0.000000 10 H 2.045566 2.350326 2.937656 2.520033 0.000000 11 H 4.114622 4.807095 4.718145 4.245181 2.611000 12 H 4.563494 5.449542 4.777033 4.786570 3.652206 13 H 2.727489 3.703083 2.561714 3.146747 2.914415 14 H 2.659691 3.669951 3.010985 2.486347 2.555027 11 12 13 14 11 H 0.000000 12 H 1.772597 0.000000 13 H 3.044378 2.385109 0.000000 14 H 2.375703 2.480643 1.765305 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.2523340 2.5436550 2.2866111 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.7670118382 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.85D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.005995 0.006989 0.004012 Rot= 0.999998 -0.001662 -0.001058 -0.000588 Ang= -0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.774453865 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001390581 -0.000568688 -0.003155061 2 6 -0.002033481 0.001626359 0.004936448 3 6 0.001194419 -0.003738960 -0.004020642 4 8 -0.000450852 0.002640995 0.002172186 5 1 -0.000014481 -0.000001529 -0.000020747 6 6 -0.000034485 0.000020848 -0.000023411 7 1 0.000010676 0.000000983 0.000001008 8 1 0.000002709 -0.000009975 -0.000004393 9 1 -0.000015313 -0.000003539 -0.000013155 10 1 -0.000006665 0.000011677 0.000045763 11 1 0.000012261 -0.000003459 0.000048970 12 1 -0.000029506 0.000012562 -0.000027236 13 1 0.000038433 0.000015184 0.000021850 14 1 -0.000064298 -0.000002458 0.000038418 ------------------------------------------------------------------- Cartesian Forces: Max 0.004936448 RMS 0.001437976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003163591 RMS 0.000683986 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 36 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.02D-05 DEPred=-2.85D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.9224D+00 3.2463D-01 Trust test= 1.06D+00 RLast= 1.08D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00192 0.00220 0.00351 0.01946 0.02170 Eigenvalues --- 0.04794 0.05208 0.05509 0.07076 0.07652 Eigenvalues --- 0.08786 0.10351 0.11432 0.11998 0.14490 Eigenvalues --- 0.14649 0.16127 0.16668 0.17392 0.21949 Eigenvalues --- 0.23189 0.25136 0.30183 0.31312 0.32515 Eigenvalues --- 0.33289 0.34229 0.34431 0.34767 0.35043 Eigenvalues --- 0.36130 0.37629 0.39691 0.45638 0.54972 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.37727034D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13815 -0.13815 Iteration 1 RMS(Cart)= 0.00351126 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74607 0.00009 -0.00002 0.00025 0.00023 2.74631 R2 2.74904 0.00005 -0.00006 0.00008 0.00002 2.74906 R3 1.91696 -0.00003 -0.00005 -0.00007 -0.00012 1.91685 R4 2.87614 0.00005 0.00021 -0.00008 0.00013 2.87627 R5 2.07139 0.00000 -0.00004 0.00008 0.00003 2.07142 R6 2.09022 -0.00005 -0.00003 -0.00015 -0.00018 2.09004 R7 2.69119 0.00009 -0.00001 0.00037 0.00037 2.69156 R8 2.07904 -0.00002 -0.00006 -0.00008 -0.00014 2.07890 R9 2.07246 -0.00001 -0.00004 0.00001 -0.00003 2.07243 R10 1.81903 -0.00002 0.00002 -0.00005 -0.00003 1.81900 R11 2.06226 -0.00001 0.00001 -0.00002 -0.00001 2.06225 R12 2.06666 -0.00001 0.00001 -0.00003 -0.00002 2.06665 R13 2.08563 0.00001 -0.00002 0.00004 0.00001 2.08564 A1 1.97651 0.00003 0.00020 0.00011 0.00031 1.97682 A2 1.92935 -0.00001 0.00008 0.00003 0.00010 1.92945 A3 1.93057 0.00000 0.00032 0.00013 0.00045 1.93102 A4 1.97588 0.00002 -0.00013 -0.00009 -0.00023 1.97565 A5 1.87535 0.00122 0.00104 -0.00049 0.00056 1.87590 A6 1.97577 -0.00123 -0.00107 0.00073 -0.00034 1.97543 A7 1.90733 0.00006 0.00035 -0.00056 -0.00021 1.90712 A8 1.86569 -0.00003 -0.00023 0.00056 0.00032 1.86601 A9 1.85991 -0.00004 0.00009 -0.00020 -0.00011 1.85980 A10 1.92633 -0.00005 -0.00032 -0.00009 -0.00042 1.92591 A11 1.90606 0.00036 0.00034 0.00008 0.00042 1.90648 A12 1.89418 -0.00032 0.00002 -0.00005 -0.00003 1.89415 A13 1.91260 0.00121 0.00069 -0.00079 -0.00010 1.91250 A14 1.94598 -0.00118 -0.00095 0.00096 0.00000 1.94598 A15 1.87767 -0.00001 0.00027 -0.00011 0.00016 1.87783 A16 1.89264 -0.00001 0.00006 -0.00011 -0.00005 1.89259 A17 1.91349 -0.00002 0.00009 -0.00021 -0.00012 1.91337 A18 1.90969 0.00000 0.00004 0.00002 0.00006 1.90974 A19 1.99177 0.00003 -0.00017 0.00028 0.00011 1.99188 A20 1.87733 0.00000 -0.00002 -0.00002 -0.00005 1.87728 A21 1.89163 -0.00001 0.00008 -0.00009 -0.00001 1.89161 A22 1.87635 -0.00001 -0.00001 0.00001 0.00001 1.87635 D1 -2.96737 0.00064 0.00589 -0.00006 0.00583 -2.96154 D2 1.20820 -0.00029 0.00482 0.00104 0.00586 1.21405 D3 -0.84049 -0.00033 0.00465 0.00118 0.00583 -0.83466 D4 -0.78987 0.00065 0.00652 0.00023 0.00675 -0.78312 D5 -2.89749 -0.00028 0.00545 0.00132 0.00677 -2.89072 D6 1.33701 -0.00032 0.00528 0.00146 0.00674 1.34376 D7 3.09836 0.00000 0.00017 -0.00015 0.00002 3.09837 D8 -1.12988 -0.00000 0.00022 -0.00029 -0.00007 -1.12995 D9 0.97297 0.00001 0.00012 -0.00007 0.00005 0.97301 D10 0.92152 -0.00000 -0.00033 -0.00038 -0.00071 0.92081 D11 2.97647 -0.00001 -0.00028 -0.00051 -0.00080 2.97567 D12 -1.20387 0.00000 -0.00038 -0.00029 -0.00068 -1.20455 D13 -0.78540 -0.00316 0.00000 0.00000 0.00000 -0.78540 D14 1.31826 -0.00147 0.00086 -0.00098 -0.00012 1.31814 D15 -2.92272 -0.00146 0.00138 -0.00110 0.00029 -2.92243 D16 1.30400 -0.00156 0.00148 -0.00107 0.00041 1.30441 D17 -2.87553 0.00014 0.00234 -0.00205 0.00029 -2.87523 D18 -0.83331 0.00015 0.00286 -0.00216 0.00070 -0.83262 D19 -2.97281 -0.00158 0.00163 -0.00129 0.00035 -2.97246 D20 -0.86915 0.00011 0.00250 -0.00227 0.00023 -0.86892 D21 1.17307 0.00012 0.00302 -0.00238 0.00063 1.17370 D22 -3.06720 0.00080 -0.00036 -0.00279 -0.00315 -3.07036 D23 1.11625 -0.00039 -0.00102 -0.00233 -0.00335 1.11290 D24 -0.96058 -0.00042 -0.00121 -0.00228 -0.00348 -0.96406 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.013509 0.001800 NO RMS Displacement 0.003512 0.001200 NO Predicted change in Energy=-4.024147D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.450598 -0.570502 0.646174 2 6 0 0.363138 0.620098 0.825993 3 6 0 1.712794 0.332452 1.468135 4 8 0 1.556388 -0.549295 2.575710 5 1 0 2.413551 -0.661239 2.999130 6 6 0 -1.629201 -0.342205 -0.175432 7 1 0 -2.171100 -1.280158 -0.307769 8 1 0 -2.298368 0.356317 0.334756 9 1 0 -1.409714 0.076624 -1.172680 10 1 0 0.106932 -1.329149 0.268654 11 1 0 2.378400 -0.126917 0.722357 12 1 0 2.163648 1.284559 1.772988 13 1 0 -0.200714 1.311160 1.463212 14 1 0 0.564644 1.156712 -0.119885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453283 0.000000 3 C 2.484192 1.522057 0.000000 4 O 2.784161 2.419264 1.424312 0.000000 5 H 3.707828 3.250930 1.955104 0.962572 0.000000 6 C 1.454738 2.428640 3.784892 4.214220 5.150095 7 H 2.091350 3.364335 4.564973 4.768939 5.686622 8 H 2.090509 2.719284 4.168277 4.549852 5.507857 9 H 2.155668 2.726364 4.097488 4.820785 5.706645 10 H 1.014351 2.043486 2.603549 2.834009 3.636220 11 H 2.864578 2.151757 1.100108 2.070996 2.338895 12 H 3.397829 2.140127 1.096682 2.091925 2.313441 13 H 2.066554 1.096149 2.149280 2.790403 3.617151 14 H 2.144955 1.106004 2.125902 3.340696 4.056065 6 7 8 9 10 6 C 0.000000 7 H 1.091294 0.000000 8 H 1.093622 1.762693 0.000000 9 H 1.103674 1.780066 1.772088 0.000000 10 H 2.045832 2.350339 2.937794 2.520686 0.000000 11 H 4.112572 4.805109 4.717617 4.240567 2.609746 12 H 4.563815 5.449528 4.779092 4.785915 3.650283 13 H 2.731181 3.705904 2.566182 3.151776 2.914249 14 H 2.657592 3.668505 3.007352 2.484564 2.557336 11 12 13 14 11 H 0.000000 12 H 1.772627 0.000000 13 H 3.044464 2.384717 0.000000 14 H 2.376297 2.481154 1.765170 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.2536548 2.5438578 2.2865341 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.7666350664 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.86D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000700 0.001039 0.000559 Rot= 1.000000 -0.000144 -0.000090 -0.000070 Ang= -0.02 deg. 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) = -249.774454341 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001371556 -0.000494720 -0.003122485 2 6 -0.002010971 0.001549279 0.004940210 3 6 0.001090352 -0.003739757 -0.003936983 4 8 -0.000429228 0.002680379 0.002094641 5 1 0.000001039 0.000002662 -0.000004337 6 6 -0.000007834 0.000001541 0.000002844 7 1 0.000000790 -0.000000688 -0.000002376 8 1 -0.000000806 -0.000000765 -0.000001045 9 1 -0.000003024 -0.000001140 -0.000004100 10 1 -0.000001231 0.000001887 0.000011442 11 1 0.000005235 -0.000006777 0.000011222 12 1 -0.000012693 0.000008537 -0.000013252 13 1 0.000010798 -0.000001287 0.000013682 14 1 -0.000013980 0.000000849 0.000010537 ------------------------------------------------------------------- Cartesian Forces: Max 0.004940210 RMS 0.001423928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003146370 RMS 0.000679684 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 36 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.75D-07 DEPred=-4.02D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.66D-02 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00180 0.00214 0.00351 0.01918 0.02163 Eigenvalues --- 0.04786 0.05170 0.05472 0.07070 0.07657 Eigenvalues --- 0.08780 0.10352 0.11320 0.11999 0.13926 Eigenvalues --- 0.14525 0.16110 0.16687 0.17363 0.22066 Eigenvalues --- 0.23028 0.25146 0.30137 0.31200 0.32556 Eigenvalues --- 0.33298 0.34221 0.34429 0.34768 0.35038 Eigenvalues --- 0.36110 0.37733 0.39325 0.45623 0.54972 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.58707877D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20363 -0.20500 0.00137 Iteration 1 RMS(Cart)= 0.00064486 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74631 0.00003 0.00005 0.00003 0.00008 2.74638 R2 2.74906 0.00001 0.00000 -0.00001 -0.00000 2.74905 R3 1.91685 -0.00001 -0.00002 -0.00001 -0.00003 1.91682 R4 2.87627 0.00000 0.00002 -0.00002 0.00000 2.87627 R5 2.07142 0.00000 0.00001 0.00001 0.00002 2.07144 R6 2.09004 -0.00001 -0.00004 -0.00002 -0.00006 2.08999 R7 2.69156 0.00001 0.00007 -0.00000 0.00007 2.69163 R8 2.07890 -0.00000 -0.00003 0.00001 -0.00002 2.07888 R9 2.07243 -0.00000 -0.00001 -0.00000 -0.00001 2.07242 R10 1.81900 -0.00000 -0.00001 0.00001 0.00000 1.81900 R11 2.06225 0.00000 -0.00000 0.00000 0.00000 2.06225 R12 2.06665 -0.00000 -0.00000 0.00000 0.00000 2.06665 R13 2.08564 0.00000 0.00000 0.00001 0.00001 2.08565 A1 1.97682 0.00001 0.00006 0.00003 0.00009 1.97691 A2 1.92945 -0.00000 0.00002 0.00003 0.00005 1.92950 A3 1.93102 0.00000 0.00009 0.00004 0.00013 1.93115 A4 1.97565 0.00006 -0.00004 0.00005 0.00001 1.97565 A5 1.87590 0.00118 0.00010 -0.00003 0.00007 1.87597 A6 1.97543 -0.00121 -0.00006 0.00003 -0.00002 1.97541 A7 1.90712 0.00008 -0.00005 -0.00016 -0.00020 1.90691 A8 1.86601 -0.00008 0.00007 0.00007 0.00013 1.86615 A9 1.85980 -0.00002 -0.00002 0.00003 0.00001 1.85981 A10 1.92591 -0.00000 -0.00008 -0.00003 -0.00011 1.92580 A11 1.90648 0.00031 0.00008 0.00008 0.00016 1.90664 A12 1.89415 -0.00030 -0.00001 -0.00010 -0.00011 1.89404 A13 1.91250 0.00121 -0.00003 -0.00006 -0.00009 1.91242 A14 1.94598 -0.00121 0.00001 0.00008 0.00010 1.94607 A15 1.87783 -0.00000 0.00003 0.00003 0.00006 1.87788 A16 1.89259 -0.00001 -0.00001 -0.00004 -0.00005 1.89255 A17 1.91337 -0.00000 -0.00003 0.00002 -0.00001 1.91337 A18 1.90974 0.00000 0.00001 0.00001 0.00003 1.90977 A19 1.99188 0.00000 0.00002 -0.00000 0.00002 1.99191 A20 1.87728 -0.00000 -0.00001 0.00000 -0.00000 1.87728 A21 1.89161 -0.00000 -0.00000 -0.00003 -0.00003 1.89158 A22 1.87635 -0.00000 0.00000 -0.00001 -0.00001 1.87634 D1 -2.96154 0.00065 0.00113 -0.00008 0.00105 -2.96048 D2 1.21405 -0.00030 0.00115 0.00011 0.00126 1.21531 D3 -0.83466 -0.00034 0.00114 0.00008 0.00122 -0.83344 D4 -0.78312 0.00065 0.00131 0.00003 0.00133 -0.78179 D5 -2.89072 -0.00030 0.00132 0.00022 0.00154 -2.88918 D6 1.34376 -0.00034 0.00132 0.00018 0.00150 1.34525 D7 3.09837 0.00000 0.00000 0.00002 0.00002 3.09839 D8 -1.12995 0.00000 -0.00002 0.00004 0.00003 -1.12992 D9 0.97301 0.00000 0.00001 0.00004 0.00005 0.97306 D10 0.92081 -0.00000 -0.00014 -0.00007 -0.00021 0.92059 D11 2.97567 -0.00000 -0.00016 -0.00005 -0.00021 2.97546 D12 -1.20455 -0.00000 -0.00013 -0.00005 -0.00019 -1.20474 D13 -0.78540 -0.00315 0.00000 0.00000 0.00000 -0.78540 D14 1.31814 -0.00145 -0.00003 -0.00005 -0.00008 1.31806 D15 -2.92243 -0.00145 0.00004 -0.00003 0.00002 -2.92241 D16 1.30441 -0.00156 0.00007 -0.00012 -0.00005 1.30436 D17 -2.87523 0.00014 0.00004 -0.00017 -0.00013 -2.87536 D18 -0.83262 0.00014 0.00011 -0.00015 -0.00003 -0.83265 D19 -2.97246 -0.00158 0.00005 -0.00013 -0.00007 -2.97253 D20 -0.86892 0.00012 0.00002 -0.00017 -0.00015 -0.86907 D21 1.17370 0.00011 0.00010 -0.00015 -0.00005 1.17365 D22 -3.07036 0.00078 -0.00064 0.00038 -0.00026 -3.07061 D23 1.11290 -0.00038 -0.00067 0.00034 -0.00033 1.11257 D24 -0.96406 -0.00041 -0.00070 0.00029 -0.00040 -0.96446 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002488 0.001800 NO RMS Displacement 0.000645 0.001200 YES Predicted change in Energy=-2.412460D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.450925 -0.570265 0.646601 2 6 0 0.362950 0.620303 0.826328 3 6 0 1.712805 0.332507 1.467985 4 8 0 1.556567 -0.549418 2.575492 5 1 0 2.413884 -0.661679 2.998516 6 6 0 -1.629082 -0.342250 -0.175723 7 1 0 -2.171018 -1.280211 -0.307855 8 1 0 -2.298442 0.356614 0.333743 9 1 0 -1.409058 0.076022 -1.173093 10 1 0 0.106684 -1.329275 0.269970 11 1 0 2.378241 -0.126863 0.722073 12 1 0 2.163697 1.284604 1.772802 13 1 0 -0.200517 1.311266 1.464008 14 1 0 0.564014 1.157101 -0.119504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453323 0.000000 3 C 2.484231 1.522058 0.000000 4 O 2.784077 2.419203 1.424351 0.000000 5 H 3.707694 3.250878 1.955107 0.962572 0.000000 6 C 1.454737 2.428746 3.784876 4.214316 5.150087 7 H 2.091346 3.364420 4.564926 4.768924 5.686475 8 H 2.090527 2.719408 4.168596 4.550541 5.508535 9 H 2.155688 2.726525 4.097208 4.820581 5.706261 10 H 1.014335 2.043541 2.603150 2.832979 3.635081 11 H 2.864696 2.151865 1.100096 2.070958 2.338695 12 H 3.397811 2.140046 1.096678 2.092022 2.313652 13 H 2.066645 1.096157 2.149136 2.790141 3.616949 14 H 2.144950 1.105973 2.125982 3.340715 4.056110 6 7 8 9 10 6 C 0.000000 7 H 1.091295 0.000000 8 H 1.093623 1.762692 0.000000 9 H 1.103680 1.780052 1.772086 0.000000 10 H 2.045909 2.350365 2.937843 2.520866 0.000000 11 H 4.112306 4.804864 4.717617 4.239865 2.609629 12 H 4.563833 5.449510 4.779407 4.785765 3.649954 13 H 2.731965 3.706498 2.567129 3.152888 2.914200 14 H 2.657232 3.668291 3.006637 2.484310 2.557911 11 12 13 14 11 H 0.000000 12 H 1.772653 0.000000 13 H 3.044450 2.384443 0.000000 14 H 2.376601 2.481142 1.765159 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.2539317 2.5438667 2.2864981 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.7660730841 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.86D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000122 0.000182 0.000056 Rot= 1.000000 -0.000031 -0.000019 -0.000011 Ang= -0.00 deg. 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) = -249.774454366 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001375507 -0.000474386 -0.003112055 2 6 -0.002025392 0.001528660 0.004958547 3 6 0.001069691 -0.003751699 -0.003935260 4 8 -0.000417264 0.002697862 0.002086770 5 1 0.000000542 0.000000329 -0.000000366 6 6 -0.000000596 0.000000039 0.000001439 7 1 0.000000340 -0.000000512 -0.000000310 8 1 0.000000045 -0.000000597 0.000000441 9 1 -0.000000534 -0.000000705 -0.000000232 10 1 -0.000000009 0.000000172 0.000000699 11 1 0.000002030 -0.000000200 -0.000000293 12 1 -0.000003103 0.000001720 -0.000001903 13 1 0.000000408 -0.000000768 0.000002428 14 1 -0.000001664 0.000000083 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.004958547 RMS 0.001425458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003149757 RMS 0.000680375 Search for a local minimum. Step number 5 out of a maximum of 69 on scan point 36 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.56D-08 DEPred=-2.41D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.36D-03 DXMaxT set to 1.14D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00180 0.00219 0.00351 0.01842 0.02163 Eigenvalues --- 0.04787 0.05136 0.05406 0.07067 0.07660 Eigenvalues --- 0.08780 0.10374 0.11316 0.11974 0.13139 Eigenvalues --- 0.14525 0.16123 0.16700 0.17350 0.22136 Eigenvalues --- 0.23178 0.25220 0.30072 0.31200 0.32562 Eigenvalues --- 0.33300 0.34233 0.34429 0.34769 0.35018 Eigenvalues --- 0.36108 0.37775 0.39243 0.45618 0.54978 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.78644651D-08. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.99932 0.00068 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003244 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74638 0.00000 -0.00000 0.00001 0.00001 2.74639 R2 2.74905 0.00000 0.00000 -0.00000 -0.00000 2.74905 R3 1.91682 -0.00000 0.00000 -0.00000 -0.00000 1.91681 R4 2.87627 -0.00000 -0.00000 -0.00001 -0.00001 2.87626 R5 2.07144 0.00000 -0.00000 0.00000 0.00000 2.07144 R6 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08998 R7 2.69163 -0.00000 -0.00000 -0.00001 -0.00001 2.69163 R8 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 R9 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 R10 1.81900 0.00000 -0.00000 0.00000 0.00000 1.81900 R11 2.06225 -0.00000 -0.00000 -0.00000 -0.00000 2.06225 R12 2.06665 -0.00000 -0.00000 -0.00000 -0.00000 2.06665 R13 2.08565 0.00000 -0.00000 0.00000 0.00000 2.08565 A1 1.97691 -0.00000 -0.00000 -0.00000 -0.00000 1.97691 A2 1.92950 0.00000 -0.00000 0.00000 0.00000 1.92951 A3 1.93115 0.00000 -0.00000 0.00001 0.00001 1.93116 A4 1.97565 0.00006 -0.00000 0.00002 0.00002 1.97568 A5 1.87597 0.00118 -0.00000 -0.00001 -0.00002 1.87596 A6 1.97541 -0.00121 0.00000 -0.00000 0.00000 1.97541 A7 1.90691 0.00009 0.00000 -0.00003 -0.00003 1.90688 A8 1.86615 -0.00009 -0.00000 0.00002 0.00002 1.86616 A9 1.85981 -0.00002 -0.00000 0.00000 0.00000 1.85982 A10 1.92580 0.00001 0.00000 -0.00000 -0.00000 1.92580 A11 1.90664 0.00029 -0.00000 0.00003 0.00003 1.90666 A12 1.89404 -0.00029 0.00000 -0.00004 -0.00004 1.89400 A13 1.91242 0.00122 0.00000 -0.00000 -0.00000 1.91241 A14 1.94607 -0.00122 -0.00000 0.00001 0.00001 1.94608 A15 1.87788 -0.00000 -0.00000 0.00000 0.00000 1.87789 A16 1.89255 0.00000 0.00000 0.00000 0.00000 1.89255 A17 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A18 1.90977 -0.00000 -0.00000 -0.00000 -0.00000 1.90977 A19 1.99191 0.00000 -0.00000 0.00000 0.00000 1.99191 A20 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A21 1.89158 -0.00000 0.00000 -0.00001 -0.00001 1.89158 A22 1.87634 0.00000 0.00000 0.00000 0.00000 1.87634 D1 -2.96048 0.00065 -0.00000 -0.00005 -0.00005 -2.96053 D2 1.21531 -0.00031 -0.00000 -0.00001 -0.00001 1.21530 D3 -0.83344 -0.00035 -0.00000 -0.00000 -0.00001 -0.83344 D4 -0.78179 0.00065 -0.00000 -0.00004 -0.00004 -0.78183 D5 -2.88918 -0.00031 -0.00000 0.00000 -0.00000 -2.88918 D6 1.34525 -0.00035 -0.00000 0.00000 0.00000 1.34526 D7 3.09839 -0.00000 -0.00000 -0.00001 -0.00001 3.09839 D8 -1.12992 0.00000 -0.00000 -0.00000 -0.00000 -1.12993 D9 0.97306 0.00000 -0.00000 -0.00000 -0.00000 0.97306 D10 0.92059 -0.00000 0.00000 -0.00002 -0.00002 0.92058 D11 2.97546 -0.00000 0.00000 -0.00001 -0.00001 2.97545 D12 -1.20474 0.00000 0.00000 -0.00001 -0.00001 -1.20475 D13 -0.78540 -0.00315 -0.00000 0.00000 -0.00000 -0.78540 D14 1.31806 -0.00145 0.00000 0.00001 0.00001 1.31808 D15 -2.92241 -0.00145 -0.00000 0.00001 0.00001 -2.92240 D16 1.30436 -0.00156 0.00000 -0.00003 -0.00003 1.30433 D17 -2.87536 0.00014 0.00000 -0.00001 -0.00001 -2.87538 D18 -0.83265 0.00014 0.00000 -0.00002 -0.00002 -0.83267 D19 -2.97253 -0.00158 0.00000 -0.00003 -0.00003 -2.97256 D20 -0.86907 0.00012 0.00000 -0.00002 -0.00002 -0.86908 D21 1.17365 0.00012 0.00000 -0.00002 -0.00002 1.17363 D22 -3.07061 0.00077 0.00000 -0.00005 -0.00005 -3.07066 D23 1.11257 -0.00037 0.00000 -0.00008 -0.00008 1.11249 D24 -0.96446 -0.00040 0.00000 -0.00009 -0.00009 -0.96455 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000091 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-7.011331D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4533 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4547 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0143 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5221 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0962 -DE/DX = 0.0 ! ! R6 R(2,14) 1.106 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4244 -DE/DX = 0.0 ! ! R8 R(3,11) 1.1001 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0967 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9626 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0936 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1037 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.2686 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.5523 -DE/DX = 0.0 ! ! A3 A(6,1,10) 110.6469 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.1967 -DE/DX = 0.0001 ! ! A5 A(1,2,13) 107.4853 -DE/DX = 0.0012 ! ! A6 A(1,2,14) 113.1824 -DE/DX = -0.0012 ! ! A7 A(3,2,13) 109.2581 -DE/DX = 0.0001 ! ! A8 A(3,2,14) 106.9223 -DE/DX = -0.0001 ! ! A9 A(13,2,14) 106.5594 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.34 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.2424 -DE/DX = 0.0003 ! ! A12 A(2,3,12) 108.5206 -DE/DX = -0.0003 ! ! A13 A(4,3,11) 109.5733 -DE/DX = 0.0012 ! ! A14 A(4,3,12) 111.5017 -DE/DX = -0.0012 ! ! A15 A(11,3,12) 107.5949 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.435 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.6279 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.4218 -DE/DX = 0.0 ! ! A19 A(1,6,9) 114.1278 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.56 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3798 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.5065 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -169.6232 -DE/DX = 0.0007 ! ! D2 D(6,1,2,13) 69.6324 -DE/DX = -0.0003 ! ! D3 D(6,1,2,14) -47.7525 -DE/DX = -0.0003 ! ! D4 D(10,1,2,3) -44.7932 -DE/DX = 0.0007 ! ! D5 D(10,1,2,13) -165.5377 -DE/DX = -0.0003 ! ! D6 D(10,1,2,14) 77.0774 -DE/DX = -0.0003 ! ! D7 D(2,1,6,7) 177.5249 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -64.7399 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 55.7523 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 52.7462 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 170.4814 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -69.0264 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -45.0002 -DE/DX = -0.0031 ! ! D14 D(1,2,3,11) 75.5194 -DE/DX = -0.0014 ! ! D15 D(1,2,3,12) -167.4417 -DE/DX = -0.0015 ! ! D16 D(13,2,3,4) 74.7343 -DE/DX = -0.0016 ! ! D17 D(13,2,3,11) -164.7461 -DE/DX = 0.0001 ! ! D18 D(13,2,3,12) -47.7072 -DE/DX = 0.0001 ! ! D19 D(14,2,3,4) -170.3134 -DE/DX = -0.0016 ! ! D20 D(14,2,3,11) -49.7938 -DE/DX = 0.0001 ! ! D21 D(14,2,3,12) 67.2451 -DE/DX = 0.0001 ! ! D22 D(2,3,4,5) -175.9333 -DE/DX = 0.0008 ! ! D23 D(11,3,4,5) 63.7457 -DE/DX = -0.0004 ! ! D24 D(12,3,4,5) -55.2597 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01841912 RMS(Int)= 0.01632154 Iteration 2 RMS(Cart)= 0.00043873 RMS(Int)= 0.01631989 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.01631989 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.01631989 Iteration 1 RMS(Cart)= 0.01163776 RMS(Int)= 0.01039582 Iteration 2 RMS(Cart)= 0.00738147 RMS(Int)= 0.01153263 Iteration 3 RMS(Cart)= 0.00468987 RMS(Int)= 0.01322737 Iteration 4 RMS(Cart)= 0.00298326 RMS(Int)= 0.01457064 Iteration 5 RMS(Cart)= 0.00189916 RMS(Int)= 0.01550515 Iteration 6 RMS(Cart)= 0.00120964 RMS(Int)= 0.01612686 Iteration 7 RMS(Cart)= 0.00077071 RMS(Int)= 0.01653248 Iteration 8 RMS(Cart)= 0.00049116 RMS(Int)= 0.01679455 Iteration 9 RMS(Cart)= 0.00031305 RMS(Int)= 0.01696297 Iteration 10 RMS(Cart)= 0.00019954 RMS(Int)= 0.01707087 Iteration 11 RMS(Cart)= 0.00012720 RMS(Int)= 0.01713987 Iteration 12 RMS(Cart)= 0.00008109 RMS(Int)= 0.01718394 Iteration 13 RMS(Cart)= 0.00005169 RMS(Int)= 0.01721207 Iteration 14 RMS(Cart)= 0.00003295 RMS(Int)= 0.01723002 Iteration 15 RMS(Cart)= 0.00002101 RMS(Int)= 0.01724146 Iteration 16 RMS(Cart)= 0.00001339 RMS(Int)= 0.01724876 Iteration 17 RMS(Cart)= 0.00000854 RMS(Int)= 0.01725342 Iteration 18 RMS(Cart)= 0.00000544 RMS(Int)= 0.01725639 Iteration 19 RMS(Cart)= 0.00000347 RMS(Int)= 0.01725828 Iteration 20 RMS(Cart)= 0.00000221 RMS(Int)= 0.01725949 Iteration 21 RMS(Cart)= 0.00000141 RMS(Int)= 0.01726026 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.01726075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.447445 -0.552759 0.666847 2 6 0 0.378237 0.636625 0.793508 3 6 0 1.707355 0.367051 1.484673 4 8 0 1.542012 -0.607690 2.510678 5 1 0 2.389804 -0.735791 2.948208 6 6 0 -1.625868 -0.348668 -0.161390 7 1 0 -2.177079 -1.286242 -0.251994 8 1 0 -2.287027 0.377721 0.319636 9 1 0 -1.404903 0.024634 -1.176348 10 1 0 0.101797 -1.332515 0.321420 11 1 0 2.396093 -0.077845 0.751185 12 1 0 2.143316 1.317479 1.815443 13 1 0 -0.218309 1.310428 1.419466 14 1 0 0.601816 1.186028 -0.139989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453419 0.000000 3 C 2.481542 1.522148 0.000000 4 O 2.713055 2.418960 1.424832 0.000000 5 H 3.645283 3.251563 1.955488 0.962598 0.000000 6 C 1.454755 2.428800 3.785783 4.152410 5.093632 7 H 2.091387 3.364540 4.564889 4.682353 5.603634 8 H 2.090553 2.719415 4.160831 4.520315 5.479239 9 H 2.155801 2.726619 4.109067 4.762174 5.655971 10 H 1.014400 2.043722 2.611417 2.718905 3.534271 11 H 2.884158 2.141028 1.100135 2.026328 2.293435 12 H 3.395454 2.150214 1.096716 2.133353 2.357929 13 H 2.022475 1.096221 2.145319 2.822880 3.650523 14 H 2.185249 1.106005 2.128959 3.335780 4.053054 6 7 8 9 10 6 C 0.000000 7 H 1.091369 0.000000 8 H 1.093690 1.762845 0.000000 9 H 1.103776 1.780192 1.772225 0.000000 10 H 2.045944 2.350366 2.937923 2.520974 0.000000 11 H 4.133076 4.835338 4.724976 4.263034 2.650036 12 H 4.570631 5.451557 4.769542 4.817896 3.663656 13 H 2.689411 3.656946 2.521739 3.130419 2.879813 14 H 2.705241 3.721145 3.034803 2.539645 2.608827 11 12 13 14 11 H 0.000000 12 H 1.772983 0.000000 13 H 3.034633 2.394602 0.000000 14 H 2.368754 2.493435 1.766346 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9096232 2.6081410 2.3104636 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.2273630069 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 5.96D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.010314 0.020444 -0.010046 Rot= 0.999975 -0.006545 -0.002308 -0.001378 Ang= -0.81 deg. 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) = -249.771494370 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004811382 -0.001890046 -0.009754518 2 6 -0.008117852 0.004879375 0.016463561 3 6 0.004877472 -0.014458974 -0.013831499 4 8 -0.001693194 0.007990702 0.008472053 5 1 0.000118447 0.000178623 -0.000017512 6 6 -0.000017211 0.000290746 -0.000779687 7 1 0.000074656 0.000002955 0.000064674 8 1 -0.000001051 0.000116591 0.000075628 9 1 -0.000324211 -0.000182780 0.000213650 10 1 -0.000339652 -0.000763728 -0.000212283 11 1 0.001416441 0.004755588 -0.002783837 12 1 -0.001249224 -0.001786100 0.004569895 13 1 0.002399583 0.004796777 -0.000699424 14 1 -0.001955587 -0.003929728 -0.001780701 ------------------------------------------------------------------- Cartesian Forces: Max 0.016463561 RMS 0.005247860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010519819 RMS 0.002629709 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 37 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00180 0.00219 0.00351 0.01846 0.02163 Eigenvalues --- 0.04809 0.05029 0.05525 0.07066 0.07661 Eigenvalues --- 0.08757 0.10347 0.11358 0.11967 0.13161 Eigenvalues --- 0.14515 0.16123 0.16695 0.17352 0.22032 Eigenvalues --- 0.23247 0.25171 0.30060 0.31195 0.32563 Eigenvalues --- 0.33294 0.34230 0.34432 0.34769 0.35020 Eigenvalues --- 0.36100 0.37765 0.39285 0.45617 0.54978 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.58841793D-03 EMin= 1.79978314D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04248682 RMS(Int)= 0.00125259 Iteration 2 RMS(Cart)= 0.00154114 RMS(Int)= 0.00030264 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00030263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030263 Iteration 1 RMS(Cart)= 0.00001393 RMS(Int)= 0.00001263 Iteration 2 RMS(Cart)= 0.00000886 RMS(Int)= 0.00001401 Iteration 3 RMS(Cart)= 0.00000564 RMS(Int)= 0.00001607 Iteration 4 RMS(Cart)= 0.00000359 RMS(Int)= 0.00001770 Iteration 5 RMS(Cart)= 0.00000229 RMS(Int)= 0.00001883 Iteration 6 RMS(Cart)= 0.00000145 RMS(Int)= 0.00001958 Iteration 7 RMS(Cart)= 0.00000093 RMS(Int)= 0.00002007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74656 0.00050 0.00000 0.00013 0.00013 2.74669 R2 2.74909 0.00049 0.00000 0.00000 0.00000 2.74909 R3 1.91694 0.00048 0.00000 -0.00063 -0.00063 1.91630 R4 2.87644 0.00199 0.00000 0.00883 0.00883 2.88527 R5 2.07156 0.00124 0.00000 0.00054 0.00054 2.07210 R6 2.09005 -0.00084 0.00000 -0.00109 -0.00109 2.08896 R7 2.69254 0.00068 0.00000 0.00156 0.00156 2.69410 R8 2.07895 0.00082 0.00000 -0.00087 -0.00087 2.07809 R9 2.07249 -0.00067 0.00000 -0.00074 -0.00074 2.07176 R10 1.81905 0.00007 0.00000 -0.00017 -0.00017 1.81887 R11 2.06239 -0.00005 0.00000 -0.00014 -0.00014 2.06225 R12 2.06677 0.00011 0.00000 0.00009 0.00009 2.06687 R13 2.08583 -0.00032 0.00000 -0.00033 -0.00033 2.08551 A1 1.97686 -0.00044 0.00000 -0.00131 -0.00132 1.97554 A2 1.92957 0.00075 0.00000 0.00364 0.00364 1.93321 A3 1.93111 -0.00028 0.00000 0.00305 0.00304 1.93415 A4 1.97218 0.00152 0.00000 0.00503 0.00432 1.97650 A5 1.81688 0.00570 0.00000 0.04915 0.04896 1.86584 A6 2.03509 -0.00663 0.00000 -0.05190 -0.05182 1.98327 A7 1.90154 -0.00165 0.00000 0.00919 0.00844 1.90998 A8 1.86995 0.00155 0.00000 -0.00191 -0.00251 1.86743 A9 1.86150 -0.00040 0.00000 -0.00548 -0.00485 1.85665 A10 1.92495 0.00166 0.00000 0.00500 0.00434 1.92930 A11 1.89182 -0.00070 0.00000 0.01024 0.00963 1.90145 A12 1.90771 0.00033 0.00000 -0.00601 -0.00650 1.90121 A13 1.85053 0.00609 0.00000 0.05037 0.05007 1.90059 A14 2.00623 -0.00679 0.00000 -0.05290 -0.05298 1.95326 A15 1.87830 -0.00023 0.00000 -0.00206 -0.00160 1.87670 A16 1.89245 -0.00033 0.00000 -0.00250 -0.00250 1.88995 A17 1.91332 -0.00020 0.00000 -0.00085 -0.00085 1.91248 A18 1.90971 -0.00015 0.00000 -0.00013 -0.00013 1.90959 A19 1.99194 0.00046 0.00000 0.00126 0.00126 1.99320 A20 1.87734 0.00008 0.00000 -0.00014 -0.00014 1.87720 A21 1.89159 -0.00011 0.00000 0.00010 0.00010 1.89169 A22 1.87635 -0.00009 0.00000 -0.00030 -0.00030 1.87605 D1 -2.99314 0.00151 0.00000 0.05513 0.05513 -2.93801 D2 1.22956 -0.00078 0.00000 0.01131 0.01079 1.24035 D3 -0.81508 -0.00066 0.00000 0.01210 0.01263 -0.80246 D4 -0.81448 0.00141 0.00000 0.06104 0.06103 -0.75345 D5 -2.87497 -0.00089 0.00000 0.01722 0.01670 -2.85828 D6 1.36357 -0.00076 0.00000 0.01801 0.01853 1.38210 D7 3.09839 0.00031 0.00000 0.00536 0.00536 3.10374 D8 -1.12992 0.00020 0.00000 0.00461 0.00461 -1.12530 D9 0.97306 0.00029 0.00000 0.00498 0.00498 0.97804 D10 0.92057 -0.00013 0.00000 -0.00087 -0.00088 0.91969 D11 2.97545 -0.00024 0.00000 -0.00162 -0.00162 2.97383 D12 -1.20476 -0.00016 0.00000 -0.00125 -0.00125 -1.20601 D13 -0.62832 -0.01052 0.00000 0.00000 -0.00000 -0.62832 D14 1.39047 -0.00272 0.00000 0.06892 0.06898 1.45945 D15 -2.85016 -0.00321 0.00000 0.06890 0.06886 -2.78130 D16 1.38203 -0.00366 0.00000 0.06921 0.06925 1.45128 D17 -2.88236 0.00414 0.00000 0.13814 0.13823 -2.74413 D18 -0.83981 0.00365 0.00000 0.13812 0.13811 -0.70170 D19 -2.89357 -0.00415 0.00000 0.06641 0.06646 -2.82710 D20 -0.87477 0.00365 0.00000 0.13533 0.13545 -0.73933 D21 1.16778 0.00316 0.00000 0.13531 0.13533 1.30310 D22 -3.10911 0.00233 0.00000 0.01678 0.01677 -3.09234 D23 1.12952 -0.00111 0.00000 -0.02624 -0.02697 1.10255 D24 -0.94304 -0.00106 0.00000 -0.02750 -0.02677 -0.96980 Item Value Threshold Converged? Maximum Force 0.003681 0.000450 NO RMS Force 0.001331 0.000300 NO Maximum Displacement 0.122522 0.001800 NO RMS Displacement 0.042299 0.001200 NO Predicted change in Energy=-1.440141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.470762 -0.547913 0.689141 2 6 0 0.362479 0.636269 0.815824 3 6 0 1.709266 0.357310 1.478789 4 8 0 1.570132 -0.629589 2.498184 5 1 0 2.425697 -0.747644 2.923024 6 6 0 -1.625154 -0.346552 -0.172922 7 1 0 -2.185879 -1.279000 -0.256918 8 1 0 -2.288629 0.398086 0.276057 9 1 0 -1.375164 0.002104 -1.189723 10 1 0 0.077757 -1.341804 0.377388 11 1 0 2.411763 -0.013009 0.718100 12 1 0 2.113705 1.297422 1.871915 13 1 0 -0.199242 1.358188 1.420498 14 1 0 0.573832 1.134588 -0.148013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453488 0.000000 3 C 2.489075 1.526819 0.000000 4 O 2.728471 2.427170 1.425655 0.000000 5 H 3.663278 3.257664 1.954485 0.962506 0.000000 6 C 1.454757 2.427805 3.787073 4.174298 5.114210 7 H 2.090727 3.363504 4.567531 4.703184 5.626811 8 H 2.090500 2.715962 4.175091 4.569901 5.526663 9 H 2.156523 2.728331 4.094000 4.761771 5.650076 10 H 1.014064 2.045988 2.600364 2.689277 3.513704 11 H 2.931879 2.151901 1.099675 2.063301 2.324128 12 H 3.388760 2.149243 1.096326 2.097869 2.320445 13 H 2.059570 1.096507 2.155819 2.871123 3.685433 14 H 2.150073 1.105429 2.130694 3.332760 4.050119 6 7 8 9 10 6 C 0.000000 7 H 1.091297 0.000000 8 H 1.093740 1.762736 0.000000 9 H 1.103604 1.780060 1.771928 0.000000 10 H 2.047748 2.351667 2.938923 2.524461 0.000000 11 H 4.147513 4.867413 4.738996 4.240381 2.707280 12 H 4.567611 5.445761 4.768240 4.819096 3.652973 13 H 2.734657 3.703406 2.568478 3.167808 2.907708 14 H 2.651402 3.667870 2.985959 2.483196 2.579662 11 12 13 14 11 H 0.000000 12 H 1.771259 0.000000 13 H 3.031648 2.357370 0.000000 14 H 2.333478 2.545159 1.762914 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9905513 2.5895858 2.2964304 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9614377283 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.02D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.009363 0.005957 0.007277 Rot= 0.999991 -0.003622 -0.002233 -0.000660 Ang= -0.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.772933927 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001880216 -0.000658359 -0.004650320 2 6 -0.003250515 0.002459000 0.007526543 3 6 0.002372027 -0.005537870 -0.006237158 4 8 -0.001052350 0.003821330 0.002995010 5 1 0.000089658 -0.000025497 0.000006669 6 6 0.000018127 -0.000104495 0.000089806 7 1 -0.000031595 -0.000005656 -0.000035241 8 1 -0.000013937 0.000030037 -0.000007082 9 1 0.000044694 -0.000000366 0.000026770 10 1 0.000030375 -0.000047770 0.000153654 11 1 0.000180423 0.000446284 -0.000092344 12 1 -0.000322997 -0.000204966 0.000545093 13 1 0.000300359 0.000349197 -0.000098271 14 1 -0.000244485 -0.000520869 -0.000223128 ------------------------------------------------------------------- Cartesian Forces: Max 0.007526543 RMS 0.002182613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004504899 RMS 0.000984150 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 37 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.44D-03 DEPred=-1.44D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 1.9224D+00 1.0121D+00 Trust test= 1.00D+00 RLast= 3.37D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00181 0.00219 0.00351 0.01856 0.02153 Eigenvalues --- 0.04790 0.05089 0.05405 0.07061 0.07663 Eigenvalues --- 0.08785 0.10380 0.11212 0.11972 0.13164 Eigenvalues --- 0.14522 0.16128 0.16702 0.17360 0.22124 Eigenvalues --- 0.23214 0.25220 0.30054 0.31200 0.32556 Eigenvalues --- 0.33298 0.34233 0.34427 0.34768 0.35012 Eigenvalues --- 0.36102 0.37804 0.39272 0.45618 0.54977 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.44192630D-05 EMin= 1.80748459D-03 Quartic linear search produced a step of 0.13586. Iteration 1 RMS(Cart)= 0.02541252 RMS(Int)= 0.00029838 Iteration 2 RMS(Cart)= 0.00042821 RMS(Int)= 0.00004905 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004905 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74669 -0.00008 0.00002 0.00014 0.00016 2.74685 R2 2.74909 -0.00007 0.00000 -0.00114 -0.00114 2.74796 R3 1.91630 0.00001 -0.00009 -0.00049 -0.00058 1.91573 R4 2.88527 0.00018 0.00120 -0.00016 0.00104 2.88631 R5 2.07210 0.00002 0.00007 -0.00027 -0.00020 2.07190 R6 2.08896 -0.00009 -0.00015 -0.00016 -0.00031 2.08865 R7 2.69410 -0.00039 0.00021 -0.00081 -0.00060 2.69350 R8 2.07809 0.00003 -0.00012 -0.00044 -0.00056 2.07753 R9 2.07176 -0.00010 -0.00010 -0.00001 -0.00011 2.07164 R10 1.81887 0.00009 -0.00002 0.00021 0.00019 1.81906 R11 2.06225 0.00002 -0.00002 0.00007 0.00005 2.06231 R12 2.06687 0.00003 0.00001 0.00018 0.00019 2.06706 R13 2.08551 -0.00001 -0.00004 0.00019 0.00015 2.08566 A1 1.97554 0.00006 -0.00018 0.00193 0.00175 1.97729 A2 1.93321 -0.00002 0.00049 0.00043 0.00091 1.93412 A3 1.93415 0.00002 0.00041 0.00325 0.00366 1.93781 A4 1.97650 0.00016 0.00059 -0.00057 -0.00010 1.97640 A5 1.86584 0.00183 0.00665 0.00146 0.00809 1.87393 A6 1.98327 -0.00201 -0.00704 -0.00197 -0.00901 1.97427 A7 1.90998 -0.00002 0.00115 0.00019 0.00122 1.91120 A8 1.86743 0.00007 -0.00034 -0.00030 -0.00074 1.86669 A9 1.85665 -0.00001 -0.00066 0.00137 0.00081 1.85746 A10 1.92930 -0.00022 0.00059 -0.00288 -0.00240 1.92689 A11 1.90145 0.00054 0.00131 0.00276 0.00398 1.90543 A12 1.90121 -0.00033 -0.00088 -0.00129 -0.00226 1.89895 A13 1.90059 0.00194 0.00680 -0.00057 0.00620 1.90679 A14 1.95326 -0.00186 -0.00720 0.00020 -0.00703 1.94623 A15 1.87670 -0.00000 -0.00022 0.00202 0.00188 1.87857 A16 1.88995 -0.00002 -0.00034 0.00081 0.00047 1.89043 A17 1.91248 0.00008 -0.00012 0.00103 0.00091 1.91339 A18 1.90959 0.00002 -0.00002 0.00062 0.00061 1.91019 A19 1.99320 -0.00010 0.00017 -0.00126 -0.00109 1.99211 A20 1.87720 -0.00001 -0.00002 -0.00012 -0.00014 1.87706 A21 1.89169 0.00000 0.00001 0.00016 0.00018 1.89187 A22 1.87605 0.00001 -0.00004 -0.00042 -0.00046 1.87559 D1 -2.93801 0.00092 0.00749 0.03604 0.04352 -2.89449 D2 1.24035 -0.00040 0.00147 0.03515 0.03653 1.27687 D3 -0.80246 -0.00044 0.00172 0.03364 0.03544 -0.76702 D4 -0.75345 0.00097 0.00829 0.04219 0.05048 -0.70297 D5 -2.85828 -0.00034 0.00227 0.04130 0.04348 -2.81480 D6 1.38210 -0.00038 0.00252 0.03979 0.04239 1.42450 D7 3.10374 -0.00000 0.00073 -0.00085 -0.00012 3.10362 D8 -1.12530 0.00004 0.00063 -0.00003 0.00060 -1.12470 D9 0.97804 0.00001 0.00068 -0.00096 -0.00028 0.97776 D10 0.91969 -0.00003 -0.00012 -0.00549 -0.00561 0.91408 D11 2.97383 0.00001 -0.00022 -0.00466 -0.00488 2.96895 D12 -1.20601 -0.00003 -0.00017 -0.00559 -0.00577 -1.21178 D13 -0.62832 -0.00450 -0.00000 0.00000 0.00000 -0.62832 D14 1.45945 -0.00191 0.00937 -0.00072 0.00866 1.46811 D15 -2.78130 -0.00180 0.00936 0.00252 0.01186 -2.76944 D16 1.45128 -0.00210 0.00941 0.00162 0.01103 1.46232 D17 -2.74413 0.00049 0.01878 0.00089 0.01969 -2.72444 D18 -0.70170 0.00061 0.01876 0.00414 0.02289 -0.67880 D19 -2.82710 -0.00208 0.00903 0.00316 0.01220 -2.81490 D20 -0.73933 0.00051 0.01840 0.00244 0.02085 -0.71847 D21 1.30310 0.00063 0.01839 0.00568 0.02406 1.32716 D22 -3.09234 0.00118 0.00228 -0.01873 -0.01646 -3.10880 D23 1.10255 -0.00056 -0.00366 -0.02001 -0.02379 1.07877 D24 -0.96980 -0.00068 -0.00364 -0.02227 -0.02579 -0.99559 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.099490 0.001800 NO RMS Displacement 0.025443 0.001200 NO Predicted change in Energy=-3.210698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.484714 -0.537615 0.708195 2 6 0 0.352682 0.644179 0.830671 3 6 0 1.708209 0.358277 1.473838 4 8 0 1.577426 -0.634492 2.488180 5 1 0 2.440586 -0.769529 2.892326 6 6 0 -1.619098 -0.348761 -0.181792 7 1 0 -2.182797 -1.279961 -0.259903 8 1 0 -2.288681 0.407923 0.237229 9 1 0 -1.344772 -0.021265 -1.199440 10 1 0 0.065904 -1.342073 0.430036 11 1 0 2.405068 -0.000690 0.703015 12 1 0 2.112389 1.294143 1.877067 13 1 0 -0.195566 1.372025 1.440396 14 1 0 0.553165 1.136295 -0.138475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453571 0.000000 3 C 2.489527 1.527369 0.000000 4 O 2.725831 2.425352 1.425337 0.000000 5 H 3.658086 3.257044 1.954593 0.962607 0.000000 6 C 1.454155 2.428771 3.783118 4.174705 5.109626 7 H 2.090879 3.364568 4.563947 4.701901 5.618964 8 H 2.090489 2.717497 4.184112 4.593495 5.549946 9 H 2.155316 2.728647 4.075679 4.744874 5.624178 10 H 1.013758 2.046447 2.584159 2.649779 3.468400 11 H 2.939244 2.155096 1.099381 2.067247 2.320659 12 H 3.386229 2.148015 1.096266 2.092672 2.323189 13 H 2.065539 1.096403 2.157119 2.875320 3.693731 14 H 2.143832 1.105268 2.130491 3.329281 4.047256 6 7 8 9 10 6 C 0.000000 7 H 1.091326 0.000000 8 H 1.093842 1.762754 0.000000 9 H 1.103683 1.780262 1.771773 0.000000 10 H 2.049446 2.352983 2.940021 2.527791 0.000000 11 H 4.134966 4.859244 4.734469 4.204885 2.710261 12 H 4.567497 5.444380 4.779526 4.811149 3.637531 13 H 2.760262 3.724666 2.599661 3.198541 2.907838 14 H 2.631728 3.652195 2.957662 2.463282 2.589003 11 12 13 14 11 H 0.000000 12 H 1.772189 0.000000 13 H 3.031728 2.350192 0.000000 14 H 2.330319 2.553136 1.763236 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9968087 2.5924469 2.2980864 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.0166099909 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.07D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.006226 0.007624 0.003844 Rot= 0.999998 -0.001415 -0.000887 -0.000536 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.772967018 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001540162 -0.000770115 -0.003686824 2 6 -0.002362857 0.001950315 0.005821880 3 6 0.001509915 -0.003969404 -0.004971936 4 8 -0.000646407 0.002780293 0.002725357 5 1 -0.000037324 0.000000265 0.000003702 6 6 -0.000006234 -0.000010996 0.000044110 7 1 -0.000000277 -0.000000562 -0.000000158 8 1 -0.000012937 -0.000007160 -0.000013440 9 1 -0.000004402 0.000000599 -0.000005701 10 1 0.000008412 0.000017614 0.000045928 11 1 -0.000029279 0.000004672 0.000025501 12 1 0.000042174 -0.000011183 -0.000000005 13 1 0.000013390 0.000015827 -0.000017128 14 1 -0.000014335 -0.000000165 0.000028713 ------------------------------------------------------------------- Cartesian Forces: Max 0.005821880 RMS 0.001677457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003642080 RMS 0.000786890 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 37 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.31D-05 DEPred=-3.21D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.9224D+00 3.6759D-01 Trust test= 1.03D+00 RLast= 1.23D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00176 0.00215 0.00351 0.01859 0.02139 Eigenvalues --- 0.04786 0.05117 0.05418 0.07067 0.07659 Eigenvalues --- 0.08789 0.10393 0.11175 0.12000 0.13156 Eigenvalues --- 0.14523 0.16125 0.16711 0.17354 0.22160 Eigenvalues --- 0.23201 0.25232 0.30081 0.31204 0.32551 Eigenvalues --- 0.33299 0.34233 0.34426 0.34770 0.35022 Eigenvalues --- 0.36109 0.37831 0.39303 0.45619 0.54986 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.29833199D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06060 -0.06060 Iteration 1 RMS(Cart)= 0.00204120 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74685 0.00005 0.00001 0.00007 0.00008 2.74693 R2 2.74796 0.00000 -0.00007 -0.00010 -0.00016 2.74779 R3 1.91573 -0.00002 -0.00004 -0.00008 -0.00012 1.91561 R4 2.88631 0.00004 0.00006 0.00004 0.00010 2.88641 R5 2.07190 -0.00001 -0.00001 0.00001 0.00000 2.07191 R6 2.08865 -0.00003 -0.00002 -0.00009 -0.00011 2.08854 R7 2.69350 0.00007 -0.00004 0.00036 0.00033 2.69382 R8 2.07753 -0.00004 -0.00003 -0.00009 -0.00012 2.07741 R9 2.07164 0.00001 -0.00001 -0.00004 -0.00005 2.07159 R10 1.81906 -0.00003 0.00001 -0.00007 -0.00006 1.81901 R11 2.06231 0.00000 0.00000 0.00000 0.00001 2.06231 R12 2.06706 -0.00000 0.00001 -0.00001 0.00000 2.06707 R13 2.08566 0.00001 0.00001 0.00002 0.00003 2.08569 A1 1.97729 0.00009 0.00011 0.00054 0.00064 1.97793 A2 1.93412 -0.00004 0.00006 0.00001 0.00006 1.93418 A3 1.93781 0.00000 0.00022 0.00038 0.00060 1.93841 A4 1.97640 -0.00001 -0.00001 -0.00039 -0.00040 1.97600 A5 1.87393 0.00139 0.00049 0.00006 0.00055 1.87448 A6 1.97427 -0.00137 -0.00055 0.00039 -0.00016 1.97411 A7 1.91120 0.00013 0.00007 0.00004 0.00011 1.91131 A8 1.86669 -0.00008 -0.00005 0.00004 -0.00000 1.86669 A9 1.85746 -0.00004 0.00005 -0.00013 -0.00008 1.85738 A10 1.92689 -0.00003 -0.00015 -0.00017 -0.00032 1.92657 A11 1.90543 0.00033 0.00024 -0.00025 -0.00001 1.90542 A12 1.89895 -0.00027 -0.00014 0.00063 0.00050 1.89945 A13 1.90679 0.00142 0.00038 -0.00051 -0.00013 1.90665 A14 1.94623 -0.00141 -0.00043 0.00036 -0.00007 1.94616 A15 1.87857 -0.00002 0.00011 -0.00007 0.00004 1.87862 A16 1.89043 0.00003 0.00003 0.00011 0.00014 1.89056 A17 1.91339 -0.00001 0.00006 -0.00011 -0.00005 1.91334 A18 1.91019 0.00003 0.00004 0.00020 0.00024 1.91043 A19 1.99211 0.00000 -0.00007 0.00008 0.00001 1.99213 A20 1.87706 -0.00001 -0.00001 -0.00008 -0.00008 1.87698 A21 1.89187 -0.00000 0.00001 -0.00009 -0.00008 1.89179 A22 1.87559 -0.00001 -0.00003 -0.00002 -0.00005 1.87554 D1 -2.89449 0.00075 0.00264 0.00089 0.00353 -2.89095 D2 1.27687 -0.00037 0.00221 0.00105 0.00327 1.28014 D3 -0.76702 -0.00042 0.00215 0.00095 0.00310 -0.76392 D4 -0.70297 0.00079 0.00306 0.00182 0.00488 -0.69809 D5 -2.81480 -0.00033 0.00264 0.00198 0.00461 -2.81019 D6 1.42450 -0.00039 0.00257 0.00188 0.00445 1.42894 D7 3.10362 0.00000 -0.00001 -0.00016 -0.00017 3.10345 D8 -1.12470 0.00000 0.00004 -0.00019 -0.00016 -1.12486 D9 0.97776 0.00001 -0.00002 -0.00002 -0.00004 0.97772 D10 0.91408 -0.00001 -0.00034 -0.00089 -0.00123 0.91286 D11 2.96895 -0.00001 -0.00030 -0.00092 -0.00122 2.96773 D12 -1.21178 -0.00000 -0.00035 -0.00075 -0.00110 -1.21287 D13 -0.62832 -0.00364 0.00000 0.00000 0.00000 -0.62832 D14 1.46811 -0.00170 0.00052 -0.00089 -0.00037 1.46774 D15 -2.76944 -0.00169 0.00072 -0.00076 -0.00004 -2.76948 D16 1.46232 -0.00179 0.00067 -0.00016 0.00051 1.46283 D17 -2.72444 0.00016 0.00119 -0.00105 0.00014 -2.72429 D18 -0.67880 0.00017 0.00139 -0.00092 0.00047 -0.67833 D19 -2.81490 -0.00182 0.00074 -0.00027 0.00047 -2.81443 D20 -0.71847 0.00013 0.00126 -0.00116 0.00011 -0.71836 D21 1.32716 0.00014 0.00146 -0.00102 0.00043 1.32760 D22 -3.10880 0.00087 -0.00100 0.00334 0.00234 -3.10647 D23 1.07877 -0.00042 -0.00144 0.00407 0.00263 1.08140 D24 -0.99559 -0.00044 -0.00156 0.00426 0.00270 -0.99289 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008034 0.001800 NO RMS Displacement 0.002042 0.001200 NO Predicted change in Energy=-2.450300D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.485589 -0.536388 0.709336 2 6 0 0.352024 0.645307 0.831788 3 6 0 1.708225 0.358221 1.473128 4 8 0 1.577758 -0.635658 2.486668 5 1 0 2.440696 -0.770210 2.891376 6 6 0 -1.618649 -0.349110 -0.182526 7 1 0 -2.181954 -1.280597 -0.260107 8 1 0 -2.289200 0.407969 0.234232 9 1 0 -1.342920 -0.023104 -1.200291 10 1 0 0.065344 -1.341621 0.434287 11 1 0 2.403898 -0.000588 0.701251 12 1 0 2.113688 1.293244 1.876953 13 1 0 -0.195110 1.373151 1.442519 14 1 0 0.551588 1.137839 -0.137270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453614 0.000000 3 C 2.489281 1.527421 0.000000 4 O 2.725099 2.425267 1.425510 0.000000 5 H 3.657747 3.257014 1.954814 0.962577 0.000000 6 C 1.454068 2.429249 3.782802 4.174173 5.109254 7 H 2.090771 3.364876 4.563258 4.700655 5.617939 8 H 2.090585 2.718357 4.185300 4.595213 5.551615 9 H 2.155262 2.729278 4.074563 4.743338 5.622780 10 H 1.013696 2.046478 2.582190 2.645382 3.464981 11 H 2.938755 2.155088 1.099317 2.067253 2.321706 12 H 3.386314 2.148406 1.096240 2.092757 2.322462 13 H 2.065980 1.096405 2.157245 2.875521 3.693326 14 H 2.143715 1.105209 2.130492 3.329169 4.047478 6 7 8 9 10 6 C 0.000000 7 H 1.091329 0.000000 8 H 1.093844 1.762705 0.000000 9 H 1.103699 1.780228 1.771758 0.000000 10 H 2.049724 2.352925 2.940232 2.528545 0.000000 11 H 4.133208 4.857229 4.733940 4.201787 2.708961 12 H 4.568273 5.444651 4.782014 4.811480 3.635864 13 H 2.762863 3.726776 2.603218 3.201787 2.907637 14 H 2.631158 3.651872 2.956484 2.463121 2.590527 11 12 13 14 11 H 0.000000 12 H 1.772145 0.000000 13 H 3.031745 2.350674 0.000000 14 H 2.330276 2.553703 1.763139 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9916547 2.5931359 2.2984194 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.0204409123 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.08D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000549 0.000897 -0.000053 Rot= 1.000000 -0.000210 -0.000091 -0.000044 Ang= -0.03 deg. 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) = -249.772967303 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001536992 -0.000729588 -0.003604894 2 6 -0.002323979 0.001923404 0.005802968 3 6 0.001454439 -0.004017189 -0.004903315 4 8 -0.000660922 0.002831682 0.002689306 5 1 -0.000003295 -0.000004382 -0.000001184 6 6 0.000006137 -0.000008949 0.000009682 7 1 -0.000000991 0.000000101 0.000001781 8 1 -0.000003528 -0.000001533 -0.000001293 9 1 -0.000003879 0.000002238 -0.000001383 10 1 0.000000387 0.000001541 0.000011417 11 1 -0.000007748 -0.000001781 0.000001680 12 1 0.000012852 0.000000891 -0.000002246 13 1 -0.000003596 0.000001015 -0.000006088 14 1 -0.000002869 0.000002550 0.000003569 ------------------------------------------------------------------- Cartesian Forces: Max 0.005802968 RMS 0.001666539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003634797 RMS 0.000784896 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 37 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.85D-07 DEPred=-2.45D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.12D-02 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00154 0.00236 0.00349 0.01866 0.02070 Eigenvalues --- 0.04793 0.05078 0.05317 0.07077 0.07651 Eigenvalues --- 0.08829 0.10333 0.11148 0.11980 0.12966 Eigenvalues --- 0.14510 0.16057 0.16562 0.17320 0.21256 Eigenvalues --- 0.23455 0.25205 0.30017 0.31108 0.32599 Eigenvalues --- 0.33301 0.34236 0.34425 0.34760 0.35004 Eigenvalues --- 0.36090 0.37878 0.39182 0.45607 0.54985 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.00517857D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02732 -0.00355 -0.02377 Iteration 1 RMS(Cart)= 0.00073264 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74693 0.00001 0.00001 0.00003 0.00003 2.74697 R2 2.74779 -0.00000 -0.00003 -0.00003 -0.00006 2.74773 R3 1.91561 -0.00000 -0.00002 -0.00002 -0.00003 1.91557 R4 2.88641 -0.00000 0.00003 -0.00003 -0.00001 2.88640 R5 2.07191 -0.00000 -0.00000 0.00001 0.00001 2.07191 R6 2.08854 -0.00000 -0.00001 -0.00001 -0.00002 2.08852 R7 2.69382 0.00000 -0.00001 0.00003 0.00002 2.69384 R8 2.07741 -0.00001 -0.00002 -0.00000 -0.00002 2.07739 R9 2.07159 0.00000 -0.00000 0.00001 0.00000 2.07160 R10 1.81901 -0.00000 0.00000 -0.00001 -0.00001 1.81900 R11 2.06231 -0.00000 0.00000 -0.00000 0.00000 2.06231 R12 2.06707 0.00000 0.00000 0.00000 0.00001 2.06707 R13 2.08569 0.00000 0.00000 0.00001 0.00001 2.08570 A1 1.97793 0.00002 0.00006 0.00014 0.00020 1.97814 A2 1.93418 -0.00001 0.00002 0.00003 0.00005 1.93423 A3 1.93841 -0.00000 0.00010 0.00009 0.00019 1.93860 A4 1.97600 0.00004 -0.00001 -0.00011 -0.00012 1.97588 A5 1.87448 0.00136 0.00021 -0.00011 0.00010 1.87458 A6 1.97411 -0.00138 -0.00022 0.00019 -0.00003 1.97408 A7 1.91131 0.00012 0.00003 0.00008 0.00011 1.91142 A8 1.86669 -0.00010 -0.00002 0.00001 -0.00001 1.86668 A9 1.85738 -0.00003 0.00002 -0.00006 -0.00004 1.85734 A10 1.92657 0.00001 -0.00007 0.00005 -0.00001 1.92656 A11 1.90542 0.00033 0.00009 -0.00021 -0.00011 1.90531 A12 1.89945 -0.00031 -0.00004 0.00021 0.00017 1.89962 A13 1.90665 0.00141 0.00014 -0.00020 -0.00006 1.90659 A14 1.94616 -0.00141 -0.00017 0.00019 0.00002 1.94618 A15 1.87862 -0.00001 0.00005 -0.00005 -0.00000 1.87861 A16 1.89056 0.00001 0.00001 0.00004 0.00006 1.89062 A17 1.91334 -0.00000 0.00002 -0.00003 -0.00001 1.91333 A18 1.91043 0.00000 0.00002 0.00003 0.00005 1.91048 A19 1.99213 0.00000 -0.00003 0.00007 0.00004 1.99217 A20 1.87698 -0.00000 -0.00001 -0.00004 -0.00004 1.87694 A21 1.89179 -0.00000 0.00000 -0.00001 -0.00001 1.89178 A22 1.87554 -0.00000 -0.00001 -0.00002 -0.00003 1.87550 D1 -2.89095 0.00076 0.00113 -0.00008 0.00105 -2.88990 D2 1.28014 -0.00036 0.00096 -0.00004 0.00092 1.28106 D3 -0.76392 -0.00041 0.00093 -0.00001 0.00092 -0.76299 D4 -0.69809 0.00076 0.00133 0.00017 0.00150 -0.69659 D5 -2.81019 -0.00035 0.00116 0.00021 0.00137 -2.80882 D6 1.42894 -0.00040 0.00113 0.00024 0.00137 1.43032 D7 3.10345 0.00000 -0.00001 -0.00011 -0.00012 3.10334 D8 -1.12486 0.00000 0.00001 -0.00015 -0.00014 -1.12500 D9 0.97772 0.00000 -0.00001 -0.00012 -0.00013 0.97760 D10 0.91286 -0.00000 -0.00017 -0.00033 -0.00050 0.91236 D11 2.96773 -0.00000 -0.00015 -0.00037 -0.00052 2.96721 D12 -1.21287 -0.00000 -0.00017 -0.00034 -0.00050 -1.21338 D13 -0.62832 -0.00363 0.00000 0.00000 0.00000 -0.62832 D14 1.46774 -0.00168 0.00020 -0.00035 -0.00015 1.46759 D15 -2.76948 -0.00168 0.00028 -0.00041 -0.00013 -2.76961 D16 1.46283 -0.00180 0.00028 -0.00015 0.00013 1.46295 D17 -2.72429 0.00016 0.00047 -0.00050 -0.00003 -2.72432 D18 -0.67833 0.00016 0.00056 -0.00056 -0.00000 -0.67833 D19 -2.81443 -0.00182 0.00030 -0.00018 0.00013 -2.81430 D20 -0.71836 0.00014 0.00050 -0.00052 -0.00003 -0.71839 D21 1.32760 0.00014 0.00058 -0.00058 0.00000 1.32760 D22 -3.10647 0.00088 -0.00033 -0.00070 -0.00103 -3.10749 D23 1.08140 -0.00043 -0.00049 -0.00035 -0.00084 1.08056 D24 -0.99289 -0.00046 -0.00054 -0.00027 -0.00081 -0.99370 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002958 0.001800 NO RMS Displacement 0.000733 0.001200 YES Predicted change in Energy=-2.157185D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.485875 -0.535945 0.709775 2 6 0 0.351815 0.645726 0.832138 3 6 0 1.708135 0.358345 1.473085 4 8 0 1.577766 -0.635693 2.486497 5 1 0 2.440946 -0.771148 2.890374 6 6 0 -1.618457 -0.349249 -0.182761 7 1 0 -2.181611 -1.280843 -0.260163 8 1 0 -2.289362 0.407943 0.233231 9 1 0 -1.342268 -0.023717 -1.200560 10 1 0 0.065141 -1.341482 0.435852 11 1 0 2.403423 -0.000568 0.700922 12 1 0 2.114041 1.293179 1.876908 13 1 0 -0.195106 1.373639 1.442982 14 1 0 0.551211 1.138268 -0.136938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453631 0.000000 3 C 2.489192 1.527418 0.000000 4 O 2.724941 2.425261 1.425521 0.000000 5 H 3.657405 3.257044 1.954858 0.962572 0.000000 6 C 1.454035 2.429397 3.782689 4.174066 5.108905 7 H 2.090735 3.364972 4.563026 4.700348 5.617268 8 H 2.090594 2.718648 4.185652 4.595765 5.552159 9 H 2.155265 2.729457 4.074225 4.742942 5.622019 10 H 1.013679 2.046515 2.581607 2.644110 3.463294 11 H 2.938495 2.154996 1.099308 2.067214 2.321400 12 H 3.386364 2.148530 1.096243 2.092783 2.322806 13 H 2.066071 1.096408 2.157326 2.875659 3.693754 14 H 2.143702 1.105199 2.130476 3.329139 4.047417 6 7 8 9 10 6 C 0.000000 7 H 1.091329 0.000000 8 H 1.093848 1.762681 0.000000 9 H 1.103706 1.780227 1.771744 0.000000 10 H 2.049808 2.352872 2.940277 2.528864 0.000000 11 H 4.132553 4.856472 4.733693 4.200759 2.708482 12 H 4.568518 5.444749 4.782811 4.811559 3.635392 13 H 2.763569 3.727355 2.604223 3.202640 2.907563 14 H 2.631020 3.651793 2.956223 2.463080 2.591044 11 12 13 14 11 H 0.000000 12 H 1.772136 0.000000 13 H 3.031741 2.350941 0.000000 14 H 2.330160 2.553823 1.763105 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9902167 2.5933267 2.2985114 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.0220215033 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.08D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000126 0.000279 0.000097 Rot= 1.000000 -0.000024 -0.000006 -0.000013 Ang= -0.00 deg. 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) = -249.772967324 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001541231 -0.000720804 -0.003583860 2 6 -0.002333869 0.001915080 0.005798503 3 6 0.001461844 -0.004023851 -0.004908607 4 8 -0.000669973 0.002830765 0.002690116 5 1 0.000001342 0.000001380 -0.000000687 6 6 0.000002372 -0.000002447 0.000002470 7 1 -0.000000398 -0.000000568 0.000001236 8 1 -0.000001210 -0.000000074 0.000000783 9 1 -0.000000877 -0.000000194 0.000000730 10 1 -0.000000254 -0.000000210 0.000001424 11 1 -0.000000714 0.000000677 -0.000000687 12 1 0.000001870 0.000001306 -0.000000959 13 1 -0.000001565 -0.000000634 -0.000000364 14 1 0.000000200 -0.000000428 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.005798503 RMS 0.001666174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003637294 RMS 0.000785409 Search for a local minimum. Step number 5 out of a maximum of 69 on scan point 37 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.11D-08 DEPred=-2.16D-08 R= 9.79D-01 Trust test= 9.79D-01 RLast= 3.51D-03 DXMaxT set to 1.14D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00162 0.00238 0.00350 0.01824 0.02026 Eigenvalues --- 0.04795 0.04969 0.05347 0.07079 0.07652 Eigenvalues --- 0.08829 0.10316 0.11175 0.11971 0.12896 Eigenvalues --- 0.14500 0.16172 0.16543 0.17315 0.20959 Eigenvalues --- 0.23528 0.25185 0.29989 0.31118 0.32608 Eigenvalues --- 0.33303 0.34244 0.34425 0.34751 0.35000 Eigenvalues --- 0.36064 0.37901 0.39401 0.45602 0.55001 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.67635744D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00065 0.01896 -0.02106 0.00145 Iteration 1 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74697 -0.00000 0.00000 -0.00000 -0.00000 2.74696 R2 2.74773 -0.00000 -0.00000 -0.00001 -0.00001 2.74772 R3 1.91557 -0.00000 -0.00000 -0.00000 -0.00000 1.91557 R4 2.88640 -0.00000 0.00000 -0.00001 -0.00001 2.88639 R5 2.07191 0.00000 0.00000 -0.00000 0.00000 2.07191 R6 2.08852 -0.00000 -0.00000 0.00000 0.00000 2.08852 R7 2.69384 0.00000 0.00001 -0.00001 0.00000 2.69385 R8 2.07739 -0.00000 -0.00000 0.00000 -0.00000 2.07739 R9 2.07160 0.00000 -0.00000 0.00000 0.00000 2.07160 R10 1.81900 0.00000 -0.00000 0.00000 0.00000 1.81900 R11 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 R12 2.06707 0.00000 -0.00000 0.00000 0.00000 2.06708 R13 2.08570 -0.00000 0.00000 0.00000 0.00000 2.08570 A1 1.97814 0.00000 0.00001 0.00001 0.00002 1.97815 A2 1.93423 -0.00000 -0.00000 0.00001 0.00001 1.93425 A3 1.93860 0.00000 0.00001 0.00001 0.00002 1.93862 A4 1.97588 0.00006 -0.00001 -0.00002 -0.00002 1.97586 A5 1.87458 0.00135 -0.00000 -0.00000 -0.00000 1.87458 A6 1.97408 -0.00139 0.00001 -0.00000 0.00001 1.97409 A7 1.91142 0.00011 0.00000 0.00002 0.00002 1.91145 A8 1.86668 -0.00010 0.00000 -0.00001 -0.00001 1.86668 A9 1.85734 -0.00002 -0.00000 0.00001 0.00001 1.85734 A10 1.92656 0.00001 -0.00000 0.00002 0.00002 1.92658 A11 1.90531 0.00033 -0.00001 -0.00001 -0.00002 1.90529 A12 1.89962 -0.00033 0.00001 0.00000 0.00002 1.89963 A13 1.90659 0.00142 -0.00001 0.00000 -0.00001 1.90658 A14 1.94618 -0.00141 0.00001 -0.00001 0.00000 1.94618 A15 1.87861 -0.00000 -0.00000 -0.00001 -0.00001 1.87860 A16 1.89062 -0.00000 0.00000 -0.00001 -0.00001 1.89061 A17 1.91333 0.00000 -0.00000 0.00001 0.00000 1.91333 A18 1.91048 0.00000 0.00000 -0.00000 0.00000 1.91048 A19 1.99217 0.00000 0.00000 0.00000 0.00000 1.99217 A20 1.87694 -0.00000 -0.00000 -0.00000 -0.00001 1.87693 A21 1.89178 0.00000 -0.00000 0.00000 0.00000 1.89178 A22 1.87550 -0.00000 -0.00000 -0.00001 -0.00001 1.87550 D1 -2.88990 0.00076 0.00001 -0.00001 -0.00000 -2.88991 D2 1.28106 -0.00036 0.00001 -0.00003 -0.00002 1.28104 D3 -0.76299 -0.00040 0.00001 -0.00003 -0.00002 -0.76302 D4 -0.69659 0.00076 0.00002 0.00002 0.00004 -0.69655 D5 -2.80882 -0.00036 0.00003 0.00000 0.00003 -2.80879 D6 1.43032 -0.00040 0.00003 -0.00000 0.00002 1.43034 D7 3.10334 0.00000 -0.00000 0.00002 0.00001 3.10335 D8 -1.12500 0.00000 -0.00000 0.00001 0.00001 -1.12499 D9 0.97760 0.00000 -0.00000 0.00001 0.00001 0.97760 D10 0.91236 -0.00000 -0.00002 -0.00002 -0.00003 0.91233 D11 2.96721 -0.00000 -0.00002 -0.00002 -0.00004 2.96717 D12 -1.21338 -0.00000 -0.00001 -0.00003 -0.00004 -1.21342 D13 -0.62832 -0.00364 0.00000 0.00000 -0.00000 -0.62832 D14 1.46759 -0.00167 -0.00002 0.00001 -0.00001 1.46758 D15 -2.76961 -0.00168 -0.00002 -0.00001 -0.00002 -2.76963 D16 1.46295 -0.00180 -0.00001 0.00000 -0.00000 1.46295 D17 -2.72432 0.00016 -0.00003 0.00001 -0.00002 -2.72434 D18 -0.67833 0.00016 -0.00002 -0.00000 -0.00003 -0.67836 D19 -2.81430 -0.00182 -0.00001 0.00002 0.00001 -2.81429 D20 -0.71839 0.00014 -0.00003 0.00003 -0.00000 -0.71839 D21 1.32760 0.00014 -0.00003 0.00001 -0.00001 1.32758 D22 -3.10749 0.00089 0.00007 -0.00000 0.00007 -3.10743 D23 1.08056 -0.00043 0.00009 -0.00000 0.00008 1.08064 D24 -0.99370 -0.00046 0.00009 0.00001 0.00010 -0.99360 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-9.457200D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.454 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0137 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5274 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1052 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4255 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0993 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9626 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0938 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1037 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3389 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.8234 -DE/DX = 0.0 ! ! A3 A(6,1,10) 111.0736 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.2097 -DE/DX = 0.0001 ! ! A5 A(1,2,13) 107.4054 -DE/DX = 0.0014 ! ! A6 A(1,2,14) 113.1064 -DE/DX = -0.0014 ! ! A7 A(3,2,13) 109.5164 -DE/DX = 0.0001 ! ! A8 A(3,2,14) 106.953 -DE/DX = -0.0001 ! ! A9 A(13,2,14) 106.4175 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.3837 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.1661 -DE/DX = 0.0003 ! ! A12 A(2,3,12) 108.8399 -DE/DX = -0.0003 ! ! A13 A(4,3,11) 109.2398 -DE/DX = 0.0014 ! ! A14 A(4,3,12) 111.508 -DE/DX = -0.0014 ! ! A15 A(11,3,12) 107.6365 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.3245 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.6258 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.4623 -DE/DX = 0.0 ! ! A19 A(1,6,9) 114.1427 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.5405 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.391 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.4584 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -165.5793 -DE/DX = 0.0008 ! ! D2 D(6,1,2,13) 73.3991 -DE/DX = -0.0004 ! ! D3 D(6,1,2,14) -43.7163 -DE/DX = -0.0004 ! ! D4 D(10,1,2,3) -39.9119 -DE/DX = 0.0008 ! ! D5 D(10,1,2,13) -160.9334 -DE/DX = -0.0004 ! ! D6 D(10,1,2,14) 81.9511 -DE/DX = -0.0004 ! ! D7 D(2,1,6,7) 177.8081 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -64.4577 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 56.0121 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 52.2745 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 170.0087 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -69.5215 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -36.0002 -DE/DX = -0.0036 ! ! D14 D(1,2,3,11) 84.0867 -DE/DX = -0.0017 ! ! D15 D(1,2,3,12) -158.687 -DE/DX = -0.0017 ! ! D16 D(13,2,3,4) 83.8211 -DE/DX = -0.0018 ! ! D17 D(13,2,3,11) -156.092 -DE/DX = 0.0002 ! ! D18 D(13,2,3,12) -38.8657 -DE/DX = 0.0002 ! ! D19 D(14,2,3,4) -161.2476 -DE/DX = -0.0018 ! ! D20 D(14,2,3,11) -41.1607 -DE/DX = 0.0001 ! ! D21 D(14,2,3,12) 76.0656 -DE/DX = 0.0001 ! ! D22 D(2,3,4,5) -178.0462 -DE/DX = 0.0009 ! ! D23 D(11,3,4,5) 61.9113 -DE/DX = -0.0004 ! ! D24 D(12,3,4,5) -56.9346 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01808348 RMS(Int)= 0.01631826 Iteration 2 RMS(Cart)= 0.00045440 RMS(Int)= 0.01631661 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.01631661 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.01631661 Iteration 1 RMS(Cart)= 0.01142160 RMS(Int)= 0.01038945 Iteration 2 RMS(Cart)= 0.00724196 RMS(Int)= 0.01152614 Iteration 3 RMS(Cart)= 0.00459969 RMS(Int)= 0.01321952 Iteration 4 RMS(Cart)= 0.00292486 RMS(Int)= 0.01456096 Iteration 5 RMS(Cart)= 0.00186129 RMS(Int)= 0.01549374 Iteration 6 RMS(Cart)= 0.00118506 RMS(Int)= 0.01611400 Iteration 7 RMS(Cart)= 0.00075475 RMS(Int)= 0.01651850 Iteration 8 RMS(Cart)= 0.00048079 RMS(Int)= 0.01677973 Iteration 9 RMS(Cart)= 0.00030632 RMS(Int)= 0.01694753 Iteration 10 RMS(Cart)= 0.00019517 RMS(Int)= 0.01705499 Iteration 11 RMS(Cart)= 0.00012436 RMS(Int)= 0.01712367 Iteration 12 RMS(Cart)= 0.00007925 RMS(Int)= 0.01716753 Iteration 13 RMS(Cart)= 0.00005050 RMS(Int)= 0.01719551 Iteration 14 RMS(Cart)= 0.00003218 RMS(Int)= 0.01721335 Iteration 15 RMS(Cart)= 0.00002051 RMS(Int)= 0.01722473 Iteration 16 RMS(Cart)= 0.00001307 RMS(Int)= 0.01723198 Iteration 17 RMS(Cart)= 0.00000833 RMS(Int)= 0.01723660 Iteration 18 RMS(Cart)= 0.00000531 RMS(Int)= 0.01723955 Iteration 19 RMS(Cart)= 0.00000338 RMS(Int)= 0.01724143 Iteration 20 RMS(Cart)= 0.00000215 RMS(Int)= 0.01724262 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.01724339 Iteration 22 RMS(Cart)= 0.00000088 RMS(Int)= 0.01724387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.484549 -0.517368 0.728570 2 6 0 0.366355 0.659075 0.800859 3 6 0 1.700603 0.389018 1.493794 4 8 0 1.569955 -0.688942 2.418129 5 1 0 2.425530 -0.836337 2.833870 6 6 0 -1.616016 -0.355522 -0.170233 7 1 0 -2.189570 -1.283284 -0.208223 8 1 0 -2.278006 0.425881 0.214263 9 1 0 -1.337405 -0.075873 -1.201032 10 1 0 0.057173 -1.339816 0.488171 11 1 0 2.419737 0.045627 0.736496 12 1 0 2.088155 1.320752 1.922177 13 1 0 -0.214034 1.370529 1.400215 14 1 0 0.591872 1.164716 -0.155711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453713 0.000000 3 C 2.486362 1.527517 0.000000 4 O 2.665527 2.425152 1.425995 0.000000 5 H 3.605911 3.257237 1.955203 0.962588 0.000000 6 C 1.454049 2.429449 3.784612 4.118398 5.058648 7 H 2.090766 3.365080 4.563650 4.624391 5.545561 8 H 2.090626 2.718661 4.179460 4.572379 5.529809 9 H 2.155376 2.729563 4.087506 4.682619 5.569418 10 H 1.013743 2.046689 2.588631 2.537102 3.371189 11 H 2.958362 2.144024 1.099350 2.022278 2.275274 12 H 3.379673 2.158649 1.096283 2.133862 2.366017 13 H 2.021989 1.096470 2.153592 2.908640 3.727321 14 H 2.184043 1.105241 2.133509 3.319239 4.037836 6 7 8 9 10 6 C 0.000000 7 H 1.091398 0.000000 8 H 1.093918 1.762828 0.000000 9 H 1.103800 1.780364 1.771876 0.000000 10 H 2.049852 2.352873 2.940369 2.528993 0.000000 11 H 4.155765 4.889193 4.741952 4.229053 2.750060 12 H 4.572632 5.442292 4.772958 4.841431 3.641413 13 H 2.722336 3.678660 2.561020 3.181277 2.872516 14 H 2.680691 3.705655 2.986462 2.520687 2.640676 11 12 13 14 11 H 0.000000 12 H 1.772493 0.000000 13 H 3.022026 2.361143 0.000000 14 H 2.321527 2.565314 1.764299 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.7013051 2.6502615 2.3194353 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4406508356 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.17D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.010723 0.020689 -0.010260 Rot= 0.999974 -0.006530 -0.002611 -0.001325 Ang= -0.82 deg. 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) = -249.769827452 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004526539 -0.002804022 -0.009989827 2 6 -0.008418903 0.005742261 0.017038054 3 6 0.006101956 -0.013453783 -0.015612778 4 8 -0.002158354 0.007153716 0.009726914 5 1 0.000053514 0.000109607 -0.000041697 6 6 -0.000051899 0.000257027 -0.000678700 7 1 0.000061385 0.000003457 0.000056029 8 1 -0.000031977 0.000126401 0.000041326 9 1 -0.000302189 -0.000154560 0.000222463 10 1 -0.000290763 -0.000534850 -0.000259246 11 1 0.001218151 0.005234877 -0.002257828 12 1 -0.001222412 -0.002346923 0.004482378 13 1 0.002642977 0.004755696 -0.001027207 14 1 -0.002128025 -0.004088902 -0.001699883 ------------------------------------------------------------------- Cartesian Forces: Max 0.017038054 RMS 0.005459347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010868275 RMS 0.002722983 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 38 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00162 0.00239 0.00350 0.01829 0.02024 Eigenvalues --- 0.04815 0.04876 0.05459 0.07079 0.07652 Eigenvalues --- 0.08810 0.10300 0.11214 0.11961 0.12919 Eigenvalues --- 0.14494 0.16170 0.16535 0.17316 0.20879 Eigenvalues --- 0.23562 0.25146 0.29983 0.31112 0.32608 Eigenvalues --- 0.33298 0.34240 0.34427 0.34750 0.35002 Eigenvalues --- 0.36058 0.37898 0.39445 0.45600 0.55001 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.75628843D-03 EMin= 1.62454371D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03841009 RMS(Int)= 0.00125370 Iteration 2 RMS(Cart)= 0.00143155 RMS(Int)= 0.00032049 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00032049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032049 Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00001249 Iteration 2 RMS(Cart)= 0.00000861 RMS(Int)= 0.00001386 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00001590 Iteration 4 RMS(Cart)= 0.00000348 RMS(Int)= 0.00001751 Iteration 5 RMS(Cart)= 0.00000222 RMS(Int)= 0.00001863 Iteration 6 RMS(Cart)= 0.00000141 RMS(Int)= 0.00001937 Iteration 7 RMS(Cart)= 0.00000090 RMS(Int)= 0.00001985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74712 0.00075 0.00000 0.00096 0.00096 2.74808 R2 2.74775 0.00050 0.00000 -0.00015 -0.00015 2.74760 R3 1.91570 0.00034 0.00000 -0.00091 -0.00091 1.91479 R4 2.88659 0.00239 0.00000 0.01192 0.01192 2.89851 R5 2.07203 0.00113 0.00000 -0.00006 -0.00006 2.07197 R6 2.08860 -0.00083 0.00000 -0.00154 -0.00154 2.08706 R7 2.69474 0.00098 0.00000 0.00207 0.00207 2.69681 R8 2.07747 0.00072 0.00000 -0.00153 -0.00153 2.07594 R9 2.07168 -0.00068 0.00000 -0.00105 -0.00105 2.07062 R10 1.81903 0.00001 0.00000 -0.00033 -0.00033 1.81870 R11 2.06244 -0.00004 0.00000 -0.00002 -0.00002 2.06242 R12 2.06721 0.00012 0.00000 0.00003 0.00003 2.06724 R13 2.08588 -0.00032 0.00000 -0.00026 -0.00026 2.08562 A1 1.97810 -0.00036 0.00000 -0.00087 -0.00087 1.97723 A2 1.93431 0.00058 0.00000 0.00114 0.00114 1.93545 A3 1.93858 -0.00020 0.00000 0.00348 0.00347 1.94205 A4 1.97225 0.00174 0.00000 0.00565 0.00497 1.97722 A5 1.81569 0.00585 0.00000 0.05073 0.05060 1.86629 A6 2.03379 -0.00694 0.00000 -0.05486 -0.05471 1.97908 A7 1.90615 -0.00182 0.00000 0.00543 0.00466 1.91081 A8 1.87054 0.00162 0.00000 0.00146 0.00086 1.87140 A9 1.85902 -0.00039 0.00000 -0.00491 -0.00426 1.85476 A10 1.92588 0.00183 0.00000 0.00321 0.00248 1.92836 A11 1.89032 -0.00071 0.00000 0.01269 0.01208 1.90240 A12 1.91324 0.00036 0.00000 -0.00494 -0.00554 1.90770 A13 1.84453 0.00624 0.00000 0.05209 0.05177 1.89631 A14 2.00597 -0.00706 0.00000 -0.05596 -0.05609 1.94988 A15 1.87906 -0.00026 0.00000 -0.00160 -0.00110 1.87796 A16 1.89049 -0.00022 0.00000 -0.00163 -0.00163 1.88886 A17 1.91328 -0.00018 0.00000 -0.00052 -0.00052 1.91277 A18 1.91043 -0.00008 0.00000 0.00084 0.00084 1.91127 A19 1.99220 0.00038 0.00000 0.00006 0.00006 1.99226 A20 1.87699 0.00006 0.00000 0.00014 0.00014 1.87713 A21 1.89179 -0.00010 0.00000 -0.00036 -0.00036 1.89143 A22 1.87550 -0.00009 0.00000 -0.00014 -0.00014 1.87536 D1 -2.92252 0.00143 0.00000 0.03910 0.03910 -2.88341 D2 1.29536 -0.00089 0.00000 -0.00163 -0.00219 1.29317 D3 -0.74469 -0.00071 0.00000 -0.00111 -0.00056 -0.74525 D4 -0.72920 0.00134 0.00000 0.04399 0.04399 -0.68521 D5 -2.79452 -0.00097 0.00000 0.00326 0.00270 -2.79182 D6 1.44862 -0.00080 0.00000 0.00378 0.00433 1.45295 D7 3.10335 0.00024 0.00000 0.00206 0.00206 3.10541 D8 -1.12498 0.00016 0.00000 0.00242 0.00242 -1.12256 D9 0.97761 0.00024 0.00000 0.00288 0.00288 0.98049 D10 0.91232 -0.00009 0.00000 -0.00158 -0.00159 0.91073 D11 2.96718 -0.00018 0.00000 -0.00123 -0.00123 2.96595 D12 -1.21342 -0.00010 0.00000 -0.00077 -0.00077 -1.21419 D13 -0.47124 -0.01087 0.00000 0.00000 -0.00000 -0.47124 D14 1.54003 -0.00282 0.00000 0.07120 0.07127 1.61129 D15 -2.69749 -0.00334 0.00000 0.07378 0.07374 -2.62375 D16 1.54059 -0.00378 0.00000 0.06937 0.06938 1.60997 D17 -2.73133 0.00426 0.00000 0.14057 0.14065 -2.59068 D18 -0.68566 0.00374 0.00000 0.14316 0.14312 -0.54254 D19 -2.73529 -0.00431 0.00000 0.06712 0.06719 -2.66811 D20 -0.72402 0.00374 0.00000 0.13832 0.13846 -0.58557 D21 1.32164 0.00322 0.00000 0.14090 0.14093 1.46257 D22 3.13730 0.00235 0.00000 0.01844 0.01835 -3.12754 D23 1.09741 -0.00121 0.00000 -0.02721 -0.02798 1.06943 D24 -0.97184 -0.00110 0.00000 -0.02870 -0.02785 -0.99969 Item Value Threshold Converged? Maximum Force 0.003789 0.000450 NO RMS Force 0.001389 0.000300 NO Maximum Displacement 0.127608 0.001800 NO RMS Displacement 0.038235 0.001200 NO Predicted change in Energy=-1.537383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.503102 -0.513625 0.743195 2 6 0 0.354967 0.658217 0.815703 3 6 0 1.705550 0.380185 1.487453 4 8 0 1.592436 -0.706496 2.405559 5 1 0 2.451868 -0.844259 2.816219 6 6 0 -1.617812 -0.353797 -0.176536 7 1 0 -2.198554 -1.277174 -0.211723 8 1 0 -2.279507 0.438475 0.185627 9 1 0 -1.319550 -0.091026 -1.206129 10 1 0 0.036245 -1.343569 0.526400 11 1 0 2.440504 0.113154 0.715876 12 1 0 2.059458 1.292457 1.980531 13 1 0 -0.189392 1.417551 1.389518 14 1 0 0.566688 1.108360 -0.170349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454219 0.000000 3 C 2.496190 1.533827 0.000000 4 O 2.681778 2.433395 1.427091 0.000000 5 H 3.624720 3.264428 1.954961 0.962415 0.000000 6 C 1.453969 2.429109 3.788446 4.134888 5.075375 7 H 2.090319 3.364790 4.569034 4.641923 5.566172 8 H 2.091169 2.717671 4.192711 4.607711 5.563392 9 H 2.155235 2.730051 4.077825 4.680038 5.565091 10 H 1.013263 2.047541 2.584865 2.521672 3.365682 11 H 3.009721 2.157898 1.098542 2.060600 2.308291 12 H 3.370408 2.159716 1.095726 2.096323 2.327641 13 H 2.060483 1.096439 2.162527 2.952766 3.758658 14 H 2.147056 1.104425 2.139054 3.313784 4.035618 6 7 8 9 10 6 C 0.000000 7 H 1.091386 0.000000 8 H 1.093936 1.762921 0.000000 9 H 1.103663 1.780011 1.771686 0.000000 10 H 2.051748 2.354477 2.941855 2.531541 0.000000 11 H 4.181432 4.930955 4.760830 4.227742 2.817517 12 H 4.570055 5.435039 4.772586 4.846290 3.627191 13 H 2.762351 3.723204 2.603176 3.207873 2.901666 14 H 2.628685 3.652266 2.945554 2.463587 2.603610 11 12 13 14 11 H 0.000000 12 H 1.770678 0.000000 13 H 3.011910 2.328577 0.000000 14 H 2.299351 2.624602 1.760807 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.7305541 2.6320275 2.3065311 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.1373765939 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.24D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.007794 0.004392 0.004061 Rot= 0.999994 -0.002887 -0.002020 -0.000424 Ang= -0.41 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.771366705 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001907819 -0.000843970 -0.004332175 2 6 -0.003186695 0.002626705 0.007645540 3 6 0.002418933 -0.005231505 -0.006614666 4 8 -0.001256399 0.003394180 0.003393490 5 1 0.000131819 -0.000071496 -0.000034927 6 6 0.000136543 -0.000093329 -0.000007652 7 1 0.000002693 0.000019372 0.000019661 8 1 0.000004045 0.000013950 0.000017599 9 1 -0.000009447 0.000038428 -0.000002074 10 1 0.000005045 -0.000080005 0.000068943 11 1 0.000162795 0.000574987 -0.000125634 12 1 -0.000354872 -0.000220970 0.000519116 13 1 0.000223876 0.000407644 -0.000240246 14 1 -0.000186153 -0.000533992 -0.000306975 ------------------------------------------------------------------- Cartesian Forces: Max 0.007645540 RMS 0.002191909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004444221 RMS 0.000970302 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 38 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.54D-03 DEPred=-1.54D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 1.9224D+00 1.0233D+00 Trust test= 1.00D+00 RLast= 3.41D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00238 0.00350 0.01826 0.02022 Eigenvalues --- 0.04799 0.04939 0.05352 0.07079 0.07650 Eigenvalues --- 0.08832 0.10330 0.11131 0.11974 0.12895 Eigenvalues --- 0.14497 0.16172 0.16542 0.17313 0.20960 Eigenvalues --- 0.23525 0.25191 0.29975 0.31125 0.32617 Eigenvalues --- 0.33302 0.34247 0.34424 0.34751 0.34996 Eigenvalues --- 0.36066 0.37905 0.39470 0.45600 0.55001 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.61752915D-05 EMin= 1.62503736D-03 Quartic linear search produced a step of 0.14251. Iteration 1 RMS(Cart)= 0.02612169 RMS(Int)= 0.00034577 Iteration 2 RMS(Cart)= 0.00048291 RMS(Int)= 0.00005587 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005587 Iteration 1 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74808 -0.00024 0.00014 -0.00024 -0.00011 2.74797 R2 2.74760 -0.00012 -0.00002 -0.00132 -0.00134 2.74626 R3 1.91479 0.00005 -0.00013 -0.00045 -0.00057 1.91421 R4 2.89851 -0.00000 0.00170 -0.00107 0.00063 2.89914 R5 2.07197 0.00005 -0.00001 -0.00023 -0.00024 2.07173 R6 2.08706 0.00002 -0.00022 0.00028 0.00006 2.08712 R7 2.69681 -0.00028 0.00030 -0.00068 -0.00039 2.69642 R8 2.07594 0.00006 -0.00022 -0.00043 -0.00065 2.07529 R9 2.07062 -0.00007 -0.00015 0.00028 0.00013 2.07075 R10 1.81870 0.00011 -0.00005 0.00021 0.00017 1.81887 R11 2.06242 -0.00002 -0.00000 -0.00006 -0.00006 2.06236 R12 2.06724 0.00001 0.00000 0.00020 0.00020 2.06744 R13 2.08562 0.00001 -0.00004 0.00029 0.00026 2.08588 A1 1.97723 -0.00008 -0.00012 0.00194 0.00181 1.97904 A2 1.93545 0.00005 0.00016 0.00072 0.00087 1.93631 A3 1.94205 0.00002 0.00050 0.00322 0.00371 1.94576 A4 1.97722 0.00001 0.00071 -0.00176 -0.00118 1.97604 A5 1.86629 0.00181 0.00721 0.00179 0.00898 1.87527 A6 1.97908 -0.00193 -0.00780 -0.00202 -0.00981 1.96927 A7 1.91081 0.00014 0.00066 0.00333 0.00387 1.91468 A8 1.87140 0.00006 0.00012 -0.00168 -0.00168 1.86972 A9 1.85476 -0.00005 -0.00061 0.00075 0.00026 1.85501 A10 1.92836 -0.00001 0.00035 -0.00148 -0.00125 1.92711 A11 1.90240 0.00039 0.00172 0.00129 0.00292 1.90531 A12 1.90770 -0.00041 -0.00079 -0.00128 -0.00218 1.90552 A13 1.89631 0.00194 0.00738 -0.00005 0.00728 1.90359 A14 1.94988 -0.00187 -0.00799 0.00025 -0.00778 1.94211 A15 1.87796 0.00002 -0.00016 0.00140 0.00133 1.87928 A16 1.88886 -0.00002 -0.00023 0.00068 0.00045 1.88931 A17 1.91277 0.00000 -0.00007 0.00052 0.00045 1.91322 A18 1.91127 -0.00004 0.00012 0.00039 0.00051 1.91177 A19 1.99226 0.00002 0.00001 -0.00030 -0.00029 1.99197 A20 1.87713 0.00001 0.00002 -0.00049 -0.00047 1.87665 A21 1.89143 0.00002 -0.00005 0.00046 0.00040 1.89183 A22 1.87536 -0.00001 -0.00002 -0.00061 -0.00063 1.87472 D1 -2.88341 0.00098 0.00557 0.03705 0.04262 -2.84080 D2 1.29317 -0.00043 -0.00031 0.03274 0.03233 1.32550 D3 -0.74525 -0.00044 -0.00008 0.03181 0.03184 -0.71342 D4 -0.68521 0.00098 0.00627 0.04348 0.04974 -0.63547 D5 -2.79182 -0.00043 0.00038 0.03917 0.03946 -2.75236 D6 1.45295 -0.00044 0.00062 0.03824 0.03896 1.49191 D7 3.10541 0.00002 0.00029 -0.00210 -0.00180 3.10361 D8 -1.12256 0.00001 0.00034 -0.00217 -0.00182 -1.12438 D9 0.98049 -0.00002 0.00041 -0.00288 -0.00246 0.97802 D10 0.91073 0.00001 -0.00023 -0.00722 -0.00744 0.90329 D11 2.96595 -0.00001 -0.00018 -0.00728 -0.00746 2.95849 D12 -1.21419 -0.00004 -0.00011 -0.00799 -0.00810 -1.22229 D13 -0.47124 -0.00444 -0.00000 0.00000 0.00000 -0.47124 D14 1.61129 -0.00183 0.01016 -0.00015 0.01001 1.62131 D15 -2.62375 -0.00181 0.01051 0.00154 0.01204 -2.61171 D16 1.60997 -0.00206 0.00989 0.00343 0.01333 1.62330 D17 -2.59068 0.00056 0.02004 0.00328 0.02334 -2.56733 D18 -0.54254 0.00058 0.02040 0.00497 0.02536 -0.51717 D19 -2.66811 -0.00201 0.00958 0.00510 0.01468 -2.65342 D20 -0.58557 0.00061 0.01973 0.00495 0.02470 -0.56087 D21 1.46257 0.00063 0.02008 0.00664 0.02672 1.48929 D22 -3.12754 0.00110 0.00262 -0.03227 -0.02967 3.12598 D23 1.06943 -0.00057 -0.00399 -0.03293 -0.03704 1.03239 D24 -0.99969 -0.00071 -0.00397 -0.03478 -0.03860 -1.03829 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.102212 0.001800 NO RMS Displacement 0.026163 0.001200 NO Predicted change in Energy=-3.632399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.516476 -0.500922 0.762021 2 6 0 0.345511 0.668248 0.829920 3 6 0 1.703355 0.381447 1.483871 4 8 0 1.595568 -0.709955 2.396683 5 1 0 2.464795 -0.871727 2.777061 6 6 0 -1.610291 -0.357129 -0.183946 7 1 0 -2.192655 -1.279633 -0.213739 8 1 0 -2.278075 0.443438 0.147845 9 1 0 -1.289087 -0.114657 -1.211762 10 1 0 0.023287 -1.338649 0.580489 11 1 0 2.432558 0.125812 0.703517 12 1 0 2.058864 1.287380 1.987518 13 1 0 -0.186464 1.435893 1.404048 14 1 0 0.548909 1.108910 -0.162181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454163 0.000000 3 C 2.495454 1.534160 0.000000 4 O 2.678907 2.432454 1.426886 0.000000 5 H 3.617438 3.264084 1.955141 0.962503 0.000000 6 C 1.453259 2.429914 3.782507 4.130577 5.063467 7 H 2.089994 3.365376 4.562890 4.635674 5.550055 8 H 2.090994 2.720104 4.200070 4.625224 5.580076 9 H 2.154518 2.730076 4.057988 4.657949 5.529511 10 H 1.012959 2.047848 2.568552 2.483120 3.317214 11 H 3.015464 2.160088 1.098198 2.065399 2.301241 12 H 3.366339 2.158456 1.095793 2.090791 2.334503 13 H 2.066969 1.096312 2.165559 2.960680 3.773520 14 H 2.140270 1.104454 2.138092 3.309313 4.028981 6 7 8 9 10 6 C 0.000000 7 H 1.091352 0.000000 8 H 1.094043 1.762673 0.000000 9 H 1.103798 1.780352 1.771468 0.000000 10 H 2.053367 2.354714 2.942666 2.536266 0.000000 11 H 4.167187 4.920288 4.753916 4.192465 2.822122 12 H 4.569722 5.432357 4.785987 4.838375 3.608231 13 H 2.786385 3.743811 2.633980 3.234571 2.901781 14 H 2.609960 3.636478 2.920754 2.444783 2.611204 11 12 13 14 11 H 0.000000 12 H 1.771313 0.000000 13 H 3.011036 2.324648 0.000000 14 H 2.294352 2.633063 1.760899 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.6934804 2.6383882 2.3111109 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.2172684451 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.29D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.006126 0.008201 0.004226 Rot= 0.999999 -0.001184 -0.000617 -0.000442 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.771402761 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001404829 -0.000845010 -0.003427226 2 6 -0.002300727 0.001923548 0.005483182 3 6 0.001679486 -0.003432555 -0.004930852 4 8 -0.000799757 0.002377771 0.002824100 5 1 -0.000011913 0.000000967 -0.000001467 6 6 -0.000037289 -0.000002868 0.000007569 7 1 -0.000003092 -0.000006133 -0.000000421 8 1 -0.000007386 -0.000008749 -0.000008540 9 1 0.000007567 -0.000004194 0.000007283 10 1 0.000030431 0.000011021 -0.000000273 11 1 0.000007794 -0.000014280 0.000023831 12 1 0.000005490 -0.000018160 -0.000009948 13 1 0.000053493 0.000009157 0.000023231 14 1 -0.000028927 0.000009485 0.000009531 ------------------------------------------------------------------- Cartesian Forces: Max 0.005483182 RMS 0.001593785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003480079 RMS 0.000751577 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 38 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.61D-05 DEPred=-3.63D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.9224D+00 3.8948D-01 Trust test= 9.93D-01 RLast= 1.30D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00164 0.00238 0.00350 0.01815 0.02014 Eigenvalues --- 0.04793 0.04938 0.05333 0.07081 0.07646 Eigenvalues --- 0.08851 0.10347 0.11059 0.11996 0.12904 Eigenvalues --- 0.14499 0.16172 0.16544 0.17321 0.20972 Eigenvalues --- 0.23508 0.25199 0.29962 0.31129 0.32628 Eigenvalues --- 0.33303 0.34248 0.34424 0.34750 0.35000 Eigenvalues --- 0.36067 0.37906 0.39543 0.45600 0.55003 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.86910774D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97978 0.02022 Iteration 1 RMS(Cart)= 0.00096794 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74797 0.00002 0.00000 -0.00006 -0.00006 2.74791 R2 2.74626 0.00003 0.00003 -0.00001 0.00002 2.74628 R3 1.91421 0.00001 0.00001 0.00001 0.00002 1.91424 R4 2.89914 0.00009 -0.00001 0.00030 0.00029 2.89943 R5 2.07173 -0.00001 0.00000 -0.00001 -0.00000 2.07173 R6 2.08712 -0.00001 -0.00000 -0.00005 -0.00005 2.08706 R7 2.69642 0.00005 0.00001 0.00011 0.00012 2.69654 R8 2.07529 -0.00001 0.00001 -0.00005 -0.00003 2.07526 R9 2.07075 -0.00002 -0.00000 -0.00006 -0.00006 2.07069 R10 1.81887 -0.00001 -0.00000 -0.00002 -0.00003 1.81884 R11 2.06236 0.00001 0.00000 0.00001 0.00001 2.06237 R12 2.06744 -0.00000 -0.00000 -0.00001 -0.00002 2.06742 R13 2.08588 -0.00000 -0.00001 -0.00001 -0.00001 2.08586 A1 1.97904 0.00008 -0.00004 0.00035 0.00032 1.97936 A2 1.93631 -0.00005 -0.00002 -0.00030 -0.00032 1.93600 A3 1.94576 -0.00001 -0.00008 0.00004 -0.00003 1.94573 A4 1.97604 0.00011 0.00002 0.00017 0.00019 1.97624 A5 1.87527 0.00132 -0.00018 0.00039 0.00020 1.87547 A6 1.96927 -0.00136 0.00020 -0.00011 0.00009 1.96936 A7 1.91468 0.00003 -0.00008 -0.00073 -0.00081 1.91387 A8 1.86972 -0.00008 0.00003 0.00030 0.00033 1.87005 A9 1.85501 -0.00002 -0.00001 -0.00006 -0.00007 1.85495 A10 1.92711 0.00003 0.00003 -0.00002 0.00000 1.92711 A11 1.90531 0.00034 -0.00006 0.00032 0.00026 1.90557 A12 1.90552 -0.00031 0.00004 -0.00002 0.00002 1.90554 A13 1.90359 0.00133 -0.00015 -0.00005 -0.00020 1.90339 A14 1.94211 -0.00135 0.00016 -0.00020 -0.00004 1.94207 A15 1.87928 -0.00001 -0.00003 -0.00000 -0.00003 1.87925 A16 1.88931 0.00001 -0.00001 0.00001 0.00000 1.88931 A17 1.91322 0.00000 -0.00001 -0.00006 -0.00007 1.91315 A18 1.91177 0.00002 -0.00001 0.00015 0.00014 1.91191 A19 1.99197 -0.00002 0.00001 -0.00010 -0.00010 1.99187 A20 1.87665 -0.00001 0.00001 -0.00001 -0.00000 1.87665 A21 1.89183 0.00000 -0.00001 -0.00000 -0.00001 1.89182 A22 1.87472 0.00000 0.00001 0.00003 0.00004 1.87477 D1 -2.84080 0.00069 -0.00086 -0.00072 -0.00158 -2.84237 D2 1.32550 -0.00033 -0.00065 -0.00017 -0.00082 1.32468 D3 -0.71342 -0.00038 -0.00064 -0.00027 -0.00092 -0.71434 D4 -0.63547 0.00070 -0.00101 -0.00063 -0.00163 -0.63710 D5 -2.75236 -0.00032 -0.00080 -0.00008 -0.00088 -2.75324 D6 1.49191 -0.00036 -0.00079 -0.00019 -0.00097 1.49093 D7 3.10361 -0.00001 0.00004 -0.00047 -0.00044 3.10317 D8 -1.12438 -0.00001 0.00004 -0.00043 -0.00040 -1.12478 D9 0.97802 -0.00000 0.00005 -0.00036 -0.00031 0.97772 D10 0.90329 0.00000 0.00015 -0.00038 -0.00023 0.90306 D11 2.95849 0.00000 0.00015 -0.00034 -0.00019 2.95830 D12 -1.22229 0.00001 0.00016 -0.00027 -0.00010 -1.22240 D13 -0.47124 -0.00348 -0.00000 0.00000 0.00000 -0.47124 D14 1.62131 -0.00161 -0.00020 0.00011 -0.00009 1.62122 D15 -2.61171 -0.00160 -0.00024 0.00027 0.00003 -2.61168 D16 1.62330 -0.00171 -0.00027 0.00009 -0.00018 1.62312 D17 -2.56733 0.00016 -0.00047 0.00020 -0.00027 -2.56760 D18 -0.51717 0.00017 -0.00051 0.00036 -0.00015 -0.51732 D19 -2.65342 -0.00175 -0.00030 -0.00020 -0.00049 -2.65391 D20 -0.56087 0.00012 -0.00050 -0.00008 -0.00058 -0.56145 D21 1.48929 0.00012 -0.00054 0.00008 -0.00046 1.48883 D22 3.12598 0.00085 0.00060 -0.00034 0.00026 3.12624 D23 1.03239 -0.00042 0.00075 -0.00068 0.00007 1.03246 D24 -1.03829 -0.00043 0.00078 -0.00052 0.00026 -1.03803 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003433 0.001800 NO RMS Displacement 0.000968 0.001200 YES Predicted change in Energy=-1.246523D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.516158 -0.501118 0.761222 2 6 0 0.345903 0.667950 0.829262 3 6 0 1.703585 0.381432 1.484033 4 8 0 1.595423 -0.709713 2.397208 5 1 0 2.464413 -0.871148 2.778231 6 6 0 -1.610823 -0.357078 -0.183741 7 1 0 -2.192731 -1.279871 -0.213761 8 1 0 -2.278775 0.442898 0.149103 9 1 0 -1.290468 -0.113747 -1.211611 10 1 0 0.023713 -1.338571 0.578672 11 1 0 2.433346 0.125460 0.704337 12 1 0 2.058784 1.287514 1.987563 13 1 0 -0.185797 1.435668 1.403543 14 1 0 0.549386 1.108778 -0.162717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454132 0.000000 3 C 2.495718 1.534313 0.000000 4 O 2.679316 2.432634 1.426949 0.000000 5 H 3.617880 3.264259 1.955189 0.962489 0.000000 6 C 1.453270 2.430151 3.783142 4.131060 5.064099 7 H 2.089963 3.365497 4.563300 4.635984 5.550501 8 H 2.091094 2.720699 4.200596 4.625137 5.580042 9 H 2.154457 2.730188 4.059070 4.659089 5.530970 10 H 1.012972 2.047615 2.569058 2.484513 3.318669 11 H 3.015860 2.160398 1.098180 2.065294 2.301137 12 H 3.366518 2.158583 1.095762 2.090796 2.334420 13 H 2.067089 1.096310 2.165099 2.960198 3.772901 14 H 2.140283 1.104426 2.138455 3.309730 4.029467 6 7 8 9 10 6 C 0.000000 7 H 1.091359 0.000000 8 H 1.094033 1.762670 0.000000 9 H 1.103790 1.780345 1.771482 0.000000 10 H 2.053365 2.354574 2.942722 2.536213 0.000000 11 H 4.168552 4.921224 4.755327 4.194624 2.822324 12 H 4.570039 5.432557 4.786202 4.838981 3.608713 13 H 2.786416 3.744010 2.634345 3.234195 2.901846 14 H 2.610685 3.636957 2.922178 2.445365 2.610652 11 12 13 14 11 H 0.000000 12 H 1.771253 0.000000 13 H 3.010888 2.324042 0.000000 14 H 2.295212 2.633235 1.760830 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.6946674 2.6376866 2.3105634 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.2062440976 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.30D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000189 -0.000296 -0.000181 Rot= 1.000000 0.000078 0.000029 0.000036 Ang= 0.01 deg. 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) = -249.771402879 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001450058 -0.000870731 -0.003383482 2 6 -0.002268174 0.001982826 0.005572225 3 6 0.001655166 -0.003520513 -0.004964066 4 8 -0.000837122 0.002406779 0.002799368 5 1 0.000003432 0.000002552 0.000000719 6 6 -0.000002211 0.000001464 -0.000006217 7 1 0.000000933 -0.000000471 0.000001032 8 1 -0.000000177 -0.000002949 0.000000388 9 1 -0.000001453 -0.000000836 -0.000000725 10 1 0.000003245 -0.000001791 0.000000894 11 1 0.000001256 -0.000001504 -0.000005003 12 1 -0.000003908 0.000000664 -0.000007416 13 1 -0.000003876 -0.000001263 -0.000003179 14 1 0.000002830 0.000005775 -0.000004539 ------------------------------------------------------------------- Cartesian Forces: Max 0.005572225 RMS 0.001607574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003482230 RMS 0.000751603 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 38 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.18D-07 DEPred=-1.25D-07 R= 9.47D-01 Trust test= 9.47D-01 RLast= 3.36D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00169 0.00239 0.00349 0.01807 0.02014 Eigenvalues --- 0.04781 0.05049 0.05339 0.07075 0.07644 Eigenvalues --- 0.08807 0.10415 0.11581 0.12028 0.12825 Eigenvalues --- 0.14499 0.16128 0.16544 0.17396 0.20997 Eigenvalues --- 0.23469 0.25145 0.29951 0.31200 0.32135 Eigenvalues --- 0.33373 0.34266 0.34416 0.34729 0.35012 Eigenvalues --- 0.35873 0.37685 0.38996 0.45587 0.55021 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.61746029D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71497 0.28442 0.00061 Iteration 1 RMS(Cart)= 0.00026310 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74791 -0.00000 0.00002 -0.00001 0.00000 2.74791 R2 2.74628 0.00001 -0.00001 0.00002 0.00001 2.74630 R3 1.91424 0.00000 -0.00001 0.00001 0.00000 1.91424 R4 2.89943 0.00000 -0.00008 0.00009 0.00000 2.89943 R5 2.07173 -0.00000 0.00000 -0.00000 0.00000 2.07173 R6 2.08706 0.00001 0.00002 0.00000 0.00002 2.08708 R7 2.69654 0.00001 -0.00003 0.00008 0.00005 2.69659 R8 2.07526 0.00000 0.00001 0.00000 0.00001 2.07527 R9 2.07069 -0.00000 0.00002 -0.00003 -0.00002 2.07067 R10 1.81884 0.00000 0.00001 -0.00000 0.00000 1.81884 R11 2.06237 -0.00000 -0.00000 0.00000 -0.00000 2.06237 R12 2.06742 -0.00000 0.00001 -0.00001 -0.00000 2.06742 R13 2.08586 0.00000 0.00000 -0.00000 0.00000 2.08586 A1 1.97936 -0.00000 -0.00009 0.00010 0.00001 1.97937 A2 1.93600 -0.00000 0.00009 -0.00011 -0.00002 1.93598 A3 1.94573 0.00000 0.00001 0.00001 0.00002 1.94575 A4 1.97624 0.00006 -0.00005 0.00006 0.00001 1.97624 A5 1.87547 0.00129 -0.00006 0.00007 0.00000 1.87548 A6 1.96936 -0.00133 -0.00002 0.00003 0.00001 1.96937 A7 1.91387 0.00011 0.00023 -0.00018 0.00005 1.91392 A8 1.87005 -0.00010 -0.00009 0.00005 -0.00004 1.87000 A9 1.85495 -0.00002 0.00002 -0.00004 -0.00002 1.85492 A10 1.92711 0.00001 0.00000 0.00004 0.00004 1.92715 A11 1.90557 0.00032 -0.00007 0.00005 -0.00003 1.90554 A12 1.90554 -0.00032 -0.00000 -0.00003 -0.00003 1.90551 A13 1.90339 0.00136 0.00005 -0.00009 -0.00003 1.90335 A14 1.94207 -0.00134 0.00002 0.00003 0.00004 1.94211 A15 1.87925 -0.00000 0.00001 -0.00000 0.00000 1.87926 A16 1.88931 -0.00000 -0.00000 -0.00002 -0.00002 1.88929 A17 1.91315 -0.00000 0.00002 -0.00003 -0.00001 1.91314 A18 1.91191 -0.00000 -0.00004 0.00005 0.00001 1.91192 A19 1.99187 0.00000 0.00003 -0.00002 0.00001 1.99188 A20 1.87665 -0.00000 0.00000 -0.00001 -0.00001 1.87664 A21 1.89182 -0.00000 0.00000 -0.00000 0.00000 1.89182 A22 1.87477 -0.00000 -0.00001 0.00001 0.00000 1.87477 D1 -2.84237 0.00073 0.00042 0.00008 0.00050 -2.84187 D2 1.32468 -0.00034 0.00021 0.00022 0.00043 1.32511 D3 -0.71434 -0.00038 0.00024 0.00021 0.00046 -0.71388 D4 -0.63710 0.00073 0.00044 0.00009 0.00052 -0.63658 D5 -2.75324 -0.00034 0.00023 0.00023 0.00046 -2.75278 D6 1.49093 -0.00038 0.00025 0.00022 0.00048 1.49141 D7 3.10317 -0.00000 0.00013 -0.00022 -0.00010 3.10307 D8 -1.12478 -0.00000 0.00011 -0.00022 -0.00011 -1.12489 D9 0.97772 -0.00000 0.00009 -0.00019 -0.00010 0.97762 D10 0.90306 0.00000 0.00007 -0.00017 -0.00010 0.90296 D11 2.95830 -0.00000 0.00006 -0.00017 -0.00011 2.95818 D12 -1.22240 0.00000 0.00003 -0.00013 -0.00010 -1.22249 D13 -0.47124 -0.00348 -0.00000 0.00000 0.00000 -0.47124 D14 1.62122 -0.00160 0.00002 -0.00005 -0.00003 1.62119 D15 -2.61168 -0.00160 -0.00002 -0.00005 -0.00006 -2.61174 D16 1.62312 -0.00172 0.00004 -0.00000 0.00004 1.62316 D17 -2.56760 0.00016 0.00006 -0.00005 0.00001 -2.56760 D18 -0.51732 0.00016 0.00003 -0.00005 -0.00002 -0.51734 D19 -2.65391 -0.00175 0.00013 -0.00012 0.00002 -2.65390 D20 -0.56145 0.00013 0.00015 -0.00017 -0.00002 -0.56146 D21 1.48883 0.00013 0.00012 -0.00016 -0.00004 1.48879 D22 3.12624 0.00085 -0.00006 0.00025 0.00020 3.12643 D23 1.03246 -0.00040 0.00000 0.00022 0.00023 1.03268 D24 -1.03803 -0.00045 -0.00005 0.00027 0.00022 -1.03782 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-2.367779D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4541 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4533 -DE/DX = 0.0 ! ! R3 R(1,10) 1.013 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5343 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0963 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1044 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4269 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0982 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0958 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9625 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0914 -DE/DX = 0.0 ! ! R12 R(6,8) 1.094 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1038 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.4088 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.9244 -DE/DX = 0.0 ! ! A3 A(6,1,10) 111.4819 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.23 -DE/DX = 0.0001 ! ! A5 A(1,2,13) 107.4567 -DE/DX = 0.0013 ! ! A6 A(1,2,14) 112.8362 -DE/DX = -0.0013 ! ! A7 A(3,2,13) 109.6566 -DE/DX = 0.0001 ! ! A8 A(3,2,14) 107.1459 -DE/DX = -0.0001 ! ! A9 A(13,2,14) 106.2806 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.4152 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.1811 -DE/DX = 0.0003 ! ! A12 A(2,3,12) 109.1794 -DE/DX = -0.0003 ! ! A13 A(4,3,11) 109.056 -DE/DX = 0.0014 ! ! A14 A(4,3,12) 111.2724 -DE/DX = -0.0013 ! ! A15 A(11,3,12) 107.6733 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.2496 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.6155 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.5443 -DE/DX = 0.0 ! ! A19 A(1,6,9) 114.1259 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.5241 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3932 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.4163 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.856 -DE/DX = 0.0007 ! ! D2 D(6,1,2,13) 75.8983 -DE/DX = -0.0003 ! ! D3 D(6,1,2,14) -40.9284 -DE/DX = -0.0004 ! ! D4 D(10,1,2,3) -36.5034 -DE/DX = 0.0007 ! ! D5 D(10,1,2,13) -157.749 -DE/DX = -0.0003 ! ! D6 D(10,1,2,14) 85.4242 -DE/DX = -0.0004 ! ! D7 D(2,1,6,7) 177.7985 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -64.445 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 56.0191 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 51.7413 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 169.4978 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -70.0381 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -27.0002 -DE/DX = -0.0035 ! ! D14 D(1,2,3,11) 92.8891 -DE/DX = -0.0016 ! ! D15 D(1,2,3,12) -149.6383 -DE/DX = -0.0016 ! ! D16 D(13,2,3,4) 92.9977 -DE/DX = -0.0017 ! ! D17 D(13,2,3,11) -147.1129 -DE/DX = 0.0002 ! ! D18 D(13,2,3,12) -29.6404 -DE/DX = 0.0002 ! ! D19 D(14,2,3,4) -152.0581 -DE/DX = -0.0017 ! ! D20 D(14,2,3,11) -32.1687 -DE/DX = 0.0001 ! ! D21 D(14,2,3,12) 85.3038 -DE/DX = 0.0001 ! ! D22 D(2,3,4,5) 179.1201 -DE/DX = 0.0009 ! ! D23 D(11,3,4,5) 59.1554 -DE/DX = -0.0004 ! ! D24 D(12,3,4,5) -59.4749 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01772704 RMS(Int)= 0.01631413 Iteration 2 RMS(Cart)= 0.00047114 RMS(Int)= 0.01631248 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.01631248 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.01631248 Iteration 1 RMS(Cart)= 0.01119746 RMS(Int)= 0.01038134 Iteration 2 RMS(Cart)= 0.00709920 RMS(Int)= 0.01151797 Iteration 3 RMS(Cart)= 0.00450802 RMS(Int)= 0.01320963 Iteration 4 RMS(Cart)= 0.00286564 RMS(Int)= 0.01454869 Iteration 5 RMS(Cart)= 0.00182287 RMS(Int)= 0.01547920 Iteration 6 RMS(Cart)= 0.00116006 RMS(Int)= 0.01609757 Iteration 7 RMS(Cart)= 0.00073847 RMS(Int)= 0.01650059 Iteration 8 RMS(Cart)= 0.00047018 RMS(Int)= 0.01676071 Iteration 9 RMS(Cart)= 0.00029939 RMS(Int)= 0.01692770 Iteration 10 RMS(Cart)= 0.00019066 RMS(Int)= 0.01703458 Iteration 11 RMS(Cart)= 0.00012142 RMS(Int)= 0.01710286 Iteration 12 RMS(Cart)= 0.00007733 RMS(Int)= 0.01714643 Iteration 13 RMS(Cart)= 0.00004925 RMS(Int)= 0.01717421 Iteration 14 RMS(Cart)= 0.00003136 RMS(Int)= 0.01719191 Iteration 15 RMS(Cart)= 0.00001998 RMS(Int)= 0.01720320 Iteration 16 RMS(Cart)= 0.00001272 RMS(Int)= 0.01721039 Iteration 17 RMS(Cart)= 0.00000810 RMS(Int)= 0.01721497 Iteration 18 RMS(Cart)= 0.00000516 RMS(Int)= 0.01721788 Iteration 19 RMS(Cart)= 0.00000329 RMS(Int)= 0.01721974 Iteration 20 RMS(Cart)= 0.00000209 RMS(Int)= 0.01722092 Iteration 21 RMS(Cart)= 0.00000133 RMS(Int)= 0.01722168 Iteration 22 RMS(Cart)= 0.00000085 RMS(Int)= 0.01722216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.517562 -0.482073 0.778528 2 6 0 0.359919 0.677372 0.799654 3 6 0 1.693949 0.407757 1.508269 4 8 0 1.595621 -0.757603 2.326700 5 1 0 2.459307 -0.925433 2.716935 6 6 0 -1.609406 -0.362501 -0.173131 7 1 0 -2.203442 -1.278074 -0.166062 8 1 0 -2.267027 0.459255 0.125719 9 1 0 -1.284956 -0.165784 -1.209756 10 1 0 0.011304 -1.333469 0.631293 11 1 0 2.447442 0.168247 0.746036 12 1 0 2.027029 1.309558 2.034176 13 1 0 -0.205142 1.429486 1.362736 14 1 0 0.592764 1.131716 -0.179754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454212 0.000000 3 C 2.493010 1.534426 0.000000 4 O 2.634065 2.432690 1.427432 0.000000 5 H 3.579907 3.263797 1.955515 0.962498 0.000000 6 C 1.453297 2.430203 3.785836 4.083804 5.022329 7 H 2.089990 3.365590 4.564545 4.573580 5.493383 8 H 2.091145 2.720774 4.195644 4.609242 5.565069 9 H 2.154577 2.730248 4.073142 4.599401 5.478637 10 H 1.013041 2.047769 2.575315 2.390834 3.241776 11 H 3.035658 2.149380 1.098233 2.020221 2.254045 12 H 3.355822 2.168631 1.095795 2.131863 2.376596 13 H 2.023107 1.096372 2.161402 2.992546 3.805099 14 H 2.180698 1.104485 2.141530 3.295082 4.013309 6 7 8 9 10 6 C 0.000000 7 H 1.091423 0.000000 8 H 1.094102 1.762808 0.000000 9 H 1.103883 1.780478 1.771618 0.000000 10 H 2.053430 2.354558 2.942832 2.536383 0.000000 11 H 4.193396 4.955249 4.764000 4.226996 2.864103 12 H 4.570738 5.425291 4.775369 4.865077 3.607884 13 H 2.746281 3.696120 2.592861 3.213814 2.866318 14 H 2.661256 3.691348 2.953629 2.504046 2.659518 11 12 13 14 11 H 0.000000 12 H 1.771622 0.000000 13 H 3.001207 2.334053 0.000000 14 H 2.285867 2.643905 1.761987 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4648481 2.6844781 2.3276886 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.5537473095 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.38D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.010834 0.020768 -0.010179 Rot= 0.999973 -0.006565 -0.002897 -0.001360 Ang= -0.84 deg. 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) = -249.768370001 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004079067 -0.003428022 -0.009346896 2 6 -0.008252515 0.006200354 0.016472291 3 6 0.006923238 -0.011663347 -0.016199179 4 8 -0.002537021 0.005862577 0.010130936 5 1 -0.000035552 0.000051680 -0.000059690 6 6 -0.000095228 0.000216111 -0.000568572 7 1 0.000047440 0.000007316 0.000043219 8 1 -0.000055557 0.000124037 0.000006469 9 1 -0.000269845 -0.000132146 0.000231566 10 1 -0.000204936 -0.000352218 -0.000419231 11 1 0.000974185 0.005645984 -0.001705216 12 1 -0.001260551 -0.002899086 0.004358297 13 1 0.002963952 0.004658440 -0.001317660 14 1 -0.002276676 -0.004291679 -0.001626333 ------------------------------------------------------------------- Cartesian Forces: Max 0.016472291 RMS 0.005362005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010533487 RMS 0.002683059 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 39 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00169 0.00239 0.00349 0.01811 0.02013 Eigenvalues --- 0.04794 0.04957 0.05457 0.07075 0.07645 Eigenvalues --- 0.08797 0.10427 0.11583 0.12008 0.12856 Eigenvalues --- 0.14493 0.16128 0.16540 0.17398 0.20916 Eigenvalues --- 0.23513 0.25116 0.29947 0.31194 0.32145 Eigenvalues --- 0.33368 0.34264 0.34415 0.34729 0.35014 Eigenvalues --- 0.35871 0.37681 0.39041 0.45584 0.55021 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.94341793D-03 EMin= 1.69112120D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03686935 RMS(Int)= 0.00130517 Iteration 2 RMS(Cart)= 0.00141046 RMS(Int)= 0.00034011 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00034011 Iteration 1 RMS(Cart)= 0.00001347 RMS(Int)= 0.00001268 Iteration 2 RMS(Cart)= 0.00000857 RMS(Int)= 0.00001407 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00001614 Iteration 4 RMS(Cart)= 0.00000346 RMS(Int)= 0.00001777 Iteration 5 RMS(Cart)= 0.00000220 RMS(Int)= 0.00001890 Iteration 6 RMS(Cart)= 0.00000140 RMS(Int)= 0.00001965 Iteration 7 RMS(Cart)= 0.00000089 RMS(Int)= 0.00002014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74806 0.00087 0.00000 0.00097 0.00097 2.74903 R2 2.74633 0.00049 0.00000 0.00000 0.00000 2.74634 R3 1.91437 0.00025 0.00000 -0.00065 -0.00065 1.91372 R4 2.89964 0.00246 0.00000 0.01307 0.01307 2.91271 R5 2.07184 0.00099 0.00000 -0.00061 -0.00061 2.07123 R6 2.08717 -0.00080 0.00000 -0.00102 -0.00102 2.08616 R7 2.69745 0.00113 0.00000 0.00154 0.00154 2.69899 R8 2.07536 0.00062 0.00000 -0.00162 -0.00162 2.07374 R9 2.07075 -0.00068 0.00000 -0.00107 -0.00107 2.06968 R10 1.81886 -0.00007 0.00000 -0.00024 -0.00024 1.81862 R11 2.06249 -0.00003 0.00000 -0.00009 -0.00009 2.06240 R12 2.06755 0.00013 0.00000 0.00000 0.00000 2.06755 R13 2.08604 -0.00032 0.00000 -0.00021 -0.00021 2.08583 A1 1.97931 -0.00023 0.00000 -0.00198 -0.00198 1.97733 A2 1.93604 0.00039 0.00000 -0.00156 -0.00156 1.93448 A3 1.94571 -0.00018 0.00000 0.00213 0.00213 1.94784 A4 1.97275 0.00177 0.00000 0.00571 0.00505 1.97780 A5 1.81669 0.00581 0.00000 0.05144 0.05135 1.86804 A6 2.02897 -0.00695 0.00000 -0.05744 -0.05726 1.97171 A7 1.90863 -0.00205 0.00000 0.00346 0.00269 1.91132 A8 1.87393 0.00178 0.00000 0.00416 0.00356 1.87749 A9 1.85655 -0.00036 0.00000 -0.00412 -0.00345 1.85310 A10 1.92660 0.00181 0.00000 0.00355 0.00274 1.92934 A11 1.89050 -0.00077 0.00000 0.01342 0.01275 1.90325 A12 1.91909 0.00046 0.00000 -0.00575 -0.00641 1.91268 A13 1.84124 0.00617 0.00000 0.05444 0.05409 1.89533 A14 2.00164 -0.00701 0.00000 -0.05842 -0.05858 1.94306 A15 1.87972 -0.00027 0.00000 -0.00126 -0.00070 1.87902 A16 1.88915 -0.00010 0.00000 -0.00130 -0.00130 1.88785 A17 1.91309 -0.00015 0.00000 -0.00039 -0.00039 1.91270 A18 1.91187 -0.00002 0.00000 0.00088 0.00088 1.91275 A19 1.99191 0.00030 0.00000 -0.00041 -0.00041 1.99150 A20 1.87670 0.00003 0.00000 0.00014 0.00014 1.87684 A21 1.89183 -0.00009 0.00000 -0.00010 -0.00010 1.89173 A22 1.87478 -0.00009 0.00000 -0.00009 -0.00009 1.87469 D1 -2.87450 0.00118 0.00000 0.02355 0.02355 -2.85095 D2 1.33951 -0.00088 0.00000 -0.01549 -0.01607 1.32344 D3 -0.69561 -0.00071 0.00000 -0.01493 -0.01435 -0.70996 D4 -0.66925 0.00109 0.00000 0.02357 0.02357 -0.64568 D5 -2.73843 -0.00098 0.00000 -0.01547 -0.01605 -2.75447 D6 1.50964 -0.00081 0.00000 -0.01491 -0.01433 1.49531 D7 3.10307 0.00016 0.00000 -0.00199 -0.00199 3.10108 D8 -1.12488 0.00010 0.00000 -0.00153 -0.00154 -1.12641 D9 0.97763 0.00018 0.00000 -0.00129 -0.00129 0.97634 D10 0.90295 -0.00005 0.00000 -0.00004 -0.00004 0.90291 D11 2.95819 -0.00011 0.00000 0.00042 0.00042 2.95860 D12 -1.22250 -0.00003 0.00000 0.00066 0.00066 -1.22184 D13 -0.31416 -0.01053 0.00000 0.00000 -0.00000 -0.31416 D14 1.69366 -0.00261 0.00000 0.07456 0.07463 1.76830 D15 -2.53969 -0.00312 0.00000 0.07762 0.07756 -2.46212 D16 1.70077 -0.00360 0.00000 0.06923 0.06922 1.77000 D17 -2.57458 0.00433 0.00000 0.14378 0.14386 -2.43073 D18 -0.52475 0.00382 0.00000 0.14684 0.14679 -0.37796 D19 -2.57495 -0.00411 0.00000 0.06836 0.06844 -2.50651 D20 -0.56712 0.00382 0.00000 0.14292 0.14308 -0.42404 D21 1.48271 0.00331 0.00000 0.14598 0.14601 1.62872 D22 3.08799 0.00224 0.00000 0.01127 0.01118 3.09917 D23 1.04935 -0.00119 0.00000 -0.03659 -0.03743 1.01192 D24 -1.01602 -0.00107 0.00000 -0.03872 -0.03779 -1.05381 Item Value Threshold Converged? Maximum Force 0.003872 0.000450 NO RMS Force 0.001433 0.000300 NO Maximum Displacement 0.131425 0.001800 NO RMS Displacement 0.036697 0.001200 NO Predicted change in Energy=-1.651552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.531410 -0.480585 0.787842 2 6 0 0.352258 0.674814 0.807992 3 6 0 1.700269 0.399940 1.503006 4 8 0 1.614455 -0.769507 2.318426 5 1 0 2.481322 -0.930645 2.704087 6 6 0 -1.613359 -0.359851 -0.174908 7 1 0 -2.212035 -1.272346 -0.168908 8 1 0 -2.269734 0.466935 0.112595 9 1 0 -1.277439 -0.170600 -1.209150 10 1 0 -0.004615 -1.334672 0.651543 11 1 0 2.470801 0.237794 0.738664 12 1 0 1.995137 1.275231 2.091597 13 1 0 -0.176939 1.474477 1.338848 14 1 0 0.571090 1.067470 -0.200290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454724 0.000000 3 C 2.503433 1.541342 0.000000 4 O 2.651584 2.441437 1.428244 0.000000 5 H 3.598764 3.271939 1.955274 0.962371 0.000000 6 C 1.453299 2.429048 3.791149 4.099185 5.037939 7 H 2.089679 3.364723 4.571429 4.591482 5.513480 8 H 2.091775 2.720594 4.206977 4.634803 5.589418 9 H 2.154212 2.727545 4.067930 4.600602 5.478994 10 H 1.012697 2.046916 2.576916 2.391505 3.249009 11 H 3.087354 2.164259 1.097374 2.060008 2.286536 12 H 3.341572 2.169607 1.095227 2.092206 2.340386 13 H 2.061923 1.096047 2.169214 3.033831 3.835993 14 H 2.142052 1.103947 2.149850 3.287404 4.009595 6 7 8 9 10 6 C 0.000000 7 H 1.091374 0.000000 8 H 1.094103 1.762859 0.000000 9 H 1.103773 1.780286 1.771471 0.000000 10 H 2.054594 2.355786 2.943980 2.537188 0.000000 11 H 4.227547 5.003315 4.787185 4.243827 2.933926 12 H 4.564185 5.412978 4.770631 4.867763 3.589479 13 H 2.778403 3.736306 2.626524 3.226403 2.897137 14 H 2.609541 3.636139 2.920415 2.442883 2.612918 11 12 13 14 11 H 0.000000 12 H 1.770017 0.000000 13 H 2.983309 2.307432 0.000000 14 H 2.275719 2.706256 1.759019 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4863183 2.6652371 2.3148443 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.2388536903 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.42D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.005599 0.001960 0.002991 Rot= 0.999997 -0.001872 -0.001695 -0.000151 Ang= -0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.770031211 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001635151 -0.001003361 -0.003512637 2 6 -0.002727154 0.002286834 0.006532320 3 6 0.002232125 -0.003892856 -0.006052466 4 8 -0.001271310 0.002424031 0.003058640 5 1 0.000029280 -0.000097006 -0.000057107 6 6 0.000080424 -0.000054675 0.000110301 7 1 0.000003772 0.000002955 0.000005397 8 1 -0.000000829 0.000003734 -0.000007198 9 1 0.000007822 0.000017574 -0.000008410 10 1 -0.000012849 -0.000040275 -0.000003057 11 1 0.000097714 0.000742305 -0.000075867 12 1 -0.000352899 -0.000288503 0.000543653 13 1 0.000349141 0.000542133 -0.000317404 14 1 -0.000070387 -0.000642890 -0.000216166 ------------------------------------------------------------------- Cartesian Forces: Max 0.006532320 RMS 0.001871226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003671623 RMS 0.000809682 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 39 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.66D-03 DEPred=-1.65D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 1.9224D+00 1.0514D+00 Trust test= 1.01D+00 RLast= 3.50D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00239 0.00349 0.01786 0.02017 Eigenvalues --- 0.04785 0.05025 0.05349 0.07077 0.07642 Eigenvalues --- 0.08823 0.10428 0.11543 0.11996 0.12816 Eigenvalues --- 0.14496 0.16131 0.16544 0.17399 0.21008 Eigenvalues --- 0.23507 0.25160 0.29967 0.31199 0.32180 Eigenvalues --- 0.33375 0.34271 0.34418 0.34730 0.35009 Eigenvalues --- 0.35885 0.37698 0.39041 0.45586 0.55021 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.15246799D-05 EMin= 1.68934753D-03 Quartic linear search produced a step of 0.15731. Iteration 1 RMS(Cart)= 0.01798115 RMS(Int)= 0.00021077 Iteration 2 RMS(Cart)= 0.00026213 RMS(Int)= 0.00006575 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006575 Iteration 1 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74903 -0.00014 0.00015 -0.00046 -0.00031 2.74872 R2 2.74634 -0.00013 0.00000 -0.00118 -0.00118 2.74516 R3 1.91372 0.00003 -0.00010 -0.00040 -0.00050 1.91322 R4 2.91271 -0.00032 0.00206 -0.00199 0.00006 2.91278 R5 2.07123 0.00007 -0.00010 -0.00022 -0.00032 2.07091 R6 2.08616 -0.00005 -0.00016 0.00008 -0.00008 2.08607 R7 2.69899 -0.00011 0.00024 -0.00041 -0.00016 2.69883 R8 2.07374 0.00001 -0.00026 -0.00061 -0.00086 2.07287 R9 2.06968 -0.00003 -0.00017 0.00046 0.00029 2.06997 R10 1.81862 0.00002 -0.00004 0.00004 0.00000 1.81862 R11 2.06240 -0.00001 -0.00001 0.00002 0.00001 2.06240 R12 2.06755 0.00000 0.00000 0.00010 0.00010 2.06766 R13 2.08583 0.00001 -0.00003 0.00027 0.00023 2.08606 A1 1.97733 0.00001 -0.00031 0.00212 0.00181 1.97913 A2 1.93448 0.00002 -0.00025 0.00033 0.00008 1.93456 A3 1.94784 -0.00002 0.00034 0.00210 0.00243 1.95028 A4 1.97780 -0.00010 0.00079 -0.00188 -0.00123 1.97657 A5 1.86804 0.00165 0.00808 0.00246 0.01052 1.87856 A6 1.97171 -0.00155 -0.00901 -0.00071 -0.00971 1.96200 A7 1.91132 0.00007 0.00042 0.00290 0.00318 1.91450 A8 1.87749 0.00002 0.00056 -0.00309 -0.00266 1.87483 A9 1.85310 -0.00005 -0.00054 0.00070 0.00029 1.85340 A10 1.92934 -0.00024 0.00043 -0.00264 -0.00236 1.92698 A11 1.90325 0.00031 0.00201 0.00162 0.00351 1.90677 A12 1.91268 -0.00025 -0.00101 -0.00087 -0.00202 1.91067 A13 1.89533 0.00177 0.00851 0.00047 0.00893 1.90426 A14 1.94306 -0.00152 -0.00921 0.00044 -0.00882 1.93424 A15 1.87902 -0.00001 -0.00011 0.00113 0.00113 1.88014 A16 1.88785 0.00008 -0.00020 0.00135 0.00114 1.88899 A17 1.91270 -0.00000 -0.00006 0.00035 0.00029 1.91299 A18 1.91275 0.00001 0.00014 0.00063 0.00076 1.91351 A19 1.99150 -0.00001 -0.00006 -0.00047 -0.00054 1.99096 A20 1.87684 0.00000 0.00002 -0.00027 -0.00025 1.87659 A21 1.89173 0.00001 -0.00002 0.00014 0.00012 1.89185 A22 1.87469 -0.00001 -0.00001 -0.00039 -0.00040 1.87429 D1 -2.85095 0.00081 0.00370 0.02186 0.02556 -2.82539 D2 1.32344 -0.00035 -0.00253 0.01770 0.01506 1.33851 D3 -0.70996 -0.00046 -0.00226 0.01570 0.01356 -0.69640 D4 -0.64568 0.00081 0.00371 0.02664 0.03034 -0.61534 D5 -2.75447 -0.00035 -0.00252 0.02248 0.01984 -2.73463 D6 1.49531 -0.00047 -0.00225 0.02048 0.01834 1.51365 D7 3.10108 0.00001 -0.00031 -0.00132 -0.00163 3.09945 D8 -1.12641 0.00001 -0.00024 -0.00107 -0.00131 -1.12772 D9 0.97634 0.00000 -0.00020 -0.00143 -0.00163 0.97471 D10 0.90291 -0.00001 -0.00001 -0.00519 -0.00520 0.89771 D11 2.95860 -0.00001 0.00007 -0.00494 -0.00487 2.95373 D12 -1.22184 -0.00002 0.00010 -0.00530 -0.00520 -1.22703 D13 -0.31416 -0.00367 -0.00000 0.00000 0.00000 -0.31416 D14 1.76830 -0.00145 0.01174 -0.00000 0.01175 1.78005 D15 -2.46212 -0.00143 0.01220 0.00180 0.01399 -2.44813 D16 1.77000 -0.00160 0.01089 0.00391 0.01480 1.78480 D17 -2.43073 0.00062 0.02263 0.00391 0.02655 -2.40417 D18 -0.37796 0.00064 0.02309 0.00572 0.02880 -0.34917 D19 -2.50651 -0.00161 0.01077 0.00457 0.01535 -2.49116 D20 -0.42404 0.00061 0.02251 0.00457 0.02710 -0.39694 D21 1.62872 0.00063 0.02297 0.00638 0.02934 1.65806 D22 3.09917 0.00089 0.00176 -0.03240 -0.03066 3.06851 D23 1.01192 -0.00044 -0.00589 -0.03310 -0.03914 0.97278 D24 -1.05381 -0.00064 -0.00594 -0.03504 -0.04081 -1.09462 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.064106 0.001800 NO RMS Displacement 0.018013 0.001200 NO Predicted change in Energy=-4.099114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.538902 -0.471096 0.799440 2 6 0 0.346835 0.682560 0.816392 3 6 0 1.698835 0.401604 1.501225 4 8 0 1.612076 -0.770556 2.312487 5 1 0 2.486153 -0.953996 2.670952 6 6 0 -1.608386 -0.362910 -0.177685 7 1 0 -2.207123 -1.275336 -0.167829 8 1 0 -2.268739 0.467308 0.090367 9 1 0 -1.259091 -0.186590 -1.209912 10 1 0 -0.012044 -1.328098 0.685466 11 1 0 2.468412 0.251211 0.734177 12 1 0 1.991509 1.269850 2.101514 13 1 0 -0.172268 1.491948 1.342103 14 1 0 0.562533 1.062556 -0.197353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454558 0.000000 3 C 2.502314 1.541376 0.000000 4 O 2.646828 2.439402 1.428157 0.000000 5 H 3.589807 3.270229 1.955960 0.962372 0.000000 6 C 1.452677 2.429832 3.786942 4.091272 5.022884 7 H 2.089347 3.365226 4.566659 4.581817 5.494432 8 H 2.091823 2.722990 4.211471 4.640135 5.593615 9 H 2.153395 2.727696 4.055313 4.581693 5.447648 10 H 1.012434 2.046626 2.566016 2.365547 3.212958 11 H 3.093530 2.166544 1.096918 2.066007 2.281214 12 H 3.336056 2.168272 1.095380 2.086082 2.348281 13 H 2.069408 1.095878 2.171451 3.040470 3.849115 14 H 2.135145 1.103903 2.147838 3.280417 3.999246 6 7 8 9 10 6 C 0.000000 7 H 1.091377 0.000000 8 H 1.094157 1.762745 0.000000 9 H 1.103897 1.780468 1.771354 0.000000 10 H 2.055462 2.355688 2.944537 2.539808 0.000000 11 H 4.222430 5.000459 4.785582 4.226752 2.940961 12 H 4.562883 5.408918 4.778965 4.863451 3.573338 13 H 2.795119 3.752118 2.648004 3.242137 2.899914 14 H 2.597158 3.624583 2.907440 2.429806 2.612419 11 12 13 14 11 H 0.000000 12 H 1.770501 0.000000 13 H 2.980301 2.303902 0.000000 14 H 2.271212 2.714725 1.759043 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4378768 2.6734280 2.3207284 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.3328221264 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.46D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.004306 0.005523 0.002664 Rot= 1.000000 -0.000537 -0.000269 -0.000175 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.770070872 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000978228 -0.000716584 -0.002453054 2 6 -0.001721288 0.001511398 0.003995709 3 6 0.001320199 -0.002340915 -0.003688241 4 8 -0.000611050 0.001458496 0.002248896 5 1 -0.000005920 0.000012215 0.000005647 6 6 -0.000007282 0.000028882 0.000035487 7 1 0.000008028 -0.000001177 0.000002064 8 1 -0.000000566 -0.000017531 -0.000012083 9 1 -0.000000261 0.000007507 -0.000021139 10 1 0.000037351 0.000011681 0.000005588 11 1 0.000021224 0.000006886 0.000015332 12 1 0.000007007 -0.000013133 -0.000051351 13 1 -0.000001709 -0.000006966 -0.000018203 14 1 -0.000023961 0.000059242 -0.000064653 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995709 RMS 0.001166007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002537795 RMS 0.000550986 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 39 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.97D-05 DEPred=-4.10D-05 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.9224D+00 3.1854D-01 Trust test= 9.68D-01 RLast= 1.06D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00172 0.00241 0.00348 0.01740 0.02013 Eigenvalues --- 0.04788 0.05049 0.05319 0.07079 0.07637 Eigenvalues --- 0.08818 0.10436 0.11545 0.12061 0.12831 Eigenvalues --- 0.14495 0.16155 0.16543 0.17398 0.21031 Eigenvalues --- 0.23654 0.25161 0.30061 0.31202 0.32272 Eigenvalues --- 0.33371 0.34274 0.34419 0.34729 0.35018 Eigenvalues --- 0.35895 0.37765 0.39063 0.45586 0.55021 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.24454817D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93427 0.06573 Iteration 1 RMS(Cart)= 0.00239681 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74872 -0.00005 0.00002 -0.00027 -0.00025 2.74847 R2 2.74516 0.00000 0.00008 -0.00008 -0.00000 2.74516 R3 1.91322 0.00001 0.00003 0.00003 0.00007 1.91329 R4 2.91278 0.00015 -0.00000 0.00028 0.00028 2.91306 R5 2.07091 -0.00001 0.00002 -0.00004 -0.00002 2.07089 R6 2.08607 0.00007 0.00001 0.00029 0.00029 2.08637 R7 2.69883 0.00011 0.00001 0.00012 0.00013 2.69896 R8 2.07287 0.00000 0.00006 -0.00001 0.00005 2.07292 R9 2.06997 -0.00004 -0.00002 -0.00009 -0.00011 2.06986 R10 1.81862 -0.00001 -0.00000 -0.00004 -0.00004 1.81858 R11 2.06240 -0.00000 -0.00000 -0.00002 -0.00002 2.06238 R12 2.06766 -0.00002 -0.00001 -0.00006 -0.00006 2.06760 R13 2.08606 0.00002 -0.00002 0.00009 0.00007 2.08613 A1 1.97913 -0.00000 -0.00012 -0.00009 -0.00021 1.97893 A2 1.93456 -0.00003 -0.00001 -0.00039 -0.00039 1.93417 A3 1.95028 0.00003 -0.00016 0.00005 -0.00011 1.95017 A4 1.97657 0.00018 0.00008 0.00072 0.00080 1.97737 A5 1.87856 0.00090 -0.00069 0.00027 -0.00042 1.87815 A6 1.96200 -0.00102 0.00064 -0.00050 0.00014 1.96214 A7 1.91450 0.00004 -0.00021 0.00009 -0.00012 1.91438 A8 1.87483 -0.00008 0.00017 -0.00015 0.00002 1.87485 A9 1.85340 -0.00001 -0.00002 -0.00049 -0.00051 1.85289 A10 1.92698 0.00031 0.00016 0.00135 0.00151 1.92849 A11 1.90677 0.00019 -0.00023 0.00021 -0.00002 1.90675 A12 1.91067 -0.00032 0.00013 -0.00077 -0.00063 1.91004 A13 1.90426 0.00088 -0.00059 0.00026 -0.00033 1.90392 A14 1.93424 -0.00106 0.00058 -0.00057 0.00001 1.93425 A15 1.88014 0.00001 -0.00007 -0.00051 -0.00058 1.87956 A16 1.88899 -0.00001 -0.00008 -0.00016 -0.00024 1.88875 A17 1.91299 -0.00001 -0.00002 -0.00010 -0.00012 1.91287 A18 1.91351 0.00002 -0.00005 0.00015 0.00010 1.91362 A19 1.99096 0.00001 0.00004 -0.00002 0.00001 1.99097 A20 1.87659 -0.00000 0.00002 0.00000 0.00002 1.87661 A21 1.89185 -0.00000 -0.00001 -0.00000 -0.00001 1.89184 A22 1.87429 -0.00001 0.00003 -0.00003 -0.00000 1.87428 D1 -2.82539 0.00051 -0.00168 -0.00084 -0.00252 -2.82791 D2 1.33851 -0.00028 -0.00099 -0.00159 -0.00258 1.33593 D3 -0.69640 -0.00025 -0.00089 -0.00088 -0.00178 -0.69817 D4 -0.61534 0.00052 -0.00199 -0.00115 -0.00315 -0.61849 D5 -2.73463 -0.00027 -0.00130 -0.00191 -0.00321 -2.73784 D6 1.51365 -0.00024 -0.00121 -0.00120 -0.00241 1.51124 D7 3.09945 -0.00002 0.00011 -0.00166 -0.00156 3.09789 D8 -1.12772 -0.00002 0.00009 -0.00163 -0.00154 -1.12926 D9 0.97471 -0.00001 0.00011 -0.00157 -0.00146 0.97325 D10 0.89771 0.00001 0.00034 -0.00111 -0.00077 0.89694 D11 2.95373 0.00001 0.00032 -0.00107 -0.00075 2.95297 D12 -1.22703 0.00001 0.00034 -0.00101 -0.00067 -1.22771 D13 -0.31416 -0.00254 -0.00000 0.00000 0.00000 -0.31416 D14 1.78005 -0.00114 -0.00077 0.00128 0.00051 1.78056 D15 -2.44813 -0.00120 -0.00092 0.00034 -0.00058 -2.44871 D16 1.78480 -0.00125 -0.00097 0.00088 -0.00009 1.78471 D17 -2.40417 0.00015 -0.00175 0.00217 0.00042 -2.40375 D18 -0.34917 0.00009 -0.00189 0.00123 -0.00067 -0.34983 D19 -2.49116 -0.00129 -0.00101 0.00027 -0.00074 -2.49190 D20 -0.39694 0.00011 -0.00178 0.00155 -0.00023 -0.39718 D21 1.65806 0.00004 -0.00193 0.00061 -0.00132 1.65675 D22 3.06851 0.00064 0.00202 0.00128 0.00329 3.07180 D23 0.97278 -0.00035 0.00257 0.00003 0.00260 0.97539 D24 -1.09462 -0.00027 0.00268 0.00084 0.00352 -1.09110 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.007501 0.001800 NO RMS Displacement 0.002396 0.001200 NO Predicted change in Energy=-6.115130D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.538971 -0.472159 0.798309 2 6 0 0.347221 0.680977 0.815598 3 6 0 1.698978 0.400763 1.501550 4 8 0 1.614023 -0.770682 2.314158 5 1 0 2.487862 -0.950605 2.674922 6 6 0 -1.609405 -0.362091 -0.177560 7 1 0 -2.207634 -1.274851 -0.169274 8 1 0 -2.269923 0.467135 0.093012 9 1 0 -1.261144 -0.183194 -1.209733 10 1 0 -0.012323 -1.329036 0.682133 11 1 0 2.469184 0.250538 0.735064 12 1 0 1.990768 1.269994 2.100741 13 1 0 -0.172333 1.490548 1.340563 14 1 0 0.563497 1.061119 -0.198139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454428 0.000000 3 C 2.502990 1.541524 0.000000 4 O 2.649962 2.440857 1.428227 0.000000 5 H 3.593369 3.271313 1.955846 0.962349 0.000000 6 C 1.452675 2.429556 3.787711 4.094642 5.026987 7 H 2.089250 3.364896 4.567379 4.585486 5.499296 8 H 2.091868 2.723473 4.211954 4.642275 5.595780 9 H 2.153432 2.726829 4.056400 4.585797 5.452935 10 H 1.012469 2.046274 2.567528 2.370710 3.219525 11 H 3.094396 2.166677 1.096943 2.065848 2.281697 12 H 3.336316 2.167898 1.095324 2.086107 2.346880 13 H 2.068981 1.095869 2.171487 3.041729 3.849205 14 H 2.135248 1.104058 2.148099 3.281880 4.000586 6 7 8 9 10 6 C 0.000000 7 H 1.091364 0.000000 8 H 1.094125 1.762722 0.000000 9 H 1.103935 1.780481 1.771358 0.000000 10 H 2.055414 2.355254 2.944495 2.540013 0.000000 11 H 4.224108 5.001726 4.787304 4.229149 2.942062 12 H 4.562412 5.408862 4.777975 4.862708 3.574881 13 H 2.793233 3.750932 2.646440 3.238971 2.899860 14 H 2.597586 3.624466 2.909614 2.429187 2.611376 11 12 13 14 11 H 0.000000 12 H 1.770098 0.000000 13 H 2.980246 2.303372 0.000000 14 H 2.271465 2.713961 1.758823 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4506176 2.6700946 2.3184702 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.2955046918 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.45D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000478 -0.000872 0.000127 Rot= 1.000000 0.000063 -0.000006 0.000048 Ang= 0.01 deg. 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) = -249.770071290 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001100576 -0.000800182 -0.002413646 2 6 -0.001709015 0.001594275 0.004029920 3 6 0.001436180 -0.002304546 -0.003751948 4 8 -0.000835588 0.001540917 0.002141091 5 1 0.000009600 -0.000002174 -0.000000876 6 6 -0.000006323 -0.000017286 -0.000000874 7 1 -0.000003747 0.000000000 -0.000001709 8 1 -0.000000512 0.000002878 0.000001121 9 1 -0.000000148 -0.000001866 0.000003429 10 1 0.000002975 -0.000014290 -0.000003694 11 1 -0.000012961 -0.000004821 -0.000014581 12 1 0.000003806 0.000009025 0.000001696 13 1 0.000013096 -0.000000135 0.000013829 14 1 0.000002059 -0.000001797 -0.000003757 ------------------------------------------------------------------- Cartesian Forces: Max 0.004029920 RMS 0.001180084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002541756 RMS 0.000548819 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 39 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.17D-07 DEPred=-6.12D-07 R= 6.83D-01 Trust test= 6.83D-01 RLast= 9.44D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00170 0.00243 0.00349 0.01766 0.02018 Eigenvalues --- 0.04956 0.05061 0.05386 0.07081 0.07638 Eigenvalues --- 0.08827 0.10444 0.11492 0.12194 0.12930 Eigenvalues --- 0.14490 0.16157 0.16543 0.17399 0.21274 Eigenvalues --- 0.24916 0.26417 0.30928 0.31176 0.33279 Eigenvalues --- 0.33799 0.34363 0.34666 0.34805 0.35162 Eigenvalues --- 0.36163 0.37992 0.39131 0.45663 0.55017 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.42335180D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83351 0.15722 0.00927 Iteration 1 RMS(Cart)= 0.00040784 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74847 0.00002 0.00004 0.00000 0.00004 2.74851 R2 2.74516 0.00001 0.00001 0.00002 0.00003 2.74519 R3 1.91329 0.00001 -0.00001 0.00003 0.00002 1.91331 R4 2.91306 -0.00006 -0.00005 -0.00003 -0.00008 2.91298 R5 2.07089 0.00000 0.00001 -0.00000 0.00000 2.07090 R6 2.08637 0.00000 -0.00005 0.00003 -0.00001 2.08635 R7 2.69896 0.00001 -0.00002 0.00007 0.00005 2.69901 R8 2.07292 0.00000 0.00000 0.00001 0.00001 2.07293 R9 2.06986 0.00001 0.00001 -0.00000 0.00001 2.06987 R10 1.81858 0.00001 0.00001 0.00002 0.00002 1.81860 R11 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R12 2.06760 0.00000 0.00001 -0.00000 0.00001 2.06760 R13 2.08613 -0.00000 -0.00001 0.00000 -0.00001 2.08612 A1 1.97893 0.00002 0.00002 0.00005 0.00007 1.97900 A2 1.93417 0.00000 0.00006 -0.00004 0.00003 1.93420 A3 1.95017 -0.00001 -0.00000 -0.00001 -0.00001 1.95015 A4 1.97737 -0.00004 -0.00012 -0.00016 -0.00028 1.97709 A5 1.87815 0.00098 -0.00003 0.00010 0.00007 1.87822 A6 1.96214 -0.00095 0.00007 0.00000 0.00007 1.96221 A7 1.91438 0.00008 -0.00001 -0.00010 -0.00011 1.91427 A8 1.87485 -0.00005 0.00002 0.00013 0.00015 1.87501 A9 1.85289 -0.00002 0.00008 0.00004 0.00012 1.85300 A10 1.92849 -0.00010 -0.00023 -0.00014 -0.00037 1.92812 A11 1.90675 0.00024 -0.00003 -0.00007 -0.00010 1.90664 A12 1.91004 -0.00019 0.00012 0.00009 0.00022 1.91026 A13 1.90392 0.00103 -0.00003 0.00006 0.00003 1.90395 A14 1.93425 -0.00094 0.00008 0.00002 0.00010 1.93435 A15 1.87956 -0.00001 0.00009 0.00004 0.00013 1.87969 A16 1.88875 -0.00000 0.00003 -0.00003 0.00000 1.88876 A17 1.91287 0.00001 0.00002 0.00002 0.00004 1.91291 A18 1.91362 -0.00000 -0.00002 0.00000 -0.00002 1.91359 A19 1.99097 -0.00000 0.00000 -0.00000 -0.00000 1.99097 A20 1.87661 -0.00000 -0.00000 -0.00000 -0.00000 1.87660 A21 1.89184 -0.00000 0.00000 -0.00001 -0.00000 1.89184 A22 1.87428 0.00000 0.00000 -0.00001 -0.00001 1.87427 D1 -2.82791 0.00052 0.00018 -0.00039 -0.00021 -2.82811 D2 1.33593 -0.00024 0.00029 -0.00022 0.00007 1.33599 D3 -0.69817 -0.00029 0.00017 -0.00033 -0.00016 -0.69833 D4 -0.61849 0.00052 0.00024 -0.00039 -0.00014 -0.61863 D5 -2.73784 -0.00024 0.00035 -0.00022 0.00013 -2.73771 D6 1.51124 -0.00029 0.00023 -0.00033 -0.00010 1.51115 D7 3.09789 0.00000 0.00027 -0.00000 0.00027 3.09816 D8 -1.12926 0.00001 0.00027 0.00001 0.00028 -1.12898 D9 0.97325 0.00000 0.00026 -0.00001 0.00025 0.97349 D10 0.89694 -0.00000 0.00018 0.00001 0.00019 0.89713 D11 2.95297 -0.00000 0.00017 0.00002 0.00019 2.95317 D12 -1.22771 -0.00000 0.00016 0.00000 0.00016 -1.22754 D13 -0.31416 -0.00254 -0.00000 0.00000 0.00000 -0.31416 D14 1.78056 -0.00118 -0.00019 -0.00007 -0.00026 1.78030 D15 -2.44871 -0.00116 -0.00003 -0.00000 -0.00004 -2.44874 D16 1.78471 -0.00126 -0.00012 -0.00006 -0.00018 1.78453 D17 -2.40375 0.00010 -0.00032 -0.00012 -0.00044 -2.40419 D18 -0.34983 0.00012 -0.00016 -0.00006 -0.00021 -0.35005 D19 -2.49190 -0.00127 -0.00002 0.00000 -0.00001 -2.49191 D20 -0.39718 0.00009 -0.00021 -0.00006 -0.00027 -0.39745 D21 1.65675 0.00011 -0.00005 0.00000 -0.00005 1.65670 D22 3.07180 0.00061 -0.00026 -0.00052 -0.00078 3.07102 D23 0.97539 -0.00027 -0.00007 -0.00038 -0.00045 0.97494 D24 -1.09110 -0.00034 -0.00021 -0.00048 -0.00068 -1.09179 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001322 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-5.950579D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4544 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4527 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0125 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5415 -DE/DX = -0.0001 ! ! R5 R(2,13) 1.0959 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1041 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4282 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0969 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0953 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9623 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0914 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0941 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1039 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3841 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.8198 -DE/DX = 0.0 ! ! A3 A(6,1,10) 111.7363 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.2951 -DE/DX = 0.0 ! ! A5 A(1,2,13) 107.6098 -DE/DX = 0.001 ! ! A6 A(1,2,14) 112.4223 -DE/DX = -0.0009 ! ! A7 A(3,2,13) 109.6858 -DE/DX = 0.0001 ! ! A8 A(3,2,14) 107.421 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.1625 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.4943 -DE/DX = -0.0001 ! ! A11 A(2,3,11) 109.2485 -DE/DX = 0.0002 ! ! A12 A(2,3,12) 109.4371 -DE/DX = -0.0002 ! ! A13 A(4,3,11) 109.0868 -DE/DX = 0.001 ! ! A14 A(4,3,12) 110.8242 -DE/DX = -0.0009 ! ! A15 A(11,3,12) 107.6908 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.2177 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5996 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.6421 -DE/DX = 0.0 ! ! A19 A(1,6,9) 114.0743 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.5218 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3945 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.3886 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.0271 -DE/DX = 0.0005 ! ! D2 D(6,1,2,13) 76.5429 -DE/DX = -0.0002 ! ! D3 D(6,1,2,14) -40.0023 -DE/DX = -0.0003 ! ! D4 D(10,1,2,3) -35.4368 -DE/DX = 0.0005 ! ! D5 D(10,1,2,13) -156.8669 -DE/DX = -0.0002 ! ! D6 D(10,1,2,14) 86.5879 -DE/DX = -0.0003 ! ! D7 D(2,1,6,7) 177.4962 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -64.7018 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 55.7629 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 51.391 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 169.193 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -70.3423 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -18.0002 -DE/DX = -0.0025 ! ! D14 D(1,2,3,11) 102.0184 -DE/DX = -0.0012 ! ! D15 D(1,2,3,12) -140.3006 -DE/DX = -0.0012 ! ! D16 D(13,2,3,4) 102.2565 -DE/DX = -0.0013 ! ! D17 D(13,2,3,11) -137.7249 -DE/DX = 0.0001 ! ! D18 D(13,2,3,12) -20.0438 -DE/DX = 0.0001 ! ! D19 D(14,2,3,4) -142.7751 -DE/DX = -0.0013 ! ! D20 D(14,2,3,11) -22.7565 -DE/DX = 0.0001 ! ! D21 D(14,2,3,12) 94.9245 -DE/DX = 0.0001 ! ! D22 D(2,3,4,5) 176.0013 -DE/DX = 0.0006 ! ! D23 D(11,3,4,5) 55.8855 -DE/DX = -0.0003 ! ! D24 D(12,3,4,5) -62.5155 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01736693 RMS(Int)= 0.01630968 Iteration 2 RMS(Cart)= 0.00048648 RMS(Int)= 0.01630804 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.01630804 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.01630804 Iteration 1 RMS(Cart)= 0.01097983 RMS(Int)= 0.01037266 Iteration 2 RMS(Cart)= 0.00696396 RMS(Int)= 0.01150935 Iteration 3 RMS(Cart)= 0.00442249 RMS(Int)= 0.01319918 Iteration 4 RMS(Cart)= 0.00281082 RMS(Int)= 0.01453565 Iteration 5 RMS(Cart)= 0.00178743 RMS(Int)= 0.01546368 Iteration 6 RMS(Cart)= 0.00113703 RMS(Int)= 0.01607997 Iteration 7 RMS(Cart)= 0.00072345 RMS(Int)= 0.01648137 Iteration 8 RMS(Cart)= 0.00046037 RMS(Int)= 0.01674027 Iteration 9 RMS(Cart)= 0.00029298 RMS(Int)= 0.01690638 Iteration 10 RMS(Cart)= 0.00018646 RMS(Int)= 0.01701262 Iteration 11 RMS(Cart)= 0.00011868 RMS(Int)= 0.01708045 Iteration 12 RMS(Cart)= 0.00007554 RMS(Int)= 0.01712371 Iteration 13 RMS(Cart)= 0.00004808 RMS(Int)= 0.01715127 Iteration 14 RMS(Cart)= 0.00003060 RMS(Int)= 0.01716883 Iteration 15 RMS(Cart)= 0.00001948 RMS(Int)= 0.01718001 Iteration 16 RMS(Cart)= 0.00001240 RMS(Int)= 0.01718713 Iteration 17 RMS(Cart)= 0.00000789 RMS(Int)= 0.01719166 Iteration 18 RMS(Cart)= 0.00000502 RMS(Int)= 0.01719455 Iteration 19 RMS(Cart)= 0.00000320 RMS(Int)= 0.01719638 Iteration 20 RMS(Cart)= 0.00000203 RMS(Int)= 0.01719755 Iteration 21 RMS(Cart)= 0.00000130 RMS(Int)= 0.01719830 Iteration 22 RMS(Cart)= 0.00000082 RMS(Int)= 0.01719877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.542783 -0.453463 0.813745 2 6 0 0.361289 0.685662 0.787339 3 6 0 1.687102 0.422745 1.528709 4 8 0 1.622852 -0.812630 2.243480 5 1 0 2.493762 -0.993026 2.611064 6 6 0 -1.609360 -0.365973 -0.168660 7 1 0 -2.221934 -1.268244 -0.125312 8 1 0 -2.257290 0.483786 0.066665 9 1 0 -1.256194 -0.234170 -1.206333 10 1 0 -0.029338 -1.322468 0.733355 11 1 0 2.480143 0.289532 0.782558 12 1 0 1.952991 1.286762 2.147272 13 1 0 -0.191213 1.480468 1.301233 14 1 0 0.609772 1.079474 -0.213771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454527 0.000000 3 C 2.500259 1.541601 0.000000 4 O 2.619755 2.440649 1.428697 0.000000 5 H 3.569606 3.269772 1.956170 0.962365 0.000000 6 C 1.452708 2.429676 3.790751 4.057723 4.995565 7 H 2.089317 3.365073 4.569003 4.538848 5.459056 8 H 2.091913 2.723431 4.207080 4.634082 5.588151 9 H 2.153546 2.727098 4.071237 4.530422 5.404678 10 H 1.012550 2.046482 2.573814 2.295679 3.162334 11 H 3.113052 2.155570 1.096996 2.020892 2.233512 12 H 3.321982 2.178131 1.095374 2.127368 2.388508 13 H 2.025175 1.095930 2.167623 3.071963 3.878520 14 H 2.175791 1.104107 2.151318 3.262587 3.977985 6 7 8 9 10 6 C 0.000000 7 H 1.091430 0.000000 8 H 1.094204 1.762871 0.000000 9 H 1.104021 1.780609 1.771490 0.000000 10 H 2.055476 2.355361 2.944622 2.540070 0.000000 11 H 4.249533 5.035913 4.795154 4.264992 2.983028 12 H 4.559103 5.396545 4.764469 4.884544 3.568875 13 H 2.753374 3.703279 2.605035 3.219014 2.864461 14 H 2.648754 3.679424 2.941688 2.488507 2.659856 11 12 13 14 11 H 0.000000 12 H 1.770537 0.000000 13 H 2.970436 2.313205 0.000000 14 H 2.261629 2.724285 1.760002 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2807413 2.7047028 2.3314208 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.5538094581 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.57D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.010339 0.020557 -0.009844 Rot= 0.999972 -0.006573 -0.003103 -0.001474 Ang= -0.85 deg. 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) = -249.767490301 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003636238 -0.003592318 -0.007776308 2 6 -0.007492542 0.006124215 0.014615244 3 6 0.007155204 -0.009241953 -0.015301408 4 8 -0.002856350 0.004316495 0.009409562 5 1 -0.000128446 0.000012742 -0.000069584 6 6 -0.000130256 0.000152422 -0.000493869 7 1 0.000034082 0.000015048 0.000028499 8 1 -0.000058975 0.000112848 -0.000008637 9 1 -0.000242280 -0.000117458 0.000246449 10 1 -0.000137458 -0.000298739 -0.000605691 11 1 0.000651211 0.005944313 -0.001177534 12 1 -0.001348861 -0.003409728 0.004176267 13 1 0.003294877 0.004500233 -0.001529797 14 1 -0.002376444 -0.004518121 -0.001513193 ------------------------------------------------------------------- Cartesian Forces: Max 0.015301408 RMS 0.004905502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009386835 RMS 0.002477903 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 40 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00170 0.00243 0.00349 0.01768 0.02017 Eigenvalues --- 0.04905 0.05048 0.05489 0.07081 0.07639 Eigenvalues --- 0.08818 0.10452 0.11495 0.12172 0.12975 Eigenvalues --- 0.14487 0.16156 0.16539 0.17401 0.21235 Eigenvalues --- 0.24913 0.26376 0.30924 0.31167 0.33272 Eigenvalues --- 0.33789 0.34366 0.34664 0.34798 0.35172 Eigenvalues --- 0.36151 0.37978 0.39201 0.45655 0.55017 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.13561058D-03 EMin= 1.69575147D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03730787 RMS(Int)= 0.00139665 Iteration 2 RMS(Cart)= 0.00145848 RMS(Int)= 0.00036385 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00036385 Iteration 1 RMS(Cart)= 0.00001202 RMS(Int)= 0.00001148 Iteration 2 RMS(Cart)= 0.00000764 RMS(Int)= 0.00001274 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00001461 Iteration 4 RMS(Cart)= 0.00000309 RMS(Int)= 0.00001608 Iteration 5 RMS(Cart)= 0.00000196 RMS(Int)= 0.00001710 Iteration 6 RMS(Cart)= 0.00000125 RMS(Int)= 0.00001778 Iteration 7 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74866 0.00083 0.00000 0.00019 0.00019 2.74885 R2 2.74522 0.00046 0.00000 -0.00009 -0.00009 2.74513 R3 1.91344 0.00023 0.00000 -0.00020 -0.00020 1.91324 R4 2.91320 0.00197 0.00000 0.01186 0.01186 2.92507 R5 2.07101 0.00089 0.00000 -0.00099 -0.00099 2.07002 R6 2.08646 -0.00077 0.00000 0.00014 0.00014 2.08660 R7 2.69985 0.00107 0.00000 0.00195 0.00195 2.70180 R8 2.07302 0.00055 0.00000 -0.00176 -0.00176 2.07127 R9 2.06996 -0.00066 0.00000 -0.00114 -0.00114 2.06882 R10 1.81861 -0.00015 0.00000 -0.00027 -0.00027 1.81833 R11 2.06250 -0.00003 0.00000 -0.00017 -0.00017 2.06234 R12 2.06775 0.00012 0.00000 -0.00017 -0.00017 2.06758 R13 2.08630 -0.00032 0.00000 0.00005 0.00005 2.08634 A1 1.97894 -0.00008 0.00000 -0.00191 -0.00191 1.97703 A2 1.93426 0.00027 0.00000 -0.00422 -0.00422 1.93004 A3 1.95012 -0.00022 0.00000 0.00112 0.00110 1.95123 A4 1.97388 0.00139 0.00000 0.00372 0.00306 1.97694 A5 1.81946 0.00559 0.00000 0.05422 0.05422 1.87368 A6 2.02159 -0.00650 0.00000 -0.05926 -0.05907 1.96253 A7 1.90896 -0.00221 0.00000 0.00108 0.00035 1.90931 A8 1.87898 0.00204 0.00000 0.00674 0.00606 1.88504 A9 1.85454 -0.00032 0.00000 -0.00338 -0.00266 1.85188 A10 1.92772 0.00139 0.00000 0.00323 0.00236 1.93008 A11 1.89161 -0.00086 0.00000 0.01312 0.01240 1.90401 A12 1.92389 0.00069 0.00000 -0.00602 -0.00674 1.91715 A13 1.84190 0.00590 0.00000 0.05747 0.05712 1.89902 A14 1.99374 -0.00650 0.00000 -0.06063 -0.06082 1.93293 A15 1.88011 -0.00025 0.00000 -0.00108 -0.00047 1.87964 A16 1.88860 0.00001 0.00000 -0.00074 -0.00074 1.88786 A17 1.91286 -0.00011 0.00000 -0.00019 -0.00020 1.91266 A18 1.91355 0.00000 0.00000 0.00131 0.00131 1.91486 A19 1.99100 0.00023 0.00000 -0.00090 -0.00090 1.99009 A20 1.87666 0.00002 0.00000 0.00012 0.00012 1.87678 A21 1.89185 -0.00008 0.00000 -0.00008 -0.00008 1.89177 A22 1.87428 -0.00007 0.00000 -0.00021 -0.00021 1.87407 D1 -2.86079 0.00082 0.00000 0.01099 0.01095 -2.84984 D2 1.35051 -0.00073 0.00000 -0.02617 -0.02678 1.32373 D3 -0.68012 -0.00066 0.00000 -0.02712 -0.02648 -0.70660 D4 -0.65135 0.00069 0.00000 0.00751 0.00748 -0.64387 D5 -2.72324 -0.00086 0.00000 -0.02964 -0.03024 -2.75348 D6 1.52932 -0.00079 0.00000 -0.03059 -0.02995 1.49937 D7 3.09816 0.00011 0.00000 -0.00600 -0.00600 3.09216 D8 -1.12897 0.00007 0.00000 -0.00519 -0.00520 -1.13417 D9 0.97350 0.00013 0.00000 -0.00513 -0.00513 0.96837 D10 0.89712 -0.00002 0.00000 0.00034 0.00034 0.89746 D11 2.95317 -0.00006 0.00000 0.00115 0.00115 2.95432 D12 -1.22754 0.00001 0.00000 0.00122 0.00122 -1.22633 D13 -0.15708 -0.00939 0.00000 0.00000 0.00000 -0.15708 D14 1.85277 -0.00206 0.00000 0.07800 0.07808 1.93085 D15 -2.37675 -0.00248 0.00000 0.08102 0.08096 -2.29579 D16 1.86217 -0.00306 0.00000 0.07012 0.07010 1.93227 D17 -2.41116 0.00427 0.00000 0.14812 0.14818 -2.26299 D18 -0.35750 0.00385 0.00000 0.15113 0.15105 -0.20644 D19 -2.41305 -0.00348 0.00000 0.07031 0.07040 -2.34265 D20 -0.40320 0.00385 0.00000 0.14831 0.14848 -0.25471 D21 1.65047 0.00343 0.00000 0.15132 0.15136 1.80183 D22 3.03258 0.00197 0.00000 0.01165 0.01155 3.04413 D23 0.99171 -0.00102 0.00000 -0.03759 -0.03851 0.95320 D24 -1.07017 -0.00098 0.00000 -0.04043 -0.03942 -1.10958 Item Value Threshold Converged? Maximum Force 0.003867 0.000450 NO RMS Force 0.001438 0.000300 NO Maximum Displacement 0.135781 0.001800 NO RMS Displacement 0.037171 0.001200 NO Predicted change in Energy=-1.775530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.551084 -0.452979 0.818945 2 6 0 0.357020 0.683009 0.790186 3 6 0 1.693910 0.415917 1.523206 4 8 0 1.637230 -0.821452 2.237234 5 1 0 2.509136 -0.995810 2.604991 6 6 0 -1.614797 -0.362617 -0.166227 7 1 0 -2.227909 -1.264579 -0.126445 8 1 0 -2.263112 0.487171 0.067520 9 1 0 -1.257652 -0.229642 -1.202413 10 1 0 -0.037179 -1.321604 0.738733 11 1 0 2.502637 0.361384 0.785404 12 1 0 1.917875 1.245347 2.201741 13 1 0 -0.157310 1.524602 1.266737 14 1 0 0.591036 1.009709 -0.238268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454629 0.000000 3 C 2.508178 1.547879 0.000000 4 O 2.633634 2.448732 1.429731 0.000000 5 H 3.584629 3.277736 1.956483 0.962219 0.000000 6 C 1.452659 2.428193 3.795766 4.069746 5.008733 7 H 2.089068 3.363803 4.574503 4.552212 5.474721 8 H 2.092741 2.725012 4.216885 4.651109 5.604671 9 H 2.152907 2.722232 4.069086 4.534507 5.410363 10 H 1.012444 2.043652 2.575081 2.302021 3.173764 11 H 3.160620 2.169594 1.096068 2.062969 2.270003 12 H 3.300332 2.178298 1.094772 2.086069 2.352655 13 H 2.065527 1.095406 2.173010 3.109052 3.905551 14 H 2.135788 1.104180 2.161413 3.252042 3.973076 6 7 8 9 10 6 C 0.000000 7 H 1.091341 0.000000 8 H 1.094116 1.762808 0.000000 9 H 1.104046 1.780507 1.771300 0.000000 10 H 2.056086 2.356074 2.945671 2.539682 0.000000 11 H 4.287545 5.084613 4.821156 4.294240 3.047178 12 H 4.546713 5.376589 4.755038 4.883424 3.542862 13 H 2.781951 3.742709 2.636056 3.222550 2.897259 14 H 2.598878 3.623720 2.917656 2.425534 2.604651 11 12 13 14 11 H 0.000000 12 H 1.768997 0.000000 13 H 2.942800 2.293165 0.000000 14 H 2.263282 2.787413 1.757889 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2957751 2.6889526 2.3208831 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.2909012148 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.58D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.004008 0.000512 0.001646 Rot= 0.999998 -0.001146 -0.001485 0.000120 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.769262114 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001026925 -0.000813269 -0.001849226 2 6 -0.001521992 0.001432878 0.004206704 3 6 0.001421015 -0.002269005 -0.004090273 4 8 -0.001001122 0.001493119 0.001639974 5 1 0.000022674 -0.000114809 -0.000077117 6 6 0.000092048 -0.000047964 0.000018808 7 1 0.000000121 -0.000010687 0.000005113 8 1 0.000002065 0.000029499 0.000027250 9 1 -0.000000832 -0.000009507 0.000031491 10 1 -0.000142362 0.000008472 -0.000077172 11 1 0.000114723 0.000762872 -0.000042301 12 1 -0.000443063 -0.000276504 0.000557948 13 1 0.000323795 0.000577275 -0.000380112 14 1 0.000106005 -0.000762370 0.000028914 ------------------------------------------------------------------- Cartesian Forces: Max 0.004206704 RMS 0.001189613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002092186 RMS 0.000499378 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 40 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.77D-03 DEPred=-1.78D-03 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 1.9224D+00 1.0930D+00 Trust test= 9.98D-01 RLast= 3.64D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00243 0.00349 0.01740 0.02026 Eigenvalues --- 0.04952 0.05055 0.05399 0.07085 0.07633 Eigenvalues --- 0.08843 0.10453 0.11541 0.12190 0.12931 Eigenvalues --- 0.14489 0.16154 0.16543 0.17399 0.21266 Eigenvalues --- 0.24933 0.26416 0.30921 0.31169 0.33278 Eigenvalues --- 0.33819 0.34360 0.34672 0.34815 0.35166 Eigenvalues --- 0.36189 0.38095 0.39226 0.45662 0.55017 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.05250183D-05 EMin= 1.69395429D-03 Quartic linear search produced a step of 0.15674. Iteration 1 RMS(Cart)= 0.01402913 RMS(Int)= 0.00017931 Iteration 2 RMS(Cart)= 0.00020190 RMS(Int)= 0.00007074 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007074 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74885 0.00001 0.00003 -0.00022 -0.00019 2.74866 R2 2.74513 -0.00013 -0.00001 -0.00084 -0.00086 2.74427 R3 1.91324 -0.00007 -0.00003 -0.00059 -0.00062 1.91262 R4 2.92507 -0.00078 0.00186 -0.00318 -0.00132 2.92375 R5 2.07002 0.00013 -0.00015 -0.00011 -0.00027 2.06975 R6 2.08660 -0.00023 0.00002 -0.00038 -0.00036 2.08624 R7 2.70180 -0.00037 0.00031 -0.00144 -0.00113 2.70067 R8 2.07127 0.00007 -0.00028 -0.00034 -0.00062 2.07065 R9 2.06882 0.00005 -0.00018 0.00081 0.00063 2.06945 R10 1.81833 0.00001 -0.00004 -0.00001 -0.00006 1.81827 R11 2.06234 0.00001 -0.00003 0.00006 0.00003 2.06237 R12 2.06758 0.00003 -0.00003 0.00014 0.00011 2.06769 R13 2.08634 -0.00003 0.00001 0.00010 0.00011 2.08645 A1 1.97703 -0.00004 -0.00030 0.00083 0.00052 1.97755 A2 1.93004 0.00011 -0.00066 0.00099 0.00033 1.93037 A3 1.95123 -0.00008 0.00017 0.00083 0.00100 1.95223 A4 1.97694 0.00002 0.00048 0.00044 0.00077 1.97772 A5 1.87368 0.00099 0.00850 0.00140 0.00988 1.88356 A6 1.96253 -0.00087 -0.00926 0.00016 -0.00909 1.95343 A7 1.90931 0.00006 0.00005 0.00431 0.00421 1.91352 A8 1.88504 -0.00019 0.00095 -0.00640 -0.00559 1.87944 A9 1.85188 0.00002 -0.00042 0.00039 0.00013 1.85201 A10 1.93008 -0.00046 0.00037 -0.00201 -0.00181 1.92826 A11 1.90401 0.00024 0.00194 0.00247 0.00429 1.90830 A12 1.91715 -0.00015 -0.00106 -0.00260 -0.00380 1.91335 A13 1.89902 0.00122 0.00895 0.00057 0.00946 1.90849 A14 1.93293 -0.00080 -0.00953 0.00080 -0.00879 1.92414 A15 1.87964 0.00000 -0.00007 0.00093 0.00097 1.88061 A16 1.88786 0.00011 -0.00012 0.00187 0.00176 1.88962 A17 1.91266 0.00000 -0.00003 0.00014 0.00011 1.91277 A18 1.91486 -0.00004 0.00021 0.00019 0.00040 1.91526 A19 1.99009 -0.00001 -0.00014 -0.00028 -0.00042 1.98967 A20 1.87678 0.00002 0.00002 -0.00006 -0.00004 1.87674 A21 1.89177 0.00001 -0.00001 0.00006 0.00005 1.89182 A22 1.87407 0.00002 -0.00003 -0.00005 -0.00009 1.87398 D1 -2.84984 0.00056 0.00172 0.01448 0.01619 -2.83365 D2 1.32373 -0.00020 -0.00420 0.00784 0.00352 1.32725 D3 -0.70660 -0.00036 -0.00415 0.00641 0.00238 -0.70423 D4 -0.64387 0.00051 0.00117 0.01705 0.01822 -0.62565 D5 -2.75348 -0.00025 -0.00474 0.01040 0.00554 -2.74793 D6 1.49937 -0.00041 -0.00469 0.00898 0.00440 1.50377 D7 3.09216 0.00003 -0.00094 0.00033 -0.00061 3.09155 D8 -1.13417 0.00003 -0.00081 0.00046 -0.00036 -1.13453 D9 0.96837 0.00002 -0.00080 0.00034 -0.00046 0.96791 D10 0.89746 -0.00002 0.00005 -0.00235 -0.00230 0.89516 D11 2.95432 -0.00002 0.00018 -0.00222 -0.00204 2.95227 D12 -1.22633 -0.00003 0.00019 -0.00234 -0.00215 -1.22848 D13 -0.15708 -0.00209 0.00000 0.00000 -0.00000 -0.15709 D14 1.93085 -0.00073 0.01224 0.00102 0.01328 1.94412 D15 -2.29579 -0.00067 0.01269 0.00209 0.01476 -2.28103 D16 1.93227 -0.00078 0.01099 0.00507 0.01606 1.94832 D17 -2.26299 0.00059 0.02322 0.00609 0.02933 -2.23365 D18 -0.20644 0.00064 0.02368 0.00716 0.03082 -0.17562 D19 -2.34265 -0.00084 0.01103 0.00433 0.01537 -2.32727 D20 -0.25471 0.00053 0.02327 0.00535 0.02865 -0.22606 D21 1.80183 0.00059 0.02372 0.00642 0.03014 1.83197 D22 3.04413 0.00054 0.00181 -0.03409 -0.03230 3.01183 D23 0.95320 -0.00024 -0.00604 -0.03626 -0.04247 0.91073 D24 -1.10958 -0.00052 -0.00618 -0.03822 -0.04421 -1.15379 Item Value Threshold Converged? Maximum Force 0.000783 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.057266 0.001800 NO RMS Displacement 0.014050 0.001200 NO Predicted change in Energy=-4.767650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.556499 -0.447127 0.827172 2 6 0 0.353521 0.687143 0.796458 3 6 0 1.692712 0.417627 1.522887 4 8 0 1.635295 -0.820440 2.234442 5 1 0 2.514304 -1.013793 2.574687 6 6 0 -1.611635 -0.364277 -0.167174 7 1 0 -2.225849 -1.265403 -0.125003 8 1 0 -2.261310 0.488015 0.053601 9 1 0 -1.245374 -0.240392 -1.201363 10 1 0 -0.043593 -1.317118 0.760669 11 1 0 2.502976 0.375837 0.786429 12 1 0 1.909725 1.240862 2.211688 13 1 0 -0.153395 1.538625 1.262959 14 1 0 0.588922 0.998897 -0.236108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454527 0.000000 3 C 2.508141 1.547182 0.000000 4 O 2.631299 2.446130 1.429131 0.000000 5 H 3.578372 3.274793 1.957105 0.962189 0.000000 6 C 1.452205 2.428149 3.792939 4.064283 4.996303 7 H 2.088765 3.363729 4.572007 4.546801 5.460831 8 H 2.092674 2.725588 4.218774 4.653134 5.605158 9 H 2.152265 2.721778 4.060404 4.521003 5.384411 10 H 1.012116 2.043537 2.570034 2.288528 3.150477 11 H 3.168488 2.171905 1.095740 2.068983 2.264744 12 H 3.293699 2.175144 1.095106 2.079614 2.362362 13 H 2.072586 1.095266 2.175388 3.115827 3.918174 14 H 2.129211 1.103991 2.156454 3.241682 3.957093 6 7 8 9 10 6 C 0.000000 7 H 1.091359 0.000000 8 H 1.094176 1.762847 0.000000 9 H 1.104102 1.780598 1.771338 0.000000 10 H 2.056102 2.355701 2.945627 2.540312 0.000000 11 H 4.288024 5.087844 4.821623 4.287328 3.058067 12 H 4.542624 5.370704 4.756223 4.878287 3.530463 13 H 2.791554 3.752875 2.647571 3.229582 2.901658 14 H 2.589487 3.614184 2.910112 2.414993 2.599532 11 12 13 14 11 H 0.000000 12 H 1.769627 0.000000 13 H 2.938616 2.290244 0.000000 14 H 2.257740 2.791913 1.757710 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2710355 2.6943713 2.3252798 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.3745015398 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.60D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.003022 0.003493 0.002729 Rot= 1.000000 -0.000210 -0.000145 -0.000124 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.769308398 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000378322 -0.000270340 -0.000783136 2 6 -0.000518351 0.000557996 0.001283380 3 6 0.000413484 -0.000686413 -0.001229889 4 8 -0.000303336 0.000368546 0.000843906 5 1 0.000010752 0.000003865 -0.000000882 6 6 -0.000031153 -0.000000467 0.000012730 7 1 -0.000005150 -0.000001020 0.000000947 8 1 0.000002127 -0.000012142 -0.000004995 9 1 0.000007049 0.000007299 0.000003245 10 1 0.000054411 -0.000012835 -0.000021626 11 1 -0.000021003 0.000028063 -0.000016493 12 1 0.000045524 -0.000010811 -0.000014539 13 1 0.000033831 -0.000001575 0.000020256 14 1 -0.000066507 0.000029834 -0.000092904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283380 RMS 0.000383467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000872272 RMS 0.000191972 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 40 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.63D-05 DEPred=-4.77D-05 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.9224D+00 3.0521D-01 Trust test= 9.71D-01 RLast= 1.02D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00173 0.00241 0.00349 0.01746 0.02024 Eigenvalues --- 0.04954 0.05061 0.05374 0.07086 0.07631 Eigenvalues --- 0.08848 0.10456 0.11563 0.12170 0.12898 Eigenvalues --- 0.14490 0.16176 0.16544 0.17400 0.21327 Eigenvalues --- 0.24932 0.26399 0.30912 0.31193 0.33303 Eigenvalues --- 0.33831 0.34363 0.34664 0.34816 0.35163 Eigenvalues --- 0.36177 0.38216 0.39230 0.45665 0.55017 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.04650371D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94270 0.05730 Iteration 1 RMS(Cart)= 0.00391262 RMS(Int)= 0.00000687 Iteration 2 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74866 -0.00005 0.00001 -0.00017 -0.00016 2.74850 R2 2.74427 0.00001 0.00005 0.00015 0.00020 2.74447 R3 1.91262 0.00004 0.00004 0.00015 0.00018 1.91281 R4 2.92375 -0.00002 0.00008 -0.00016 -0.00009 2.92366 R5 2.06975 -0.00001 0.00002 -0.00003 -0.00002 2.06974 R6 2.08624 0.00008 0.00002 0.00025 0.00027 2.08651 R7 2.70067 0.00011 0.00006 0.00009 0.00016 2.70083 R8 2.07065 -0.00001 0.00004 0.00002 0.00005 2.07070 R9 2.06945 -0.00001 -0.00004 0.00002 -0.00002 2.06943 R10 1.81827 0.00001 0.00000 0.00003 0.00003 1.81831 R11 2.06237 0.00000 -0.00000 -0.00000 -0.00001 2.06236 R12 2.06769 -0.00001 -0.00001 -0.00006 -0.00006 2.06763 R13 2.08645 0.00000 -0.00001 -0.00001 -0.00002 2.08643 A1 1.97755 0.00004 -0.00003 -0.00020 -0.00023 1.97732 A2 1.93037 -0.00005 -0.00002 -0.00056 -0.00058 1.92978 A3 1.95223 0.00001 -0.00006 -0.00045 -0.00051 1.95172 A4 1.97772 -0.00008 -0.00004 -0.00029 -0.00033 1.97738 A5 1.88356 0.00038 -0.00057 0.00028 -0.00029 1.88327 A6 1.95343 -0.00036 0.00052 -0.00039 0.00014 1.95357 A7 1.91352 -0.00002 -0.00024 -0.00030 -0.00054 1.91298 A8 1.87944 0.00010 0.00032 0.00078 0.00110 1.88055 A9 1.85201 -0.00002 -0.00001 -0.00009 -0.00010 1.85191 A10 1.92826 0.00009 0.00010 0.00030 0.00040 1.92867 A11 1.90830 0.00001 -0.00025 -0.00023 -0.00047 1.90783 A12 1.91335 -0.00005 0.00022 0.00005 0.00027 1.91362 A13 1.90849 0.00034 -0.00054 0.00069 0.00015 1.90863 A14 1.92414 -0.00038 0.00050 -0.00055 -0.00004 1.92409 A15 1.88061 -0.00001 -0.00006 -0.00027 -0.00033 1.88027 A16 1.88962 -0.00001 -0.00010 -0.00020 -0.00030 1.88931 A17 1.91277 0.00001 -0.00001 0.00001 0.00000 1.91277 A18 1.91526 0.00001 -0.00002 -0.00006 -0.00008 1.91518 A19 1.98967 -0.00001 0.00002 -0.00010 -0.00008 1.98960 A20 1.87674 -0.00001 0.00000 0.00005 0.00005 1.87680 A21 1.89182 0.00001 -0.00000 0.00006 0.00006 1.89187 A22 1.87398 -0.00000 0.00000 0.00005 0.00006 1.87404 D1 -2.83365 0.00012 -0.00093 -0.00576 -0.00669 -2.84033 D2 1.32725 -0.00008 -0.00020 -0.00539 -0.00559 1.32166 D3 -0.70423 -0.00008 -0.00014 -0.00524 -0.00537 -0.70960 D4 -0.62565 0.00013 -0.00104 -0.00698 -0.00802 -0.63367 D5 -2.74793 -0.00007 -0.00032 -0.00662 -0.00693 -2.75487 D6 1.50377 -0.00008 -0.00025 -0.00646 -0.00671 1.49706 D7 3.09155 -0.00001 0.00004 -0.00115 -0.00112 3.09043 D8 -1.13453 -0.00001 0.00002 -0.00112 -0.00110 -1.13563 D9 0.96791 -0.00002 0.00003 -0.00117 -0.00114 0.96677 D10 0.89516 0.00001 0.00013 0.00015 0.00028 0.89544 D11 2.95227 0.00001 0.00012 0.00018 0.00029 2.95257 D12 -1.22848 0.00001 0.00012 0.00013 0.00025 -1.22822 D13 -0.15709 -0.00087 0.00000 0.00000 0.00000 -0.15708 D14 1.94412 -0.00039 -0.00076 0.00090 0.00014 1.94426 D15 -2.28103 -0.00042 -0.00085 0.00046 -0.00039 -2.28142 D16 1.94832 -0.00045 -0.00092 -0.00005 -0.00097 1.94736 D17 -2.23365 0.00004 -0.00168 0.00085 -0.00083 -2.23448 D18 -0.17562 0.00001 -0.00177 0.00041 -0.00135 -0.17697 D19 -2.32727 -0.00043 -0.00088 0.00012 -0.00076 -2.32804 D20 -0.22606 0.00005 -0.00164 0.00101 -0.00063 -0.22669 D21 1.83197 0.00002 -0.00173 0.00058 -0.00115 1.83082 D22 3.01183 0.00018 0.00185 -0.00155 0.00030 3.01213 D23 0.91073 -0.00011 0.00243 -0.00190 0.00054 0.91127 D24 -1.15379 -0.00008 0.00253 -0.00165 0.00088 -1.15291 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.014319 0.001800 NO RMS Displacement 0.003912 0.001200 NO Predicted change in Energy=-5.185820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.554453 -0.448953 0.824889 2 6 0 0.354984 0.685674 0.794158 3 6 0 1.692731 0.417508 1.523642 4 8 0 1.634707 -0.819562 2.237049 5 1 0 2.513258 -1.011516 2.579312 6 6 0 -1.612861 -0.363579 -0.165917 7 1 0 -2.226056 -1.265455 -0.125057 8 1 0 -2.262597 0.487274 0.060002 9 1 0 -1.249891 -0.235603 -1.200758 10 1 0 -0.040990 -1.318307 0.753092 11 1 0 2.504189 0.375095 0.788492 12 1 0 1.908611 1.241812 2.211503 13 1 0 -0.153092 1.537120 1.259440 14 1 0 0.591258 0.996946 -0.238505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454441 0.000000 3 C 2.507757 1.547135 0.000000 4 O 2.631343 2.446499 1.429215 0.000000 5 H 3.578453 3.274962 1.956990 0.962208 0.000000 6 C 1.452313 2.427981 3.793632 4.065570 4.998096 7 H 2.088859 3.363574 4.572468 4.547951 5.462527 8 H 2.092685 2.725817 4.218024 4.651487 5.603757 9 H 2.152300 2.721041 4.062996 4.525530 5.390015 10 H 1.012213 2.043141 2.571495 2.293215 3.154898 11 H 3.167913 2.171537 1.095769 2.069184 2.264908 12 H 3.293640 2.175296 1.095095 2.079648 2.361857 13 H 2.072296 1.095258 2.174948 3.115428 3.917529 14 H 2.129339 1.104132 2.157349 3.242970 3.958294 6 7 8 9 10 6 C 0.000000 7 H 1.091356 0.000000 8 H 1.094142 1.762851 0.000000 9 H 1.104093 1.780625 1.771339 0.000000 10 H 2.055934 2.355516 2.945511 2.539925 0.000000 11 H 4.290296 5.089322 4.823436 4.292224 3.057254 12 H 4.542044 5.370416 4.753657 4.878772 3.533003 13 H 2.788409 3.750792 2.644019 3.224607 2.902141 14 H 2.591223 3.615051 2.914337 2.415562 2.596806 11 12 13 14 11 H 0.000000 12 H 1.769427 0.000000 13 H 2.938238 2.290033 0.000000 14 H 2.258479 2.792475 1.757750 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2803471 2.6933748 2.3244284 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.3644083093 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.60D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.001011 -0.001514 -0.000158 Rot= 1.000000 0.000323 0.000140 0.000120 Ang= 0.04 deg. 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) = -249.769308807 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000383916 -0.000341798 -0.000838348 2 6 -0.000611218 0.000612656 0.001386181 3 6 0.000536414 -0.000718955 -0.001335677 4 8 -0.000317447 0.000438626 0.000772302 5 1 0.000002057 0.000003102 -0.000003436 6 6 0.000015277 -0.000005089 0.000018473 7 1 0.000000221 0.000000240 0.000001749 8 1 -0.000001167 0.000003738 -0.000000813 9 1 -0.000001008 0.000000681 -0.000003904 10 1 -0.000011331 0.000000343 0.000019970 11 1 0.000003334 -0.000003582 0.000007259 12 1 0.000004831 0.000005054 -0.000009623 13 1 -0.000009210 -0.000005426 -0.000005347 14 1 0.000005331 0.000010408 -0.000008787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386181 RMS 0.000411661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000869094 RMS 0.000187593 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 40 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.09D-07 DEPred=-5.19D-07 R= 7.89D-01 Trust test= 7.89D-01 RLast= 1.66D-02 DXMaxT set to 1.14D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00217 0.00240 0.00354 0.01739 0.02076 Eigenvalues --- 0.04954 0.05091 0.05356 0.07080 0.07631 Eigenvalues --- 0.08730 0.10363 0.11711 0.12244 0.12878 Eigenvalues --- 0.14491 0.16036 0.16550 0.17413 0.21088 Eigenvalues --- 0.24877 0.26272 0.30873 0.31164 0.33080 Eigenvalues --- 0.33819 0.34379 0.34533 0.34753 0.35167 Eigenvalues --- 0.36089 0.37943 0.39245 0.45678 0.55016 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.65883098D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70630 0.29229 0.00142 Iteration 1 RMS(Cart)= 0.00111042 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74850 0.00000 0.00005 -0.00003 0.00001 2.74851 R2 2.74447 -0.00002 -0.00006 -0.00005 -0.00011 2.74436 R3 1.91281 -0.00001 -0.00005 0.00001 -0.00004 1.91276 R4 2.92366 -0.00002 0.00003 -0.00012 -0.00009 2.92357 R5 2.06974 -0.00000 0.00000 0.00000 0.00001 2.06975 R6 2.08651 0.00001 -0.00008 0.00010 0.00003 2.08653 R7 2.70083 0.00002 -0.00005 0.00014 0.00010 2.70092 R8 2.07070 -0.00000 -0.00002 -0.00000 -0.00002 2.07068 R9 2.06943 -0.00000 0.00000 -0.00002 -0.00001 2.06942 R10 1.81831 -0.00000 -0.00001 0.00000 -0.00001 1.81830 R11 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06237 R12 2.06763 0.00000 0.00002 -0.00000 0.00002 2.06765 R13 2.08643 0.00000 0.00000 0.00002 0.00002 2.08645 A1 1.97732 -0.00002 0.00007 0.00006 0.00012 1.97744 A2 1.92978 0.00001 0.00017 0.00000 0.00018 1.92996 A3 1.95172 0.00001 0.00015 0.00013 0.00027 1.95200 A4 1.97738 -0.00000 0.00010 -0.00017 -0.00008 1.97731 A5 1.88327 0.00032 0.00007 -0.00001 0.00006 1.88333 A6 1.95357 -0.00032 -0.00003 0.00001 -0.00002 1.95355 A7 1.91298 0.00004 0.00015 -0.00004 0.00011 1.91310 A8 1.88055 -0.00003 -0.00032 0.00030 -0.00002 1.88053 A9 1.85191 -0.00001 0.00003 -0.00008 -0.00005 1.85186 A10 1.92867 0.00001 -0.00012 0.00018 0.00007 1.92873 A11 1.90783 0.00008 0.00013 -0.00012 0.00001 1.90784 A12 1.91362 -0.00008 -0.00007 0.00016 0.00009 1.91371 A13 1.90863 0.00033 -0.00006 -0.00006 -0.00012 1.90852 A14 1.92409 -0.00033 0.00003 -0.00002 0.00001 1.92410 A15 1.88027 -0.00000 0.00010 -0.00016 -0.00006 1.88021 A16 1.88931 -0.00001 0.00009 -0.00013 -0.00005 1.88927 A17 1.91277 0.00000 -0.00000 0.00004 0.00003 1.91281 A18 1.91518 -0.00000 0.00002 0.00000 0.00003 1.91521 A19 1.98960 0.00000 0.00002 -0.00001 0.00001 1.98961 A20 1.87680 0.00000 -0.00001 -0.00001 -0.00002 1.87677 A21 1.89187 -0.00000 -0.00002 0.00001 -0.00000 1.89187 A22 1.87404 -0.00000 -0.00002 -0.00004 -0.00005 1.87399 D1 -2.84033 0.00019 0.00194 -0.00022 0.00172 -2.83861 D2 1.32166 -0.00009 0.00164 -0.00005 0.00159 1.32325 D3 -0.70960 -0.00010 0.00157 0.00005 0.00162 -0.70797 D4 -0.63367 0.00020 0.00233 0.00000 0.00233 -0.63134 D5 -2.75487 -0.00008 0.00203 0.00017 0.00220 -2.75267 D6 1.49706 -0.00009 0.00197 0.00027 0.00223 1.49930 D7 3.09043 0.00001 0.00033 -0.00005 0.00028 3.09071 D8 -1.13563 0.00001 0.00032 -0.00003 0.00029 -1.13534 D9 0.96677 0.00000 0.00034 -0.00009 0.00025 0.96702 D10 0.89544 -0.00000 -0.00008 -0.00021 -0.00029 0.89516 D11 2.95257 -0.00000 -0.00008 -0.00019 -0.00027 2.95229 D12 -1.22822 -0.00001 -0.00007 -0.00024 -0.00031 -1.22853 D13 -0.15708 -0.00087 -0.00000 0.00000 0.00000 -0.15708 D14 1.94426 -0.00040 -0.00006 -0.00004 -0.00010 1.94416 D15 -2.28142 -0.00040 0.00009 -0.00020 -0.00011 -2.28153 D16 1.94736 -0.00043 0.00026 -0.00016 0.00010 1.94746 D17 -2.23448 0.00004 0.00020 -0.00020 0.00001 -2.23448 D18 -0.17697 0.00003 0.00035 -0.00036 -0.00001 -0.17698 D19 -2.32804 -0.00043 0.00020 -0.00011 0.00009 -2.32794 D20 -0.22669 0.00003 0.00014 -0.00015 -0.00000 -0.22670 D21 1.83082 0.00003 0.00030 -0.00031 -0.00002 1.83080 D22 3.01213 0.00021 -0.00004 -0.00053 -0.00057 3.01156 D23 0.91127 -0.00011 -0.00010 -0.00045 -0.00055 0.91072 D24 -1.15291 -0.00011 -0.00020 -0.00021 -0.00041 -1.15332 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004241 0.001800 NO RMS Displacement 0.001111 0.001200 YES Predicted change in Energy=-4.033863D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.554934 -0.448371 0.825458 2 6 0 0.354614 0.686177 0.794711 3 6 0 1.692586 0.417514 1.523499 4 8 0 1.634743 -0.819848 2.236516 5 1 0 2.513556 -1.012244 2.577849 6 6 0 -1.612477 -0.363807 -0.166254 7 1 0 -2.225887 -1.265521 -0.125017 8 1 0 -2.262262 0.487394 0.058255 9 1 0 -1.248651 -0.236903 -1.200938 10 1 0 -0.041587 -1.317903 0.755336 11 1 0 2.503709 0.375144 0.787991 12 1 0 1.909036 1.241527 2.211519 13 1 0 -0.153166 1.537589 1.260388 14 1 0 0.590521 0.997709 -0.237971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454449 0.000000 3 C 2.507661 1.547088 0.000000 4 O 2.631305 2.446558 1.429267 0.000000 5 H 3.578332 3.274942 1.957002 0.962204 0.000000 6 C 1.452254 2.428038 3.793306 4.065184 4.997471 7 H 2.088832 3.363631 4.572160 4.547519 5.461864 8 H 2.092660 2.725789 4.218133 4.651920 5.604080 9 H 2.152264 2.721240 4.062227 4.524364 5.388375 10 H 1.012190 2.043248 2.570818 2.291732 3.153369 11 H 3.167788 2.171496 1.095759 2.069138 2.264627 12 H 3.293641 2.175313 1.095088 2.079694 2.362017 13 H 2.072347 1.095262 2.174993 3.115598 3.917749 14 H 2.129342 1.104145 2.157302 3.242993 3.958134 6 7 8 9 10 6 C 0.000000 7 H 1.091358 0.000000 8 H 1.094151 1.762845 0.000000 9 H 1.104104 1.780632 1.771322 0.000000 10 H 2.056046 2.355617 2.945576 2.540191 0.000000 11 H 4.289478 5.088658 4.822821 4.290762 3.057124 12 H 4.542242 5.370501 4.754471 4.878689 3.532150 13 H 2.789302 3.751393 2.645056 3.225994 2.901959 14 H 2.590766 3.614848 2.913167 2.415393 2.597745 11 12 13 14 11 H 0.000000 12 H 1.769375 0.000000 13 H 2.938268 2.290192 0.000000 14 H 2.258423 2.792478 1.757732 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2767908 2.6937718 2.3247030 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.3676412156 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.60D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000236 0.000390 0.000057 Rot= 1.000000 -0.000075 -0.000020 -0.000024 Ang= -0.01 deg. 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) = -249.769308846 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000380097 -0.000327879 -0.000817904 2 6 -0.000627613 0.000598092 0.001370740 3 6 0.000570237 -0.000725894 -0.001327518 4 8 -0.000325105 0.000461344 0.000768953 5 1 0.000001409 -0.000000551 -0.000000465 6 6 0.000000875 -0.000002698 0.000003802 7 1 0.000000544 -0.000000288 0.000001413 8 1 -0.000001464 0.000000208 0.000000061 9 1 -0.000000796 -0.000001133 -0.000000129 10 1 -0.000001436 -0.000000294 0.000001021 11 1 0.000002869 -0.000001354 0.000000558 12 1 -0.000003018 0.000003482 -0.000001836 13 1 -0.000000105 -0.000000568 0.000000858 14 1 0.000003505 -0.000002467 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370740 RMS 0.000410452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000878722 RMS 0.000189515 Search for a local minimum. Step number 5 out of a maximum of 69 on scan point 40 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.87D-08 DEPred=-4.03D-08 R= 9.60D-01 Trust test= 9.60D-01 RLast= 4.99D-03 DXMaxT set to 1.14D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00215 0.00261 0.00353 0.01732 0.02001 Eigenvalues --- 0.04949 0.05103 0.05351 0.07080 0.07631 Eigenvalues --- 0.08912 0.10352 0.11624 0.12183 0.12942 Eigenvalues --- 0.14477 0.16094 0.16552 0.17421 0.21165 Eigenvalues --- 0.24742 0.26116 0.30866 0.31169 0.33078 Eigenvalues --- 0.33829 0.34369 0.34445 0.34733 0.35130 Eigenvalues --- 0.36013 0.37998 0.39246 0.45670 0.55015 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.02748906D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.16466 -0.08301 -0.07637 -0.00528 Iteration 1 RMS(Cart)= 0.00011774 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74851 0.00000 -0.00001 0.00001 -0.00000 2.74851 R2 2.74436 -0.00000 -0.00001 -0.00000 -0.00001 2.74435 R3 1.91276 -0.00000 0.00000 -0.00001 -0.00000 1.91276 R4 2.92357 -0.00000 -0.00003 0.00001 -0.00002 2.92355 R5 2.06975 -0.00000 -0.00000 -0.00000 -0.00000 2.06974 R6 2.08653 -0.00000 0.00002 -0.00002 0.00000 2.08653 R7 2.70092 0.00000 0.00002 -0.00002 0.00000 2.70093 R8 2.07068 0.00000 -0.00000 0.00000 0.00000 2.07069 R9 2.06942 0.00000 -0.00000 0.00001 0.00001 2.06942 R10 1.81830 0.00000 0.00000 -0.00000 0.00000 1.81830 R11 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R12 2.06765 0.00000 -0.00000 0.00001 0.00001 2.06765 R13 2.08645 0.00000 0.00000 0.00000 0.00000 2.08646 A1 1.97744 -0.00000 0.00000 -0.00000 0.00000 1.97744 A2 1.92996 0.00000 -0.00002 0.00005 0.00003 1.92999 A3 1.95200 -0.00000 0.00001 0.00000 0.00001 1.95201 A4 1.97731 0.00001 -0.00004 0.00007 0.00003 1.97734 A5 1.88333 0.00033 0.00004 -0.00006 -0.00002 1.88331 A6 1.95355 -0.00033 -0.00004 0.00007 0.00003 1.95357 A7 1.91310 0.00003 -0.00000 -0.00000 -0.00001 1.91309 A8 1.88053 -0.00003 0.00006 -0.00011 -0.00005 1.88048 A9 1.85186 -0.00000 -0.00002 0.00003 0.00002 1.85188 A10 1.92873 0.00000 0.00003 -0.00003 0.00001 1.92874 A11 1.90784 0.00009 -0.00001 0.00006 0.00004 1.90788 A12 1.91371 -0.00008 0.00002 -0.00006 -0.00004 1.91367 A13 1.90852 0.00034 0.00004 -0.00007 -0.00003 1.90849 A14 1.92410 -0.00034 -0.00005 0.00007 0.00002 1.92412 A15 1.88021 0.00000 -0.00003 0.00003 0.00000 1.88021 A16 1.88927 0.00000 -0.00002 0.00004 0.00001 1.88928 A17 1.91281 -0.00000 0.00001 -0.00001 0.00000 1.91281 A18 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A19 1.98961 0.00000 -0.00001 0.00002 0.00001 1.98962 A20 1.87677 -0.00000 0.00000 -0.00000 -0.00000 1.87677 A21 1.89187 -0.00000 0.00000 -0.00001 -0.00001 1.89186 A22 1.87399 -0.00000 -0.00000 -0.00000 -0.00001 1.87398 D1 -2.83861 0.00018 -0.00018 -0.00003 -0.00021 -2.83882 D2 1.32325 -0.00009 -0.00018 -0.00003 -0.00021 1.32304 D3 -0.70797 -0.00010 -0.00016 -0.00007 -0.00023 -0.70821 D4 -0.63134 0.00018 -0.00018 0.00001 -0.00017 -0.63151 D5 -2.75267 -0.00009 -0.00017 0.00001 -0.00016 -2.75283 D6 1.49930 -0.00010 -0.00016 -0.00003 -0.00019 1.49911 D7 3.09071 0.00000 -0.00005 0.00013 0.00008 3.09079 D8 -1.13534 0.00000 -0.00004 0.00013 0.00008 -1.13526 D9 0.96702 0.00000 -0.00005 0.00013 0.00008 0.96710 D10 0.89516 -0.00000 -0.00004 0.00006 0.00003 0.89518 D11 2.95229 -0.00000 -0.00003 0.00006 0.00003 2.95232 D12 -1.22853 -0.00000 -0.00004 0.00007 0.00002 -1.22851 D13 -0.15708 -0.00088 0.00000 0.00000 0.00000 -0.15708 D14 1.94416 -0.00040 0.00007 -0.00007 0.00000 1.94416 D15 -2.28153 -0.00040 0.00003 -0.00003 0.00000 -2.28153 D16 1.94746 -0.00043 0.00002 -0.00003 -0.00001 1.94745 D17 -2.23448 0.00004 0.00009 -0.00010 -0.00001 -2.23449 D18 -0.17698 0.00004 0.00005 -0.00006 -0.00001 -0.17699 D19 -2.32794 -0.00044 0.00003 -0.00005 -0.00002 -2.32796 D20 -0.22670 0.00003 0.00010 -0.00012 -0.00002 -0.22671 D21 1.83080 0.00004 0.00006 -0.00008 -0.00002 1.83078 D22 3.01156 0.00022 -0.00024 -0.00012 -0.00036 3.01120 D23 0.91072 -0.00011 -0.00027 -0.00013 -0.00040 0.91032 D24 -1.15332 -0.00011 -0.00023 -0.00017 -0.00039 -1.15372 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-1.039488D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4544 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4523 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0122 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5471 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0953 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1041 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4293 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0958 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0951 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9622 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0914 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0942 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1041 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.2991 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.5785 -DE/DX = 0.0 ! ! A3 A(6,1,10) 111.8413 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.2914 -DE/DX = 0.0 ! ! A5 A(1,2,13) 107.9068 -DE/DX = 0.0003 ! ! A6 A(1,2,14) 111.93 -DE/DX = -0.0003 ! ! A7 A(3,2,13) 109.6124 -DE/DX = 0.0 ! ! A8 A(3,2,14) 107.7463 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.1039 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.5083 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.3112 -DE/DX = 0.0001 ! ! A12 A(2,3,12) 109.6475 -DE/DX = -0.0001 ! ! A13 A(4,3,11) 109.35 -DE/DX = 0.0003 ! ! A14 A(4,3,12) 110.2429 -DE/DX = -0.0003 ! ! A15 A(11,3,12) 107.7283 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.2469 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5959 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.7333 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.9961 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.5313 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3962 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.3715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.6403 -DE/DX = 0.0002 ! ! D2 D(6,1,2,13) 75.8165 -DE/DX = -0.0001 ! ! D3 D(6,1,2,14) -40.5639 -DE/DX = -0.0001 ! ! D4 D(10,1,2,3) -36.1731 -DE/DX = 0.0002 ! ! D5 D(10,1,2,13) -157.7163 -DE/DX = -0.0001 ! ! D6 D(10,1,2,14) 85.9033 -DE/DX = -0.0001 ! ! D7 D(2,1,6,7) 177.0846 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.05 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 55.4061 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 51.2886 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 169.154 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -70.3899 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -9.0002 -DE/DX = -0.0009 ! ! D14 D(1,2,3,11) 111.3924 -DE/DX = -0.0004 ! ! D15 D(1,2,3,12) -130.7219 -DE/DX = -0.0004 ! ! D16 D(13,2,3,4) 111.5812 -DE/DX = -0.0004 ! ! D17 D(13,2,3,11) -128.0262 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) -10.1405 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) -133.3813 -DE/DX = -0.0004 ! ! D20 D(14,2,3,11) -12.9887 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) 104.897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 172.5498 -DE/DX = 0.0002 ! ! D23 D(11,3,4,5) 52.1804 -DE/DX = -0.0001 ! ! D24 D(12,3,4,5) -66.0805 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01709650 RMS(Int)= 0.01630616 Iteration 2 RMS(Cart)= 0.00049799 RMS(Int)= 0.01630453 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.01630453 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.01630453 Iteration 1 RMS(Cart)= 0.01082994 RMS(Int)= 0.01036568 Iteration 2 RMS(Cart)= 0.00687618 RMS(Int)= 0.01150267 Iteration 3 RMS(Cart)= 0.00436902 RMS(Int)= 0.01319104 Iteration 4 RMS(Cart)= 0.00277727 RMS(Int)= 0.01452535 Iteration 5 RMS(Cart)= 0.00176594 RMS(Int)= 0.01545127 Iteration 6 RMS(Cart)= 0.00112308 RMS(Int)= 0.01606579 Iteration 7 RMS(Cart)= 0.00071433 RMS(Int)= 0.01646581 Iteration 8 RMS(Cart)= 0.00045438 RMS(Int)= 0.01672368 Iteration 9 RMS(Cart)= 0.00028904 RMS(Int)= 0.01688904 Iteration 10 RMS(Cart)= 0.00018387 RMS(Int)= 0.01699474 Iteration 11 RMS(Cart)= 0.00011697 RMS(Int)= 0.01706219 Iteration 12 RMS(Cart)= 0.00007441 RMS(Int)= 0.01710518 Iteration 13 RMS(Cart)= 0.00004734 RMS(Int)= 0.01713256 Iteration 14 RMS(Cart)= 0.00003011 RMS(Int)= 0.01714999 Iteration 15 RMS(Cart)= 0.00001916 RMS(Int)= 0.01716108 Iteration 16 RMS(Cart)= 0.00001219 RMS(Int)= 0.01716814 Iteration 17 RMS(Cart)= 0.00000775 RMS(Int)= 0.01717264 Iteration 18 RMS(Cart)= 0.00000493 RMS(Int)= 0.01717550 Iteration 19 RMS(Cart)= 0.00000314 RMS(Int)= 0.01717731 Iteration 20 RMS(Cart)= 0.00000200 RMS(Int)= 0.01717847 Iteration 21 RMS(Cart)= 0.00000127 RMS(Int)= 0.01717921 Iteration 22 RMS(Cart)= 0.00000081 RMS(Int)= 0.01717968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.562089 -0.430626 0.839307 2 6 0 0.368597 0.684911 0.768336 3 6 0 1.678495 0.434491 1.552738 4 8 0 1.654814 -0.856012 2.167617 5 1 0 2.533245 -1.040616 2.514208 6 6 0 -1.614271 -0.365205 -0.159543 7 1 0 -2.244609 -1.253145 -0.085823 8 1 0 -2.248833 0.506111 0.028840 9 1 0 -1.244384 -0.285566 -1.196894 10 1 0 -0.064829 -1.311680 0.805320 11 1 0 2.510439 0.410171 0.839938 12 1 0 1.865330 1.252847 2.256097 13 1 0 -0.171190 1.522631 1.222835 14 1 0 0.639086 1.010143 -0.251633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454523 0.000000 3 C 2.505520 1.547201 0.000000 4 O 2.619164 2.446791 1.429698 0.000000 5 H 3.571901 3.272799 1.957284 0.962209 0.000000 6 C 1.452263 2.428059 3.796542 4.042707 4.980664 7 H 2.088845 3.363702 4.574248 4.521195 5.443640 8 H 2.092710 2.725759 4.213230 4.654912 5.606932 9 H 2.152366 2.721334 4.077031 4.477800 5.349099 10 H 1.012264 2.043428 2.578163 2.240682 3.121500 11 H 3.185493 2.160577 1.095812 2.024363 2.215509 12 H 3.276239 2.185451 1.095138 2.121186 2.402645 13 H 2.028573 1.095315 2.171226 3.144018 3.943584 14 H 2.169974 1.104209 2.160441 3.219785 3.929800 6 7 8 9 10 6 C 0.000000 7 H 1.091419 0.000000 8 H 1.094234 1.762994 0.000000 9 H 1.104199 1.780768 1.771466 0.000000 10 H 2.056099 2.355632 2.945701 2.540299 0.000000 11 H 4.314325 5.121926 4.828846 4.327982 3.098060 12 H 4.534428 5.353147 4.737576 4.894914 3.522366 13 H 2.749069 3.703591 2.602987 3.205684 2.866871 14 H 2.641530 3.669559 2.944960 2.473830 2.646414 11 12 13 14 11 H 0.000000 12 H 1.769682 0.000000 13 H 2.928364 2.299528 0.000000 14 H 2.247990 2.802016 1.758764 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1735207 2.7122989 2.3317092 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4980406330 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.77D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.009418 0.020056 -0.008963 Rot= 0.999971 -0.006643 -0.003307 -0.001665 Ang= -0.87 deg. 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) = -249.767486513 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003215247 -0.003238756 -0.005512954 2 6 -0.006039118 0.005435627 0.011716436 3 6 0.006602323 -0.006456980 -0.013077000 4 8 -0.003000459 0.002752874 0.007655466 5 1 -0.000222818 0.000005241 -0.000057880 6 6 -0.000170309 0.000059436 -0.000493460 7 1 0.000020631 0.000024829 0.000013132 8 1 -0.000043457 0.000096318 -0.000000559 9 1 -0.000226476 -0.000110393 0.000276736 10 1 -0.000100181 -0.000359220 -0.000748108 11 1 0.000257131 0.006101357 -0.000718981 12 1 -0.001444579 -0.003873524 0.003911430 13 1 0.003585832 0.004295526 -0.001645775 14 1 -0.002433765 -0.004732335 -0.001318485 ------------------------------------------------------------------- Cartesian Forces: Max 0.013077000 RMS 0.004144547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007559663 RMS 0.002153524 Search for a local minimum. Step number 1 out of a maximum of 69 on scan point 41 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00214 0.00261 0.00353 0.01735 0.02000 Eigenvalues --- 0.04898 0.05084 0.05461 0.07080 0.07632 Eigenvalues --- 0.08916 0.10352 0.11621 0.12158 0.13000 Eigenvalues --- 0.14474 0.16090 0.16551 0.17424 0.21137 Eigenvalues --- 0.24733 0.26081 0.30857 0.31159 0.33073 Eigenvalues --- 0.33820 0.34373 0.34443 0.34731 0.35140 Eigenvalues --- 0.36008 0.37983 0.39322 0.45663 0.55014 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.30381397D-03 EMin= 2.14486799D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03816326 RMS(Int)= 0.00150192 Iteration 2 RMS(Cart)= 0.00155928 RMS(Int)= 0.00039231 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00039231 Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000996 Iteration 2 RMS(Cart)= 0.00000661 RMS(Int)= 0.00001106 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00001268 Iteration 4 RMS(Cart)= 0.00000267 RMS(Int)= 0.00001396 Iteration 5 RMS(Cart)= 0.00000170 RMS(Int)= 0.00001485 Iteration 6 RMS(Cart)= 0.00000108 RMS(Int)= 0.00001543 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74865 0.00066 0.00000 -0.00032 -0.00032 2.74833 R2 2.74438 0.00045 0.00000 0.00008 0.00008 2.74446 R3 1.91290 0.00029 0.00000 0.00001 0.00001 1.91291 R4 2.92379 0.00094 0.00000 0.00732 0.00732 2.93110 R5 2.06985 0.00084 0.00000 -0.00082 -0.00082 2.06902 R6 2.08665 -0.00077 0.00000 0.00058 0.00058 2.08724 R7 2.70174 0.00083 0.00000 0.00152 0.00152 2.70326 R8 2.07078 0.00053 0.00000 -0.00179 -0.00179 2.06900 R9 2.06951 -0.00063 0.00000 -0.00100 -0.00100 2.06852 R10 1.81831 -0.00023 0.00000 -0.00037 -0.00037 1.81794 R11 2.06248 -0.00003 0.00000 -0.00006 -0.00006 2.06243 R12 2.06780 0.00010 0.00000 -0.00041 -0.00041 2.06739 R13 2.08663 -0.00034 0.00000 -0.00019 -0.00019 2.08645 A1 1.97738 0.00009 0.00000 -0.00176 -0.00177 1.97562 A2 1.93005 0.00020 0.00000 -0.00599 -0.00599 1.92405 A3 1.95198 -0.00030 0.00000 0.00004 0.00002 1.95200 A4 1.97452 0.00055 0.00000 -0.00155 -0.00222 1.97230 A5 1.82451 0.00521 0.00000 0.05789 0.05802 1.88253 A6 2.01275 -0.00561 0.00000 -0.06132 -0.06114 1.95161 A7 1.90779 -0.00227 0.00000 0.00025 -0.00039 1.90740 A8 1.88450 0.00240 0.00000 0.01086 0.00999 1.89449 A9 1.85328 -0.00030 0.00000 -0.00280 -0.00201 1.85127 A10 1.92849 0.00050 0.00000 0.00016 -0.00072 1.92777 A11 1.89291 -0.00095 0.00000 0.01079 0.01010 1.90301 A12 1.92741 0.00105 0.00000 -0.00317 -0.00401 1.92340 A13 1.84658 0.00548 0.00000 0.06194 0.06170 1.90828 A14 1.98353 -0.00554 0.00000 -0.06337 -0.06358 1.91995 A15 1.88056 -0.00024 0.00000 -0.00053 0.00012 1.88068 A16 1.88911 0.00009 0.00000 -0.00062 -0.00062 1.88849 A17 1.91275 -0.00006 0.00000 0.00017 0.00017 1.91292 A18 1.91518 -0.00001 0.00000 0.00086 0.00086 1.91604 A19 1.98963 0.00018 0.00000 -0.00174 -0.00174 1.98790 A20 1.87682 0.00001 0.00000 0.00022 0.00022 1.87705 A21 1.89188 -0.00008 0.00000 0.00037 0.00036 1.89225 A22 1.87399 -0.00004 0.00000 0.00021 0.00021 1.87420 D1 -2.87151 0.00039 0.00000 0.01190 0.01174 -2.85977 D2 1.33770 -0.00045 0.00000 -0.02408 -0.02469 1.31301 D3 -0.69010 -0.00056 0.00000 -0.02657 -0.02582 -0.71592 D4 -0.66423 0.00021 0.00000 0.00570 0.00555 -0.65868 D5 -2.73821 -0.00062 0.00000 -0.03027 -0.03087 -2.76908 D6 1.51717 -0.00074 0.00000 -0.03277 -0.03200 1.48517 D7 3.09079 0.00009 0.00000 -0.00797 -0.00797 3.08282 D8 -1.13525 0.00006 0.00000 -0.00709 -0.00709 -1.14234 D9 0.96711 0.00012 0.00000 -0.00736 -0.00737 0.95974 D10 0.89518 -0.00001 0.00000 0.00152 0.00152 0.89670 D11 2.95232 -0.00004 0.00000 0.00240 0.00240 2.95473 D12 -1.22851 0.00002 0.00000 0.00212 0.00213 -1.22638 D13 -0.00000 -0.00756 0.00000 0.00000 0.00000 -0.00000 D14 2.01661 -0.00126 0.00000 0.08063 0.08067 2.09728 D15 -2.20958 -0.00151 0.00000 0.08461 0.08454 -2.12504 D16 2.02514 -0.00223 0.00000 0.07110 0.07108 2.09622 D17 -2.24143 0.00407 0.00000 0.15172 0.15174 -2.08969 D18 -0.18443 0.00382 0.00000 0.15571 0.15562 -0.02882 D19 -2.24920 -0.00247 0.00000 0.07377 0.07390 -2.17530 D20 -0.23259 0.00383 0.00000 0.15440 0.15457 -0.07802 D21 1.82441 0.00358 0.00000 0.15838 0.15845 1.98285 D22 2.97279 0.00155 0.00000 0.01839 0.01822 2.99100 D23 0.92736 -0.00068 0.00000 -0.02950 -0.03048 0.89688 D24 -1.13246 -0.00086 0.00000 -0.03382 -0.03266 -1.16512 Item Value Threshold Converged? Maximum Force 0.003750 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.141041 0.001800 NO RMS Displacement 0.038135 0.001200 NO Predicted change in Energy=-1.886326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.565813 -0.426863 0.845888 2 6 0 0.365802 0.687313 0.769431 3 6 0 1.684364 0.429217 1.544419 4 8 0 1.660306 -0.864180 2.155061 5 1 0 2.536393 -1.046002 2.508438 6 6 0 -1.616851 -0.363313 -0.154345 7 1 0 -2.244316 -1.253456 -0.083200 8 1 0 -2.254536 0.505592 0.033353 9 1 0 -1.244014 -0.281230 -1.190343 10 1 0 -0.064540 -1.305577 0.810137 11 1 0 2.525754 0.484807 0.846059 12 1 0 1.831887 1.200615 2.306887 13 1 0 -0.131254 1.569796 1.185269 14 1 0 0.616618 0.941739 -0.275710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454352 0.000000 3 C 2.506814 1.551073 0.000000 4 O 2.619310 2.450070 1.430503 0.000000 5 H 3.573666 3.277193 1.957436 0.962010 0.000000 6 C 1.452303 2.426539 3.796305 4.040294 4.980554 7 H 2.088979 3.362481 4.573299 4.517457 5.441948 8 H 2.093197 2.727821 4.219490 4.658745 5.611283 9 H 2.151140 2.714829 4.069283 4.468404 5.343906 10 H 1.012270 2.039231 2.570476 2.231310 3.117124 11 H 3.223186 2.170777 1.094867 2.069360 2.259866 12 H 3.245330 2.185556 1.094611 2.077467 2.363100 13 H 2.071393 1.094880 2.174024 3.174023 3.963524 14 H 2.128191 1.104518 2.171550 3.203010 3.922771 6 7 8 9 10 6 C 0.000000 7 H 1.091388 0.000000 8 H 1.094015 1.762935 0.000000 9 H 1.104101 1.780898 1.771349 0.000000 10 H 2.056151 2.356308 2.946152 2.538182 0.000000 11 H 4.345261 5.161265 4.848928 4.352574 3.149030 12 H 4.516340 5.324510 4.727671 4.887499 3.481048 13 H 2.781811 3.747639 2.639653 3.210617 2.900508 14 H 2.589648 3.611217 2.920492 2.407106 2.587174 11 12 13 14 11 H 0.000000 12 H 1.768573 0.000000 13 H 2.889976 2.290905 0.000000 14 H 2.260963 2.865955 1.757335 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1501982 2.7126136 2.3317911 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4505276108 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.75D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.004880 0.002588 -0.000332 Rot= 0.999998 -0.001064 -0.001530 0.000258 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.769323490 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000194422 -0.000060582 0.000023059 2 6 -0.000185649 -0.000083625 0.001397175 3 6 -0.000068402 -0.000347651 -0.001323093 4 8 0.000127326 0.000386026 -0.000253185 5 1 0.000048061 -0.000222070 -0.000037484 6 6 0.000085912 -0.000064092 0.000157516 7 1 0.000030862 0.000023148 -0.000015402 8 1 -0.000065832 0.000060628 -0.000016637 9 1 -0.000034831 -0.000020767 -0.000052667 10 1 -0.000206153 0.000036963 -0.000134059 11 1 0.000349018 0.000588981 0.000081995 12 1 -0.000734722 -0.000077544 0.000339726 13 1 0.000317535 0.000532973 -0.000381338 14 1 0.000531297 -0.000752386 0.000214393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397175 RMS 0.000404378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000922856 RMS 0.000290370 Search for a local minimum. Step number 2 out of a maximum of 69 on scan point 41 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-03 DEPred=-1.89D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 1.9224D+00 1.1290D+00 Trust test= 9.74D-01 RLast= 3.76D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00260 0.00353 0.01722 0.02009 Eigenvalues --- 0.04936 0.05109 0.05367 0.07088 0.07627 Eigenvalues --- 0.08957 0.10354 0.11722 0.12308 0.13139 Eigenvalues --- 0.14472 0.16089 0.16553 0.17422 0.21173 Eigenvalues --- 0.24755 0.26137 0.30866 0.31158 0.33075 Eigenvalues --- 0.33832 0.34368 0.34448 0.34731 0.35121 Eigenvalues --- 0.36013 0.38037 0.39250 0.45672 0.55016 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.62617986D-05 EMin= 2.14398003D-03 Quartic linear search produced a step of 0.12768. Iteration 1 RMS(Cart)= 0.01130520 RMS(Int)= 0.00014491 Iteration 2 RMS(Cart)= 0.00015575 RMS(Int)= 0.00006269 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006269 Iteration 1 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74833 0.00026 -0.00004 -0.00017 -0.00021 2.74812 R2 2.74446 -0.00006 0.00001 -0.00049 -0.00048 2.74398 R3 1.91291 -0.00013 0.00000 -0.00045 -0.00045 1.91247 R4 2.93110 -0.00089 0.00093 -0.00345 -0.00252 2.92859 R5 2.06902 0.00014 -0.00010 -0.00015 -0.00025 2.06877 R6 2.08724 -0.00026 0.00007 -0.00003 0.00004 2.08728 R7 2.70326 -0.00027 0.00019 -0.00125 -0.00105 2.70220 R8 2.06900 0.00025 -0.00023 0.00019 -0.00004 2.06896 R9 2.06852 0.00008 -0.00013 0.00107 0.00095 2.06946 R10 1.81794 0.00007 -0.00005 0.00008 0.00003 1.81797 R11 2.06243 -0.00004 -0.00001 -0.00006 -0.00006 2.06236 R12 2.06739 0.00008 -0.00005 0.00024 0.00019 2.06758 R13 2.08645 0.00004 -0.00002 0.00032 0.00030 2.08674 A1 1.97562 0.00003 -0.00023 0.00012 -0.00010 1.97551 A2 1.92405 0.00012 -0.00077 0.00116 0.00040 1.92445 A3 1.95200 -0.00012 0.00000 -0.00058 -0.00058 1.95142 A4 1.97230 0.00092 -0.00028 0.00571 0.00529 1.97759 A5 1.88253 -0.00012 0.00741 0.00067 0.00805 1.89058 A6 1.95161 -0.00005 -0.00781 0.00148 -0.00630 1.94531 A7 1.90740 -0.00020 -0.00005 0.00361 0.00342 1.91081 A8 1.89449 -0.00081 0.00128 -0.01173 -0.01057 1.88392 A9 1.85127 0.00023 -0.00026 0.00022 0.00008 1.85135 A10 1.92777 0.00004 -0.00009 0.00070 0.00045 1.92822 A11 1.90301 0.00028 0.00129 0.00525 0.00643 1.90945 A12 1.92340 -0.00058 -0.00051 -0.00812 -0.00875 1.91465 A13 1.90828 -0.00001 0.00788 -0.00019 0.00763 1.91591 A14 1.91995 0.00017 -0.00812 0.00193 -0.00625 1.91370 A15 1.88068 0.00010 0.00002 0.00050 0.00062 1.88131 A16 1.88849 0.00031 -0.00008 0.00288 0.00280 1.89129 A17 1.91292 -0.00002 0.00002 -0.00018 -0.00016 1.91276 A18 1.91604 0.00005 0.00011 0.00057 0.00068 1.91672 A19 1.98790 0.00006 -0.00022 0.00045 0.00023 1.98812 A20 1.87705 -0.00001 0.00003 -0.00005 -0.00003 1.87702 A21 1.89225 -0.00004 0.00005 -0.00058 -0.00054 1.89171 A22 1.87420 -0.00004 0.00003 -0.00023 -0.00021 1.87399 D1 -2.85977 0.00019 0.00150 -0.00404 -0.00254 -2.86231 D2 1.31301 -0.00006 -0.00315 -0.01263 -0.01588 1.29713 D3 -0.71592 -0.00023 -0.00330 -0.01412 -0.01731 -0.73324 D4 -0.65868 0.00014 0.00071 -0.00379 -0.00308 -0.66176 D5 -2.76908 -0.00011 -0.00394 -0.01238 -0.01642 -2.78550 D6 1.48517 -0.00028 -0.00409 -0.01387 -0.01785 1.46732 D7 3.08282 0.00004 -0.00102 0.00198 0.00096 3.08378 D8 -1.14234 0.00004 -0.00090 0.00214 0.00123 -1.14110 D9 0.95974 0.00006 -0.00094 0.00256 0.00162 0.96136 D10 0.89670 -0.00005 0.00019 0.00078 0.00098 0.89768 D11 2.95473 -0.00005 0.00031 0.00095 0.00125 2.95598 D12 -1.22638 -0.00002 0.00027 0.00136 0.00164 -1.22475 D13 -0.00000 0.00011 0.00000 0.00000 -0.00000 -0.00000 D14 2.09728 0.00030 0.01030 0.00352 0.01383 2.11111 D15 -2.12504 0.00025 0.01079 0.00252 0.01328 -2.11175 D16 2.09622 0.00042 0.00908 0.00707 0.01615 2.11237 D17 -2.08969 0.00061 0.01937 0.01059 0.02999 -2.05970 D18 -0.02882 0.00056 0.01987 0.00958 0.02944 0.00062 D19 -2.17530 0.00014 0.00944 0.00286 0.01232 -2.16298 D20 -0.07802 0.00033 0.01974 0.00638 0.02615 -0.05187 D21 1.98285 0.00028 0.02023 0.00538 0.02560 2.00845 D22 2.99100 0.00024 0.00233 -0.03519 -0.03288 2.95812 D23 0.89688 -0.00013 -0.00389 -0.04199 -0.04603 0.85086 D24 -1.16512 -0.00035 -0.00417 -0.04363 -0.04764 -1.21275 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.036901 0.001800 NO RMS Displacement 0.011282 0.001200 NO Predicted change in Energy=-5.720330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.568100 -0.428612 0.846963 2 6 0 0.365776 0.683613 0.771804 3 6 0 1.683926 0.430930 1.546612 4 8 0 1.663643 -0.860301 2.160660 5 1 0 2.547000 -1.053688 2.488957 6 6 0 -1.618747 -0.361594 -0.153088 7 1 0 -2.248603 -1.250032 -0.082285 8 1 0 -2.254291 0.509072 0.034304 9 1 0 -1.245832 -0.280674 -1.189317 10 1 0 -0.069171 -1.308326 0.809735 11 1 0 2.530656 0.499348 0.855923 12 1 0 1.814758 1.201440 2.313729 13 1 0 -0.127813 1.575067 1.171991 14 1 0 0.626599 0.922212 -0.274644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454242 0.000000 3 C 2.509969 1.549741 0.000000 4 O 2.625420 2.448888 1.429945 0.000000 5 H 3.576410 3.274839 1.958826 0.962028 0.000000 6 C 1.452051 2.426152 3.797990 4.046754 4.981249 7 H 2.088618 3.362057 4.576432 4.526407 5.444965 8 H 2.093539 2.727475 4.219329 4.663344 5.614262 9 H 2.151196 2.715350 4.071262 4.474746 5.339740 10 H 1.012034 2.039225 2.577082 2.242403 3.119131 11 H 3.234731 2.174336 1.094845 2.074294 2.253661 12 H 3.238284 2.178354 1.095112 2.072930 2.377495 13 H 2.077071 1.094746 2.175268 3.180848 3.974843 14 H 2.123684 1.104541 2.162469 3.191162 3.902513 6 7 8 9 10 6 C 0.000000 7 H 1.091355 0.000000 8 H 1.094116 1.762973 0.000000 9 H 1.104258 1.780653 1.771423 0.000000 10 H 2.055363 2.355636 2.946011 2.537086 0.000000 11 H 4.356246 5.175122 4.854985 4.365009 3.166848 12 H 4.507462 5.316155 4.715115 4.882131 3.479958 13 H 2.780175 3.748619 2.636775 3.204609 2.906651 14 H 2.589307 3.608661 2.926715 2.406150 2.575902 11 12 13 14 11 H 0.000000 12 H 1.769362 0.000000 13 H 2.885226 2.284020 0.000000 14 H 2.254425 2.861706 1.757302 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1839288 2.7063287 2.3284774 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4174900837 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.74D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000117 -0.000897 0.003124 Rot= 1.000000 0.000390 0.000066 -0.000087 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -249.769376682 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000416355 0.000565848 0.001148354 2 6 0.001085810 -0.000824394 -0.002000079 3 6 -0.001102859 0.000888389 0.001983890 4 8 0.000451873 -0.000529302 -0.001088105 5 1 0.000008530 0.000006619 -0.000015901 6 6 -0.000014648 -0.000022961 -0.000018888 7 1 0.000003497 0.000006423 0.000007641 8 1 0.000011905 -0.000005488 0.000010800 9 1 0.000007845 0.000015986 0.000013018 10 1 0.000053996 -0.000014059 0.000022903 11 1 -0.000066143 0.000020947 -0.000035299 12 1 0.000080924 -0.000048253 0.000046216 13 1 0.000025416 -0.000043539 0.000035166 14 1 -0.000129790 -0.000016215 -0.000109715 ------------------------------------------------------------------- Cartesian Forces: Max 0.002000079 RMS 0.000604287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001225889 RMS 0.000277248 Search for a local minimum. Step number 3 out of a maximum of 69 on scan point 41 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.32D-05 DEPred=-5.72D-05 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.9224D+00 3.1479D-01 Trust test= 9.30D-01 RLast= 1.05D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 Eigenvalues --- 0.00212 0.00262 0.00353 0.01684 0.02010 Eigenvalues --- 0.04969 0.05119 0.05343 0.07090 0.07624 Eigenvalues --- 0.09043 0.10365 0.11794 0.12352 0.13398 Eigenvalues --- 0.14481 0.16097 0.16556 0.17422 0.21456 Eigenvalues --- 0.24741 0.26433 0.30869 0.31236 0.33146 Eigenvalues --- 0.33807 0.34365 0.34479 0.34745 0.35102 Eigenvalues --- 0.36035 0.37981 0.39323 0.45688 0.55017 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.20950547D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01220 -0.01220 Iteration 1 RMS(Cart)= 0.00209702 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74812 -0.00013 -0.00000 -0.00014 -0.00014 2.74798 R2 2.74398 -0.00001 -0.00001 -0.00006 -0.00007 2.74391 R3 1.91247 0.00004 -0.00001 0.00003 0.00003 1.91249 R4 2.92859 -0.00014 -0.00003 -0.00030 -0.00033 2.92826 R5 2.06877 -0.00003 -0.00000 -0.00007 -0.00007 2.06870 R6 2.08728 0.00007 0.00000 0.00014 0.00014 2.08742 R7 2.70220 -0.00001 -0.00001 0.00009 0.00008 2.70228 R8 2.06896 -0.00003 -0.00000 -0.00006 -0.00006 2.06890 R9 2.06946 0.00001 0.00001 -0.00001 0.00001 2.06947 R10 1.81797 0.00000 0.00000 0.00002 0.00002 1.81799 R11 2.06236 -0.00001 -0.00000 -0.00003 -0.00003 2.06233 R12 2.06758 -0.00001 0.00000 -0.00001 -0.00001 2.06757 R13 2.08674 -0.00001 0.00000 -0.00001 -0.00000 2.08674 A1 1.97551 0.00000 -0.00000 0.00023 0.00023 1.97574 A2 1.92445 -0.00004 0.00000 -0.00030 -0.00029 1.92416 A3 1.95142 0.00003 -0.00001 0.00047 0.00046 1.95188 A4 1.97759 -0.00041 0.00006 -0.00170 -0.00164 1.97595 A5 1.89058 -0.00032 0.00010 0.00034 0.00044 1.89102 A6 1.94531 0.00048 -0.00008 -0.00064 -0.00071 1.94459 A7 1.91081 0.00002 0.00004 -0.00011 -0.00007 1.91074 A8 1.88392 0.00030 -0.00013 0.00192 0.00179 1.88571 A9 1.85135 -0.00005 0.00000 0.00031 0.00032 1.85167 A10 1.92822 -0.00015 0.00001 -0.00036 -0.00035 1.92786 A11 1.90945 -0.00018 0.00008 -0.00077 -0.00069 1.90876 A12 1.91465 0.00028 -0.00011 0.00138 0.00127 1.91592 A13 1.91591 -0.00038 0.00009 0.00030 0.00039 1.91630 A14 1.91370 0.00045 -0.00008 -0.00054 -0.00062 1.91308 A15 1.88131 -0.00002 0.00001 0.00001 0.00002 1.88132 A16 1.89129 -0.00002 0.00003 -0.00026 -0.00023 1.89106 A17 1.91276 0.00000 -0.00000 0.00005 0.00005 1.91281 A18 1.91672 -0.00002 0.00001 -0.00009 -0.00008 1.91664 A19 1.98812 -0.00001 0.00000 -0.00009 -0.00009 1.98803 A20 1.87702 0.00001 -0.00000 -0.00001 -0.00001 1.87701 A21 1.89171 0.00002 -0.00001 0.00018 0.00017 1.89188 A22 1.87399 0.00001 -0.00000 -0.00003 -0.00003 1.87396 D1 -2.86231 -0.00031 -0.00003 0.00159 0.00156 -2.86076 D2 1.29713 0.00016 -0.00019 0.00260 0.00241 1.29954 D3 -0.73324 0.00014 -0.00021 0.00237 0.00216 -0.73107 D4 -0.66176 -0.00030 -0.00004 0.00215 0.00211 -0.65965 D5 -2.78550 0.00018 -0.00020 0.00317 0.00296 -2.78254 D6 1.46732 0.00016 -0.00022 0.00294 0.00272 1.47004 D7 3.08378 -0.00001 0.00001 -0.00150 -0.00149 3.08229 D8 -1.14110 -0.00001 0.00002 -0.00154 -0.00152 -1.14262 D9 0.96136 -0.00002 0.00002 -0.00170 -0.00168 0.95967 D10 0.89768 0.00001 0.00001 -0.00166 -0.00165 0.89603 D11 2.95598 0.00001 0.00002 -0.00170 -0.00168 2.95430 D12 -1.22475 -0.00000 0.00002 -0.00186 -0.00184 -1.22659 D13 -0.00000 0.00123 -0.00000 0.00000 0.00000 -0.00000 D14 2.11111 0.00054 0.00017 -0.00036 -0.00019 2.11092 D15 -2.11175 0.00058 0.00016 0.00001 0.00017 -2.11158 D16 2.11237 0.00055 0.00020 -0.00079 -0.00059 2.11178 D17 -2.05970 -0.00013 0.00037 -0.00114 -0.00078 -2.06048 D18 0.00062 -0.00010 0.00036 -0.00078 -0.00042 0.00020 D19 -2.16298 0.00067 0.00015 0.00057 0.00072 -2.16227 D20 -0.05187 -0.00001 0.00032 0.00021 0.00053 -0.05134 D21 2.00845 0.00002 0.00031 0.00058 0.00089 2.00934 D22 2.95812 -0.00038 -0.00040 -0.00311 -0.00351 2.95461 D23 0.85086 0.00019 -0.00056 -0.00211 -0.00267 0.84818 D24 -1.21275 0.00017 -0.00058 -0.00197 -0.00255 -1.21531 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.005813 0.001800 NO RMS Displacement 0.002098 0.001200 NO Predicted change in Energy=-1.110131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.567734 -0.427078 0.847826 2 6 0 0.365762 0.685300 0.771640 3 6 0 1.683351 0.431117 1.546567 4 8 0 1.661099 -0.860292 2.160263 5 1 0 2.544906 -1.056138 2.485909 6 6 0 -1.617786 -0.362237 -0.152941 7 1 0 -2.246363 -1.251554 -0.082084 8 1 0 -2.254744 0.507571 0.033606 9 1 0 -1.244209 -0.281162 -1.188918 10 1 0 -0.068168 -1.306537 0.812811 11 1 0 2.529766 0.498670 0.855455 12 1 0 1.815988 1.200687 2.314321 13 1 0 -0.127164 1.576863 1.172295 14 1 0 0.625097 0.923246 -0.275406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454168 0.000000 3 C 2.508410 1.549569 0.000000 4 O 2.622568 2.448475 1.429985 0.000000 5 H 3.573172 3.274140 1.958716 0.962038 0.000000 6 C 1.452016 2.426242 3.796742 4.043521 4.977252 7 H 2.088610 3.362060 4.574554 4.522108 5.439581 8 H 2.093448 2.728247 4.219418 4.661281 5.612095 9 H 2.151101 2.714745 4.069500 4.471377 5.335010 10 H 1.012048 2.038972 2.574036 2.237213 3.112894 11 H 3.232889 2.173653 1.094814 2.074580 2.253006 12 H 3.237647 2.179139 1.095115 2.072525 2.377819 13 H 2.077296 1.094708 2.175036 3.180203 3.974700 14 H 2.123175 1.104617 2.163719 3.191676 3.902370 6 7 8 9 10 6 C 0.000000 7 H 1.091336 0.000000 8 H 1.094112 1.762945 0.000000 9 H 1.104256 1.780747 1.771397 0.000000 10 H 2.055650 2.355503 2.946059 2.537989 0.000000 11 H 4.354332 5.172395 4.854590 4.362394 3.163834 12 H 4.507874 5.315914 4.717301 4.881943 3.477176 13 H 2.781783 3.750255 2.639430 3.205522 2.906322 14 H 2.588048 3.607273 2.926048 2.404039 2.576192 11 12 13 14 11 H 0.000000 12 H 1.769349 0.000000 13 H 2.884817 2.285076 0.000000 14 H 2.255410 2.863893 1.757541 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1706856 2.7098482 2.3307269 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4568647207 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.75D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= -0.000287 0.000466 -0.000036 Rot= 1.000000 0.000086 0.000078 0.000083 Ang= 0.02 deg. 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) = -249.769377686 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000567207 0.000539499 0.001098977 2 6 0.000934461 -0.000915410 -0.001894353 3 6 -0.000962755 0.000931050 0.001882231 4 8 0.000593420 -0.000548883 -0.001088874 5 1 -0.000006290 -0.000005669 -0.000006262 6 6 -0.000001126 0.000000875 0.000017601 7 1 0.000000166 -0.000001462 0.000000249 8 1 -0.000002491 0.000001679 -0.000003057 9 1 0.000003200 -0.000001476 0.000000578 10 1 -0.000002135 0.000002317 -0.000002399 11 1 0.000010212 -0.000013512 0.000011246 12 1 -0.000000480 0.000004250 -0.000021676 13 1 -0.000010344 -0.000006601 0.000004905 14 1 0.000011370 0.000013343 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894353 RMS 0.000583458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001254688 RMS 0.000270871 Search for a local minimum. Step number 4 out of a maximum of 69 on scan point 41 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.00D-06 DEPred=-1.11D-06 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 9.42D-03 DXNew= 1.9224D+00 2.8251D-02 Trust test= 9.04D-01 RLast= 9.42D-03 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00207 0.00267 0.00353 0.01727 0.02011 Eigenvalues --- 0.04966 0.05135 0.05343 0.07091 0.07624 Eigenvalues --- 0.09046 0.10313 0.11813 0.12380 0.13732 Eigenvalues --- 0.14481 0.16085 0.16556 0.17415 0.21249 Eigenvalues --- 0.24717 0.26947 0.30898 0.31328 0.33061 Eigenvalues --- 0.33944 0.34366 0.34656 0.34888 0.35127 Eigenvalues --- 0.36049 0.38219 0.40373 0.45757 0.55015 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.36006240D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91347 0.10287 -0.01634 Iteration 1 RMS(Cart)= 0.00063469 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74798 0.00001 0.00001 -0.00002 -0.00002 2.74796 R2 2.74391 -0.00001 -0.00000 -0.00003 -0.00003 2.74388 R3 1.91249 -0.00000 -0.00001 0.00002 0.00001 1.91250 R4 2.92826 0.00002 -0.00001 -0.00001 -0.00003 2.92823 R5 2.06870 0.00000 0.00000 0.00000 0.00001 2.06870 R6 2.08742 0.00000 -0.00001 0.00005 0.00004 2.08746 R7 2.70228 0.00002 -0.00002 0.00008 0.00006 2.70234 R8 2.06890 -0.00000 0.00000 -0.00000 0.00000 2.06890 R9 2.06947 -0.00001 0.00001 -0.00004 -0.00003 2.06944 R10 1.81799 -0.00001 -0.00000 -0.00002 -0.00002 1.81797 R11 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R12 2.06757 0.00000 0.00000 -0.00000 0.00000 2.06758 R13 2.08674 0.00000 0.00001 -0.00000 0.00000 2.08675 A1 1.97574 0.00000 -0.00002 -0.00001 -0.00003 1.97571 A2 1.92416 0.00000 0.00003 0.00001 0.00004 1.92420 A3 1.95188 -0.00000 -0.00005 0.00002 -0.00003 1.95186 A4 1.97595 0.00003 0.00023 -0.00012 0.00011 1.97606 A5 1.89102 -0.00049 0.00009 -0.00035 -0.00026 1.89076 A6 1.94459 0.00047 -0.00004 0.00027 0.00023 1.94482 A7 1.91074 -0.00005 0.00006 -0.00010 -0.00004 1.91070 A8 1.88571 0.00002 -0.00033 0.00032 -0.00000 1.88571 A9 1.85167 0.00001 -0.00003 -0.00002 -0.00005 1.85162 A10 1.92786 0.00006 0.00004 0.00017 0.00021 1.92807 A11 1.90876 -0.00011 0.00016 -0.00014 0.00003 1.90878 A12 1.91592 0.00009 -0.00025 0.00022 -0.00004 1.91588 A13 1.91630 -0.00052 0.00009 -0.00029 -0.00020 1.91609 A14 1.91308 0.00047 -0.00005 0.00016 0.00011 1.91319 A15 1.88132 0.00000 0.00001 -0.00012 -0.00011 1.88121 A16 1.89106 0.00001 0.00007 -0.00007 -0.00001 1.89106 A17 1.91281 0.00000 -0.00001 0.00002 0.00002 1.91283 A18 1.91664 0.00001 0.00002 -0.00001 0.00001 1.91665 A19 1.98803 -0.00001 0.00001 -0.00003 -0.00002 1.98801 A20 1.87701 -0.00000 0.00000 0.00002 0.00002 1.87703 A21 1.89188 0.00000 -0.00002 0.00001 -0.00001 1.89187 A22 1.87396 -0.00000 -0.00000 -0.00001 -0.00001 1.87395 D1 -2.86076 -0.00026 -0.00018 -0.00105 -0.00122 -2.86198 D2 1.29954 0.00012 -0.00047 -0.00059 -0.00106 1.29848 D3 -0.73107 0.00013 -0.00047 -0.00050 -0.00097 -0.73205 D4 -0.65965 -0.00026 -0.00023 -0.00101 -0.00124 -0.66089 D5 -2.78254 0.00012 -0.00052 -0.00055 -0.00108 -2.78362 D6 1.47004 0.00014 -0.00053 -0.00047 -0.00099 1.46904 D7 3.08229 -0.00000 0.00014 0.00009 0.00023 3.08252 D8 -1.14262 0.00000 0.00015 0.00012 0.00027 -1.14236 D9 0.95967 0.00000 0.00017 0.00007 0.00025 0.95992 D10 0.89603 -0.00000 0.00016 0.00006 0.00022 0.89624 D11 2.95430 0.00000 0.00017 0.00009 0.00025 2.95455 D12 -1.22659 0.00000 0.00019 0.00005 0.00023 -1.22636 D13 -0.00000 0.00125 -0.00000 0.00000 0.00000 -0.00000 D14 2.11092 0.00058 0.00024 -0.00035 -0.00010 2.11082 D15 -2.11158 0.00057 0.00020 -0.00045 -0.00025 -2.11182 D16 2.11178 0.00062 0.00031 -0.00060 -0.00028 2.11150 D17 -2.06048 -0.00006 0.00056 -0.00094 -0.00039 -2.06087 D18 0.00020 -0.00007 0.00052 -0.00105 -0.00053 -0.00033 D19 -2.16227 0.00062 0.00014 -0.00050 -0.00036 -2.16263 D20 -0.05134 -0.00006 0.00038 -0.00085 -0.00047 -0.05181 D21 2.00934 -0.00007 0.00034 -0.00095 -0.00061 2.00873 D22 2.95461 -0.00030 -0.00023 -0.00130 -0.00154 2.95308 D23 0.84818 0.00013 -0.00052 -0.00105 -0.00157 0.84661 D24 -1.21531 0.00016 -0.00056 -0.00082 -0.00138 -1.21669 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002105 0.001800 NO RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-4.926321D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.567496 -0.427473 0.847417 2 6 0 0.365960 0.684935 0.771338 3 6 0 1.683263 0.431201 1.546872 4 8 0 1.661229 -0.859994 2.161098 5 1 0 2.545311 -1.056007 2.485869 6 6 0 -1.618011 -0.362092 -0.152808 7 1 0 -2.246723 -1.251317 -0.081974 8 1 0 -2.254705 0.507786 0.034329 9 1 0 -1.244898 -0.280732 -1.188933 10 1 0 -0.067985 -1.306941 0.811697 11 1 0 2.529957 0.498548 0.856079 12 1 0 1.815563 1.201190 2.314241 13 1 0 -0.127374 1.576394 1.171729 14 1 0 0.625708 0.922957 -0.275609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454159 0.000000 3 C 2.508481 1.549555 0.000000 4 O 2.622985 2.448665 1.430015 0.000000 5 H 3.573395 3.274151 1.958732 0.962029 0.000000 6 C 1.452001 2.426201 3.796925 4.044191 4.977689 7 H 2.088609 3.362042 4.574800 4.522896 5.440179 8 H 2.093440 2.728085 4.219152 4.661384 5.612099 9 H 2.151075 2.714781 4.070086 4.472563 5.335813 10 H 1.012053 2.038996 2.574585 2.238487 3.113702 11 H 3.232925 2.173661 1.094815 2.074463 2.252353 12 H 3.237760 2.179087 1.095099 2.072620 2.378430 13 H 2.077106 1.094711 2.174995 3.180241 3.974889 14 H 2.123343 1.104637 2.163720 3.191984 3.902171 6 7 8 9 10 6 C 0.000000 7 H 1.091338 0.000000 8 H 1.094114 1.762962 0.000000 9 H 1.104258 1.780743 1.771395 0.000000 10 H 2.055624 2.355555 2.946061 2.537862 0.000000 11 H 4.354790 5.172875 4.854724 4.363356 3.164026 12 H 4.507729 5.315901 4.716555 4.882084 3.477947 13 H 2.781030 3.749582 2.638397 3.204762 2.906333 14 H 2.588573 3.607745 2.926638 2.404619 2.576022 11 12 13 14 11 H 0.000000 12 H 1.769266 0.000000 13 H 2.884925 2.284976 0.000000 14 H 2.255439 2.863650 1.757527 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1734580 2.7092675 2.3303176 Standard basis: 6-311+G(2d,p) (5D, 7F) 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4507654775 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.75D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385376/Gau-569502.chk" B after Tr= 0.000242 -0.000308 0.000103 Rot= 1.000000 0.000072 0.000042 0.000009 Ang= 0.01 deg. 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) = -249.769377737 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000540369 0.000531822 0.001101745 2 6 0.000914769 -0.000895972 -0.001869942 3 6 -0.000919049 0.000903643 0.001860054 4 8 0.000548564 -0.000531602 -0.001098209 5 1 0.000000286 -0.000000831 -0.000001347 6 6 -0.000000871 -0.000000804 -0.000000258 7 1 0.000000676 -0.000000459 0.000000891 8 1 -0.000000766 -0.000000548 0.000000136 9 1 -0.000000974 -0.000000958 0.000000247 10 1 -0.000000305 0.000001476 0.000002373 11 1 0.000001094 -0.000002240 0.000000884 12 1 -0.000004406 0.000000622 -0.000002140 13 1 -0.000000651 -0.000000982 0.000002165 14 1 0.000002002 -0.000003168 0.000003402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001869942 RMS 0.000573951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234824 RMS 0.000266279 Search for a local minimum. Step number 5 out of a maximum of 69 on scan point 41 out of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.18D-08 DEPred=-4.93D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.99D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00188 0.00274 0.00353 0.01722 0.02004 Eigenvalues --- 0.04969 0.05155 0.05371 0.07091 0.07628 Eigenvalues --- 0.09054 0.10326 0.11816 0.12373 0.13593 Eigenvalues --- 0.14481 0.16101 0.16557 0.17402 0.21167 Eigenvalues --- 0.24620 0.27090 0.30924 0.31344 0.33044 Eigenvalues --- 0.33943 0.34365 0.34624 0.34855 0.35132 Eigenvalues --- 0.36034 0.37892 0.40326 0.45706 0.55014 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.03304847D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07166 0.00628 -0.07459 -0.00335 Iteration 1 RMS(Cart)= 0.00016201 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74796 -0.00000 -0.00001 0.00000 -0.00001 2.74795 R2 2.74388 0.00000 -0.00001 0.00001 -0.00000 2.74388 R3 1.91250 -0.00000 0.00000 -0.00001 -0.00001 1.91250 R4 2.92823 0.00000 -0.00004 0.00005 0.00001 2.92825 R5 2.06870 0.00000 -0.00001 0.00001 -0.00000 2.06870 R6 2.08746 -0.00000 0.00001 -0.00003 -0.00001 2.08745 R7 2.70234 0.00000 0.00001 0.00001 0.00001 2.70235 R8 2.06890 -0.00000 -0.00000 -0.00000 -0.00001 2.06889 R9 2.06944 -0.00000 0.00000 -0.00001 -0.00001 2.06943 R10 1.81797 -0.00000 0.00000 -0.00000 -0.00000 1.81797 R11 2.06233 -0.00000 -0.00000 0.00000 -0.00000 2.06233 R12 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R13 2.08675 -0.00000 0.00000 0.00000 0.00000 2.08675 A1 1.97571 0.00000 0.00002 0.00001 0.00003 1.97574 A2 1.92420 -0.00000 -0.00002 0.00003 0.00001 1.92421 A3 1.95186 0.00000 0.00003 0.00001 0.00004 1.95190 A4 1.97606 -0.00001 -0.00010 0.00008 -0.00002 1.97604 A5 1.89076 -0.00046 0.00004 -0.00003 0.00001 1.89078 A6 1.94482 0.00047 -0.00006 0.00007 0.00001 1.94483 A7 1.91070 -0.00004 0.00000 -0.00001 -0.00001 1.91069 A8 1.88571 0.00003 0.00010 -0.00013 -0.00003 1.88568 A9 1.85162 0.00001 0.00002 0.00002 0.00004 1.85166 A10 1.92807 0.00000 -0.00001 0.00003 0.00002 1.92809 A11 1.90878 -0.00011 -0.00003 0.00006 0.00003 1.90881 A12 1.91588 0.00011 0.00007 -0.00010 -0.00004 1.91585 A13 1.91609 -0.00048 0.00004 -0.00007 -0.00003 1.91606 A14 1.91319 0.00048 -0.00006 0.00006 -0.00000 1.91319 A15 1.88121 0.00000 -0.00000 0.00003 0.00002 1.88123 A16 1.89106 0.00000 -0.00001 0.00003 0.00002 1.89107 A17 1.91283 -0.00000 0.00000 -0.00001 -0.00000 1.91282 A18 1.91665 0.00000 -0.00000 0.00001 0.00001 1.91666 A19 1.98801 0.00000 -0.00001 0.00002 0.00001 1.98802 A20 1.87703 -0.00000 0.00000 -0.00000 -0.00000 1.87702 A21 1.89187 -0.00000 0.00001 -0.00001 -0.00000 1.89187 A22 1.87395 -0.00000 -0.00000 -0.00000 -0.00001 1.87394 D1 -2.86198 -0.00026 0.00003 0.00011 0.00014 -2.86184 D2 1.29848 0.00013 0.00006 0.00009 0.00015 1.29863 D3 -0.73205 0.00013 0.00004 0.00005 0.00009 -0.73196 D4 -0.66089 -0.00026 0.00007 0.00016 0.00023 -0.66066 D5 -2.78362 0.00013 0.00010 0.00014 0.00024 -2.78338 D6 1.46904 0.00013 0.00008 0.00010 0.00018 1.46922 D7 3.08252 0.00000 -0.00010 0.00014 0.00005 3.08257 D8 -1.14236 0.00000 -0.00010 0.00014 0.00004 -1.14231 D9 0.95992 0.00000 -0.00011 0.00015 0.00005 0.95997 D10 0.89624 -0.00000 -0.00011 0.00008 -0.00003 0.89621 D11 2.95455 -0.00000 -0.00011 0.00007 -0.00003 2.95452 D12 -1.22636 -0.00000 -0.00012 0.00009 -0.00003 -1.22639 D13 -0.00000 0.00123 0.00000 0.00000 0.00000 -0.00000 D14 2.11082 0.00057 0.00002 -0.00003 -0.00001 2.11081 D15 -2.11182 0.00057 0.00004 -0.00002 0.00002 -2.11181 D16 2.11150 0.00061 -0.00001 0.00001 0.00000 2.11150 D17 -2.06087 -0.00006 0.00001 -0.00002 -0.00001 -2.06087 D18 -0.00033 -0.00006 0.00003 -0.00001 0.00002 -0.00031 D19 -2.16263 0.00062 0.00007 -0.00004 0.00003 -2.16260 D20 -0.05181 -0.00005 0.00010 -0.00008 0.00002 -0.05179 D21 2.00873 -0.00005 0.00011 -0.00007 0.00004 2.00877 D22 2.95308 -0.00030 -0.00049 -0.00005 -0.00054 2.95253 D23 0.84661 0.00015 -0.00048 -0.00009 -0.00057 0.84604 D24 -1.21669 0.00015 -0.00046 -0.00012 -0.00058 -1.21727 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-5.066824D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.452 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0121 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5496 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0947 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1046 -DE/DX = 0.0 ! ! R7 R(3,4) 1.43 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0948 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0951 -DE/DX = 0.0 ! ! R10 R(4,5) 0.962 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0941 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1043 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.2 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.2484 -DE/DX = 0.0 ! ! A3 A(6,1,10) 111.8332 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.2199 -DE/DX = 0.0 ! ! A5 A(1,2,13) 108.3326 -DE/DX = -0.0005 ! ! A6 A(1,2,14) 111.4301 -DE/DX = 0.0005 ! ! A7 A(3,2,13) 109.4751 -DE/DX = 0.0 ! ! A8 A(3,2,14) 108.0432 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.0901 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.4704 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.3652 -DE/DX = -0.0001 ! ! A12 A(2,3,12) 109.7719 -DE/DX = 0.0001 ! ! A13 A(4,3,11) 109.784 -DE/DX = -0.0005 ! ! A14 A(4,3,12) 109.618 -DE/DX = 0.0005 ! ! A15 A(11,3,12) 107.7855 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.3496 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5968 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.8158 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.9046 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.5457 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3963 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.3695 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -163.9794 -DE/DX = -0.0003 ! ! D2 D(6,1,2,13) 74.3973 -DE/DX = 0.0001 ! ! D3 D(6,1,2,14) -41.9433 -DE/DX = 0.0001 ! ! D4 D(10,1,2,3) -37.8661 -DE/DX = -0.0003 ! ! D5 D(10,1,2,13) -159.4895 -DE/DX = 0.0001 ! ! D6 D(10,1,2,14) 84.17 -DE/DX = 0.0001 ! ! D7 D(2,1,6,7) 176.6155 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.4521 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.9994 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 51.351 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 169.2834 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -70.2651 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0001 -DE/DX = 0.0012 ! ! D14 D(1,2,3,11) 120.9412 -DE/DX = 0.0006 ! ! D15 D(1,2,3,12) -120.9986 -DE/DX = 0.0006 ! ! D16 D(13,2,3,4) 120.9798 -DE/DX = 0.0006 ! ! D17 D(13,2,3,11) -118.079 -DE/DX = -0.0001 ! ! D18 D(13,2,3,12) -0.0188 -DE/DX = -0.0001 ! ! D19 D(14,2,3,4) -123.9096 -DE/DX = 0.0006 ! ! D20 D(14,2,3,11) -2.9684 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) 115.0918 -DE/DX = -0.0001 ! ! D22 D(2,3,4,5) 169.1988 -DE/DX = -0.0003 ! ! D23 D(11,3,4,5) 48.5072 -DE/DX = 0.0001 ! ! D24 D(12,3,4,5) -69.711 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -249.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.769376 -0.770367 -0.772172 -0.774572 -0.777158 R1 1.454128 1.453577 1.453368 1.452948 1.452688 R2 1.451946 1.452023 1.452276 1.452661 1.453393 R3 1.012040 1.012020 1.012079 1.012076 1.012422 R4 1.549528 1.548150 1.543314 1.536708 1.529414 R5 1.094713 1.094401 1.094326 1.094551 1.094848 R6 1.104643 1.105466 1.105977 1.106306 1.106426 R7 1.430051 1.430397 1.430433 1.429892 1.430421 R8 1.094810 1.094247 1.094258 1.094855 1.095258 R9 1.095094 1.095389 1.095819 1.096151 1.096258 R10 0.962029 0.961840 0.961768 0.961670 0.961604 R11 1.091334 1.091294 1.091299 1.091276 1.091259 R12 1.094124 1.094014 1.093942 1.093870 1.093762 R13 1.104269 1.104334 1.104288 1.104079 1.103763 A1 113.200379 113.134457 113.079857 113.143662 113.251389 A2 110.255461 109.896833 109.578036 109.385696 109.038656 A3 111.843520 111.741266 111.549905 111.454301 111.276231 A4 113.222277 113.057242 112.816543 112.507194 111.991092 A5 108.331463 108.834506 109.269183 109.665202 109.837554 A6 111.427771 111.031543 110.802193 110.806411 111.093211 A7 109.476347 109.279691 109.067300 108.837796 108.648053 A8 108.043219 108.285167 108.452758 108.518218 108.634243 A9 106.089713 106.109606 106.205670 106.294503 106.451951 A10 110.471416 110.319374 109.980725 109.516045 109.053148 A11 109.365900 109.393578 109.409375 109.488992 109.552119 A12 109.770281 109.829669 109.816406 109.654554 109.563629 A13 109.782532 110.295396 110.757811 111.060833 111.153800 A14 109.618511 109.085300 108.799300 108.838849 109.009643 A15 107.786324 107.878262 108.046580 108.256924 108.488477 A16 108.349122 108.520371 108.694558 108.852686 108.956750 A17 109.594059 109.598678 109.611913 109.614660 109.611211 A18 109.822884 109.880988 109.915433 109.925328 109.902415 A19 113.903842 113.805148 113.744725 113.703641 113.688913 A20 107.545681 107.566004 107.570300 107.575619 107.586786 A21 108.393272 108.394132 108.378924 108.367101 108.349498 A22 107.369055 107.389510 107.415838 107.453285 107.503067 D1 -163.972736 -165.627051 -167.239752 -168.155096 -169.879094 D2 74.401582 72.749205 71.259004 70.563719 69.304348 D3 -41.936588 -43.690096 -45.425546 -46.471339 -48.202673 D4 -37.839753 -39.964290 -42.117724 -43.259564 -45.402874 D5 -159.465435 -161.588034 -163.618968 -164.540749 -166.219433 D6 84.196394 81.972665 79.696482 78.424193 76.273546 D7 176.530185 176.093427 175.863015 175.753552 175.717733 D8 -65.534878 -65.909558 -66.106268 -66.201690 -66.239633 D9 54.920635 54.547424 54.368492 54.300488 54.299998 D10 51.247534 51.426225 51.813987 51.985734 52.465619 D11 169.182470 169.423240 169.844703 170.030492 170.508253 D12 -70.362017 -70.119778 -69.680536 -69.467330 -68.952117 D13 0.000052 9.000145 18.000311 27.000276 36.000005 D14 120.940582 130.499000 139.867274 148.996957 157.857242 D15 -120.998786 -111.276903 -101.702052 -92.364859 -83.238827 D16 120.980963 130.372915 139.615813 148.752708 157.503281 D17 -118.078507 -108.128230 -98.517225 -89.250612 -80.639482 D18 -0.017875 10.095867 19.913450 29.387573 38.264450 D19 -123.908183 -114.465155 -105.130599 -95.975419 -87.077654 D20 -2.967653 7.033699 16.736364 26.021261 34.779583 D21 115.092979 125.257796 135.167038 144.659446 153.683514 D22 169.202217 166.691360 168.535591 -179.223093 -174.320601 D23 48.510042 45.729276 47.474319 59.726950 64.796747 D24 -69.708691 -72.585152 -71.145103 -59.356924 -54.737876 6 7 8 9 10 Eigenvalues -- -0.779422 -0.780972 -0.781593 -0.781299 -0.780289 R1 1.453179 1.454349 1.456012 1.457854 1.459642 R2 1.454318 1.455371 1.456589 1.457587 1.458305 R3 1.013015 1.013762 1.014464 1.015090 1.015494 R4 1.522627 1.517274 1.514391 1.513815 1.515488 R5 1.095105 1.095351 1.095454 1.095507 1.095414 R6 1.106100 1.105415 1.104478 1.103537 1.102758 R7 1.431152 1.431966 1.432955 1.433711 1.434252 R8 1.095696 1.096141 1.096451 1.096635 1.096637 R9 1.096156 1.095927 1.095432 1.095053 1.094803 R10 0.961680 0.961851 0.962036 0.962259 0.962447 R11 1.091273 1.091310 1.091295 1.091305 1.091297 R12 1.093673 1.093582 1.093501 1.093438 1.093374 R13 1.103440 1.103080 1.102713 1.102419 1.102204 A1 113.332726 113.363224 113.349956 113.264229 113.145432 A2 108.691766 108.426031 108.289267 108.330175 108.507455 A3 110.969266 110.564574 110.126300 109.718313 109.413722 A4 111.473655 111.077419 110.991643 111.169956 111.548226 A5 109.737032 109.384368 108.873190 108.273014 107.689862 A6 111.552642 112.099118 112.614724 113.037494 113.321108 A7 108.541593 108.493333 108.481901 108.496355 108.559154 A8 108.716448 108.772441 108.723461 108.626298 108.485088 A9 106.658373 106.865161 107.001185 107.065930 107.042861 A10 108.539485 108.098461 107.852764 107.844339 108.041899 A11 109.608706 109.655206 109.683540 109.659836 109.641170 A12 109.517110 109.480478 109.489468 109.491590 109.502700 A13 111.065780 110.817331 110.451954 110.058850 109.691313 A14 109.366496 109.855912 110.337954 110.781937 111.095800 A15 108.726714 108.917325 109.008947 108.988065 108.852885 A16 109.036148 109.103700 109.130229 109.125936 109.077002 A17 109.615106 109.620486 109.595507 109.585423 109.574223 A18 109.845160 109.752932 109.656771 109.553797 109.456514 A19 113.716082 113.767555 113.828928 113.887979 113.937159 A20 107.592686 107.602790 107.616857 107.634759 107.656488 A21 108.326263 108.308039 108.313422 108.323501 108.345432 A22 107.546653 107.589769 107.630306 107.656450 107.672758 D1 -171.923202 -173.999188 -175.738177 -177.141657 -178.239495 D2 67.800031 66.266840 64.921275 63.770804 62.739476 D3 -50.179778 -52.079852 -53.577861 -54.670304 -55.457352 D4 -48.048810 -50.822023 -53.230874 -55.181887 -56.619044 D5 -168.325578 -170.555995 -172.571422 -174.269426 -175.640073 D6 73.694613 71.097314 68.929442 67.289466 66.163099 D7 175.809452 176.009960 176.215828 176.470614 176.687394 D8 -66.172521 -66.011375 -65.860295 -65.650611 -65.471405 D9 54.400198 54.584946 54.760044 54.968600 55.131395 D10 53.187997 54.017425 54.733000 55.289779 55.577733 D11 171.206024 171.996090 172.656876 173.168554 173.418934 D12 -68.221256 -67.407589 -66.722785 -66.212235 -65.978266 D13 45.000277 54.000192 63.000157 71.999841 80.999786 D14 166.461931 174.914242 -176.662013 -168.156657 -159.493838 D15 -74.337195 -65.645892 -57.087246 -48.620613 -40.127789 D16 165.977822 174.263762 -177.425099 -169.046420 -160.497585 D17 -72.560524 -64.822188 -57.087268 -49.202918 -40.991209 D18 46.640350 54.617678 62.487498 70.333126 78.374840 D19 -78.371960 -69.837139 -61.397327 -52.986369 -44.506913 D20 43.089694 51.076910 58.940503 66.857133 74.999463 D21 162.290568 170.516776 178.515270 -173.606823 -165.634488 D22 -171.831122 -170.174315 -169.229692 -168.905399 -169.355419 D23 67.605631 69.637472 70.916816 71.503594 71.169891 D24 -52.399242 -50.765144 -49.678587 -49.097437 -49.223118 11 12 13 14 15 Eigenvalues -- -0.778867 -0.777367 -0.776109 -0.775345 -0.775197 R1 1.461231 1.462134 1.462534 1.462251 1.461457 R2 1.458770 1.458867 1.458790 1.458544 1.458276 R3 1.015851 1.015900 1.015901 1.015754 1.015507 R4 1.519137 1.523571 1.527993 1.531048 1.532071 R5 1.095014 1.094588 1.094077 1.093661 1.093403 R6 1.102023 1.101545 1.101217 1.101192 1.101380 R7 1.434377 1.434540 1.434005 1.433150 1.432109 R8 1.096474 1.096071 1.095697 1.095370 1.095073 R9 1.094647 1.094696 1.094905 1.095331 1.095907 R10 0.962660 0.962785 0.962894 0.962926 0.962871 R11 1.091337 1.091299 1.091291 1.091289 1.091280 R12 1.093390 1.093317 1.093281 1.093199 1.093103 R13 1.102106 1.102034 1.102049 1.102110 1.102177 A1 113.023313 112.967062 112.944196 112.973058 113.051527 A2 108.704947 108.842232 108.940210 108.983752 109.011287 A3 109.218477 109.170183 109.213257 109.318880 109.435600 A4 111.831858 111.999906 111.968098 111.805290 111.557665 A5 107.222912 106.982794 106.980008 107.176639 107.497418 A6 113.470153 113.450698 113.312234 113.110707 112.927399 A7 108.810471 109.208696 109.697859 110.169576 110.514172 A8 108.301943 108.104018 107.883761 107.675251 107.516352 A9 107.005143 106.910116 106.846584 106.785249 106.735591 A10 108.223067 108.394546 108.465338 108.464558 108.409583 A11 109.747529 109.981587 110.297685 110.630570 110.892487 A12 109.507847 109.432808 109.353815 109.246639 109.137928 A13 109.460336 109.385334 109.519302 109.817387 110.200385 A14 111.252743 111.262241 111.098638 110.823640 110.501903 A15 108.637730 108.378684 108.106848 107.861471 107.698506 A16 108.996192 108.906852 108.825529 108.777544 108.769583 A17 109.578072 109.566101 109.564495 109.573899 109.578133 A18 109.407278 109.358842 109.356862 109.366890 109.392799 A19 113.967782 113.978596 113.966112 113.938929 113.904604 A20 107.667014 107.685204 107.692955 107.695284 107.694243 A21 108.356718 108.384552 108.398629 108.407136 108.410738 A22 107.665315 107.670463 107.665874 107.663974 107.666894 D1 -178.865296 -179.341441 -179.673498 179.876979 179.152316 D2 61.935700 61.027178 60.115442 59.054895 57.845331 D3 -55.994708 -56.618102 -57.370963 -58.367936 -59.617164 D4 -57.433403 -57.911077 -58.134288 -58.399277 -58.902878 D5 -176.632407 -177.542458 -178.345348 -179.221361 179.790137 D6 65.437185 64.812262 64.168246 63.355808 62.327642 D7 176.806846 176.848566 176.748055 176.557693 176.353718 D8 -65.365902 -65.337605 -65.430825 -65.606973 -65.794496 D9 55.212253 55.219340 55.110429 54.920879 54.732824 D10 55.665296 55.603718 55.363166 55.022914 54.647303 D11 173.492548 173.417547 173.184285 172.858247 172.499090 D12 -65.929297 -66.025508 -66.274461 -66.613901 -66.973591 D13 89.999755 98.999776 107.999787 116.999848 125.999851 D14 -150.603724 -141.454725 -132.060439 -122.494308 -112.896298 D15 -31.433190 -22.505222 -13.301266 -3.901277 5.586991 D16 -151.743303 -142.682508 -133.387396 -123.934240 -114.462960 D17 -32.346783 -23.137008 -13.447623 -3.428395 6.640891 D18 86.823752 95.812495 105.311550 115.164636 125.124180 D19 -35.761457 -26.708284 -17.348991 -7.833650 1.672412 D20 83.635064 92.837216 102.590783 112.672195 122.776263 D21 -157.194402 -148.213281 -138.650045 -128.734774 -118.740448 D22 -170.770225 -172.981044 -175.996411 -179.486094 176.946568 D23 69.652366 67.099996 63.579109 59.504659 55.416351 D24 -50.420837 -52.607969 -55.775517 -59.564763 -63.492517 16 17 18 19 20 Eigenvalues -- -0.775630 -0.776463 -0.777433 -0.778269 -0.778767 R1 1.460394 1.459556 1.458785 1.458513 1.458478 R2 1.458026 1.457992 1.458019 1.458232 1.458504 R3 1.015218 1.014970 1.014812 1.014769 1.014874 R4 1.531039 1.528311 1.525057 1.522021 1.519916 R5 1.093273 1.093271 1.093318 1.093438 1.093591 R6 1.101706 1.102021 1.102285 1.102363 1.102407 R7 1.430975 1.429955 1.428983 1.428196 1.427773 R8 1.094882 1.094767 1.094728 1.094781 1.094957 R9 1.096620 1.097376 1.098113 1.098682 1.098983 R10 0.962762 0.962557 0.962375 0.962215 0.962127 R11 1.091281 1.091287 1.091293 1.091312 1.091298 R12 1.093007 1.092902 1.092831 1.092750 1.092719 R13 1.102238 1.102231 1.102212 1.102142 1.102095 A1 113.158263 113.262250 113.343684 113.374791 113.352675 A2 109.061786 109.123252 109.210618 109.302470 109.402141 A3 109.533822 109.576015 109.573063 109.503919 109.400049 A4 111.265388 110.963614 110.675495 110.478270 110.444941 A5 107.848551 108.169668 108.386727 108.479955 108.446018 A6 112.829190 112.834915 112.944835 113.107798 113.263181 A7 110.655428 110.577703 110.296992 109.822025 109.206358 A8 107.452086 107.514833 107.737476 108.109382 108.585004 A9 106.713231 106.708909 106.725705 106.754091 106.772182 A10 108.305188 108.198134 108.044028 107.925190 107.795030 A11 111.004179 110.963362 110.721501 110.310309 109.836372 A12 109.062460 109.024426 109.114984 109.309658 109.598675 A13 110.605802 110.962474 111.221935 111.353865 111.350927 A14 110.225006 110.057910 110.033462 110.141799 110.334907 A15 107.631196 107.621199 107.691605 107.790762 107.920262 A16 108.790791 108.851478 108.893747 108.929122 108.933893 A17 109.582882 109.583014 109.580836 109.576875 109.563463 A18 109.422715 109.448705 109.461212 109.454034 109.437837 A19 113.877284 113.851730 113.843916 113.844391 113.868027 A20 107.688344 107.683509 107.679648 107.683139 107.687666 A21 108.406651 108.397396 108.388613 108.378446 108.378095 A22 107.670097 107.684399 107.694650 107.712510 107.713925 D1 178.197967 177.155811 176.193089 175.440733 175.127435 D2 56.665737 55.696817 55.118590 55.012087 55.494253 D3 -60.937771 -62.112254 -62.918695 -63.220684 -62.833191 D4 -59.623248 -60.495950 -61.342829 -62.095439 -62.484726 D5 178.844522 178.045055 177.582673 177.475915 177.882093 D6 61.241014 60.235984 59.545387 59.243144 59.554649 D7 176.211054 176.092978 176.100927 176.141238 176.274026 D8 -65.923921 -66.032477 -66.023123 -65.985134 -65.864269 D9 54.610796 54.522208 54.548498 54.604538 54.731390 D10 54.296300 53.997006 53.838162 53.789182 53.885025 D11 172.161325 171.871550 171.714111 171.662810 171.746730 D12 -67.303958 -67.573764 -67.714267 -67.747518 -67.657611 D13 134.999783 144.000032 153.000227 162.000169 171.000141 D14 -103.392810 -94.045874 -84.975846 -76.142964 -67.514627 D15 15.027956 24.314468 33.382172 42.209920 50.887810 D16 -105.118793 -95.964543 -87.063434 -78.377641 -69.826679 D17 16.488613 25.989550 34.960492 43.479226 51.658554 D18 134.909380 144.349892 153.318511 161.832110 170.060990 D19 11.028643 20.172102 29.069726 37.743477 46.246724 D20 132.636050 142.126195 151.093653 159.600344 167.731957 D21 -108.943183 -99.513463 -90.548329 -82.046772 -73.865607 D22 173.750266 171.257458 170.066225 170.334793 172.555074 D23 51.898057 49.302819 48.350828 49.125067 52.016559 D24 -67.008193 -69.709051 -70.897052 -70.401756 -67.798151 21 22 23 24 25 Eigenvalues -- -0.778834 -0.778483 -0.777786 -0.776841 -0.775797 R1 1.458840 1.459190 1.459902 1.460552 1.461293 R2 1.458856 1.458984 1.459231 1.459138 1.459208 R3 1.015065 1.015272 1.015519 1.015645 1.015721 R4 1.519095 1.519571 1.521074 1.523552 1.526339 R5 1.093778 1.093919 1.093987 1.093848 1.093573 R6 1.102295 1.102233 1.102195 1.102174 1.102278 R7 1.427636 1.427945 1.428554 1.429340 1.430051 R8 1.095176 1.095431 1.095660 1.095880 1.096080 R9 1.098986 1.098632 1.098047 1.097379 1.096769 R10 0.962120 0.962168 0.962255 0.962407 0.962601 R11 1.091297 1.091295 1.091280 1.091297 1.091245 R12 1.092691 1.092717 1.092746 1.092784 1.092838 R13 1.102037 1.102047 1.102022 1.102084 1.102116 A1 113.259851 113.157561 113.023366 112.940370 112.868080 A2 109.498583 109.617616 109.702649 109.770722 109.776004 A3 109.270951 109.168074 109.077966 109.055552 109.051793 A4 110.565012 110.857488 111.147850 111.405973 111.603912 A5 108.303825 108.110883 107.898518 107.727626 107.637961 A6 113.358701 113.391516 113.329354 113.189412 112.963360 A7 108.573841 107.940364 107.464101 107.144928 107.034755 A8 109.075017 109.506970 109.920487 110.256570 110.486963 A9 106.794424 106.803801 106.797038 106.793121 106.774901 A10 107.709273 107.611846 107.642084 107.754384 107.926363 A11 109.351300 108.979233 108.674236 108.475980 108.427399 A12 109.958623 110.364842 110.736626 111.030704 111.182030 A13 111.232217 111.026324 110.760722 110.489504 110.251918 A14 110.522806 110.640270 110.669978 110.613226 110.477936 A15 108.062934 108.212944 108.346598 108.460623 108.555574 A16 108.936130 108.941115 108.947868 108.924020 108.870270 A17 109.551015 109.549816 109.545655 109.550516 109.547916 A18 109.407241 109.368802 109.325437 109.292902 109.269754 A19 113.889526 113.925714 113.942758 113.973333 113.967227 A20 107.701434 107.712842 107.732259 107.743942 107.762824 A21 108.378612 108.383132 108.399588 108.397314 108.424424 A22 107.721711 107.708523 107.704099 107.691146 107.678730 D1 175.395832 176.218523 177.437405 178.509311 179.318258 D2 56.550756 58.091737 59.851663 61.268387 62.154284 D3 -61.767611 -60.129387 -58.182885 -56.566260 -55.467654 D4 -62.376140 -61.669586 -60.597225 -59.561916 -58.803614 D5 178.778785 -179.796371 -178.182967 -176.802841 -175.967587 D6 60.460417 61.982505 63.782485 65.362513 66.410474 D7 176.376484 176.601790 176.717715 176.908070 176.904155 D8 -65.770414 -65.554566 -65.443004 -65.254748 -65.250888 D9 54.827558 55.022969 55.108927 55.277513 55.244654 D10 54.021717 54.238971 54.402392 54.577973 54.618859 D11 171.874819 172.082614 172.241673 172.415156 172.463816 D12 -67.527209 -67.339851 -67.206396 -67.052584 -67.040642 D13 179.999962 -171.000065 -162.000162 -153.000167 -144.000170 D14 -58.997744 -50.518618 -41.992412 -33.363482 -24.576820 D15 59.502697 68.180964 76.904202 85.724562 94.687669 D16 -61.318969 -52.769700 -44.150842 -35.406436 -26.472093 D17 59.683325 67.711747 75.856908 84.230248 92.951258 D18 178.183765 -173.588671 -165.246479 -156.681708 -147.784254 D19 54.703336 63.147465 71.713450 80.451228 89.422260 D20 175.705630 -176.371088 -168.278800 -159.912088 -151.154390 D21 -65.793930 -57.671506 -49.382187 -40.824044 -31.889901 D22 176.589291 -178.520268 -174.648295 -172.947252 -173.443220 D23 56.771988 62.297883 66.674268 68.701565 68.296273 D24 -63.269177 -57.874533 -53.510929 -51.411930 -51.694434 26 27 28 29 30 Eigenvalues -- -0.774848 -0.774196 -0.773995 -0.774278 -0.774933 R1 1.461758 1.461923 1.461801 1.461337 1.460457 R2 1.458829 1.458539 1.458254 1.457851 1.457504 R3 1.015604 1.015406 1.015171 1.014912 1.014731 R4 1.529101 1.530779 1.530843 1.528997 1.525837 R5 1.093203 1.092865 1.092671 1.092661 1.092888 R6 1.102358 1.102629 1.103017 1.103496 1.104085 R7 1.430536 1.430821 1.430712 1.430303 1.429380 R8 1.096098 1.096094 1.096142 1.096211 1.096541 R9 1.096400 1.096192 1.096213 1.096431 1.096784 R10 0.962811 0.962946 0.962984 0.962869 0.962664 R11 1.091274 1.091262 1.091259 1.091281 1.091293 R12 1.092853 1.092848 1.092835 1.092809 1.092800 R13 1.102285 1.102452 1.102632 1.102832 1.103012 A1 112.866522 112.893936 112.956055 113.062929 113.181004 A2 109.727479 109.632583 109.513209 109.405560 109.343631 A3 109.110019 109.175051 109.261392 109.354081 109.462722 A4 111.753047 111.896933 111.993385 112.102413 112.190103 A5 107.662193 107.802152 108.035447 108.278201 108.470608 A6 112.678187 112.376186 112.111149 111.951051 111.933641 A7 107.094750 107.248381 107.456246 107.634043 107.784406 A8 110.556871 110.459511 110.222563 109.871031 109.456490 A9 106.765994 106.751207 106.746680 106.752399 106.768538 A10 108.135605 108.308489 108.449584 108.607809 108.752397 A11 108.503171 108.742723 109.070690 109.386187 109.641721 A12 111.176641 111.027873 110.739406 110.370431 109.949510 A13 110.128488 110.129485 110.257243 110.474397 110.702425 A14 110.291171 110.056770 109.836640 109.669226 109.625699 A15 108.587878 108.564255 108.482718 108.330283 108.162304 A16 108.830693 108.812750 108.824826 108.927811 109.031083 A17 109.563156 109.570554 109.580119 109.595645 109.602829 A18 109.278384 109.294355 109.322241 109.351120 109.377263 A19 113.974857 113.960157 113.939999 113.930657 113.937921 A20 107.762351 107.764517 107.757487 107.741764 107.717941 A21 108.404519 108.397739 108.383454 108.358042 108.334571 A22 107.666633 107.663065 107.667135 107.671986 107.676321 D1 179.277692 178.752990 177.898801 176.801706 175.906587 D2 61.942151 61.061881 59.751025 58.215982 56.957719 D3 -55.519446 -56.296450 -57.595651 -59.196870 -60.585361 D4 -58.805458 -59.296289 -60.083296 -61.066219 -61.785862 D5 -176.140999 -176.987398 -178.231073 -179.651943 179.265271 D6 66.397404 65.654271 64.422252 62.935204 61.722190 D7 176.807318 176.592065 176.295338 176.082883 175.943071 D8 -65.334347 -65.533281 -65.816549 -66.021983 -66.171077 D9 55.157012 54.955217 54.683826 54.499216 54.379440 D10 54.543343 54.384232 54.136107 53.921993 53.701937 D11 172.401677 172.258885 172.024220 171.817128 171.587790 D12 -67.106963 -67.252617 -67.475405 -67.661674 -67.861693 D13 -135.000203 -126.000146 -117.000224 -108.000125 -99.000084 D14 -15.563081 -6.326145 3.100746 12.646522 22.169096 D15 103.785747 113.055290 122.413317 131.743936 140.961828 D16 -17.323598 -7.978154 1.491517 10.965705 20.351572 D17 102.113525 111.695848 121.592486 131.612351 141.520751 D18 -138.537648 -128.922718 -119.094942 -109.290234 -99.686516 D19 98.630666 107.994350 117.450846 126.845372 136.114567 D20 -141.932211 -132.331649 -122.448184 -112.507981 -102.716253 D21 -22.583383 -12.950214 -3.135613 6.589433 16.076479 D22 -175.605466 -178.781500 177.410273 173.508943 170.011349 D23 65.988512 62.418771 58.051786 53.537299 49.494757 D24 -53.844164 -57.237111 -61.444882 -65.800907 -69.749901 31 32 33 34 35 Eigenvalues -- -0.775712 -0.776319 -0.776552 -0.776335 -0.775626 R1 1.459175 1.457677 1.456014 1.454586 1.453624 R2 1.457079 1.456702 1.456162 1.455746 1.455283 R3 1.014654 1.014667 1.014727 1.014788 1.014700 R4 1.522361 1.519335 1.517530 1.517176 1.518650 R5 1.093304 1.093894 1.094490 1.095082 1.095669 R6 1.104665 1.105291 1.105904 1.106394 1.106412 R7 1.427989 1.426320 1.424729 1.423944 1.423808 R8 1.097128 1.098091 1.099259 1.100106 1.100375 R9 1.097149 1.097451 1.097520 1.097327 1.097031 R10 0.962423 0.962302 0.962360 0.962430 0.962507 R11 1.091312 1.091305 1.091290 1.091264 1.091270 R12 1.092820 1.092884 1.093021 1.093188 1.093394 R13 1.103190 1.103349 1.103540 1.103640 1.103680 A1 113.294446 113.337074 113.317990 113.273086 113.249795 A2 109.351350 109.443589 109.628397 109.889669 110.213232 A3 109.575905 109.697416 109.861621 110.062345 110.308571 A4 112.274537 112.489261 112.753006 112.981441 113.129582 A5 108.529183 108.441995 108.251974 107.996206 107.703936 A6 112.081233 112.321888 112.569778 112.823165 113.061327 A7 107.919015 108.065407 108.311952 108.614816 108.937541 A8 109.015407 108.506188 107.933459 107.430493 107.087955 A9 106.788885 106.775950 106.776341 106.749788 106.678310 A10 108.917591 109.187041 109.555020 109.922666 110.198889 A11 109.793419 109.793779 109.716204 109.583411 109.402430 A12 109.513403 109.073503 108.621638 108.356848 108.329678 A13 110.847926 110.857201 110.693781 110.377103 109.976756 A14 109.754810 110.065907 110.497049 110.923425 111.284132 A15 107.997941 107.834932 107.712888 107.620392 107.584072 A16 109.119345 109.094637 108.937210 108.737850 108.573205 A17 109.606990 109.602991 109.610750 109.617489 109.624105 A18 109.396409 109.413400 109.430141 109.429931 109.420120 A19 113.967297 113.995386 114.023399 114.048243 114.090956 A20 107.687023 107.656686 107.624954 107.600928 107.579603 A21 108.311441 108.305896 108.312342 108.337811 108.358984 A22 107.673801 107.664970 107.633516 107.597340 107.553840 D1 175.412647 176.186815 178.729628 -177.678880 -173.851985 D2 56.206958 56.724538 58.923579 62.167269 65.697070 D3 -61.485044 -61.038528 -58.864907 -55.573003 -51.905435 D4 -62.050259 -61.021497 -58.141784 -54.124649 -49.745745 D5 178.744052 179.516226 -177.947833 -174.278500 -170.196691 D6 61.052050 61.753160 64.263681 67.981228 72.200804 D7 175.927721 175.979540 176.192611 176.551162 177.041918 D8 -66.210205 -66.187517 -65.998525 -65.665283 -65.202286 D9 54.370648 54.413191 54.592771 54.896087 55.324782 D10 53.515316 53.328295 53.192613 53.091737 52.987697 D11 171.377391 171.161237 171.001478 170.875292 170.743493 D12 -68.041757 -68.238054 -68.407227 -68.563338 -68.729438 D13 -90.000201 -80.999976 -72.000173 -63.000162 -54.000195 D14 31.545183 40.728311 49.711848 58.469246 67.032212 D15 149.965349 158.688369 167.215493 175.635115 -175.960945 D16 29.562257 38.681196 47.771261 56.798883 65.746042 D17 151.107641 160.409483 169.483282 178.268290 -173.221551 D18 -90.472193 -81.630459 -73.013072 -64.565840 -56.214709 D19 145.190589 154.106227 163.027415 171.917212 -179.235547 D20 -93.264027 -84.165485 -75.260564 -66.613380 -58.203140 D21 25.156139 33.794572 42.243081 50.552489 58.803703 D22 168.045676 169.624925 175.673051 -178.321992 -175.584514 D23 47.144516 48.541833 54.550040 60.684502 63.727019 D24 -72.069286 -70.674324 -64.686947 -58.506831 -55.389486 36 37 38 39 40 Eigenvalues -- -0.774454 -0.772967 -0.771403 -0.770071 -0.769309 R1 1.453323 1.453631 1.454132 1.454428 1.454449 R2 1.454737 1.454035 1.453270 1.452675 1.452254 R3 1.014335 1.013679 1.012972 1.012469 1.012190 R4 1.522058 1.527418 1.534313 1.541524 1.547088 R5 1.096157 1.096408 1.096310 1.095869 1.095262 R6 1.105973 1.105199 1.104426 1.104058 1.104145 R7 1.424351 1.425521 1.426949 1.428227 1.429267 R8 1.100096 1.099308 1.098180 1.096943 1.095759 R9 1.096678 1.096243 1.095762 1.095324 1.095088 R10 0.962572 0.962572 0.962489 0.962349 0.962204 R11 1.091295 1.091329 1.091359 1.091364 1.091358 R12 1.093623 1.093848 1.094033 1.094125 1.094151 R13 1.103680 1.103706 1.103790 1.103935 1.104104 A1 113.268617 113.338882 113.408849 113.384066 113.299090 A2 110.552253 110.823361 110.924353 110.819799 110.578466 A3 110.646915 111.073624 111.481863 111.736287 111.841288 A4 113.196662 113.209655 113.230028 113.295094 113.291427 A5 107.485293 107.405448 107.456746 107.609845 107.906798 A6 113.182382 113.106377 112.836222 112.422282 111.929961 A7 109.258081 109.516442 109.656576 109.685782 109.612411 A8 106.922281 106.953010 107.145912 107.421038 107.746291 A9 106.559444 106.417484 106.280571 106.162514 106.103878 A10 110.339955 110.383691 110.415213 110.494277 110.508305 A11 109.242355 109.166077 109.181145 109.248529 109.311237 A12 108.520591 108.839925 109.179430 109.437096 109.647513 A13 109.573348 109.239811 109.056030 109.086753 109.350014 A14 111.501728 111.507962 111.272393 110.824198 110.242916 A15 107.594878 107.636471 107.673253 107.690795 107.728309 A16 108.434977 108.324535 108.249635 108.217667 108.246946 A17 109.627862 109.625783 109.615465 109.599564 109.595890 A18 109.421795 109.462288 109.544281 109.642084 109.733339 A19 114.127791 114.142689 114.125927 114.074279 113.996078 A20 107.560020 107.540486 107.524135 107.521757 107.531286 A21 108.379761 108.390984 108.393167 108.394477 108.396192 A22 107.506501 107.458432 107.416286 107.388589 107.371463 D1 -169.623155 -165.579308 -162.856005 -162.027082 -162.640305 D2 69.632359 73.399144 75.898340 76.542896 75.816481 D3 -47.752525 -43.716280 -40.928417 -40.002347 -40.563946 D4 -44.793236 -39.911886 -36.503365 -35.436831 -36.173053 D5 -165.537722 -160.933434 -157.749020 -156.866853 -157.716266 D6 77.077394 81.951142 85.424223 86.587904 85.903307 D7 177.524889 177.808095 177.798480 177.496169 177.084607 D8 -64.739876 -64.457749 -64.444967 -64.701830 -65.050003 D9 55.752333 56.012133 56.019084 55.762883 55.406103 D10 52.746155 52.274496 51.741296 51.390965 51.288645 D11 170.481390 170.008651 169.497849 169.192966 169.154035 D12 -69.026401 -69.521467 -70.038100 -70.342322 -70.389859 D13 -45.000197 -36.000223 -27.000248 -18.000226 -9.000180 D14 75.519449 84.086675 92.889143 102.018384 111.392404 D15 -167.441699 -158.686963 -149.638346 -140.300584 -130.721895 D16 74.734253 83.821080 92.997698 102.256531 111.581246 D17 -164.746101 -156.092022 -147.112911 -137.724859 -128.026171 D18 -47.707249 -38.865660 -29.640400 -20.043827 -10.140469 D19 -170.313421 -161.247623 -152.058074 -142.775098 -133.381274 D20 -49.793776 -41.160725 -32.168683 -22.756488 -12.988691 D21 67.245076 76.065637 85.303828 94.924545 104.897011 D22 -175.933258 -178.046199 179.120135 176.001276 172.549754 D23 63.745696 61.911268 59.155403 55.885529 52.180373 D24 -55.259734 -56.934562 -59.474900 -62.515511 -66.080488 41 Eigenvalues -- -0.769378 R1 1.454159 R2 1.452001 R3 1.012053 R4 1.549555 R5 1.094711 R6 1.104637 R7 1.430015 R8 1.094815 R9 1.095099 R10 0.962029 R11 1.091338 R12 1.094114 R13 1.104258 A1 113.199952 A2 110.248406 A3 111.833187 A4 113.219888 A5 108.332595 A6 111.430059 A7 109.475104 A8 108.043183 A9 106.090076 A10 110.470379 A11 109.365189 A12 109.771936 A13 109.783992 A14 109.617965 A15 107.785517 A16 108.349564 A17 109.596822 A18 109.815802 A19 113.904615 A20 107.545699 A21 108.396339 A22 107.369526 D1 -163.979356 D2 74.397299 D3 -41.943283 D4 -37.866114 D5 -159.489459 D6 84.169959 D7 176.615452 D8 -65.452147 D9 54.999356 D10 51.350995 D11 169.283396 D12 -70.265101 D13 -0.000067 D14 120.941160 D15 -120.998635 D16 120.979803 D17 -118.078970 D18 -0.018765 D19 -123.909586 D20 -2.968359 D21 115.091846 D22 169.198823 D23 48.507249 D24 -69.711044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.567496 -0.427473 0.847417 2 6 0 0.365960 0.684935 0.771338 3 6 0 1.683263 0.431201 1.546872 4 8 0 1.661229 -0.859994 2.161098 5 1 0 2.545311 -1.056007 2.485869 6 6 0 -1.618011 -0.362092 -0.152808 7 1 0 -2.246723 -1.251317 -0.081974 8 1 0 -2.254705 0.507786 0.034329 9 1 0 -1.244898 -0.280732 -1.188933 10 1 0 -0.067985 -1.306941 0.811697 11 1 0 2.529957 0.498548 0.856079 12 1 0 1.815563 1.201190 2.314241 13 1 0 -0.127374 1.576394 1.171729 14 1 0 0.625708 0.922957 -0.275609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.454159 0.000000 3 C 2.508481 1.549555 0.000000 4 O 2.622985 2.448665 1.430015 0.000000 5 H 3.573395 3.274151 1.958732 0.962029 0.000000 6 C 1.452001 2.426201 3.796925 4.044191 4.977689 7 H 2.088609 3.362042 4.574800 4.522896 5.440179 8 H 2.093440 2.728085 4.219152 4.661384 5.612099 9 H 2.151075 2.714781 4.070086 4.472563 5.335813 10 H 1.012053 2.038996 2.574585 2.238487 3.113702 11 H 3.232925 2.173661 1.094815 2.074463 2.252353 12 H 3.237760 2.179087 1.095099 2.072620 2.378430 13 H 2.077106 1.094711 2.174995 3.180241 3.974889 14 H 2.123343 1.104637 2.163720 3.191984 3.902171 6 7 8 9 10 6 C 0.000000 7 H 1.091338 0.000000 8 H 1.094114 1.762962 0.000000 9 H 1.104258 1.780743 1.771395 0.000000 10 H 2.055624 2.355555 2.946061 2.537862 0.000000 11 H 4.354790 5.172875 4.854724 4.363356 3.164026 12 H 4.507729 5.315901 4.716555 4.882084 3.477947 13 H 2.781030 3.749582 2.638397 3.204762 2.906333 14 H 2.588573 3.607745 2.926638 2.404619 2.576022 11 12 13 14 11 H 0.000000 12 H 1.769266 0.000000 13 H 2.884925 2.284976 0.000000 14 H 2.255439 2.863650 1.757527 0.000000 Symmetry turned off by external request. Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1734580 2.7092675 2.3303176 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12987 -14.28795 -10.22256 -10.19211 -10.18012 Alpha occ. eigenvalues -- -1.02973 -0.89691 -0.74064 -0.65730 -0.60488 Alpha occ. eigenvalues -- -0.52377 -0.48907 -0.46866 -0.42867 -0.42504 Alpha occ. eigenvalues -- -0.38858 -0.37001 -0.36425 -0.33840 -0.28465 Alpha occ. eigenvalues -- -0.21566 Alpha virt. eigenvalues -- -0.00692 0.01477 0.02016 0.03505 0.04546 Alpha virt. eigenvalues -- 0.05005 0.06400 0.07564 0.08702 0.09069 Alpha virt. eigenvalues -- 0.11472 0.12282 0.14194 0.15995 0.16129 Alpha virt. eigenvalues -- 0.16575 0.17415 0.18376 0.19763 0.20717 Alpha virt. eigenvalues -- 0.22139 0.22573 0.23500 0.23650 0.24906 Alpha virt. eigenvalues -- 0.25330 0.25848 0.27594 0.28430 0.29760 Alpha virt. eigenvalues -- 0.32112 0.34491 0.41069 0.41471 0.42732 Alpha virt. eigenvalues -- 0.44332 0.46651 0.47755 0.50142 0.52869 Alpha virt. eigenvalues -- 0.53812 0.55064 0.56716 0.59741 0.60982 Alpha virt. eigenvalues -- 0.62064 0.63118 0.64176 0.66026 0.66937 Alpha virt. eigenvalues -- 0.68021 0.70842 0.71934 0.74379 0.78758 Alpha virt. eigenvalues -- 0.79768 0.81639 0.90402 0.93993 0.96519 Alpha virt. eigenvalues -- 0.98477 0.99456 1.02290 1.05364 1.06453 Alpha virt. eigenvalues -- 1.09144 1.11267 1.14432 1.19459 1.20457 Alpha virt. eigenvalues -- 1.21668 1.22633 1.26897 1.30279 1.33046 Alpha virt. eigenvalues -- 1.34691 1.40662 1.40753 1.45886 1.48466 Alpha virt. eigenvalues -- 1.51793 1.53993 1.54984 1.64925 1.67550 Alpha virt. eigenvalues -- 1.71494 1.78680 1.79476 1.80564 1.84731 Alpha virt. eigenvalues -- 1.87117 1.90207 1.91455 1.96081 1.99186 Alpha virt. eigenvalues -- 2.02697 2.05459 2.10780 2.14462 2.16170 Alpha virt. eigenvalues -- 2.19058 2.20960 2.23111 2.25921 2.29848 Alpha virt. eigenvalues -- 2.32682 2.33674 2.37637 2.42068 2.42834 Alpha virt. eigenvalues -- 2.51036 2.53693 2.61677 2.66026 2.67315 Alpha virt. eigenvalues -- 2.68963 2.70868 2.73977 2.76170 2.85089 Alpha virt. eigenvalues -- 2.88126 2.93199 2.97164 3.03773 3.15822 Alpha virt. eigenvalues -- 3.22347 3.24948 3.29238 3.35406 3.38000 Alpha virt. eigenvalues -- 3.39138 3.43668 3.47099 3.47714 3.51338 Alpha virt. eigenvalues -- 3.58650 3.62190 3.65934 3.72155 3.73973 Alpha virt. eigenvalues -- 3.82757 3.87511 4.11372 4.17054 4.22267 Alpha virt. eigenvalues -- 4.25264 4.36350 4.42727 4.93860 5.00749 Alpha virt. eigenvalues -- 5.03754 5.10500 5.18596 5.23724 5.33992 Alpha virt. eigenvalues -- 5.38801 5.44469 5.81347 6.88701 6.98977 Alpha virt. eigenvalues -- 7.03034 7.13500 7.32447 23.89973 23.93452 Alpha virt. eigenvalues -- 24.06174 35.60468 49.94489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.670012 0.270242 -0.021681 0.033488 -0.010532 0.281917 2 C 0.270242 5.075373 0.221754 -0.117385 0.032342 -0.137153 3 C -0.021681 0.221754 4.918494 0.226333 -0.002195 -0.005380 4 O 0.033488 -0.117385 0.226333 8.202983 0.183601 0.005706 5 H -0.010532 0.032342 -0.002195 0.183601 0.550047 -0.000277 6 C 0.281917 -0.137153 -0.005380 0.005706 -0.000277 4.862524 7 H -0.045542 0.011055 0.000678 -0.000186 -0.000042 0.411645 8 H -0.047197 -0.013151 0.003280 -0.000844 -0.000028 0.425648 9 H -0.073076 0.013719 -0.006471 0.001525 0.000044 0.407957 10 H 0.390622 -0.042447 -0.011531 -0.011030 -0.002596 -0.030360 11 H 0.004959 -0.052122 0.432017 -0.044692 -0.015896 0.001536 12 H 0.005496 -0.076907 0.458247 -0.043877 -0.002451 -0.000436 13 H -0.033725 0.410576 -0.035272 0.001025 -0.000589 0.003110 14 H -0.115520 0.464342 -0.064981 0.008503 0.000520 0.003200 7 8 9 10 11 12 1 N -0.045542 -0.047197 -0.073076 0.390622 0.004959 0.005496 2 C 0.011055 -0.013151 0.013719 -0.042447 -0.052122 -0.076907 3 C 0.000678 0.003280 -0.006471 -0.011531 0.432017 0.458247 4 O -0.000186 -0.000844 0.001525 -0.011030 -0.044692 -0.043877 5 H -0.000042 -0.000028 0.000044 -0.002596 -0.015896 -0.002451 6 C 0.411645 0.425648 0.407957 -0.030360 0.001536 -0.000436 7 H 0.578998 -0.022741 -0.037530 -0.007346 0.000043 0.000023 8 H -0.022741 0.593141 -0.055204 0.006879 0.000050 -0.000073 9 H -0.037530 -0.055204 0.636994 -0.000908 -0.000028 -0.000022 10 H -0.007346 0.006879 -0.000908 0.483922 0.002628 -0.001547 11 H 0.000043 0.000050 -0.000028 0.002628 0.650801 -0.063890 12 H 0.000023 -0.000073 -0.000022 -0.001547 -0.063890 0.635468 13 H -0.000101 0.006727 -0.003902 0.006454 0.008196 -0.015840 14 H -0.000251 -0.005867 0.022963 0.000969 -0.019583 0.007965 13 14 1 N -0.033725 -0.115520 2 C 0.410576 0.464342 3 C -0.035272 -0.064981 4 O 0.001025 0.008503 5 H -0.000589 0.000520 6 C 0.003110 0.003200 7 H -0.000101 -0.000251 8 H 0.006727 -0.005867 9 H -0.003902 0.022963 10 H 0.006454 0.000969 11 H 0.008196 -0.019583 12 H -0.015840 0.007965 13 H 0.627787 -0.069849 14 H -0.069849 0.698007 Mulliken charges: 1 1 N -0.309463 2 C -0.060236 3 C -0.113291 4 O -0.445150 5 H 0.268050 6 C -0.229637 7 H 0.111299 8 H 0.109380 9 H 0.093941 10 H 0.216293 11 H 0.095981 12 H 0.097845 13 H 0.095403 14 H 0.069583 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.093170 2 C 0.104750 3 C 0.080536 4 O -0.177099 6 C 0.084983 Electronic spatial extent (au): = 727.2702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9182 Y= 0.6022 Z= -0.7578 Tot= 2.1486 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.6826 YY= -31.9805 ZZ= -35.5916 XY= -0.4771 XZ= 5.1784 YZ= 1.8994 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7356 YY= -0.5622 ZZ= -4.1734 XY= -0.4771 XZ= 5.1784 YZ= 1.8994 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5828 YYY= 4.6399 ZZZ= -98.6188 XYY= -8.8136 XXY= -2.9154 XXZ= -16.6709 XZZ= 5.2555 YZZ= 5.6674 YYZ= -29.8781 XYZ= -3.3729 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.8729 YYYY= -128.9987 ZZZZ= -381.2164 XXXY= -33.1608 XXXZ= -75.6806 YYYX= -13.9709 YYYZ= 12.0747 ZZZX= -95.0897 ZZZY= 17.8175 XXYY= -86.2178 XXZZ= -96.0911 YYZZ= -81.4905 XXYZ= -10.8833 YYXZ= -38.0093 ZZXY= -15.6375 N-N= 1.914507654775D+02 E-N=-9.662196293499D+02 KE= 2.487318810419D+02 B after Tr= -0.801474 1.070876 1.293352 Rot= -0.546963 0.718420 0.018776 0.429363 Ang= 246.32 deg. Final structure in terms of initial Z-matrix: N C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 H,1,B9,2,A8,3,D7,0 H,3,B10,4,A9,5,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,1,A11,6,D10,0 H,2,B13,1,A12,6,D11,0 Variables: B1=1.45415919 B2=1.54955502 B3=1.4300152 B4=0.96202866 B5=1.45200106 B6=1.09133761 B7=1.09411411 B8=1.10425839 B9=1.01205317 B10=1.09481492 B11=1.09509944 B12=1.09471056 B13=1.10463679 A1=113.21988811 A2=110.47037944 A3=108.34956386 A4=113.19995205 A5=109.59682239 A6=109.81580177 A7=113.90461518 A8=110.2484063 A9=109.78399207 A10=109.61796485 A11=108.33259451 A12=111.43005945 D1=-0.00006743 D2=169.19882322 D3=-163.97935607 D4=176.61545205 D5=-65.45214709 D6=54.99935561 D7=-37.86611438 D8=48.50724934 D9=-69.71104397 D10=74.39729911 D11=-41.94328301 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Scan\RB3LYP\6-311+G(2d,p)\C3H9N1O1\ANZOVINO\02-Ju n-2026\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\C3H9ON 2-methylaminoethanol\\0,1\N,-0.5674964978,-0.4274726149,0.8474170336\C ,0.3659600071,0.6849346293,0.7713379067\C,1.6832631484,0.4312008968,1. 5468715159\O,1.661228818,-0.8599938903,2.1610978497\H,2.5453112089,-1. 0560070794,2.4858690069\C,-1.6180113021,-0.3620916682,-0.1528084755\H, -2.2467226913,-1.251317298,-0.0819738462\H,-2.2547046226,0.5077859088, 0.0343286447\H,-1.2448975995,-0.2807319075,-1.1889326688\H,-0.06798539 19,-1.3069408292,0.8116969096\H,2.529956658,0.4985477789,0.8560790626\ H,1.8155632577,1.2011901468,2.314241064\H,-0.1273736328,1.5763941299,1 .1717290855\H,0.6257083585,0.9229571558,-0.2756093251\\Version=ES64L-G 16RevC.01\HF=-249.7693761,-249.7703666,-249.7721717,-249.7745718,-249. 7771577,-249.7794221,-249.780972,-249.7815935,-249.7812989,-249.780289 2,-249.7788671,-249.7773668,-249.7761091,-249.7753452,-249.7751974,-24 9.7756296,-249.7764626,-249.7774329,-249.7782688,-249.7787669,-249.778 834,-249.7784832,-249.7777858,-249.7768415,-249.7757973,-249.7748475,- 249.7741964,-249.7739949,-249.7742783,-249.774933,-249.7757117,-249.77 6319,-249.7765519,-249.7763355,-249.7756263,-249.7744544,-249.7729673, -249.7714029,-249.7700713,-249.7693088,-249.7693777\RMSD=8.311e-09,3.2 48e-09,8.072e-09,9.504e-09,5.112e-09,5.262e-09,5.740e-09,4.583e-09,5.8 68e-09,4.371e-09,4.164e-09,3.568e-09,9.027e-09,5.157e-09,5.371e-09,9.2 70e-09,6.622e-09,5.791e-09,3.785e-09,2.704e-09,4.144e-09,3.558e-09,5.8 34e-09,4.343e-09,4.390e-09,6.407e-09,9.636e-09,9.210e-09,6.602e-09,4.7 68e-09,8.236e-09,5.237e-09,4.139e-09,4.189e-09,7.160e-09,4.647e-09,6.7 63e-09,8.868e-09,5.775e-09,8.953e-09,6.082e-09\PG=C01 [X(C3H9N1O1)]\\@ The archive entry for this job was punched. I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 3 hours 24 minutes 27.9 seconds. Elapsed time: 0 days 3 hours 25 minutes 8.4 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 2 14:12:32 2026.