Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/387980/Gau-1300157.inp" -scrdir="/scratch/webmo-1704971/387980/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1300158. 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 19-Jun-2026 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=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//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 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//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------- C3H9ON 2-methylaminoethanol conformer 3 --------------------------------------- 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 1.45629 B2 1.51413 B3 1.43306 B4 0.96207 B5 1.45675 B6 1.0913 B7 1.09349 B8 1.10267 B9 1.01457 B10 1.09649 B11 1.09539 B12 1.09547 B13 1.10433 A1 111.00045 A2 107.83613 A3 109.13373 A4 113.34416 A5 109.59558 A6 109.64047 A7 113.8398 A8 108.28608 A9 110.39501 A10 110.41206 A11 108.78755 A12 112.68382 D1 0. D2 0. D3 147.58944 D4 176.24284 D5 -65.84072 D6 54.77996 D7 -90. D8 -119.80863 D9 119.58303 D10 28.29558 D11 -90.20863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4563 estimate D2E/DX2 ! ! R2 R(1,6) 1.4568 estimate D2E/DX2 ! ! R3 R(1,10) 1.0146 estimate D2E/DX2 ! ! R4 R(2,3) 1.5141 estimate D2E/DX2 ! ! R5 R(2,13) 1.0955 estimate D2E/DX2 ! ! R6 R(2,14) 1.1043 estimate D2E/DX2 ! ! R7 R(3,4) 1.4331 estimate D2E/DX2 ! ! R8 R(3,11) 1.0965 estimate D2E/DX2 ! ! R9 R(3,12) 1.0954 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) 1.0935 estimate D2E/DX2 ! ! R13 R(6,9) 1.1027 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.3442 estimate D2E/DX2 ! ! A2 A(2,1,10) 108.2861 estimate D2E/DX2 ! ! A3 A(6,1,10) 110.0553 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.0005 estimate D2E/DX2 ! ! A5 A(1,2,13) 108.7876 estimate D2E/DX2 ! ! A6 A(1,2,14) 112.6838 estimate D2E/DX2 ! ! A7 A(3,2,13) 108.4836 estimate D2E/DX2 ! ! A8 A(3,2,14) 108.7124 estimate D2E/DX2 ! ! A9 A(13,2,14) 107.0165 estimate D2E/DX2 ! ! A10 A(2,3,4) 107.8361 estimate D2E/DX2 ! ! A11 A(2,3,11) 109.6824 estimate D2E/DX2 ! ! A12 A(2,3,12) 109.4887 estimate D2E/DX2 ! ! A13 A(4,3,11) 110.395 estimate D2E/DX2 ! ! A14 A(4,3,12) 110.4121 estimate D2E/DX2 ! ! A15 A(11,3,12) 109.0103 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.1337 estimate D2E/DX2 ! ! A17 A(1,6,7) 109.5956 estimate D2E/DX2 ! ! A18 A(1,6,8) 109.6405 estimate D2E/DX2 ! ! A19 A(1,6,9) 113.8398 estimate D2E/DX2 ! ! A20 A(7,6,8) 107.6186 estimate D2E/DX2 ! ! A21 A(7,6,9) 108.3131 estimate D2E/DX2 ! ! A22 A(8,6,9) 107.634 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 147.5894 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 28.2956 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -90.2086 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -90.0 estimate D2E/DX2 ! ! D5 D(10,1,2,13) 150.7061 estimate D2E/DX2 ! ! D6 D(10,1,2,14) 32.2019 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 176.2428 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -65.8407 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 54.78 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 54.8199 estimate D2E/DX2 ! ! D11 D(10,1,6,8) 172.7364 estimate D2E/DX2 ! ! D12 D(10,1,6,9) -66.643 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,3,11) 120.2582 estimate D2E/DX2 ! ! D15 D(1,2,3,12) -120.1665 estimate D2E/DX2 ! ! D16 D(13,2,3,4) 119.4759 estimate D2E/DX2 ! ! D17 D(13,2,3,11) -120.2659 estimate D2E/DX2 ! ! D18 D(13,2,3,12) -0.6906 estimate D2E/DX2 ! ! D19 D(14,2,3,4) -124.4832 estimate D2E/DX2 ! ! D20 D(14,2,3,11) -4.225 estimate D2E/DX2 ! ! D21 D(14,2,3,12) 115.3503 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D23 D(11,3,4,5) -119.8086 estimate D2E/DX2 ! ! D24 D(12,3,4,5) 119.583 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 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 1.456294 3 6 0 1.413558 0.000000 1.998921 4 8 0 2.312230 0.000000 0.882659 5 1 0 1.801986 0.000000 0.067038 6 6 0 -1.129159 -0.716878 -0.577242 7 1 0 -1.105773 -0.622232 -1.664177 8 1 0 -1.051407 -1.780563 -0.335884 9 1 0 -2.110827 -0.364127 -0.219788 10 1 0 0.000000 0.963341 -0.318335 11 1 0 1.571892 0.891770 2.616951 12 1 0 1.568763 -0.892782 2.614334 13 1 0 -0.507443 -0.904479 1.809101 14 1 0 -0.542980 0.862174 1.882174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456294 0.000000 3 C 2.448230 1.514130 0.000000 4 O 2.474973 2.382323 1.433057 0.000000 5 H 1.803232 2.275342 1.970545 0.962074 0.000000 6 C 1.456751 2.433965 3.689979 3.806361 3.085551 7 H 2.092700 3.368568 4.489153 4.307701 3.440834 8 H 2.094918 2.736378 3.833768 3.996161 3.387418 9 H 2.153250 2.719821 4.180495 4.572899 3.940172 10 H 1.014575 2.019240 2.880251 2.777916 2.079348 11 H 3.180335 2.147842 1.096488 2.085935 2.711135 12 H 3.176920 2.144559 1.095391 2.085306 2.709274 13 H 2.085288 1.095469 2.131750 3.102729 3.030895 14 H 2.140269 1.104330 2.141265 3.145568 3.088191 6 7 8 9 10 6 C 0.000000 7 H 1.091298 0.000000 8 H 1.093492 1.763250 0.000000 9 H 1.102669 1.778486 1.772608 0.000000 10 H 2.040875 2.355433 2.938499 2.495490 0.000000 11 H 4.481774 5.271637 4.768889 4.815265 3.330446 12 H 4.182808 5.052920 4.044408 4.674516 3.808773 13 H 2.473128 3.535721 2.379996 2.641819 2.876149 14 H 2.980896 3.885461 3.487455 2.894857 2.268766 11 12 13 14 11 H 0.000000 12 H 1.784557 0.000000 13 H 2.864047 2.226919 0.000000 14 H 2.239076 2.841723 1.768521 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.773343 -0.318085 -0.286658 2 6 0 0.055409 0.866915 -0.114211 3 6 0 1.503058 0.487777 0.116353 4 8 0 1.591837 -0.942282 0.089901 5 1 0 0.716597 -1.309725 -0.066713 6 6 0 -2.129476 -0.152624 0.218959 7 1 0 -2.713623 -1.047957 -0.000318 8 1 0 -2.104440 -0.031630 1.305449 9 1 0 -2.658924 0.718208 -0.202010 10 1 0 -0.796048 -0.549711 -1.274179 11 1 0 2.129014 0.924119 -0.671093 12 1 0 1.831473 0.873037 1.087744 13 1 0 -0.301413 1.422874 0.759654 14 1 0 0.002126 1.553226 -0.977740 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9607617 3.0201894 2.5792847 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 195.3211993406 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 on. 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 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 Petite list 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) = -249.768053236 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09124 -14.32051 -10.20647 -10.20097 -10.19961 Alpha occ. eigenvalues -- -1.00332 -0.92066 -0.74689 -0.68000 -0.60657 Alpha occ. eigenvalues -- -0.51833 -0.49118 -0.47393 -0.44934 -0.43232 Alpha occ. eigenvalues -- -0.40531 -0.37754 -0.36711 -0.31453 -0.26396 Alpha occ. eigenvalues -- -0.24919 Alpha virt. eigenvalues -- -0.00680 0.01321 0.01777 0.02846 0.04473 Alpha virt. eigenvalues -- 0.05489 0.05925 0.07180 0.08235 0.09016 Alpha virt. eigenvalues -- 0.10838 0.11295 0.11982 0.15604 0.16119 Alpha virt. eigenvalues -- 0.16468 0.17910 0.18304 0.19676 0.20547 Alpha virt. eigenvalues -- 0.21760 0.21956 0.22491 0.23510 0.24900 Alpha virt. eigenvalues -- 0.25021 0.26819 0.27881 0.29129 0.29881 Alpha virt. eigenvalues -- 0.31966 0.32570 0.37800 0.41754 0.42887 Alpha virt. eigenvalues -- 0.43369 0.44469 0.47618 0.50673 0.52919 Alpha virt. eigenvalues -- 0.53702 0.56036 0.56872 0.59057 0.59341 Alpha virt. eigenvalues -- 0.61837 0.62151 0.62561 0.65421 0.66836 Alpha virt. eigenvalues -- 0.67550 0.70219 0.72728 0.74331 0.75499 Alpha virt. eigenvalues -- 0.78052 0.84129 0.85711 0.89056 0.96553 Alpha virt. eigenvalues -- 0.97317 1.00920 1.03062 1.06468 1.06711 Alpha virt. eigenvalues -- 1.10450 1.13054 1.13445 1.16159 1.19200 Alpha virt. eigenvalues -- 1.22246 1.25592 1.26719 1.27724 1.32067 Alpha virt. eigenvalues -- 1.37074 1.40823 1.43709 1.45423 1.46596 Alpha virt. eigenvalues -- 1.54023 1.55736 1.58654 1.64712 1.67622 Alpha virt. eigenvalues -- 1.73913 1.77557 1.80471 1.81745 1.83233 Alpha virt. eigenvalues -- 1.85677 1.88591 1.91798 1.93495 1.99684 Alpha virt. eigenvalues -- 2.05486 2.06369 2.12557 2.15753 2.18259 Alpha virt. eigenvalues -- 2.19842 2.22166 2.24140 2.29845 2.31640 Alpha virt. eigenvalues -- 2.34101 2.38548 2.39245 2.41474 2.46929 Alpha virt. eigenvalues -- 2.51337 2.59855 2.64713 2.65400 2.66646 Alpha virt. eigenvalues -- 2.69746 2.72638 2.75932 2.78400 2.84556 Alpha virt. eigenvalues -- 2.89297 2.95928 3.04460 3.06111 3.12304 Alpha virt. eigenvalues -- 3.20536 3.25432 3.30428 3.34506 3.37275 Alpha virt. eigenvalues -- 3.38584 3.41111 3.45364 3.48522 3.51903 Alpha virt. eigenvalues -- 3.56643 3.62422 3.65628 3.72132 3.75279 Alpha virt. eigenvalues -- 3.82648 3.88119 4.12055 4.15628 4.20625 Alpha virt. eigenvalues -- 4.22819 4.38854 4.51144 4.90079 4.96796 Alpha virt. eigenvalues -- 5.06115 5.12817 5.18017 5.22868 5.37644 Alpha virt. eigenvalues -- 5.40555 5.56163 5.81888 6.90717 7.04278 Alpha virt. eigenvalues -- 7.07130 7.15674 7.38570 23.92346 23.94321 Alpha virt. eigenvalues -- 24.03835 35.58460 49.98579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.880777 0.210286 -0.056485 -0.043512 0.039301 0.258657 2 C 0.210286 5.086985 0.294291 -0.047736 -0.035412 -0.129009 3 C -0.056485 0.294291 4.779780 0.251294 -0.002101 0.004115 4 O -0.043512 -0.047736 0.251294 8.111867 0.296124 0.006552 5 H 0.039301 -0.035412 -0.002101 0.296124 0.386490 0.002794 6 C 0.258657 -0.129009 0.004115 0.006552 0.002794 4.869096 7 H -0.040716 0.013445 -0.001335 0.000564 -0.000212 0.408712 8 H -0.050065 -0.010238 -0.001553 0.000706 -0.000165 0.432224 9 H -0.063334 -0.011382 0.004522 -0.001408 0.000101 0.424702 10 H 0.349153 -0.019387 -0.014581 -0.004484 -0.006705 -0.024645 11 H -0.015341 -0.014134 0.405533 -0.052550 0.004895 0.000266 12 H 0.021293 -0.097407 0.467578 -0.056066 0.003047 0.000775 13 H -0.063034 0.438097 -0.052949 0.004608 -0.000026 0.007118 14 H -0.030464 0.417695 -0.056726 0.000270 0.000407 -0.000227 7 8 9 10 11 12 1 N -0.040716 -0.050065 -0.063334 0.349153 -0.015341 0.021293 2 C 0.013445 -0.010238 -0.011382 -0.019387 -0.014134 -0.097407 3 C -0.001335 -0.001553 0.004522 -0.014581 0.405533 0.467578 4 O 0.000564 0.000706 -0.001408 -0.004484 -0.052550 -0.056066 5 H -0.000212 -0.000165 0.000101 -0.006705 0.004895 0.003047 6 C 0.408712 0.432224 0.424702 -0.024645 0.000266 0.000775 7 H 0.567681 -0.022150 -0.034229 -0.006036 0.000020 0.000041 8 H -0.022150 0.562668 -0.044409 0.007561 -0.000076 0.000163 9 H -0.034229 -0.044409 0.621185 -0.008586 -0.000144 0.000119 10 H -0.006036 0.007561 -0.008586 0.509546 0.002581 -0.001830 11 H 0.000020 -0.000076 -0.000144 0.002581 0.654429 -0.066124 12 H 0.000041 0.000163 0.000119 -0.001830 -0.066124 0.648706 13 H 0.001028 0.005068 -0.001607 0.009695 0.008431 -0.017531 14 H -0.000691 -0.001438 0.008421 -0.018114 -0.017156 0.007972 13 14 1 N -0.063034 -0.030464 2 C 0.438097 0.417695 3 C -0.052949 -0.056726 4 O 0.004608 0.000270 5 H -0.000026 0.000407 6 C 0.007118 -0.000227 7 H 0.001028 -0.000691 8 H 0.005068 -0.001438 9 H -0.001607 0.008421 10 H 0.009695 -0.018114 11 H 0.008431 -0.017156 12 H -0.017531 0.007972 13 H 0.613565 -0.043726 14 H -0.043726 0.641241 Mulliken charges: 1 1 N -0.396515 2 C -0.096093 3 C -0.021384 4 O -0.466230 5 H 0.311461 6 C -0.261132 7 H 0.113878 8 H 0.121705 9 H 0.106049 10 H 0.225831 11 H 0.089370 12 H 0.089265 13 H 0.091263 14 H 0.092536 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.170685 2 C 0.087705 3 C 0.157250 4 O -0.154769 6 C 0.080499 Electronic spatial extent (au): = 519.3095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7086 Y= 1.7846 Z= -0.8724 Tot= 3.3589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9871 YY= -33.7417 ZZ= -31.1106 XY= 4.6097 XZ= -0.0055 YZ= 1.3322 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3740 YY= -0.1285 ZZ= 2.5025 XY= 4.6097 XZ= -0.0055 YZ= 1.3322 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.6352 YYY= -4.4840 ZZZ= -2.3097 XYY= -2.4382 XXY= 5.4381 XXZ= -0.5192 XZZ= -0.4717 YZZ= -0.5616 YYZ= -1.4212 XYZ= -0.2395 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -496.0606 YYYY= -143.3764 ZZZZ= -62.1192 XXXY= 18.0018 XXXZ= -0.0860 YYYX= 1.3862 YYYZ= 2.0321 ZZZX= 1.7827 ZZZY= 2.8600 XXYY= -111.2159 XXZZ= -90.6169 YYZZ= -34.7952 XXYZ= 1.1544 YYXZ= 0.5801 ZZXY= 1.6091 N-N= 1.953211993406D+02 E-N=-9.739000569796D+02 KE= 2.488524398222D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.012710864 0.005288500 -0.004392951 2 6 -0.021180449 -0.000206245 0.010613059 3 6 0.016667227 0.001358124 -0.016772035 4 8 0.027334243 0.003223898 0.029404631 5 1 -0.011074000 -0.006513361 -0.002220756 6 6 -0.004674761 -0.001017362 -0.003685428 7 1 -0.000120671 0.000052978 -0.000118107 8 1 0.000879652 0.001169369 0.000041711 9 1 0.001633057 -0.000171808 -0.000891586 10 1 -0.002709102 -0.000468205 -0.002835041 11 1 0.005040731 -0.002370781 -0.001024830 12 1 0.005141212 0.001972472 -0.000612848 13 1 -0.002076641 0.002590030 -0.003456480 14 1 -0.002149634 -0.004907612 -0.004049340 ------------------------------------------------------------------- Cartesian Forces: Max 0.029404631 RMS 0.008879916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043390309 RMS 0.010384865 Search for a local minimum. Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00579 0.00941 0.00947 0.01255 0.02857 Eigenvalues --- 0.04443 0.05476 0.05716 0.06064 0.07056 Eigenvalues --- 0.07585 0.09164 0.11022 0.11203 0.12724 Eigenvalues --- 0.13589 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21922 0.22022 0.23396 0.30939 0.33208 Eigenvalues --- 0.33389 0.34074 0.34188 0.34197 0.34412 Eigenvalues --- 0.34663 0.37374 0.37432 0.40553 0.45215 Eigenvalues --- 0.55030 RFO step: Lambda=-2.70000364D-02 EMin= 5.79033789D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.991 Iteration 1 RMS(Cart)= 0.16572532 RMS(Int)= 0.00947075 Iteration 2 RMS(Cart)= 0.01174841 RMS(Int)= 0.00149790 Iteration 3 RMS(Cart)= 0.00007343 RMS(Int)= 0.00149697 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00149697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75200 0.01188 0.00000 0.02934 0.02934 2.78134 R2 2.75286 0.00360 0.00000 0.00889 0.00889 2.76175 R3 1.91727 0.00045 0.00000 0.00092 0.00092 1.91819 R4 2.86129 0.04339 0.00000 0.12782 0.12782 2.98911 R5 2.07014 -0.00229 0.00000 -0.00615 -0.00615 2.06399 R6 2.08688 -0.00434 0.00000 -0.01197 -0.01197 2.07491 R7 2.70808 -0.01098 0.00000 -0.02515 -0.02515 2.68293 R8 2.07206 -0.00178 0.00000 -0.00479 -0.00479 2.06727 R9 2.06999 -0.00122 0.00000 -0.00329 -0.00329 2.06670 R10 1.81806 0.00776 0.00000 0.01331 0.01331 1.83137 R11 2.06226 0.00012 0.00000 0.00032 0.00032 2.06257 R12 2.06640 -0.00107 0.00000 -0.00285 -0.00285 2.06355 R13 2.08374 -0.00180 0.00000 -0.00494 -0.00494 2.07880 A1 1.97823 0.00598 0.00000 0.02331 0.02332 2.00155 A2 1.88995 0.00067 0.00000 0.01226 0.01243 1.90238 A3 1.92083 -0.00432 0.00000 -0.02374 -0.02389 1.89693 A4 1.93732 0.02597 0.00000 0.11349 0.11302 2.05035 A5 1.89870 -0.00765 0.00000 -0.02768 -0.03031 1.86839 A6 1.96670 -0.01244 0.00000 -0.06673 -0.06824 1.89846 A7 1.89340 -0.00473 0.00000 -0.00016 -0.00048 1.89292 A8 1.89739 -0.00380 0.00000 0.00009 0.00164 1.89903 A9 1.86779 0.00191 0.00000 -0.02214 -0.02391 1.84388 A10 1.88210 0.04286 0.00000 0.18219 0.18038 2.06248 A11 1.91432 -0.00764 0.00000 -0.01460 -0.01494 1.89938 A12 1.91094 -0.00347 0.00000 0.00538 0.00641 1.91735 A13 1.92676 -0.01416 0.00000 -0.05109 -0.05486 1.87190 A14 1.92705 -0.01874 0.00000 -0.08727 -0.09112 1.83593 A15 1.90259 0.00135 0.00000 -0.03269 -0.03537 1.86721 A16 1.90474 -0.01493 0.00000 -0.07910 -0.07910 1.82564 A17 1.91280 0.00025 0.00000 0.00108 0.00108 1.91388 A18 1.91359 -0.00136 0.00000 -0.00723 -0.00723 1.90636 A19 1.98688 0.00011 0.00000 0.00088 0.00088 1.98776 A20 1.87830 0.00038 0.00000 0.00143 0.00143 1.87973 A21 1.89042 -0.00017 0.00000 -0.00083 -0.00083 1.88959 A22 1.87857 0.00083 0.00000 0.00483 0.00483 1.88340 D1 2.57592 -0.00003 0.00000 -0.00537 -0.00471 2.57121 D2 0.49385 -0.00510 0.00000 -0.05642 -0.05526 0.43859 D3 -1.57444 0.00522 0.00000 0.03041 0.02831 -1.54613 D4 -1.57080 -0.00108 0.00000 -0.01131 -0.01046 -1.58126 D5 2.63032 -0.00615 0.00000 -0.06236 -0.06101 2.56931 D6 0.56203 0.00417 0.00000 0.02447 0.02256 0.58459 D7 3.07602 0.00105 0.00000 0.00922 0.00912 3.08514 D8 -1.14914 0.00085 0.00000 0.00732 0.00722 -1.14191 D9 0.95609 0.00101 0.00000 0.00889 0.00879 0.96488 D10 0.95679 -0.00081 0.00000 -0.00542 -0.00532 0.95147 D11 3.01482 -0.00100 0.00000 -0.00732 -0.00722 3.00760 D12 -1.16314 -0.00084 0.00000 -0.00575 -0.00565 -1.16879 D13 -0.00000 -0.00422 0.00000 -0.07795 -0.07757 -0.07757 D14 2.09890 -0.00001 0.00000 -0.03864 -0.03757 2.06134 D15 -2.09730 -0.00515 0.00000 -0.08429 -0.08560 -2.18290 D16 2.08525 -0.00099 0.00000 -0.04384 -0.04285 2.04240 D17 -2.09904 0.00322 0.00000 -0.00454 -0.00285 -2.10188 D18 -0.01205 -0.00191 0.00000 -0.05019 -0.05088 -0.06294 D19 -2.17264 -0.00334 0.00000 -0.07010 -0.07048 -2.24313 D20 -0.07374 0.00088 0.00000 -0.03080 -0.03048 -0.10422 D21 2.01324 -0.00426 0.00000 -0.07645 -0.07852 1.93472 D22 0.00000 -0.00451 0.00000 -0.09443 -0.09277 -0.09277 D23 -2.09106 -0.01322 0.00000 -0.15850 -0.15443 -2.24548 D24 2.08712 0.00655 0.00000 -0.02737 -0.03310 2.05402 Item Value Threshold Converged? Maximum Force 0.043390 0.000450 NO RMS Force 0.010385 0.000300 NO Maximum Displacement 0.704901 0.001800 NO RMS Displacement 0.168541 0.001200 NO Predicted change in Energy=-1.562839D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.111727 0.033026 -0.073643 2 6 0 0.014197 -0.009683 1.392158 3 6 0 1.473763 0.027725 2.000655 4 8 0 2.574493 0.002877 1.104297 5 1 0 2.175003 -0.122006 0.230224 6 6 0 -1.248655 -0.712039 -0.610420 7 1 0 -1.297139 -0.578591 -1.692613 8 1 0 -1.106356 -1.776602 -0.413216 9 1 0 -2.217734 -0.415312 -0.182678 10 1 0 -0.187548 1.000673 -0.370733 11 1 0 1.576742 0.926266 2.616082 12 1 0 1.622846 -0.830878 2.661451 13 1 0 -0.477638 -0.924753 1.729320 14 1 0 -0.569408 0.815520 1.821160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471820 0.000000 3 C 2.610846 1.581771 0.000000 4 O 2.933296 2.576458 1.419747 0.000000 5 H 2.312035 2.455970 1.910127 0.969119 0.000000 6 C 1.461457 2.469498 3.844025 4.250626 3.574389 7 H 2.097699 3.399863 4.656796 4.811480 3.995190 8 H 2.092690 2.763515 3.967289 4.360968 3.730820 9 H 2.155960 2.761550 4.311656 4.979621 4.421838 10 H 1.015062 2.041887 3.054515 3.286362 2.683879 11 H 3.299004 2.194434 1.093952 2.033137 2.673782 12 H 3.351987 2.207537 1.093653 2.006367 2.591957 13 H 2.074104 1.092215 2.188334 3.250640 3.150904 14 H 2.100488 1.097997 2.197131 3.325416 3.307843 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091986 1.763090 0.000000 9 H 1.100056 1.775966 1.772404 0.000000 10 H 2.028985 2.339366 2.925623 2.482344 0.000000 11 H 4.590995 5.393389 4.866329 4.902137 3.469772 12 H 4.354858 5.248603 4.218592 4.797064 3.978221 13 H 2.472670 3.535680 2.389852 2.634995 2.863850 14 H 2.950830 3.849642 3.464080 2.871811 2.232598 11 12 13 14 11 H 0.000000 12 H 1.758334 0.000000 13 H 2.903980 2.299938 0.000000 14 H 2.291315 2.867523 1.745110 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.921571 -0.338568 -0.328531 2 6 0 -0.033200 0.808915 -0.082901 3 6 0 1.511808 0.513316 0.083152 4 8 0 1.939065 -0.840617 0.082493 5 1 0 1.118560 -1.355713 0.057201 6 6 0 -2.260968 -0.206249 0.240997 7 1 0 -2.865384 -1.071437 -0.037268 8 1 0 -2.188343 -0.188527 1.330422 9 1 0 -2.792697 0.702587 -0.077445 10 1 0 -1.006651 -0.482215 -1.329770 11 1 0 2.057071 1.025978 -0.714719 12 1 0 1.869260 0.926169 1.030705 13 1 0 -0.390306 1.302060 0.823860 14 1 0 -0.168871 1.540119 -0.890696 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6961348 2.5145849 2.2367383 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.7683232492 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 on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.20D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387980/Gau-1300158.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999597 -0.009790 -0.007281 -0.025635 Ang= -3.25 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 Petite list 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) = -249.769737325 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.012212041 0.003024693 0.001649385 2 6 -0.002854071 0.000074173 0.001037720 3 6 -0.000240762 0.000058534 0.006270397 4 8 -0.012125695 0.001900848 -0.013469158 5 1 0.003160303 -0.000604653 -0.003421504 6 6 0.000978104 -0.002002488 0.001655818 7 1 0.000632886 0.000450071 0.000290377 8 1 -0.000295101 -0.000100178 -0.000268994 9 1 -0.000208406 0.000388720 0.000224657 10 1 0.002184248 -0.001465395 -0.000510170 11 1 -0.001243715 0.000529928 -0.000204141 12 1 -0.006799762 -0.000332478 0.002857033 13 1 0.002252254 -0.000860926 -0.000148348 14 1 0.002347679 -0.001060848 0.004036926 ------------------------------------------------------------------- Cartesian Forces: Max 0.013469158 RMS 0.003978729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026930302 RMS 0.006687165 Search for a local minimum. Step number 2 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.68D-03 DEPred=-1.56D-02 R= 1.08D-01 Trust test= 1.08D-01 RLast= 4.04D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00590 0.00941 0.00949 0.01284 0.02777 Eigenvalues --- 0.03807 0.04334 0.05558 0.05911 0.07059 Eigenvalues --- 0.07618 0.10368 0.11376 0.12515 0.13425 Eigenvalues --- 0.14388 0.15994 0.16000 0.16000 0.16172 Eigenvalues --- 0.21813 0.23389 0.28089 0.33174 0.33386 Eigenvalues --- 0.34070 0.34177 0.34190 0.34411 0.34662 Eigenvalues --- 0.36998 0.37376 0.39897 0.42472 0.45282 Eigenvalues --- 0.54894 RFO step: Lambda=-1.94097578D-03 EMin= 5.90488944D-03 Quartic linear search produced a step of -0.50765. Iteration 1 RMS(Cart)= 0.12516334 RMS(Int)= 0.00767077 Iteration 2 RMS(Cart)= 0.00886543 RMS(Int)= 0.00037354 Iteration 3 RMS(Cart)= 0.00005791 RMS(Int)= 0.00037170 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78134 -0.00435 -0.01489 0.00902 -0.00588 2.77546 R2 2.76175 -0.00092 -0.00451 0.00326 -0.00126 2.76050 R3 1.91819 -0.00141 -0.00047 -0.00107 -0.00153 1.91666 R4 2.98911 -0.01894 -0.06489 0.03236 -0.03253 2.95659 R5 2.06399 -0.00034 0.00312 -0.00354 -0.00042 2.06357 R6 2.07491 -0.00047 0.00608 -0.00661 -0.00054 2.07438 R7 2.68293 0.00369 0.01277 -0.00827 0.00450 2.68743 R8 2.06727 0.00020 0.00243 -0.00208 0.00035 2.06762 R9 2.06670 0.00106 0.00167 -0.00010 0.00157 2.06827 R10 1.83137 0.00186 -0.00676 0.00863 0.00187 1.83324 R11 2.06257 -0.00026 -0.00016 -0.00021 -0.00037 2.06220 R12 2.06355 0.00001 0.00145 -0.00140 0.00004 2.06360 R13 2.07880 0.00038 0.00251 -0.00189 0.00062 2.07942 A1 2.00155 -0.00281 -0.01184 0.00686 -0.00498 1.99657 A2 1.90238 0.00128 -0.00631 0.01116 0.00475 1.90713 A3 1.89693 0.00146 0.01213 -0.00076 0.01144 1.90837 A4 2.05035 -0.02637 -0.05738 -0.01562 -0.07316 1.97718 A5 1.86839 0.00830 0.01539 -0.00192 0.01342 1.88180 A6 1.89846 0.01221 0.03464 0.00940 0.04429 1.94275 A7 1.89292 0.00606 0.00024 -0.00305 -0.00314 1.88977 A8 1.89903 0.00437 -0.00083 0.00071 -0.00023 1.89880 A9 1.84388 -0.00254 0.01214 0.01347 0.02586 1.86974 A10 2.06248 -0.02693 -0.09157 0.01649 -0.07472 1.98776 A11 1.89938 0.00580 0.00758 -0.00539 0.00204 1.90142 A12 1.91735 0.00047 -0.00325 -0.00779 -0.01121 1.90614 A13 1.87190 0.00940 0.02785 -0.01116 0.01760 1.88950 A14 1.83593 0.01466 0.04626 0.00337 0.05086 1.88679 A15 1.86721 -0.00134 0.01796 0.00395 0.02278 1.88999 A16 1.82564 0.00786 0.04016 -0.00901 0.03115 1.85679 A17 1.91388 -0.00125 -0.00055 -0.00388 -0.00443 1.90945 A18 1.90636 0.00091 0.00367 0.00039 0.00406 1.91042 A19 1.98776 -0.00033 -0.00045 -0.00074 -0.00120 1.98657 A20 1.87973 0.00016 -0.00073 0.00131 0.00059 1.88032 A21 1.88959 0.00052 0.00042 0.00017 0.00058 1.89017 A22 1.88340 0.00002 -0.00245 0.00298 0.00053 1.88393 D1 2.57121 -0.00017 0.00239 0.01965 0.02211 2.59332 D2 0.43859 0.00331 0.02805 0.03601 0.06387 0.50246 D3 -1.54613 -0.00385 -0.01437 0.01677 0.00267 -1.54346 D4 -1.58126 0.00074 0.00531 0.03188 0.03716 -1.54410 D5 2.56931 0.00423 0.03097 0.04824 0.07892 2.64823 D6 0.58459 -0.00294 -0.01145 0.02901 0.01772 0.60231 D7 3.08514 0.00025 -0.00463 0.00649 0.00191 3.08705 D8 -1.14191 0.00025 -0.00367 0.00604 0.00242 -1.13949 D9 0.96488 0.00072 -0.00446 0.00964 0.00523 0.97012 D10 0.95147 -0.00058 0.00270 -0.01216 -0.00951 0.94196 D11 3.00760 -0.00057 0.00366 -0.01261 -0.00900 2.99860 D12 -1.16879 -0.00010 0.00287 -0.00901 -0.00619 -1.17498 D13 -0.07757 0.00153 0.03938 0.12136 0.16054 0.08297 D14 2.06134 -0.00086 0.01907 0.11391 0.13267 2.19401 D15 -2.18290 0.00114 0.04345 0.11116 0.15489 -2.02801 D16 2.04240 -0.00121 0.02175 0.10524 0.12687 2.16927 D17 -2.10188 -0.00359 0.00145 0.09779 0.09900 -2.00288 D18 -0.06294 -0.00159 0.02583 0.09504 0.12122 0.05829 D19 -2.24313 0.00127 0.03578 0.11987 0.15561 -2.08752 D20 -0.10422 -0.00111 0.01547 0.11242 0.12774 0.02352 D21 1.93472 0.00089 0.03986 0.10967 0.14996 2.08469 D22 -0.09277 0.00033 0.04709 0.09063 0.13750 0.04474 D23 -2.24548 0.00408 0.07840 0.09539 0.17254 -2.07294 D24 2.05402 -0.00518 0.01680 0.09419 0.11246 2.16648 Item Value Threshold Converged? Maximum Force 0.026930 0.000450 NO RMS Force 0.006687 0.000300 NO Maximum Displacement 0.490939 0.001800 NO RMS Displacement 0.125136 0.001200 NO Predicted change in Energy=-6.581479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.049800 -0.038692 -0.038285 2 6 0 -0.003166 -0.005149 1.429300 3 6 0 1.452733 -0.012537 2.002141 4 8 0 2.464329 0.057615 1.005046 5 1 0 2.004999 0.137787 0.154339 6 6 0 -1.213521 -0.728625 -0.589339 7 1 0 -1.195401 -0.657183 -1.678117 8 1 0 -1.167978 -1.787089 -0.324643 9 1 0 -2.175769 -0.331209 -0.232992 10 1 0 -0.021254 0.910006 -0.395863 11 1 0 1.574227 0.842048 2.674494 12 1 0 1.607763 -0.928981 2.580056 13 1 0 -0.521705 -0.891606 1.800462 14 1 0 -0.534618 0.869838 1.825445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.468709 0.000000 3 C 2.534094 1.564559 0.000000 4 O 2.723722 2.504488 1.422127 0.000000 5 H 2.071340 2.382999 1.934416 0.970110 0.000000 6 C 1.460792 2.462374 3.786485 4.084950 3.415055 7 H 2.093795 3.391550 4.579572 4.593901 3.772590 8 H 2.095045 2.758335 3.928242 4.285401 3.741973 9 H 2.154813 2.754948 4.273571 4.818136 4.224785 10 H 1.014250 2.041827 2.962119 2.977792 2.237129 11 H 3.282124 2.180922 1.094136 2.048090 2.651929 12 H 3.224258 2.184673 1.094481 2.046395 2.679532 13 H 2.081141 1.091993 2.170679 3.232662 3.186473 14 H 2.129311 1.097713 2.181598 3.213478 3.127003 6 7 8 9 10 6 C 0.000000 7 H 1.091269 0.000000 8 H 1.092010 1.763329 0.000000 9 H 1.100383 1.776447 1.773028 0.000000 10 H 2.035692 2.340700 2.931615 2.491802 0.000000 11 H 4.570685 5.372500 4.840132 4.887994 3.460820 12 H 4.247924 5.105256 4.108329 4.752440 3.858972 13 H 2.493255 3.550961 2.394917 2.680468 2.884459 14 H 2.974421 3.878579 3.476102 2.893624 2.280212 11 12 13 14 11 H 0.000000 12 H 1.773861 0.000000 13 H 2.856995 2.267995 0.000000 14 H 2.273518 2.897409 1.761669 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.847704 -0.355968 -0.250916 2 6 0 -0.004579 0.841553 -0.140499 3 6 0 1.503600 0.514486 0.116926 4 8 0 1.804086 -0.875293 0.091097 5 1 0 0.976166 -1.330245 -0.129542 6 6 0 -2.218212 -0.174533 0.221000 7 1 0 -2.784538 -1.091760 0.051183 8 1 0 -2.210396 0.017362 1.295988 9 1 0 -2.750296 0.655510 -0.267631 10 1 0 -0.863193 -0.666584 -1.216308 11 1 0 2.110016 1.010603 -0.646790 12 1 0 1.795366 0.907415 1.095889 13 1 0 -0.374472 1.434453 0.698607 14 1 0 -0.082260 1.468325 -1.038328 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3913528 2.7085997 2.3615036 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.2110621111 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 on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.09D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387980/Gau-1300158.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999678 0.023598 0.005282 0.007729 Ang= 2.91 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 Petite list 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) = -249.772208799 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003487502 0.003511208 0.002400814 2 6 0.000532859 -0.000071288 0.000970499 3 6 0.000399552 0.000419314 -0.003374426 4 8 -0.002871652 0.003383704 -0.000259586 5 1 0.000400693 -0.006206517 -0.000016803 6 6 -0.000025949 -0.000407444 -0.000452781 7 1 0.000104420 -0.000002865 0.000021229 8 1 0.000283784 0.000143602 -0.000044885 9 1 0.000225381 0.000137729 -0.000063222 10 1 -0.001803778 -0.000133485 -0.000369461 11 1 0.000349147 -0.000992116 0.001517618 12 1 0.000598287 0.000931116 0.000402097 13 1 -0.000527995 0.000779233 -0.000802667 14 1 -0.001152252 -0.001492190 0.000071574 ------------------------------------------------------------------- Cartesian Forces: Max 0.006206517 RMS 0.001658361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005514261 RMS 0.001696096 Search for a local minimum. Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.47D-03 DEPred=-6.58D-04 R= 3.76D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 5.0454D-01 1.5434D+00 Trust test= 3.76D+00 RLast= 5.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00531 0.00941 0.00971 0.01467 0.02771 Eigenvalues --- 0.04257 0.04903 0.05573 0.05973 0.07071 Eigenvalues --- 0.07618 0.09678 0.11385 0.11882 0.13108 Eigenvalues --- 0.14762 0.15991 0.16000 0.16001 0.16151 Eigenvalues --- 0.21555 0.23223 0.25989 0.32835 0.33205 Eigenvalues --- 0.33392 0.34073 0.34167 0.34278 0.34410 Eigenvalues --- 0.34665 0.37364 0.37432 0.40656 0.45236 Eigenvalues --- 0.55034 RFO step: Lambda=-3.39681882D-03 EMin= 5.31465393D-03 Quartic linear search produced a step of -0.23768. Iteration 1 RMS(Cart)= 0.10967177 RMS(Int)= 0.00740372 Iteration 2 RMS(Cart)= 0.00828360 RMS(Int)= 0.00013966 Iteration 3 RMS(Cart)= 0.00006529 RMS(Int)= 0.00013101 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77546 -0.00164 0.00140 -0.00550 -0.00410 2.77136 R2 2.76050 -0.00020 0.00030 -0.00092 -0.00062 2.75987 R3 1.91666 -0.00005 0.00036 -0.00083 -0.00047 1.91619 R4 2.95659 -0.00167 0.00773 -0.01792 -0.01019 2.94640 R5 2.06357 -0.00065 0.00010 -0.00144 -0.00134 2.06223 R6 2.07438 -0.00061 0.00013 -0.00151 -0.00138 2.07300 R7 2.68743 -0.00170 -0.00107 -0.00038 -0.00145 2.68598 R8 2.06762 0.00020 -0.00008 0.00049 0.00040 2.06802 R9 2.06827 -0.00048 -0.00037 -0.00011 -0.00048 2.06779 R10 1.83324 -0.00069 -0.00045 0.00005 -0.00039 1.83285 R11 2.06220 -0.00002 0.00009 -0.00022 -0.00013 2.06207 R12 2.06360 -0.00014 -0.00001 -0.00025 -0.00026 2.06334 R13 2.07942 -0.00017 -0.00015 -0.00005 -0.00019 2.07923 A1 1.99657 0.00120 0.00118 0.00142 0.00260 1.99916 A2 1.90713 0.00008 -0.00113 0.00574 0.00461 1.91174 A3 1.90837 -0.00095 -0.00272 0.00009 -0.00264 1.90574 A4 1.97718 -0.00551 0.01739 -0.04641 -0.02890 1.94828 A5 1.88180 0.00247 -0.00319 0.01786 0.01512 1.89692 A6 1.94275 0.00007 -0.01053 0.01001 -0.00039 1.94236 A7 1.88977 0.00142 0.00075 0.00948 0.01042 1.90019 A8 1.89880 0.00318 0.00006 0.01103 0.01079 1.90959 A9 1.86974 -0.00143 -0.00615 0.00043 -0.00564 1.86409 A10 1.98776 -0.00380 0.01776 -0.03954 -0.02166 1.96610 A11 1.90142 -0.00023 -0.00048 0.00405 0.00370 1.90512 A12 1.90614 0.00331 0.00266 0.00615 0.00866 1.91479 A13 1.88950 0.00325 -0.00418 0.02571 0.02183 1.91133 A14 1.88679 -0.00106 -0.01209 0.00982 -0.00209 1.88471 A15 1.88999 -0.00144 -0.00541 -0.00488 -0.01018 1.87981 A16 1.85679 0.00035 -0.00740 0.01246 0.00505 1.86184 A17 1.90945 -0.00008 0.00105 -0.00268 -0.00163 1.90783 A18 1.91042 -0.00029 -0.00096 0.00055 -0.00041 1.91000 A19 1.98657 -0.00013 0.00028 -0.00082 -0.00054 1.98603 A20 1.88032 0.00009 -0.00014 0.00028 0.00013 1.88045 A21 1.89017 0.00011 -0.00014 0.00065 0.00051 1.89069 A22 1.88393 0.00031 -0.00013 0.00213 0.00201 1.88594 D1 2.59332 -0.00060 -0.00526 -0.02955 -0.03499 2.55833 D2 0.50246 -0.00065 -0.01518 -0.02494 -0.04017 0.46229 D3 -1.54346 -0.00045 -0.00063 -0.04187 -0.04228 -1.58575 D4 -1.54410 -0.00093 -0.00883 -0.02402 -0.03303 -1.57712 D5 2.64823 -0.00098 -0.01876 -0.01941 -0.03821 2.61002 D6 0.60231 -0.00078 -0.00421 -0.03635 -0.04033 0.56198 D7 3.08705 0.00016 -0.00046 0.00441 0.00395 3.09100 D8 -1.13949 0.00005 -0.00058 0.00350 0.00292 -1.13657 D9 0.97012 0.00016 -0.00124 0.00609 0.00484 0.97495 D10 0.94196 -0.00007 0.00226 -0.00417 -0.00191 0.94005 D11 2.99860 -0.00018 0.00214 -0.00509 -0.00294 2.99566 D12 -1.17498 -0.00007 0.00147 -0.00250 -0.00102 -1.17600 D13 0.08297 -0.00302 -0.03816 -0.10433 -0.14249 -0.05951 D14 2.19401 -0.00155 -0.03153 -0.09483 -0.12642 2.06759 D15 -2.02801 -0.00151 -0.03682 -0.09483 -0.13155 -2.15956 D16 2.16927 -0.00239 -0.03015 -0.10439 -0.13467 2.03460 D17 -2.00288 -0.00092 -0.02353 -0.09488 -0.11860 -2.12148 D18 0.05829 -0.00088 -0.02881 -0.09489 -0.12373 -0.06545 D19 -2.08752 -0.00162 -0.03699 -0.09286 -0.12975 -2.21727 D20 0.02352 -0.00015 -0.03036 -0.08335 -0.11368 -0.09016 D21 2.08469 -0.00011 -0.03564 -0.08335 -0.11882 1.96587 D22 0.04474 -0.00409 -0.03268 -0.14535 -0.17828 -0.13354 D23 -2.07294 -0.00365 -0.04101 -0.14307 -0.18419 -2.25713 D24 2.16648 -0.00313 -0.02673 -0.15637 -0.18275 1.98373 Item Value Threshold Converged? Maximum Force 0.005514 0.000450 NO RMS Force 0.001696 0.000300 NO Maximum Displacement 0.558907 0.001800 NO RMS Displacement 0.109409 0.001200 NO Predicted change in Energy=-2.674798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.059195 0.036410 -0.007310 2 6 0 -0.017663 0.000840 1.458210 3 6 0 1.447018 0.022166 1.992301 4 8 0 2.410873 -0.007057 0.948083 5 1 0 1.923244 -0.157974 0.123369 6 6 0 -1.167189 -0.707093 -0.601033 7 1 0 -1.146345 -0.581532 -1.684784 8 1 0 -1.046867 -1.770993 -0.386967 9 1 0 -2.157137 -0.395521 -0.235598 10 1 0 -0.097433 0.999540 -0.322147 11 1 0 1.594351 0.919808 2.600688 12 1 0 1.618290 -0.846982 2.634621 13 1 0 -0.504619 -0.914138 1.799663 14 1 0 -0.576490 0.838747 1.892947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.466541 0.000000 3 C 2.503463 1.559166 0.000000 4 O 2.648756 2.481548 1.421360 0.000000 5 H 1.996229 2.360962 1.937047 0.969903 0.000000 6 C 1.460463 2.462328 3.753835 3.961356 3.221345 7 H 2.092287 3.389911 4.539927 4.462714 3.587645 8 H 2.094359 2.757414 3.885331 4.104851 3.418162 9 H 2.154075 2.757434 4.257691 4.734842 4.103023 10 H 1.014004 2.042899 2.949112 2.986356 2.370961 11 H 3.211894 2.179070 1.094350 2.063223 2.721560 12 H 3.251791 2.186113 1.094225 2.044034 2.621854 13 H 2.089760 1.091284 2.173168 3.169870 3.045696 14 H 2.126574 1.096983 2.184321 3.245380 3.220796 6 7 8 9 10 6 C 0.000000 7 H 1.091200 0.000000 8 H 1.091872 1.763248 0.000000 9 H 1.100281 1.776638 1.774129 0.000000 10 H 2.033408 2.335976 2.929416 2.489190 0.000000 11 H 4.530334 5.303839 4.810668 4.883470 3.378084 12 H 4.271758 5.135264 4.133625 4.764014 3.885335 13 H 2.499042 3.558625 2.410308 2.672465 2.886181 14 H 2.993072 3.891283 3.497142 2.924477 2.272002 11 12 13 14 11 H 0.000000 12 H 1.767278 0.000000 13 H 2.900116 2.282193 0.000000 14 H 2.284737 2.865105 1.756836 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.826900 -0.295228 -0.324219 2 6 0 0.015729 0.880093 -0.080626 3 6 0 1.513063 0.485753 0.102358 4 8 0 1.716548 -0.920601 0.070350 5 1 0 0.836850 -1.328954 0.060846 6 6 0 -2.175486 -0.199844 0.228202 7 1 0 -2.741379 -1.091861 -0.045273 8 1 0 -2.119858 -0.162224 1.318007 9 1 0 -2.734459 0.683378 -0.115436 10 1 0 -0.886710 -0.468732 -1.321477 11 1 0 2.107852 0.959133 -0.684879 12 1 0 1.877825 0.858114 1.064452 13 1 0 -0.331719 1.377431 0.826477 14 1 0 -0.072324 1.609100 -0.895590 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9600955 2.8208007 2.4385824 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2940951029 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 on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.10D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387980/Gau-1300158.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999519 -0.029956 -0.001970 0.007752 Ang= -3.55 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 Petite list 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) = -249.774882244 A.U. after 10 cycles NFock= 10 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000864155 0.000335875 -0.000120490 2 6 0.000167273 0.000967490 0.001062538 3 6 0.002091085 -0.001267206 -0.003715805 4 8 0.002456147 0.002972122 0.005362554 5 1 -0.004366669 -0.000840750 -0.000675115 6 6 -0.000943492 -0.000393495 -0.000469917 7 1 -0.000083657 -0.000060171 -0.000114175 8 1 -0.000019179 0.000046408 0.000045253 9 1 0.000186702 -0.000110472 -0.000209215 10 1 0.000788499 -0.000250534 -0.000191546 11 1 0.002984569 0.000002630 -0.001410465 12 1 -0.001260519 0.000355531 0.001938810 13 1 -0.000562239 -0.000375061 -0.002113803 14 1 -0.000574365 -0.001382367 0.000611376 ------------------------------------------------------------------- Cartesian Forces: Max 0.005362554 RMS 0.001637531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006276214 RMS 0.001397852 Search for a local minimum. Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.67D-03 DEPred=-2.67D-03 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 5.06D-01 DXNew= 8.4853D-01 1.5167D+00 Trust test= 9.99D-01 RLast= 5.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.00941 0.00977 0.01483 0.02771 Eigenvalues --- 0.04433 0.05156 0.05435 0.06021 0.07077 Eigenvalues --- 0.07630 0.09528 0.11334 0.11918 0.12938 Eigenvalues --- 0.14642 0.15965 0.16000 0.16027 0.17131 Eigenvalues --- 0.21145 0.22338 0.24271 0.32336 0.33099 Eigenvalues --- 0.33391 0.34074 0.34150 0.34249 0.34408 Eigenvalues --- 0.34666 0.37390 0.37683 0.41860 0.45234 Eigenvalues --- 0.55144 RFO step: Lambda=-9.19786057D-04 EMin= 5.04913315D-03 Quartic linear search produced a step of 0.07773. Iteration 1 RMS(Cart)= 0.04496501 RMS(Int)= 0.00129372 Iteration 2 RMS(Cart)= 0.00159344 RMS(Int)= 0.00004534 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00004534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77136 0.00108 -0.00032 0.00192 0.00161 2.77297 R2 2.75987 0.00122 -0.00005 0.00318 0.00314 2.76301 R3 1.91619 -0.00021 -0.00004 -0.00063 -0.00067 1.91552 R4 2.94640 0.00232 -0.00079 0.00389 0.00309 2.94949 R5 2.06223 -0.00010 -0.00010 -0.00046 -0.00057 2.06166 R6 2.07300 -0.00052 -0.00011 -0.00177 -0.00188 2.07112 R7 2.68598 -0.00478 -0.00011 -0.01206 -0.01218 2.67380 R8 2.06802 -0.00038 0.00003 -0.00105 -0.00102 2.06700 R9 2.06779 0.00066 -0.00004 0.00204 0.00200 2.06978 R10 1.83285 0.00290 -0.00003 0.00543 0.00540 1.83825 R11 2.06207 0.00010 -0.00001 0.00027 0.00026 2.06233 R12 2.06334 -0.00004 -0.00002 -0.00013 -0.00015 2.06319 R13 2.07923 -0.00027 -0.00002 -0.00080 -0.00082 2.07841 A1 1.99916 0.00051 0.00020 0.00415 0.00431 2.00348 A2 1.91174 0.00005 0.00036 0.00602 0.00634 1.91808 A3 1.90574 -0.00006 -0.00020 0.00444 0.00418 1.90992 A4 1.94828 0.00010 -0.00225 -0.00720 -0.00944 1.93884 A5 1.89692 -0.00150 0.00117 -0.01426 -0.01304 1.88388 A6 1.94236 0.00036 -0.00003 0.00712 0.00712 1.94948 A7 1.90019 0.00130 0.00081 0.01121 0.01194 1.91213 A8 1.90959 0.00000 0.00084 0.00644 0.00725 1.91684 A9 1.86409 -0.00026 -0.00044 -0.00311 -0.00360 1.86049 A10 1.96610 -0.00157 -0.00168 -0.01535 -0.01701 1.94909 A11 1.90512 0.00305 0.00029 0.01913 0.01932 1.92444 A12 1.91479 -0.00077 0.00067 -0.00068 0.00001 1.91480 A13 1.91133 -0.00206 0.00170 -0.02008 -0.01829 1.89304 A14 1.88471 0.00204 -0.00016 0.02103 0.02092 1.90563 A15 1.87981 -0.00071 -0.00079 -0.00384 -0.00463 1.87518 A16 1.86184 -0.00628 0.00039 -0.03798 -0.03759 1.82425 A17 1.90783 0.00014 -0.00013 0.00048 0.00035 1.90818 A18 1.91000 -0.00008 -0.00003 -0.00036 -0.00040 1.90961 A19 1.98603 0.00015 -0.00004 0.00083 0.00079 1.98682 A20 1.88045 -0.00003 0.00001 -0.00019 -0.00018 1.88027 A21 1.89069 -0.00014 0.00004 -0.00069 -0.00065 1.89004 A22 1.88594 -0.00005 0.00016 -0.00012 0.00004 1.88598 D1 2.55833 0.00019 -0.00272 0.01407 0.01137 2.56971 D2 0.46229 -0.00050 -0.00312 0.01395 0.01077 0.47307 D3 -1.58575 0.00053 -0.00329 0.02235 0.01906 -1.56668 D4 -1.57712 0.00052 -0.00257 0.02757 0.02505 -1.55208 D5 2.61002 -0.00017 -0.00297 0.02745 0.02445 2.63447 D6 0.56198 0.00085 -0.00313 0.03585 0.03274 0.59472 D7 3.09100 0.00024 0.00031 0.01148 0.01179 3.10279 D8 -1.13657 0.00024 0.00023 0.01131 0.01154 -1.12503 D9 0.97495 0.00022 0.00038 0.01146 0.01184 0.98679 D10 0.94005 -0.00014 -0.00015 -0.00283 -0.00298 0.93706 D11 2.99566 -0.00015 -0.00023 -0.00300 -0.00323 2.99243 D12 -1.17600 -0.00016 -0.00008 -0.00285 -0.00294 -1.17894 D13 -0.05951 0.00087 -0.01107 -0.04718 -0.05820 -0.11772 D14 2.06759 -0.00065 -0.00983 -0.06948 -0.07934 1.98825 D15 -2.15956 -0.00016 -0.01022 -0.06327 -0.07346 -2.23303 D16 2.03460 -0.00008 -0.01047 -0.06206 -0.07253 1.96207 D17 -2.12148 -0.00159 -0.00922 -0.08436 -0.09367 -2.21515 D18 -0.06545 -0.00111 -0.00962 -0.07815 -0.08780 -0.15324 D19 -2.21727 0.00034 -0.01008 -0.05589 -0.06591 -2.28318 D20 -0.09016 -0.00117 -0.00884 -0.07819 -0.08705 -0.17721 D21 1.96587 -0.00068 -0.00924 -0.07198 -0.08117 1.88470 D22 -0.13354 0.00046 -0.01386 -0.02301 -0.03671 -0.17025 D23 -2.25713 -0.00091 -0.01432 -0.02284 -0.03733 -2.29445 D24 1.98373 -0.00009 -0.01420 -0.01916 -0.03335 1.95037 Item Value Threshold Converged? Maximum Force 0.006276 0.000450 NO RMS Force 0.001398 0.000300 NO Maximum Displacement 0.161580 0.001800 NO RMS Displacement 0.044780 0.001200 NO Predicted change in Energy=-5.672703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.059609 0.051325 0.003667 2 6 0 -0.017087 -0.010117 1.469153 3 6 0 1.453174 0.038016 1.990804 4 8 0 2.386616 -0.025844 0.929393 5 1 0 1.851505 -0.243478 0.146733 6 6 0 -1.157298 -0.694821 -0.609640 7 1 0 -1.127732 -0.556711 -1.691802 8 1 0 -1.029938 -1.760015 -0.406772 9 1 0 -2.153035 -0.396045 -0.250604 10 1 0 -0.097542 1.017628 -0.300156 11 1 0 1.626774 0.962124 2.549648 12 1 0 1.629571 -0.798043 2.676029 13 1 0 -0.484422 -0.945669 1.779939 14 1 0 -0.600138 0.797874 1.925653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467390 0.000000 3 C 2.497480 1.560803 0.000000 4 O 2.616666 2.463611 1.414916 0.000000 5 H 1.939002 2.301062 1.907486 0.972762 0.000000 6 C 1.462122 2.467850 3.756850 3.921158 3.135076 7 H 2.094089 3.394692 4.536118 4.416235 3.514851 8 H 2.095460 2.758098 3.891932 4.057774 3.302872 9 H 2.155743 2.769256 4.268146 4.705091 4.027095 10 H 1.013651 2.047727 2.934767 2.961700 2.364081 11 H 3.186764 2.194311 1.093810 2.044179 2.697773 12 H 3.273572 2.188346 1.095282 2.054300 2.598871 13 H 2.080771 1.090984 2.183204 3.132470 2.935470 14 H 2.131558 1.095988 2.190369 3.254496 3.203048 6 7 8 9 10 6 C 0.000000 7 H 1.091340 0.000000 8 H 1.091793 1.763180 0.000000 9 H 1.099849 1.775981 1.773739 0.000000 10 H 2.037485 2.340195 2.931898 2.495191 0.000000 11 H 4.525221 5.280536 4.817529 4.896223 3.331325 12 H 4.309630 5.170968 4.183544 4.799468 3.890662 13 H 2.495150 3.552200 2.396342 2.685044 2.886348 14 H 2.994375 3.898620 3.488228 2.927974 2.292405 11 12 13 14 11 H 0.000000 12 H 1.764701 0.000000 13 H 2.947758 2.300812 0.000000 14 H 2.318509 2.842818 1.753444 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.819251 -0.276495 -0.336502 2 6 0 0.028395 0.888413 -0.057719 3 6 0 1.525313 0.471470 0.088910 4 8 0 1.680251 -0.934823 0.070976 5 1 0 0.772936 -1.280929 0.128027 6 6 0 -2.168585 -0.200451 0.221455 7 1 0 -2.731015 -1.088812 -0.070968 8 1 0 -2.110288 -0.187721 1.311617 9 1 0 -2.733196 0.686928 -0.100163 10 1 0 -0.876161 -0.430263 -1.336804 11 1 0 2.118319 0.895729 -0.726423 12 1 0 1.928409 0.866037 1.027778 13 1 0 -0.317570 1.340713 0.872862 14 1 0 -0.069422 1.655781 -0.834100 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9424808 2.8533207 2.4619669 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.7855570766 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 on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.23D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387980/Gau-1300158.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999978 -0.005219 -0.000185 0.004016 Ang= -0.75 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 Petite list 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) = -249.775402514 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002070432 -0.000794714 -0.000273374 2 6 -0.000555888 0.000501890 0.000842917 3 6 0.000974709 0.001109737 -0.000454145 4 8 0.002276005 -0.001317535 0.002240447 5 1 -0.000467642 0.001007772 -0.002971989 6 6 -0.000558520 0.000336075 0.000125361 7 1 0.000074116 0.000041271 0.000033263 8 1 0.000023017 0.000030960 0.000119362 9 1 0.000095237 -0.000030324 -0.000075959 10 1 0.001083820 -0.000002768 -0.000276014 11 1 0.000193542 0.000435335 -0.000277585 12 1 -0.001038771 0.000111836 0.001201974 13 1 0.000411527 -0.000851853 -0.001001039 14 1 -0.000440720 -0.000577681 0.000766779 ------------------------------------------------------------------- Cartesian Forces: Max 0.002971989 RMS 0.000954183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003589146 RMS 0.000980083 Search for a local minimum. Step number 5 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 5 DE= -5.20D-04 DEPred=-5.67D-04 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 1.4270D+00 7.7193D-01 Trust test= 9.17D-01 RLast= 2.57D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.00938 0.00946 0.02179 0.02678 Eigenvalues --- 0.04465 0.05160 0.05413 0.06087 0.07073 Eigenvalues --- 0.07629 0.09437 0.11402 0.11849 0.12887 Eigenvalues --- 0.14532 0.15936 0.16000 0.16021 0.19089 Eigenvalues --- 0.21135 0.23840 0.26431 0.32849 0.33374 Eigenvalues --- 0.33739 0.34119 0.34178 0.34406 0.34590 Eigenvalues --- 0.34669 0.37399 0.37603 0.42747 0.45232 Eigenvalues --- 0.54612 RFO step: Lambda=-5.83073646D-04 EMin= 3.50634240D-03 Quartic linear search produced a step of -0.00574. Iteration 1 RMS(Cart)= 0.03946429 RMS(Int)= 0.00079321 Iteration 2 RMS(Cart)= 0.00121060 RMS(Int)= 0.00001511 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77297 0.00037 -0.00001 -0.00022 -0.00023 2.77274 R2 2.76301 -0.00000 -0.00002 0.00046 0.00044 2.76345 R3 1.91552 0.00004 0.00000 -0.00007 -0.00006 1.91546 R4 2.94949 0.00178 -0.00002 -0.00089 -0.00091 2.94858 R5 2.06166 0.00027 0.00000 0.00114 0.00115 2.06281 R6 2.07112 0.00013 0.00001 0.00084 0.00085 2.07197 R7 2.67380 0.00175 0.00007 0.00157 0.00164 2.67545 R8 2.06700 0.00026 0.00001 0.00064 0.00065 2.06765 R9 2.06978 0.00050 -0.00001 0.00212 0.00211 2.07189 R10 1.83825 0.00242 -0.00003 0.00437 0.00434 1.84259 R11 2.06233 -0.00003 -0.00000 0.00004 0.00004 2.06237 R12 2.06319 -0.00000 0.00000 0.00019 0.00019 2.06338 R13 2.07841 -0.00012 0.00000 -0.00021 -0.00021 2.07821 A1 2.00348 -0.00044 -0.00002 -0.00087 -0.00090 2.00257 A2 1.91808 0.00035 -0.00004 0.00480 0.00475 1.92283 A3 1.90992 0.00010 -0.00002 0.00442 0.00439 1.91431 A4 1.93884 0.00242 0.00005 0.00724 0.00727 1.94611 A5 1.88388 -0.00141 0.00007 -0.01355 -0.01346 1.87041 A6 1.94948 -0.00021 -0.00004 0.00665 0.00658 1.95606 A7 1.91213 -0.00026 -0.00007 0.00314 0.00309 1.91522 A8 1.91684 -0.00104 -0.00004 -0.00053 -0.00062 1.91622 A9 1.86049 0.00040 0.00002 -0.00364 -0.00361 1.85688 A10 1.94909 0.00359 0.00010 0.00468 0.00478 1.95387 A11 1.92444 -0.00020 -0.00011 0.00846 0.00835 1.93279 A12 1.91480 -0.00229 -0.00000 -0.01283 -0.01284 1.90196 A13 1.89304 -0.00148 0.00010 -0.00823 -0.00814 1.88490 A14 1.90563 -0.00010 -0.00012 0.01352 0.01343 1.91906 A15 1.87518 0.00037 0.00003 -0.00583 -0.00578 1.86940 A16 1.82425 0.00241 0.00022 0.00314 0.00335 1.82761 A17 1.90818 -0.00011 -0.00000 -0.00006 -0.00006 1.90812 A18 1.90961 -0.00012 0.00000 -0.00056 -0.00056 1.90905 A19 1.98682 0.00008 -0.00000 0.00078 0.00077 1.98759 A20 1.88027 0.00011 0.00000 0.00036 0.00037 1.88063 A21 1.89004 0.00003 0.00000 -0.00005 -0.00004 1.88999 A22 1.88598 0.00001 -0.00000 -0.00049 -0.00049 1.88549 D1 2.56971 0.00048 -0.00007 0.04099 0.04089 2.61060 D2 0.47307 0.00025 -0.00006 0.04140 0.04134 0.51441 D3 -1.56668 0.00074 -0.00011 0.05033 0.05024 -1.51644 D4 -1.55208 0.00058 -0.00014 0.05006 0.04988 -1.50219 D5 2.63447 0.00034 -0.00014 0.05046 0.05033 2.68480 D6 0.59472 0.00083 -0.00019 0.05940 0.05923 0.65395 D7 3.10279 0.00016 -0.00007 0.01015 0.01008 3.11288 D8 -1.12503 0.00016 -0.00007 0.01023 0.01017 -1.11486 D9 0.98679 0.00015 -0.00007 0.00972 0.00966 0.99645 D10 0.93706 -0.00007 0.00002 0.00091 0.00093 0.93799 D11 2.99243 -0.00007 0.00002 0.00099 0.00101 2.99343 D12 -1.17894 -0.00008 0.00002 0.00048 0.00050 -1.17844 D13 -0.11772 0.00023 0.00033 -0.07208 -0.07176 -0.18948 D14 1.98825 0.00061 0.00046 -0.07362 -0.07315 1.91510 D15 -2.23303 -0.00045 0.00042 -0.08349 -0.08306 -2.31609 D16 1.96207 -0.00018 0.00042 -0.08236 -0.08196 1.88011 D17 -2.21515 0.00020 0.00054 -0.08390 -0.08335 -2.29850 D18 -0.15324 -0.00086 0.00050 -0.09377 -0.09325 -0.24650 D19 -2.28318 -0.00045 0.00038 -0.08524 -0.08488 -2.36806 D20 -0.17721 -0.00006 0.00050 -0.08678 -0.08627 -0.26349 D21 1.88470 -0.00112 0.00047 -0.09665 -0.09618 1.78851 D22 -0.17025 0.00149 0.00021 0.03769 0.03786 -0.13239 D23 -2.29445 0.00044 0.00021 0.02966 0.02987 -2.26458 D24 1.95037 0.00088 0.00019 0.03378 0.03401 1.98438 Item Value Threshold Converged? Maximum Force 0.003589 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.111225 0.001800 NO RMS Displacement 0.039532 0.001200 NO Predicted change in Energy=-3.153027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.062754 0.050217 0.001562 2 6 0 -0.010070 -0.033130 1.465516 3 6 0 1.456373 0.055962 1.991070 4 8 0 2.401721 -0.052133 0.942700 5 1 0 1.873615 -0.280945 0.155626 6 6 0 -1.170402 -0.680044 -0.613515 7 1 0 -1.142403 -0.535048 -1.694837 8 1 0 -1.053529 -1.747853 -0.417659 9 1 0 -2.162050 -0.373797 -0.249823 10 1 0 -0.087984 1.019877 -0.292615 11 1 0 1.627194 1.007476 2.503525 12 1 0 1.620509 -0.740472 2.726490 13 1 0 -0.445707 -0.992903 1.749470 14 1 0 -0.623674 0.739016 1.944535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467271 0.000000 3 C 2.503183 1.560320 0.000000 4 O 2.640048 2.467880 1.415785 0.000000 5 H 1.970515 2.307703 1.912185 0.975057 0.000000 6 C 1.462356 2.467233 3.771673 3.946662 3.164948 7 H 2.094265 3.394397 4.548499 4.444167 3.547555 8 H 2.095337 2.752350 3.918588 4.082254 3.323950 9 H 2.156392 2.772988 4.277766 4.727958 4.057044 10 H 1.013616 2.050834 2.920512 2.978899 2.396024 11 H 3.167348 2.200217 1.094152 2.039324 2.689495 12 H 3.299060 2.179260 1.096399 2.065433 2.623846 13 H 2.071216 1.091592 2.185497 3.105442 2.902839 14 H 2.136403 1.096439 2.189823 3.283688 3.236814 6 7 8 9 10 6 C 0.000000 7 H 1.091359 0.000000 8 H 1.091895 1.763513 0.000000 9 H 1.099739 1.775880 1.773419 0.000000 10 H 2.040671 2.344316 2.933981 2.499182 0.000000 11 H 4.515552 5.260826 4.828191 4.883361 3.280303 12 H 4.352984 5.217664 4.248643 4.827074 3.890087 13 H 2.491338 3.543765 2.373993 2.706714 2.889526 14 H 2.975947 3.890674 3.456769 2.901751 2.317474 11 12 13 14 11 H 0.000000 12 H 1.762124 0.000000 13 H 2.977756 2.299464 0.000000 14 H 2.334726 2.799410 1.751932 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.825537 -0.276677 -0.336957 2 6 0 0.024652 0.880325 -0.034618 3 6 0 1.528328 0.475275 0.062806 4 8 0 1.697474 -0.930211 0.083950 5 1 0 0.792981 -1.287476 0.154584 6 6 0 -2.179204 -0.201282 0.211119 7 1 0 -2.740514 -1.087610 -0.089575 8 1 0 -2.128588 -0.193425 1.301812 9 1 0 -2.740642 0.688152 -0.110006 10 1 0 -0.870577 -0.425051 -1.338643 11 1 0 2.092052 0.870859 -0.787428 12 1 0 1.958688 0.917607 0.969020 13 1 0 -0.310690 1.285363 0.921971 14 1 0 -0.096395 1.684098 -0.770469 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0348221 2.8246768 2.4418934 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4740073477 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 on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387980/Gau-1300158.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000369 -0.000609 -0.001359 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 Petite list 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) = -249.775970076 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000295722 -0.000678847 0.000314830 2 6 -0.001111865 -0.000261216 0.000162953 3 6 -0.000119541 0.001899791 -0.000259780 4 8 -0.000289668 -0.003828881 0.000392307 5 1 0.000822991 0.001813514 -0.000730505 6 6 -0.000207345 0.000781936 0.000301075 7 1 0.000072139 0.000059452 0.000070559 8 1 0.000062532 0.000086022 0.000088884 9 1 -0.000012938 0.000035017 0.000017970 10 1 0.000851548 0.000154703 -0.000277808 11 1 -0.000970801 0.000741079 -0.000384922 12 1 0.000292783 0.000259877 -0.000071192 13 1 0.001228226 -0.000806909 -0.000373201 14 1 -0.000322339 -0.000255539 0.000748829 ------------------------------------------------------------------- Cartesian Forces: Max 0.003828881 RMS 0.000866030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001949435 RMS 0.000586879 Search for a local minimum. Step number 6 out of a maximum of 69 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 2 4 5 6 DE= -5.68D-04 DEPred=-3.15D-04 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 1.4270D+00 8.6326D-01 Trust test= 1.80D+00 RLast= 2.88D-01 DXMaxT set to 8.63D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00004 0.00923 0.00943 0.01957 0.02680 Eigenvalues --- 0.04440 0.05392 0.05486 0.06633 0.07071 Eigenvalues --- 0.07631 0.09904 0.11439 0.11925 0.12935 Eigenvalues --- 0.15930 0.15998 0.16009 0.18705 0.20325 Eigenvalues --- 0.21940 0.23594 0.25560 0.33115 0.33378 Eigenvalues --- 0.34083 0.34128 0.34234 0.34407 0.34664 Eigenvalues --- 0.37014 0.37423 0.42555 0.45248 0.49063 Eigenvalues --- 1.53336 Eigenvalue 1 is 4.04D-05 Eigenvector: D21 D18 D20 D19 D17 1 -0.32900 -0.32182 -0.30123 -0.29680 -0.29406 D16 D15 D14 D13 D6 1 -0.28963 -0.28890 -0.26113 -0.25671 0.19909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.94790569D-03. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 Iteration 1 RMS(Cart)= 0.11013187 RMS(Int)= 0.02470020 Iteration 2 RMS(Cart)= 0.02881788 RMS(Int)= 0.00046850 Iteration 3 RMS(Cart)= 0.00049957 RMS(Int)= 0.00012212 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77274 -0.00050 0.00000 -0.00173 -0.00173 2.77101 R2 2.76345 -0.00062 0.00000 0.00027 0.00027 2.76372 R3 1.91546 0.00021 0.00000 0.00019 0.00019 1.91564 R4 2.94858 -0.00055 0.00000 -0.00341 -0.00341 2.94517 R5 2.06281 0.00012 0.00000 0.00357 0.00357 2.06637 R6 2.07197 0.00033 0.00000 0.00310 0.00310 2.07507 R7 2.67545 0.00076 0.00000 0.00382 0.00382 2.67927 R8 2.06765 0.00031 0.00000 0.00264 0.00264 2.07028 R9 2.07189 -0.00019 0.00000 0.00592 0.00592 2.07781 R10 1.84259 -0.00028 0.00000 0.01320 0.01320 1.85579 R11 2.06237 -0.00006 0.00000 -0.00001 -0.00001 2.06236 R12 2.06338 -0.00006 0.00000 0.00034 0.00034 2.06373 R13 2.07821 0.00003 0.00000 -0.00072 -0.00072 2.07748 A1 2.00257 -0.00048 0.00000 -0.00418 -0.00424 1.99834 A2 1.92283 0.00033 0.00000 0.01581 0.01574 1.93856 A3 1.91431 -0.00005 0.00000 0.01089 0.01080 1.92511 A4 1.94611 -0.00040 0.00000 0.01682 0.01665 1.96276 A5 1.87041 0.00033 0.00000 -0.03850 -0.03838 1.83204 A6 1.95606 0.00036 0.00000 0.02159 0.02145 1.97751 A7 1.91522 -0.00026 0.00000 0.00846 0.00857 1.92380 A8 1.91622 -0.00024 0.00000 -0.00376 -0.00414 1.91209 A9 1.85688 0.00024 0.00000 -0.00653 -0.00638 1.85051 A10 1.95387 0.00150 0.00000 0.01781 0.01772 1.97159 A11 1.93279 -0.00098 0.00000 0.02491 0.02488 1.95767 A12 1.90196 -0.00042 0.00000 -0.04216 -0.04209 1.85987 A13 1.88490 0.00042 0.00000 -0.01743 -0.01770 1.86720 A14 1.91906 -0.00104 0.00000 0.03119 0.03145 1.95051 A15 1.86940 0.00048 0.00000 -0.01487 -0.01465 1.85475 A16 1.82761 0.00195 0.00000 0.01366 0.01366 1.84126 A17 1.90812 -0.00011 0.00000 -0.00065 -0.00065 1.90747 A18 1.90905 -0.00014 0.00000 -0.00275 -0.00275 1.90629 A19 1.98759 0.00001 0.00000 0.00248 0.00248 1.99007 A20 1.88063 0.00012 0.00000 0.00182 0.00182 1.88245 A21 1.88999 0.00006 0.00000 0.00016 0.00016 1.89015 A22 1.88549 0.00006 0.00000 -0.00102 -0.00101 1.88447 D1 2.61060 0.00069 0.00000 0.15019 0.14997 2.76057 D2 0.51441 0.00103 0.00000 0.15442 0.15439 0.66880 D3 -1.51644 0.00034 0.00000 0.17384 0.17403 -1.34241 D4 -1.50219 0.00053 0.00000 0.17437 0.17420 -1.32799 D5 2.68480 0.00087 0.00000 0.17860 0.17861 2.86341 D6 0.65395 0.00018 0.00000 0.19803 0.19825 0.85220 D7 3.11288 0.00004 0.00000 0.02911 0.02911 -3.14120 D8 -1.11486 0.00005 0.00000 0.02933 0.02933 -1.08553 D9 0.99645 0.00003 0.00000 0.02769 0.02770 1.02415 D10 0.93799 -0.00001 0.00000 0.00238 0.00238 0.94036 D11 2.99343 -0.00000 0.00000 0.00260 0.00260 2.99603 D12 -1.17844 -0.00001 0.00000 0.00097 0.00096 -1.17748 D13 -0.18948 -0.00087 0.00000 -0.23054 -0.23074 -0.42022 D14 1.91510 -0.00000 0.00000 -0.22344 -0.22331 1.69178 D15 -2.31609 -0.00025 0.00000 -0.25255 -0.25251 -2.56860 D16 1.88011 -0.00088 0.00000 -0.26245 -0.26262 1.61749 D17 -2.29850 -0.00001 0.00000 -0.25534 -0.25520 -2.55370 D18 -0.24650 -0.00025 0.00000 -0.28445 -0.28440 -0.53090 D19 -2.36806 -0.00088 0.00000 -0.26762 -0.26779 -2.63586 D20 -0.26349 -0.00001 0.00000 -0.26051 -0.26037 -0.52385 D21 1.78851 -0.00026 0.00000 -0.28963 -0.28957 1.49895 D22 -0.13239 0.00117 0.00000 0.15976 0.15952 0.02713 D23 -2.26458 0.00116 0.00000 0.12908 0.12911 -2.13546 D24 1.98438 0.00091 0.00000 0.13977 0.13998 2.12436 Item Value Threshold Converged? Maximum Force 0.001949 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.381398 0.001800 NO RMS Displacement 0.127267 0.001200 NO Predicted change in Energy=-1.832007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.069430 0.033476 -0.007713 2 6 0 0.014149 -0.112568 1.448957 3 6 0 1.459271 0.111543 1.987822 4 8 0 2.457652 -0.129080 1.010319 5 1 0 1.970891 -0.364765 0.190611 6 6 0 -1.219481 -0.631932 -0.618873 7 1 0 -1.198204 -0.470019 -1.697942 8 1 0 -1.149673 -1.707019 -0.440132 9 1 0 -2.191034 -0.286982 -0.237192 10 1 0 -0.043518 1.010102 -0.278172 11 1 0 1.609950 1.132871 2.354438 12 1 0 1.574711 -0.548768 2.859391 13 1 0 -0.309147 -1.137825 1.649016 14 1 0 -0.685299 0.537189 1.991513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.466356 0.000000 3 C 2.514992 1.558518 0.000000 4 O 2.729278 2.482615 1.417807 0.000000 5 H 2.088263 2.340059 1.928365 0.982040 0.000000 6 C 1.462498 2.463230 3.810949 4.053200 3.302290 7 H 2.093922 3.391245 4.580966 4.562477 3.690647 8 H 2.093617 2.732290 4.001089 4.196008 3.455055 9 H 2.157905 2.781430 4.293511 4.815755 4.184578 10 H 1.013715 2.060749 2.863654 3.035423 2.483518 11 H 3.099798 2.217566 1.095547 2.029231 2.656189 12 H 3.355964 2.148243 1.099531 2.091600 2.704294 13 H 2.043076 1.093478 2.191577 3.013416 2.814808 14 H 2.151727 1.098080 2.186406 3.359285 3.333484 6 7 8 9 10 6 C 0.000000 7 H 1.091356 0.000000 8 H 1.092077 1.764826 0.000000 9 H 1.099358 1.775670 1.772604 0.000000 10 H 2.048229 2.353678 2.938120 2.509169 0.000000 11 H 4.467751 5.184281 4.846660 4.814563 3.111216 12 H 4.462370 5.335217 4.432907 4.882437 3.859150 13 H 2.495587 3.526828 2.322715 2.797001 2.897964 14 H 2.909693 3.858707 3.341409 2.813117 2.405618 11 12 13 14 11 H 0.000000 12 H 1.756169 0.000000 13 H 3.055588 2.315365 0.000000 14 H 2.398900 2.653330 1.750562 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.847070 -0.288900 -0.326662 2 6 0 0.008473 0.845056 0.037196 3 6 0 1.524851 0.490144 -0.022910 4 8 0 1.774556 -0.897438 0.126896 5 1 0 0.890007 -1.315618 0.211163 6 6 0 -2.217872 -0.199859 0.175210 7 1 0 -2.776207 -1.082054 -0.142678 8 1 0 -2.201056 -0.189692 1.267110 9 1 0 -2.761523 0.693428 -0.164008 10 1 0 -0.848620 -0.437258 -1.329460 11 1 0 1.984155 0.797642 -0.968800 12 1 0 2.016253 1.079981 0.764227 13 1 0 -0.279955 1.099422 1.060818 14 1 0 -0.182721 1.743904 -0.563883 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4427384 2.7189315 2.3747179 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4677085776 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 on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.45D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387980/Gau-1300158.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999975 0.001796 -0.001881 -0.006506 Ang= 0.80 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 Petite list 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) = -249.777584291 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003511399 0.000647793 0.001461338 2 6 0.000742476 -0.001812119 -0.002887840 3 6 -0.005342098 0.002571803 0.000345044 4 8 -0.006885805 -0.009479199 -0.005772105 5 1 0.004124473 0.003481498 0.006979023 6 6 0.001249471 0.001608797 0.000414601 7 1 -0.000032808 -0.000037636 0.000112433 8 1 0.000034788 0.000050198 -0.000085331 9 1 -0.000282920 0.000256713 0.000403722 10 1 -0.000270850 0.000766504 0.000256055 11 1 -0.004539033 0.001427340 -0.000979493 12 1 0.004323331 0.000051892 -0.003098675 13 1 0.003318222 -0.000551277 0.002241011 14 1 0.000049355 0.001017693 0.000610216 ------------------------------------------------------------------- Cartesian Forces: Max 0.009479199 RMS 0.003030723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008866868 RMS 0.002697786 Search for a local minimum. Step number 7 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.61D-03 DEPred=-1.83D-03 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 9.25D-01 DXNew= 1.4518D+00 2.7740D+00 Trust test= 8.81D-01 RLast= 9.25D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00052 0.00573 0.00942 0.01006 0.02606 Eigenvalues --- 0.04326 0.05196 0.05377 0.06645 0.07060 Eigenvalues --- 0.07645 0.09799 0.11534 0.11904 0.12995 Eigenvalues --- 0.15944 0.16001 0.16014 0.17740 0.20697 Eigenvalues --- 0.21138 0.22767 0.25072 0.33086 0.33379 Eigenvalues --- 0.34053 0.34133 0.34212 0.34406 0.34663 Eigenvalues --- 0.36989 0.37416 0.42127 0.45245 0.49158 Eigenvalues --- 1.92322 RFO step: Lambda=-6.17012417D-04 EMin= 5.19539137D-04 Quartic linear search produced a step of 0.38310. Iteration 1 RMS(Cart)= 0.08135481 RMS(Int)= 0.00318412 Iteration 2 RMS(Cart)= 0.00507523 RMS(Int)= 0.00008356 Iteration 3 RMS(Cart)= 0.00001780 RMS(Int)= 0.00008256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77101 -0.00246 -0.00066 -0.00084 -0.00151 2.76951 R2 2.76372 -0.00197 0.00010 -0.00103 -0.00093 2.76279 R3 1.91564 0.00066 0.00007 0.00070 0.00077 1.91641 R4 2.94517 -0.00887 -0.00130 -0.01299 -0.01430 2.93087 R5 2.06637 -0.00005 0.00137 0.00233 0.00370 2.07007 R6 2.07507 0.00087 0.00119 0.00243 0.00362 2.07869 R7 2.67927 -0.00176 0.00146 0.00298 0.00444 2.68371 R8 2.07028 0.00038 0.00101 0.00134 0.00235 2.07263 R9 2.07781 -0.00203 0.00227 0.00069 0.00295 2.08077 R10 1.85579 -0.00870 0.00506 -0.00105 0.00400 1.85979 R11 2.06236 -0.00012 -0.00000 -0.00005 -0.00006 2.06231 R12 2.06373 -0.00006 0.00013 0.00049 0.00063 2.06435 R13 2.07748 0.00047 -0.00028 0.00030 0.00002 2.07750 A1 1.99834 -0.00000 -0.00162 -0.00205 -0.00369 1.99464 A2 1.93856 -0.00031 0.00603 -0.00205 0.00395 1.94251 A3 1.92511 -0.00033 0.00414 0.00171 0.00581 1.93091 A4 1.96276 -0.00667 0.00638 0.01013 0.01641 1.97916 A5 1.83204 0.00531 -0.01470 0.00181 -0.01277 1.81927 A6 1.97751 0.00135 0.00822 0.00398 0.01214 1.98965 A7 1.92380 -0.00137 0.00328 -0.00982 -0.00647 1.91733 A8 1.91209 0.00183 -0.00158 -0.00810 -0.01000 1.90209 A9 1.85051 -0.00004 -0.00244 0.00141 -0.00099 1.84951 A10 1.97159 -0.00485 0.00679 0.00606 0.01281 1.98441 A11 1.95767 -0.00383 0.00953 -0.00780 0.00166 1.95933 A12 1.85987 0.00556 -0.01613 -0.00396 -0.02009 1.83978 A13 1.86720 0.00612 -0.00678 0.00400 -0.00291 1.86429 A14 1.95051 -0.00354 0.01205 0.00042 0.01264 1.96315 A15 1.85475 0.00058 -0.00561 0.00084 -0.00474 1.85001 A16 1.84126 -0.00033 0.00523 0.00486 0.01009 1.85135 A17 1.90747 0.00014 -0.00025 0.00162 0.00137 1.90884 A18 1.90629 0.00007 -0.00105 0.00043 -0.00063 1.90567 A19 1.99007 -0.00043 0.00095 -0.00140 -0.00045 1.98962 A20 1.88245 -0.00005 0.00070 -0.00002 0.00067 1.88312 A21 1.89015 0.00015 0.00006 0.00048 0.00054 1.89069 A22 1.88447 0.00013 -0.00039 -0.00108 -0.00147 1.88301 D1 2.76057 0.00075 0.05745 0.03769 0.09497 2.85554 D2 0.66880 0.00270 0.05915 0.04293 0.10206 0.77085 D3 -1.34241 -0.00112 0.06667 0.03816 0.10500 -1.23742 D4 -1.32799 0.00004 0.06673 0.03664 0.10322 -1.22477 D5 2.86341 0.00199 0.06843 0.04188 0.11031 2.97372 D6 0.85220 -0.00183 0.07595 0.03712 0.11325 0.96545 D7 -3.14120 -0.00042 0.01115 0.00014 0.01130 -3.12990 D8 -1.08553 -0.00036 0.01124 0.00130 0.01254 -1.07299 D9 1.02415 -0.00043 0.01061 -0.00072 0.00990 1.03404 D10 0.94036 0.00027 0.00091 0.00312 0.00402 0.94439 D11 2.99603 0.00033 0.00100 0.00427 0.00527 3.00130 D12 -1.17748 0.00026 0.00037 0.00226 0.00263 -1.17486 D13 -0.42022 -0.00360 -0.08840 -0.05888 -0.14740 -0.56762 D14 1.69178 -0.00198 -0.08555 -0.05498 -0.14051 1.55127 D15 -2.56860 0.00001 -0.09674 -0.06046 -0.15715 -2.72575 D16 1.61749 -0.00201 -0.10061 -0.05670 -0.15744 1.46004 D17 -2.55370 -0.00039 -0.09777 -0.05281 -0.15056 -2.70425 D18 -0.53090 0.00160 -0.10895 -0.05828 -0.16720 -0.69809 D19 -2.63586 -0.00178 -0.10259 -0.06543 -0.16807 -2.80393 D20 -0.52385 -0.00016 -0.09975 -0.06153 -0.16119 -0.68504 D21 1.49895 0.00184 -0.11093 -0.06700 -0.17783 1.32112 D22 0.02713 -0.00077 0.06111 0.05818 0.11916 0.14630 D23 -2.13546 0.00288 0.04946 0.06125 0.11071 -2.02475 D24 2.12436 0.00044 0.05362 0.05765 0.11140 2.23576 Item Value Threshold Converged? Maximum Force 0.008867 0.000450 NO RMS Force 0.002698 0.000300 NO Maximum Displacement 0.236946 0.001800 NO RMS Displacement 0.082192 0.001200 NO Predicted change in Energy=-7.766504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.073708 0.021080 -0.020940 2 6 0 0.035432 -0.160959 1.429170 3 6 0 1.452953 0.138767 1.982569 4 8 0 2.498703 -0.179495 1.075949 5 1 0 2.061387 -0.402645 0.222998 6 6 0 -1.253978 -0.601785 -0.617985 7 1 0 -1.249049 -0.427949 -1.695366 8 1 0 -1.213334 -1.680725 -0.451872 9 1 0 -2.207215 -0.233399 -0.212718 10 1 0 -0.020449 1.001643 -0.274119 11 1 0 1.578483 1.194010 2.253963 12 1 0 1.525226 -0.427407 2.924180 13 1 0 -0.210171 -1.216717 1.587385 14 1 0 -0.703440 0.411803 2.008830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.465560 0.000000 3 C 2.521624 1.550952 0.000000 4 O 2.803693 2.488536 1.420156 0.000000 5 H 2.190360 2.370181 1.938920 0.984159 0.000000 6 C 1.462006 2.459217 3.826065 4.138884 3.426157 7 H 2.094458 3.388789 4.598824 4.667715 3.826192 8 H 2.092986 2.721658 4.043036 4.285691 3.579488 9 H 2.157172 2.780379 4.284229 4.879471 4.294119 10 H 1.014121 2.062997 2.829859 3.092555 2.559920 11 H 3.046421 2.212969 1.096791 2.030033 2.628179 12 H 3.381044 2.127331 1.101094 2.103586 2.753991 13 H 2.034077 1.095435 2.181625 2.945403 2.772046 14 H 2.160831 1.099997 2.173768 3.387273 3.390692 6 7 8 9 10 6 C 0.000000 7 H 1.091326 0.000000 8 H 1.092409 1.765502 0.000000 9 H 1.099368 1.776000 1.771933 0.000000 10 H 2.052029 2.360749 2.941032 2.512180 0.000000 11 H 4.415405 5.120828 4.835275 4.738514 2.997463 12 H 4.505698 5.388581 4.524185 4.879435 3.828891 13 H 2.516214 3.532403 2.319528 2.862773 2.902122 14 H 2.868904 3.837178 3.270125 2.759148 2.454841 11 12 13 14 11 H 0.000000 12 H 1.755284 0.000000 13 H 3.074933 2.328440 0.000000 14 H 2.424688 2.551292 1.752999 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.866512 -0.303542 -0.319722 2 6 0 -0.001259 0.809765 0.079969 3 6 0 1.510774 0.500520 -0.073578 4 8 0 1.840279 -0.862513 0.150944 5 1 0 0.983639 -1.341130 0.226197 6 6 0 -2.244451 -0.195196 0.156732 7 1 0 -2.811585 -1.066699 -0.174680 8 1 0 -2.247129 -0.188524 1.249117 9 1 0 -2.766871 0.708690 -0.187762 10 1 0 -0.845603 -0.444192 -1.323824 11 1 0 1.888424 0.758193 -1.070541 12 1 0 2.020824 1.178151 0.628614 13 1 0 -0.242333 0.972605 1.136067 14 1 0 -0.226400 1.757276 -0.431428 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7997117 2.6406370 2.3312416 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.8415157305 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 on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.38D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387980/Gau-1300158.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999984 0.000802 -0.001960 -0.005274 Ang= 0.65 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 Petite list 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) = -249.778400015 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.005340599 0.001974201 0.002341142 2 6 0.000957763 -0.004274069 -0.003729861 3 6 -0.007051456 0.004022817 -0.000237834 4 8 -0.009112874 -0.010898918 -0.007887058 5 1 0.004630524 0.003840936 0.010873337 6 6 0.001759226 0.001620644 0.000472046 7 1 -0.000020388 -0.000045519 0.000138302 8 1 0.000087521 0.000139340 -0.000189581 9 1 -0.000382908 0.000316804 0.000497013 10 1 -0.001068583 0.000781126 0.000482127 11 1 -0.005169591 0.001249526 -0.001242782 12 1 0.006706139 -0.000428059 -0.004493522 13 1 0.003256580 0.000197558 0.003108616 14 1 0.000067446 0.001503613 -0.000131944 ------------------------------------------------------------------- Cartesian Forces: Max 0.010898918 RMS 0.004028754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012352703 RMS 0.003725705 Search for a local minimum. Step number 8 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.16D-04 DEPred=-7.77D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-01 DXNew= 2.4417D+00 1.7358D+00 Trust test= 1.05D+00 RLast= 5.79D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.00434 0.00941 0.00966 0.02577 Eigenvalues --- 0.04243 0.05120 0.05391 0.06673 0.07061 Eigenvalues --- 0.07639 0.09496 0.11529 0.11922 0.13095 Eigenvalues --- 0.15897 0.15997 0.16008 0.16799 0.20385 Eigenvalues --- 0.21112 0.22917 0.24781 0.33095 0.33378 Eigenvalues --- 0.34046 0.34130 0.34232 0.34406 0.34663 Eigenvalues --- 0.36948 0.37410 0.42149 0.45250 0.48810 Eigenvalues --- 1.39274 RFO step: Lambda=-1.07091928D-03 EMin= 1.09633393D-03 Quartic linear search produced a step of 0.54112. Iteration 1 RMS(Cart)= 0.05949226 RMS(Int)= 0.00206120 Iteration 2 RMS(Cart)= 0.00315132 RMS(Int)= 0.00006275 Iteration 3 RMS(Cart)= 0.00001125 RMS(Int)= 0.00006219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76951 -0.00353 -0.00081 -0.00225 -0.00306 2.76645 R2 2.76279 -0.00241 -0.00050 -0.00246 -0.00296 2.75983 R3 1.91641 0.00058 0.00042 0.00069 0.00110 1.91752 R4 2.93087 -0.01063 -0.00774 -0.01436 -0.02210 2.90877 R5 2.07007 -0.00047 0.00200 0.00171 0.00371 2.07378 R6 2.07869 0.00067 0.00196 0.00171 0.00367 2.08236 R7 2.68371 -0.00363 0.00240 0.00206 0.00446 2.68817 R8 2.07263 0.00030 0.00127 0.00187 0.00315 2.07578 R9 2.08077 -0.00318 0.00160 -0.00281 -0.00122 2.07955 R10 1.85979 -0.01235 0.00217 -0.00642 -0.00425 1.85554 R11 2.06231 -0.00014 -0.00003 -0.00026 -0.00029 2.06201 R12 2.06435 -0.00016 0.00034 0.00015 0.00049 2.06484 R13 2.07750 0.00062 0.00001 0.00044 0.00045 2.07796 A1 1.99464 0.00032 -0.00200 -0.00184 -0.00386 1.99079 A2 1.94251 -0.00050 0.00214 -0.00580 -0.00368 1.93883 A3 1.93091 -0.00057 0.00314 -0.00299 0.00013 1.93104 A4 1.97916 -0.01043 0.00888 0.00251 0.01142 1.99058 A5 1.81927 0.00727 -0.00691 0.01605 0.00925 1.82852 A6 1.98965 0.00179 0.00657 -0.00244 0.00416 1.99381 A7 1.91733 -0.00098 -0.00350 -0.01368 -0.01724 1.90008 A8 1.90209 0.00354 -0.00541 -0.00842 -0.01399 1.88809 A9 1.84951 -0.00058 -0.00054 0.00665 0.00590 1.85541 A10 1.98441 -0.00772 0.00693 0.01119 0.01815 2.00256 A11 1.95933 -0.00409 0.00090 -0.01779 -0.01701 1.94232 A12 1.83978 0.00850 -0.01087 0.00827 -0.00260 1.83718 A13 1.86429 0.00800 -0.00157 0.01450 0.01297 1.87726 A14 1.96315 -0.00492 0.00684 -0.02397 -0.01705 1.94610 A15 1.85001 0.00030 -0.00257 0.00617 0.00354 1.85355 A16 1.85135 -0.00188 0.00546 0.00877 0.01423 1.86559 A17 1.90884 0.00012 0.00074 0.00129 0.00204 1.91088 A18 1.90567 0.00006 -0.00034 0.00025 -0.00009 1.90558 A19 1.98962 -0.00045 -0.00024 -0.00212 -0.00237 1.98725 A20 1.88312 -0.00008 0.00036 -0.00021 0.00016 1.88328 A21 1.89069 0.00018 0.00029 0.00125 0.00154 1.89223 A22 1.88301 0.00018 -0.00079 -0.00040 -0.00120 1.88181 D1 2.85554 0.00074 0.05139 0.02405 0.07540 2.93095 D2 0.77085 0.00286 0.05523 0.02904 0.08424 0.85510 D3 -1.23742 -0.00176 0.05682 0.01247 0.06933 -1.16808 D4 -1.22477 -0.00020 0.05586 0.01356 0.06939 -1.15539 D5 2.97372 0.00191 0.05969 0.01855 0.07823 3.05195 D6 0.96545 -0.00270 0.06128 0.00198 0.06332 1.02877 D7 -3.12990 -0.00055 0.00611 -0.00782 -0.00171 -3.13161 D8 -1.07299 -0.00054 0.00679 -0.00717 -0.00039 -1.07338 D9 1.03404 -0.00056 0.00536 -0.00893 -0.00357 1.03047 D10 0.94439 0.00036 0.00218 0.00407 0.00625 0.95064 D11 3.00130 0.00037 0.00285 0.00472 0.00757 3.00886 D12 -1.17486 0.00034 0.00142 0.00296 0.00439 -1.17047 D13 -0.56762 -0.00455 -0.07976 -0.02271 -0.10246 -0.67008 D14 1.55127 -0.00285 -0.07604 -0.00875 -0.08484 1.46643 D15 -2.72575 0.00041 -0.08504 -0.00542 -0.09041 -2.81616 D16 1.46004 -0.00251 -0.08520 -0.01010 -0.09538 1.36467 D17 -2.70425 -0.00081 -0.08147 0.00386 -0.07776 -2.78202 D18 -0.69809 0.00245 -0.09047 0.00719 -0.08333 -0.78142 D19 -2.80393 -0.00174 -0.09095 -0.01449 -0.10534 -2.90927 D20 -0.68504 -0.00005 -0.08722 -0.00053 -0.08772 -0.77276 D21 1.32112 0.00321 -0.09623 0.00280 -0.09329 1.22783 D22 0.14630 -0.00158 0.06448 0.08165 0.14625 0.29255 D23 -2.02475 0.00289 0.05991 0.08625 0.14601 -1.87874 D24 2.23576 0.00031 0.06028 0.08287 0.14318 2.37894 Item Value Threshold Converged? Maximum Force 0.012353 0.000450 NO RMS Force 0.003726 0.000300 NO Maximum Displacement 0.188143 0.001800 NO RMS Displacement 0.060779 0.001200 NO Predicted change in Energy=-7.435633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.073970 0.000558 -0.034774 2 6 0 0.049623 -0.197139 1.410481 3 6 0 1.439506 0.148634 1.974374 4 8 0 2.529815 -0.222466 1.139467 5 1 0 2.160948 -0.385654 0.244228 6 6 0 -1.281734 -0.581152 -0.614258 7 1 0 -1.292948 -0.399842 -1.690201 8 1 0 -1.271151 -1.662227 -0.455879 9 1 0 -2.214789 -0.187414 -0.185872 10 1 0 0.001317 0.983147 -0.276595 11 1 0 1.530337 1.223901 2.179689 12 1 0 1.489515 -0.355748 2.951149 13 1 0 -0.139269 -1.267264 1.563574 14 1 0 -0.706361 0.338889 2.006662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463940 0.000000 3 C 2.519765 1.539256 0.000000 4 O 2.865010 2.495084 1.422518 0.000000 5 H 2.285139 2.419375 1.949191 0.981909 0.000000 6 C 1.460438 2.453476 3.826062 4.210952 3.553488 7 H 2.094437 3.384940 4.603938 4.759412 3.958739 8 H 2.091752 2.715553 4.066081 4.366393 3.728149 9 H 2.154361 2.770560 4.258341 4.926360 4.401291 10 H 1.014705 2.059522 2.798510 3.138795 2.609383 11 H 2.995701 2.191701 1.098456 2.042791 2.595062 12 H 3.389274 2.114735 1.100451 2.093366 2.789110 13 H 2.041165 1.097399 2.160105 2.897496 2.794442 14 H 2.163758 1.101939 2.154527 3.397056 3.442760 6 7 8 9 10 6 C 0.000000 7 H 1.091170 0.000000 8 H 1.092667 1.765685 0.000000 9 H 1.099608 1.777055 1.771562 0.000000 10 H 2.051162 2.363486 2.940973 2.507902 0.000000 11 H 4.355698 5.058017 4.808773 4.649050 2.903308 12 H 4.521367 5.411671 4.575588 4.857068 3.798118 13 H 2.553220 3.559558 2.348478 2.921374 2.910384 14 H 2.836680 3.815312 3.222974 2.712850 2.475709 11 12 13 14 11 H 0.000000 12 H 1.758439 0.000000 13 H 3.061549 2.325760 0.000000 14 H 2.411640 2.489267 1.760013 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.881655 -0.322448 -0.306143 2 6 0 -0.010742 0.779556 0.106435 3 6 0 1.489054 0.508196 -0.108704 4 8 0 1.898529 -0.825501 0.169034 5 1 0 1.085462 -1.375733 0.186709 6 6 0 -2.264140 -0.190088 0.145627 7 1 0 -2.841714 -1.051813 -0.192738 8 1 0 -2.285396 -0.179435 1.238035 9 1 0 -2.762649 0.723402 -0.209565 10 1 0 -0.845281 -0.460027 -1.310820 11 1 0 1.792612 0.740404 -1.138528 12 1 0 2.009837 1.232510 0.535614 13 1 0 -0.199389 0.897910 1.180999 14 1 0 -0.255162 1.747950 -0.359120 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1408342 2.5820366 2.2998885 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.4902687736 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 on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.19D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387980/Gau-1300158.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999983 0.002063 -0.002042 -0.004962 Ang= 0.66 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 Petite list 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) = -249.779402886 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.006385414 0.003072213 0.002815962 2 6 0.000458314 -0.007884437 -0.003209877 3 6 -0.004777424 0.005992146 -0.000041772 4 8 -0.008918362 -0.008695885 -0.007689384 5 1 0.002551480 0.002503532 0.011635200 6 6 0.001454837 0.000954245 0.000426710 7 1 -0.000037624 0.000005073 0.000078256 8 1 0.000106569 0.000222910 -0.000272667 9 1 -0.000473217 0.000269360 0.000357450 10 1 -0.001576266 0.000654624 0.000598429 11 1 -0.003277883 0.000551443 -0.001341240 12 1 0.006905922 0.000089156 -0.004283193 13 1 0.001398410 0.001313186 0.001824748 14 1 -0.000200170 0.000952433 -0.000898621 ------------------------------------------------------------------- Cartesian Forces: Max 0.011635200 RMS 0.003923961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012498115 RMS 0.003857919 Search for a local minimum. Step number 9 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.00D-03 DEPred=-7.44D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 2.9193D+00 1.2514D+00 Trust test= 1.35D+00 RLast= 4.17D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.00811 0.00937 0.00949 0.02593 Eigenvalues --- 0.04171 0.05057 0.05447 0.06634 0.07078 Eigenvalues --- 0.07634 0.10236 0.11440 0.12659 0.13153 Eigenvalues --- 0.15633 0.15987 0.16004 0.16308 0.19792 Eigenvalues --- 0.21019 0.23161 0.27603 0.33095 0.33383 Eigenvalues --- 0.34044 0.34146 0.34293 0.34405 0.34664 Eigenvalues --- 0.36844 0.37480 0.42509 0.45249 0.47809 Eigenvalues --- 0.75961 RFO step: Lambda=-2.67936674D-03 EMin= 5.36709859D-04 Quartic linear search produced a step of 1.09227. Iteration 1 RMS(Cart)= 0.09722293 RMS(Int)= 0.02260544 Iteration 2 RMS(Cart)= 0.03100236 RMS(Int)= 0.00047705 Iteration 3 RMS(Cart)= 0.00056892 RMS(Int)= 0.00006558 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00006558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76645 -0.00375 -0.00334 -0.00304 -0.00638 2.76006 R2 2.75983 -0.00168 -0.00324 0.00206 -0.00118 2.75865 R3 1.91752 0.00037 0.00121 -0.00055 0.00065 1.91817 R4 2.90877 -0.00732 -0.02414 -0.01275 -0.03689 2.87188 R5 2.07378 -0.00127 0.00405 -0.00066 0.00340 2.07718 R6 2.08236 0.00011 0.00401 -0.00086 0.00315 2.08551 R7 2.68817 -0.00558 0.00488 -0.00573 -0.00086 2.68731 R8 2.07578 0.00002 0.00344 0.00028 0.00372 2.07950 R9 2.07955 -0.00353 -0.00133 -0.00356 -0.00489 2.07466 R10 1.85554 -0.01198 -0.00464 -0.00724 -0.01189 1.84365 R11 2.06201 -0.00008 -0.00032 0.00020 -0.00012 2.06189 R12 2.06484 -0.00026 0.00053 0.00043 0.00096 2.06580 R13 2.07796 0.00064 0.00049 0.00079 0.00129 2.07925 A1 1.99079 0.00052 -0.00421 0.00273 -0.00151 1.98928 A2 1.93883 -0.00057 -0.00402 -0.00830 -0.01233 1.92650 A3 1.93104 -0.00064 0.00014 0.00372 0.00380 1.93484 A4 1.99058 -0.01250 0.01247 -0.00865 0.00386 1.99444 A5 1.82852 0.00666 0.01010 0.00552 0.01570 1.84422 A6 1.99381 0.00182 0.00455 -0.00683 -0.00223 1.99158 A7 1.90008 0.00125 -0.01883 0.01232 -0.00666 1.89342 A8 1.88809 0.00482 -0.01528 0.00638 -0.00900 1.87910 A9 1.85541 -0.00136 0.00644 -0.00784 -0.00168 1.85373 A10 2.00256 -0.01086 0.01982 -0.02579 -0.00595 1.99660 A11 1.94232 -0.00152 -0.01858 0.00478 -0.01388 1.92844 A12 1.83718 0.00956 -0.00284 0.02870 0.02593 1.86311 A13 1.87726 0.00772 0.01417 -0.00448 0.00970 1.88697 A14 1.94610 -0.00396 -0.01862 0.00298 -0.01556 1.93055 A15 1.85355 -0.00053 0.00387 -0.00431 -0.00038 1.85317 A16 1.86559 -0.00397 0.01555 -0.02500 -0.00946 1.85613 A17 1.91088 0.00003 0.00222 0.00201 0.00423 1.91511 A18 1.90558 0.00006 -0.00010 0.00282 0.00271 1.90829 A19 1.98725 -0.00017 -0.00259 -0.00086 -0.00345 1.98380 A20 1.88328 -0.00010 0.00017 -0.00249 -0.00233 1.88095 A21 1.89223 0.00005 0.00168 -0.00023 0.00145 1.89368 A22 1.88181 0.00013 -0.00131 -0.00144 -0.00275 1.87906 D1 2.93095 0.00081 0.08236 0.01848 0.10086 3.03180 D2 0.85510 0.00177 0.09202 0.00451 0.09647 0.95156 D3 -1.16808 -0.00170 0.07573 0.01403 0.08973 -1.07835 D4 -1.15539 -0.00012 0.07579 0.01881 0.09467 -1.06072 D5 3.05195 0.00083 0.08545 0.00484 0.09028 -3.14096 D6 1.02877 -0.00264 0.06916 0.01436 0.08354 1.11231 D7 -3.13161 -0.00054 -0.00187 0.00054 -0.00135 -3.13295 D8 -1.07338 -0.00061 -0.00043 0.00034 -0.00009 -1.07348 D9 1.03047 -0.00052 -0.00390 -0.00005 -0.00396 1.02651 D10 0.95064 0.00035 0.00682 0.00652 0.01335 0.96398 D11 3.00886 0.00028 0.00826 0.00632 0.01460 3.02346 D12 -1.17047 0.00038 0.00479 0.00593 0.01073 -1.15974 D13 -0.67008 -0.00437 -0.11191 -0.15148 -0.26336 -0.93344 D14 1.46643 -0.00347 -0.09267 -0.17311 -0.26577 1.20066 D15 -2.81616 0.00048 -0.09875 -0.15999 -0.25871 -3.07487 D16 1.36467 -0.00276 -0.10418 -0.14155 -0.24583 1.11883 D17 -2.78202 -0.00186 -0.08494 -0.16318 -0.24824 -3.03026 D18 -0.78142 0.00208 -0.09101 -0.15007 -0.24119 -1.02261 D19 -2.90927 -0.00116 -0.11506 -0.14096 -0.25592 3.11800 D20 -0.77276 -0.00026 -0.09582 -0.16259 -0.25833 -1.03109 D21 1.22783 0.00369 -0.10189 -0.14947 -0.25127 0.97656 D22 0.29255 -0.00178 0.15974 0.01137 0.17124 0.46379 D23 -1.87874 0.00182 0.15949 0.02664 0.18600 -1.69275 D24 2.37894 0.00003 0.15639 0.03286 0.18926 2.56820 Item Value Threshold Converged? Maximum Force 0.012498 0.000450 NO RMS Force 0.003858 0.000300 NO Maximum Displacement 0.400839 0.001800 NO RMS Displacement 0.122357 0.001200 NO Predicted change in Energy=-1.979746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.084562 0.012180 -0.041491 2 6 0 0.079966 -0.259729 1.384075 3 6 0 1.419178 0.178666 1.953212 4 8 0 2.548888 -0.328104 1.253778 5 1 0 2.254689 -0.490391 0.337840 6 6 0 -1.309344 -0.539358 -0.613128 7 1 0 -1.357447 -0.304200 -1.677505 8 1 0 -1.297798 -1.627794 -0.512099 9 1 0 -2.226987 -0.169148 -0.131970 10 1 0 -0.018876 1.009054 -0.221099 11 1 0 1.490431 1.276676 1.968402 12 1 0 1.437753 -0.143634 3.002539 13 1 0 -0.003286 -1.350667 1.489701 14 1 0 -0.711767 0.172672 2.019789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460563 0.000000 3 C 2.503556 1.519736 0.000000 4 O 2.954415 2.473303 1.422065 0.000000 5 H 2.422512 2.424301 1.937820 0.975619 0.000000 6 C 1.459813 2.448917 3.813987 4.291377 3.689047 7 H 2.096873 3.382515 4.596185 4.883896 4.140508 8 H 2.093545 2.713911 4.089379 4.427698 3.825735 9 H 2.151988 2.761998 4.214675 4.975394 4.517670 10 H 1.015052 2.048454 2.735904 3.249101 2.780260 11 H 2.849425 2.165962 1.100424 2.050935 2.522964 12 H 3.407028 2.115771 1.097865 2.080100 2.808603 13 H 2.051464 1.099197 2.139418 2.759509 2.676810 14 H 2.160560 1.103604 2.131993 3.386653 3.473970 6 7 8 9 10 6 C 0.000000 7 H 1.091106 0.000000 8 H 1.093176 1.764549 0.000000 9 H 1.100289 1.778488 1.770745 0.000000 10 H 2.053429 2.374347 2.945045 2.504368 0.000000 11 H 4.219125 4.888989 4.728959 4.507901 2.672741 12 H 4.558090 5.453599 4.694534 4.822460 3.720524 13 H 2.604976 3.600005 2.399950 2.995104 2.914680 14 H 2.792192 3.783424 3.161576 2.653827 2.490223 11 12 13 14 11 H 0.000000 12 H 1.757695 0.000000 13 H 3.059947 2.412924 0.000000 14 H 2.463969 2.384593 1.761675 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.905336 -0.315731 -0.328722 2 6 0 -0.008948 0.717266 0.183771 3 6 0 1.453876 0.506998 -0.170530 4 8 0 1.967771 -0.769268 0.189089 5 1 0 1.206993 -1.380020 0.194652 6 6 0 -2.283752 -0.188305 0.134731 7 1 0 -2.888176 -0.996113 -0.280757 8 1 0 -2.309276 -0.278734 1.223861 9 1 0 -2.752348 0.770903 -0.131678 10 1 0 -0.866293 -0.346427 -1.342558 11 1 0 1.612842 0.648013 -1.250242 12 1 0 2.018229 1.305533 0.328625 13 1 0 -0.111021 0.682797 1.277675 14 1 0 -0.282828 1.742556 -0.119068 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7415089 2.5082293 2.2819479 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.4886565032 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 on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.96D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387980/Gau-1300158.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999876 -0.014245 -0.004516 -0.005045 Ang= -1.81 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 Petite list 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) = -249.781311339 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.006947312 0.002184633 0.001946823 2 6 -0.004037525 -0.010208261 -0.000055816 3 6 -0.000886845 0.009036590 -0.000860960 4 8 -0.006479771 -0.006845437 -0.005051687 5 1 0.002401683 0.002227689 0.007108152 6 6 0.001089724 0.000643614 0.000768715 7 1 0.000129841 0.000260725 0.000149938 8 1 0.000393275 0.000490489 -0.000150606 9 1 -0.000433017 0.000171626 0.000158311 10 1 -0.001848438 0.000258737 -0.000076717 11 1 -0.002475704 0.000404457 -0.000419821 12 1 0.005747273 -0.001796358 -0.003660417 13 1 0.000381159 0.001804822 0.001615199 14 1 -0.000928967 0.001366673 -0.001471115 ------------------------------------------------------------------- Cartesian Forces: Max 0.010208261 RMS 0.003483410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013312922 RMS 0.003023041 Search for a local minimum. Step number 10 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.91D-03 DEPred=-1.98D-03 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 8.59D-01 DXNew= 2.9193D+00 2.5771D+00 Trust test= 9.64D-01 RLast= 8.59D-01 DXMaxT set to 2.58D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00626 0.00939 0.00958 0.02600 Eigenvalues --- 0.04109 0.05104 0.05494 0.06268 0.07087 Eigenvalues --- 0.07605 0.09872 0.11131 0.11942 0.12705 Eigenvalues --- 0.13249 0.15966 0.16006 0.16047 0.19148 Eigenvalues --- 0.21789 0.23107 0.27755 0.33143 0.33385 Eigenvalues --- 0.33871 0.34116 0.34218 0.34407 0.34660 Eigenvalues --- 0.35743 0.37488 0.38897 0.42853 0.45259 Eigenvalues --- 0.52830 RFO step: Lambda=-4.16380667D-03 EMin= 2.12936356D-03 Quartic linear search produced a step of 0.23176. Iteration 1 RMS(Cart)= 0.05837630 RMS(Int)= 0.00689283 Iteration 2 RMS(Cart)= 0.00636974 RMS(Int)= 0.00055306 Iteration 3 RMS(Cart)= 0.00008131 RMS(Int)= 0.00054620 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76006 -0.00269 -0.00148 -0.00781 -0.00929 2.75078 R2 2.75865 -0.00194 -0.00027 -0.00519 -0.00547 2.75318 R3 1.91817 0.00015 0.00015 0.00135 0.00150 1.91967 R4 2.87188 -0.00170 -0.00855 -0.00895 -0.01750 2.85438 R5 2.07718 -0.00167 0.00079 -0.00565 -0.00486 2.07232 R6 2.08551 0.00035 0.00073 -0.00035 0.00038 2.08589 R7 2.68731 -0.00260 -0.00020 -0.00785 -0.00805 2.67927 R8 2.07950 0.00024 0.00086 0.00443 0.00529 2.08479 R9 2.07466 -0.00287 -0.00113 -0.01823 -0.01936 2.05531 R10 1.84365 -0.00777 -0.00275 -0.02684 -0.02960 1.81405 R11 2.06189 -0.00010 -0.00003 -0.00058 -0.00061 2.06129 R12 2.06580 -0.00050 0.00022 -0.00168 -0.00145 2.06435 R13 2.07925 0.00049 0.00030 0.00172 0.00202 2.08126 A1 1.98928 0.00010 -0.00035 0.00159 0.00093 1.99020 A2 1.92650 0.00020 -0.00286 -0.02374 -0.02704 1.89945 A3 1.93484 -0.00096 0.00088 -0.02376 -0.02337 1.91147 A4 1.99444 -0.01331 0.00090 -0.06030 -0.06007 1.93437 A5 1.84422 0.00561 0.00364 0.06310 0.06706 1.91128 A6 1.99158 0.00220 -0.00052 -0.02811 -0.02971 1.96187 A7 1.89342 0.00216 -0.00154 -0.00438 -0.00494 1.88848 A8 1.87910 0.00563 -0.00208 0.01633 0.01236 1.89146 A9 1.85373 -0.00158 -0.00039 0.02056 0.02030 1.87403 A10 1.99660 -0.00756 -0.00138 -0.01193 -0.01322 1.98339 A11 1.92844 -0.00062 -0.00322 -0.03953 -0.04264 1.88580 A12 1.86311 0.00647 0.00601 0.07397 0.07971 1.94281 A13 1.88697 0.00537 0.00225 0.05759 0.06010 1.94707 A14 1.93055 -0.00321 -0.00361 -0.10330 -0.10591 1.82464 A15 1.85317 -0.00008 -0.00009 0.02351 0.02454 1.87771 A16 1.85613 -0.00038 -0.00219 0.00524 0.00305 1.85918 A17 1.91511 -0.00038 0.00098 -0.00001 0.00097 1.91608 A18 1.90829 -0.00038 0.00063 0.00014 0.00077 1.90906 A19 1.98380 0.00024 -0.00080 -0.00316 -0.00396 1.97985 A20 1.88095 0.00024 -0.00054 -0.00132 -0.00186 1.87909 A21 1.89368 0.00004 0.00034 0.00197 0.00231 1.89599 A22 1.87906 0.00026 -0.00064 0.00248 0.00184 1.88090 D1 3.03180 0.00039 0.02337 0.01425 0.03636 3.06817 D2 0.95156 0.00157 0.02236 0.01175 0.03444 0.98601 D3 -1.07835 -0.00126 0.02080 -0.03853 -0.01708 -1.09543 D4 -1.06072 -0.00066 0.02194 -0.03564 -0.01478 -1.07549 D5 -3.14096 0.00052 0.02092 -0.03813 -0.01670 3.12553 D6 1.11231 -0.00230 0.01936 -0.08842 -0.06822 1.04409 D7 -3.13295 -0.00032 -0.00031 -0.04049 -0.04074 3.10949 D8 -1.07348 -0.00048 -0.00002 -0.04202 -0.04198 -1.11545 D9 1.02651 -0.00026 -0.00092 -0.04084 -0.04170 0.98481 D10 0.96398 0.00011 0.00309 0.00954 0.01257 0.97655 D11 3.02346 -0.00004 0.00338 0.00801 0.01133 3.03479 D12 -1.15974 0.00017 0.00249 0.00918 0.01161 -1.14813 D13 -0.93344 -0.00272 -0.06104 -0.01570 -0.07711 -1.01055 D14 1.20066 -0.00163 -0.06159 0.02096 -0.04058 1.16008 D15 -3.07487 0.00154 -0.05996 0.06962 0.00984 -3.06503 D16 1.11883 -0.00236 -0.05697 0.02364 -0.03356 1.08527 D17 -3.03026 -0.00127 -0.05753 0.06030 0.00297 -3.02729 D18 -1.02261 0.00190 -0.05590 0.10896 0.05339 -0.96922 D19 3.11800 -0.00023 -0.05931 0.05382 -0.00586 3.11214 D20 -1.03109 0.00086 -0.05987 0.09049 0.03067 -1.00042 D21 0.97656 0.00403 -0.05823 0.13915 0.08109 1.05765 D22 0.46379 -0.00034 0.03969 0.17731 0.21614 0.67993 D23 -1.69275 0.00162 0.04311 0.19308 0.23550 -1.45724 D24 2.56820 0.00037 0.04386 0.18805 0.23346 2.80166 Item Value Threshold Converged? Maximum Force 0.013313 0.000450 NO RMS Force 0.003023 0.000300 NO Maximum Displacement 0.181904 0.001800 NO RMS Displacement 0.060627 0.001200 NO Predicted change in Energy=-2.604354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.067028 -0.012986 -0.016291 2 6 0 0.059255 -0.295478 1.406088 3 6 0 1.394021 0.177892 1.931307 4 8 0 2.504338 -0.399319 1.264825 5 1 0 2.269485 -0.448442 0.335337 6 6 0 -1.290369 -0.527852 -0.617098 7 1 0 -1.329089 -0.250398 -1.671296 8 1 0 -1.290365 -1.618830 -0.561257 9 1 0 -2.206406 -0.166096 -0.124153 10 1 0 -0.016730 0.991843 -0.156749 11 1 0 1.413462 1.279359 1.872143 12 1 0 1.528464 -0.097540 2.974850 13 1 0 -0.010105 -1.377231 1.572176 14 1 0 -0.738094 0.181301 2.002163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.455648 0.000000 3 C 2.442179 1.510475 0.000000 4 O 2.898695 2.451361 1.417806 0.000000 5 H 2.402615 2.460696 1.925059 0.959956 0.000000 6 C 1.456921 2.443105 3.768075 4.237683 3.685919 7 H 2.094803 3.376362 4.536243 4.830956 4.124988 8 H 2.090999 2.728220 4.080076 4.384239 3.853080 9 H 2.147560 2.737077 4.160086 4.916783 4.508265 10 H 1.015845 2.026185 2.648152 3.211228 2.746515 11 H 2.725471 2.128661 1.103226 2.092082 2.465734 12 H 3.391116 2.158418 1.087622 1.991881 2.763924 13 H 2.094667 1.096625 2.125783 2.715364 2.754806 14 H 2.135938 1.103806 2.133295 3.375522 3.495772 6 7 8 9 10 6 C 0.000000 7 H 1.090785 0.000000 8 H 1.092406 1.762467 0.000000 9 H 1.101356 1.780574 1.772181 0.000000 10 H 2.035571 2.357817 2.932812 2.477210 0.000000 11 H 4.095489 4.734733 4.650980 4.379267 2.498903 12 H 4.586183 5.456706 4.771182 4.853634 3.658044 13 H 2.674592 3.678257 2.499795 3.027889 2.932872 14 H 2.769194 3.745656 3.180660 2.607267 2.416246 11 12 13 14 11 H 0.000000 12 H 1.767778 0.000000 13 H 3.028861 2.443829 0.000000 14 H 2.419056 2.482167 1.773098 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.877984 -0.304622 -0.316113 2 6 0 -0.006969 0.730670 0.220928 3 6 0 1.425637 0.497516 -0.197182 4 8 0 1.936760 -0.762907 0.203145 5 1 0 1.224212 -1.395692 0.087498 6 6 0 -2.262919 -0.202142 0.124422 7 1 0 -2.857995 -0.988039 -0.342551 8 1 0 -2.311065 -0.348252 1.205942 9 1 0 -2.724378 0.771425 -0.104066 10 1 0 -0.841127 -0.270342 -1.330709 11 1 0 1.488843 0.631947 -1.290361 12 1 0 2.094415 1.221848 0.262166 13 1 0 -0.051044 0.714313 1.316545 14 1 0 -0.304549 1.742130 -0.105849 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7094218 2.5693220 2.3383686 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.7524932542 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 on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.13D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387980/Gau-1300158.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999984 -0.005511 -0.001303 0.000087 Ang= -0.65 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 Petite list 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) = -249.782576789 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003602316 0.000222341 -0.001992104 2 6 -0.003724958 -0.005178748 0.005525639 3 6 0.005739988 0.005756810 0.002824916 4 8 0.000102481 0.000524957 0.001540920 5 1 -0.001201468 -0.000507270 -0.007641120 6 6 -0.000879280 -0.001274109 0.000166089 7 1 -0.000055518 0.000400550 -0.000063911 8 1 0.000031477 0.000038213 -0.000013887 9 1 -0.000258061 -0.000134570 -0.000357684 10 1 -0.000209103 0.000119379 -0.000483843 11 1 0.003911981 -0.000655463 -0.000483721 12 1 -0.004468999 0.001206187 0.003701813 13 1 -0.002108878 0.000795507 -0.003618866 14 1 -0.000481979 -0.001313783 0.000895760 ------------------------------------------------------------------- Cartesian Forces: Max 0.007641120 RMS 0.002673379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007718612 RMS 0.002370235 Search for a local minimum. Step number 11 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.27D-03 DEPred=-2.60D-03 R= 4.86D-01 Trust test= 4.86D-01 RLast= 4.75D-01 DXMaxT set to 2.58D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00882 0.00940 0.01140 0.02778 Eigenvalues --- 0.04526 0.05288 0.05473 0.06130 0.07106 Eigenvalues --- 0.07602 0.09884 0.11177 0.12169 0.12764 Eigenvalues --- 0.14161 0.15959 0.16004 0.16026 0.18749 Eigenvalues --- 0.21084 0.23353 0.26715 0.32864 0.33374 Eigenvalues --- 0.33540 0.34089 0.34187 0.34411 0.34636 Eigenvalues --- 0.34736 0.37489 0.38099 0.42886 0.45259 Eigenvalues --- 0.54782 RFO step: Lambda=-9.72898375D-04 EMin= 2.11354756D-03 Quartic linear search produced a step of -0.29690. Iteration 1 RMS(Cart)= 0.03302964 RMS(Int)= 0.00057489 Iteration 2 RMS(Cart)= 0.00067049 RMS(Int)= 0.00022924 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00022924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75078 0.00237 0.00276 0.00300 0.00576 2.75653 R2 2.75318 0.00143 0.00162 0.00115 0.00277 2.75596 R3 1.91967 0.00017 -0.00044 0.00041 -0.00004 1.91963 R4 2.85438 0.00557 0.00520 0.01354 0.01874 2.87312 R5 2.07232 -0.00120 0.00144 -0.00444 -0.00299 2.06933 R6 2.08589 0.00026 -0.00011 0.00019 0.00008 2.08597 R7 2.67927 0.00200 0.00239 -0.00074 0.00165 2.68091 R8 2.08479 -0.00056 -0.00157 -0.00033 -0.00190 2.08290 R9 2.05531 0.00269 0.00575 0.00154 0.00729 2.06260 R10 1.81405 0.00772 0.00879 0.00461 0.01339 1.82745 R11 2.06129 0.00017 0.00018 0.00023 0.00041 2.06169 R12 2.06435 -0.00004 0.00043 -0.00079 -0.00035 2.06399 R13 2.08126 0.00001 -0.00060 0.00008 -0.00052 2.08074 A1 1.99020 -0.00051 -0.00028 0.00164 0.00144 1.99164 A2 1.89945 0.00042 0.00803 0.00037 0.00852 1.90797 A3 1.91147 0.00011 0.00694 -0.00628 0.00076 1.91223 A4 1.93437 -0.00443 0.01784 -0.03601 -0.01801 1.91636 A5 1.91128 -0.00190 -0.01991 -0.00740 -0.02735 1.88392 A6 1.96187 0.00233 0.00882 0.00550 0.01476 1.97664 A7 1.88848 0.00387 0.00147 0.01418 0.01492 1.90340 A8 1.89146 0.00144 -0.00367 0.02310 0.01993 1.91138 A9 1.87403 -0.00108 -0.00603 0.00251 -0.00371 1.87032 A10 1.98339 -0.00718 0.00392 -0.02763 -0.02373 1.95966 A11 1.88580 0.00589 0.01266 0.01467 0.02727 1.91307 A12 1.94281 -0.00281 -0.02367 0.00422 -0.01920 1.92362 A13 1.94707 -0.00146 -0.01784 -0.00240 -0.02018 1.92689 A14 1.82464 0.00677 0.03144 0.00804 0.03913 1.86377 A15 1.87771 -0.00121 -0.00729 0.00415 -0.00324 1.87447 A16 1.85918 0.00125 -0.00090 0.00205 0.00114 1.86032 A17 1.91608 -0.00036 -0.00029 -0.00226 -0.00255 1.91353 A18 1.90906 -0.00004 -0.00023 -0.00131 -0.00154 1.90752 A19 1.97985 0.00068 0.00118 0.00279 0.00396 1.98381 A20 1.87909 0.00018 0.00055 0.00086 0.00142 1.88050 A21 1.89599 -0.00031 -0.00069 -0.00150 -0.00218 1.89381 A22 1.88090 -0.00016 -0.00055 0.00142 0.00087 1.88177 D1 3.06817 -0.00018 -0.01080 -0.01849 -0.02875 3.03942 D2 0.98601 -0.00102 -0.01023 -0.00900 -0.01954 0.96646 D3 -1.09543 0.00012 0.00507 -0.01069 -0.00579 -1.10122 D4 -1.07549 -0.00008 0.00439 -0.02521 -0.02032 -1.09581 D5 3.12553 -0.00091 0.00496 -0.01572 -0.01111 3.11442 D6 1.04409 0.00023 0.02025 -0.01741 0.00264 1.04674 D7 3.10949 -0.00001 0.01210 -0.00964 0.00243 3.11193 D8 -1.11545 -0.00002 0.01246 -0.01070 0.00174 -1.11371 D9 0.98481 0.00019 0.01238 -0.00798 0.00438 0.98920 D10 0.97655 -0.00028 -0.00373 -0.00655 -0.01027 0.96628 D11 3.03479 -0.00030 -0.00336 -0.00761 -0.01096 3.02383 D12 -1.14813 -0.00008 -0.00345 -0.00489 -0.00832 -1.15645 D13 -1.01055 0.00239 0.02289 -0.02871 -0.00555 -1.01610 D14 1.16008 -0.00003 0.01205 -0.03994 -0.02789 1.13219 D15 -3.06503 0.00050 -0.00292 -0.02344 -0.02647 -3.09150 D16 1.08527 -0.00015 0.00997 -0.05048 -0.04045 1.04481 D17 -3.02729 -0.00258 -0.00088 -0.06171 -0.06279 -3.09008 D18 -0.96922 -0.00205 -0.01585 -0.04521 -0.06137 -1.03059 D19 3.11214 0.00139 0.00174 -0.02776 -0.02571 3.08643 D20 -1.00042 -0.00104 -0.00911 -0.03899 -0.04804 -1.04846 D21 1.05765 -0.00050 -0.02408 -0.02249 -0.04663 1.01103 D22 0.67993 0.00155 -0.06417 0.03170 -0.03187 0.64806 D23 -1.45724 0.00024 -0.06992 0.03477 -0.03520 -1.49245 D24 2.80166 -0.00147 -0.06932 0.02648 -0.04339 2.75828 Item Value Threshold Converged? Maximum Force 0.007719 0.000450 NO RMS Force 0.002370 0.000300 NO Maximum Displacement 0.116123 0.001800 NO RMS Displacement 0.033102 0.001200 NO Predicted change in Energy=-7.967913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.068665 0.006666 0.000460 2 6 0 0.052100 -0.286414 1.424297 3 6 0 1.402765 0.189221 1.935243 4 8 0 2.483132 -0.412457 1.239946 5 1 0 2.208036 -0.489795 0.316087 6 6 0 -1.274993 -0.530806 -0.618245 7 1 0 -1.306030 -0.244629 -1.670587 8 1 0 -1.249689 -1.621689 -0.570534 9 1 0 -2.206233 -0.194023 -0.136840 10 1 0 -0.033479 1.012139 -0.139848 11 1 0 1.461093 1.287300 1.859669 12 1 0 1.520992 -0.072191 2.988340 13 1 0 -0.016571 -1.371780 1.552280 14 1 0 -0.751620 0.164679 2.031776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458695 0.000000 3 C 2.437585 1.520392 0.000000 4 O 2.867692 2.441269 1.418679 0.000000 5 H 2.351480 2.432602 1.931629 0.967045 0.000000 6 C 1.458389 2.448036 3.769500 4.194089 3.606403 7 H 2.094426 3.380025 4.530763 4.780912 4.044210 8 H 2.091026 2.730744 4.073552 4.321346 3.744748 9 H 2.151354 2.746953 4.179147 4.892178 4.447290 10 H 1.015825 2.034727 2.654429 3.204160 2.736434 11 H 2.727057 2.156707 1.102221 2.077930 2.469541 12 H 3.385359 2.156332 1.091479 2.024445 2.790584 13 H 2.076288 1.095041 2.144271 2.695620 2.693500 14 H 2.148869 1.103848 2.156686 3.379897 3.483028 6 7 8 9 10 6 C 0.000000 7 H 1.091002 0.000000 8 H 1.092219 1.763402 0.000000 9 H 1.101082 1.779131 1.772370 0.000000 10 H 2.037375 2.354148 2.932866 2.485095 0.000000 11 H 4.114818 4.739882 4.660090 4.430536 2.511479 12 H 4.586427 5.452283 4.768983 4.865573 3.657556 13 H 2.646137 3.649664 2.467666 3.005804 2.923466 14 H 2.789306 3.765952 3.195497 2.635804 2.439235 11 12 13 14 11 H 0.000000 12 H 1.767966 0.000000 13 H 3.057562 2.472913 0.000000 14 H 2.487166 2.477072 1.769440 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.868523 -0.280632 -0.334851 2 6 0 0.000861 0.745341 0.230253 3 6 0 1.438369 0.494600 -0.196702 4 8 0 1.902772 -0.784947 0.202971 5 1 0 1.156052 -1.391942 0.107351 6 6 0 -2.250881 -0.209294 0.124382 7 1 0 -2.840098 -0.986787 -0.364098 8 1 0 -2.283608 -0.393454 1.200466 9 1 0 -2.730047 0.763677 -0.065645 10 1 0 -0.843407 -0.221325 -1.348632 11 1 0 1.525417 0.610946 -1.289303 12 1 0 2.102043 1.228754 0.263604 13 1 0 -0.064708 0.679508 1.321345 14 1 0 -0.294249 1.770740 -0.052497 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4287682 2.6020780 2.3614582 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.8117208637 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 on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.49D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387980/Gau-1300158.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999967 -0.007513 0.000971 0.002778 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 Petite list 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) = -249.783449593 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000971913 0.000685774 -0.001526460 2 6 -0.000458995 -0.000969721 0.001960688 3 6 0.000844992 0.001263473 0.001018383 4 8 0.000273479 -0.001063158 -0.000243050 5 1 -0.000666653 0.000749501 -0.000692210 6 6 -0.000129822 -0.000687878 -0.000088456 7 1 -0.000112762 0.000133233 -0.000042427 8 1 -0.000106141 -0.000122094 -0.000084702 9 1 -0.000066964 -0.000025850 -0.000055837 10 1 -0.000233343 0.000066427 0.000048533 11 1 0.000112312 -0.000708487 -0.000236680 12 1 -0.000565910 0.000283007 0.000436785 13 1 -0.000093941 0.000303618 -0.000347357 14 1 0.000231835 0.000092157 -0.000147210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001960688 RMS 0.000635039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002269959 RMS 0.000538147 Search for a local minimum. Step number 12 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -8.73D-04 DEPred=-7.97D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 4.3342D+00 5.0683D-01 Trust test= 1.10D+00 RLast= 1.69D-01 DXMaxT set to 2.58D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00802 0.00940 0.01179 0.02741 Eigenvalues --- 0.04539 0.05204 0.05441 0.06201 0.07084 Eigenvalues --- 0.07619 0.09754 0.11246 0.12200 0.12673 Eigenvalues --- 0.14184 0.15967 0.16002 0.16047 0.17793 Eigenvalues --- 0.22030 0.22251 0.24613 0.32870 0.33373 Eigenvalues --- 0.33570 0.34054 0.34258 0.34404 0.34474 Eigenvalues --- 0.34685 0.37508 0.38502 0.42894 0.45260 Eigenvalues --- 0.54374 RFO step: Lambda=-1.68842972D-04 EMin= 2.20028476D-03 Quartic linear search produced a step of 0.14314. Iteration 1 RMS(Cart)= 0.03372762 RMS(Int)= 0.00045635 Iteration 2 RMS(Cart)= 0.00061407 RMS(Int)= 0.00002444 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75653 0.00169 0.00082 0.00534 0.00617 2.76270 R2 2.75596 0.00072 0.00040 0.00195 0.00235 2.75830 R3 1.91963 0.00005 -0.00001 0.00025 0.00025 1.91988 R4 2.87312 0.00026 0.00268 0.00132 0.00401 2.87713 R5 2.06933 -0.00034 -0.00043 -0.00167 -0.00209 2.06723 R6 2.08597 -0.00021 0.00001 -0.00100 -0.00099 2.08498 R7 2.68091 0.00029 0.00024 0.00090 0.00114 2.68205 R8 2.08290 -0.00068 -0.00027 -0.00251 -0.00278 2.08011 R9 2.06260 0.00029 0.00104 -0.00011 0.00093 2.06353 R10 1.82745 0.00079 0.00192 -0.00057 0.00134 1.82879 R11 2.06169 0.00008 0.00006 0.00025 0.00031 2.06200 R12 2.06399 0.00012 -0.00005 0.00033 0.00028 2.06428 R13 2.08074 0.00002 -0.00007 0.00021 0.00013 2.08088 A1 1.99164 -0.00017 0.00021 -0.00017 0.00004 1.99168 A2 1.90797 -0.00005 0.00122 -0.00287 -0.00165 1.90632 A3 1.91223 0.00018 0.00011 -0.00037 -0.00026 1.91196 A4 1.91636 -0.00042 -0.00258 -0.00437 -0.00697 1.90939 A5 1.88392 -0.00018 -0.00392 0.00113 -0.00280 1.88113 A6 1.97664 0.00023 0.00211 -0.00082 0.00133 1.97796 A7 1.90340 0.00010 0.00214 -0.00355 -0.00150 1.90190 A8 1.91138 0.00025 0.00285 0.00487 0.00772 1.91910 A9 1.87032 0.00002 -0.00053 0.00268 0.00213 1.87245 A10 1.95966 -0.00227 -0.00340 -0.01281 -0.01623 1.94343 A11 1.91307 0.00079 0.00390 -0.00278 0.00107 1.91414 A12 1.92362 -0.00004 -0.00275 0.00590 0.00320 1.92681 A13 1.92689 0.00034 -0.00289 0.00281 -0.00012 1.92677 A14 1.86377 0.00145 0.00560 0.00449 0.01010 1.87388 A15 1.87447 -0.00017 -0.00046 0.00335 0.00290 1.87737 A16 1.86032 -0.00136 0.00016 -0.00914 -0.00897 1.85135 A17 1.91353 -0.00001 -0.00036 -0.00015 -0.00051 1.91302 A18 1.90752 0.00021 -0.00022 0.00209 0.00187 1.90939 A19 1.98381 0.00006 0.00057 -0.00016 0.00040 1.98421 A20 1.88050 -0.00004 0.00020 -0.00008 0.00012 1.88062 A21 1.89381 -0.00012 -0.00031 -0.00153 -0.00184 1.89197 A22 1.88177 -0.00010 0.00012 -0.00018 -0.00006 1.88171 D1 3.03942 -0.00042 -0.00412 -0.04662 -0.05071 2.98871 D2 0.96646 -0.00020 -0.00280 -0.04054 -0.04338 0.92309 D3 -1.10122 -0.00024 -0.00083 -0.04413 -0.04496 -1.14618 D4 -1.09581 -0.00034 -0.00291 -0.04941 -0.05229 -1.14810 D5 3.11442 -0.00012 -0.00159 -0.04333 -0.04495 3.06947 D6 1.04674 -0.00017 0.00038 -0.04692 -0.04653 1.00020 D7 3.11193 -0.00014 0.00035 -0.01125 -0.01090 3.10103 D8 -1.11371 -0.00007 0.00025 -0.01020 -0.00995 -1.12366 D9 0.98920 -0.00001 0.00063 -0.00905 -0.00842 0.98078 D10 0.96628 -0.00010 -0.00147 -0.00709 -0.00856 0.95772 D11 3.02383 -0.00003 -0.00157 -0.00605 -0.00761 3.01622 D12 -1.15645 0.00003 -0.00119 -0.00489 -0.00608 -1.16253 D13 -1.01610 0.00055 -0.00079 0.02608 0.02529 -0.99081 D14 1.13219 -0.00002 -0.00399 0.01881 0.01482 1.14701 D15 -3.09150 0.00022 -0.00379 0.02475 0.02095 -3.07055 D16 1.04481 0.00015 -0.00579 0.02281 0.01700 1.06182 D17 -3.09008 -0.00042 -0.00899 0.01553 0.00653 -3.08355 D18 -1.03059 -0.00018 -0.00879 0.02148 0.01267 -1.01792 D19 3.08643 0.00038 -0.00368 0.02676 0.02311 3.10954 D20 -1.04846 -0.00019 -0.00688 0.01949 0.01264 -1.03583 D21 1.01103 0.00005 -0.00667 0.02544 0.01877 1.02980 D22 0.64806 0.00036 -0.00456 0.00820 0.00372 0.65177 D23 -1.49245 0.00070 -0.00504 0.01877 0.01369 -1.47875 D24 2.75828 -0.00009 -0.00621 0.01078 0.00453 2.76281 Item Value Threshold Converged? Maximum Force 0.002270 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.108488 0.001800 NO RMS Displacement 0.033755 0.001200 NO Predicted change in Energy=-9.987753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.068503 0.024944 0.010532 2 6 0 0.043324 -0.265197 1.439040 3 6 0 1.409268 0.182720 1.940648 4 8 0 2.456607 -0.435907 1.209392 5 1 0 2.150626 -0.484982 0.292594 6 6 0 -1.255164 -0.542559 -0.622161 7 1 0 -1.286448 -0.248101 -1.672379 8 1 0 -1.200679 -1.632880 -0.583443 9 1 0 -2.199695 -0.235369 -0.146734 10 1 0 -0.057661 1.031315 -0.128267 11 1 0 1.488369 1.278444 1.871531 12 1 0 1.538150 -0.091467 2.989751 13 1 0 -0.045372 -1.347880 1.567961 14 1 0 -0.751984 0.203141 2.043578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461958 0.000000 3 C 2.435990 1.522512 0.000000 4 O 2.832989 2.430188 1.419279 0.000000 5 H 2.294366 2.409018 1.926530 0.967755 0.000000 6 C 1.459632 2.451846 3.767388 4.140435 3.526967 7 H 2.095264 3.383713 4.528405 4.727613 3.966196 8 H 2.093564 2.740171 4.059465 4.245319 3.649158 9 H 2.152784 2.747126 4.190057 4.853910 4.379568 10 H 1.015955 2.036564 2.674397 3.203687 2.711607 11 H 2.731012 2.158247 1.100748 2.077237 2.457905 12 H 3.386832 2.160878 1.091974 2.032703 2.793678 13 H 2.076238 1.093933 2.144204 2.687036 2.682082 14 H 2.152249 1.103323 2.163798 3.376285 3.458989 6 7 8 9 10 6 C 0.000000 7 H 1.091165 0.000000 8 H 1.092368 1.763732 0.000000 9 H 1.101152 1.778138 1.772508 0.000000 10 H 2.038388 2.351830 2.934554 2.488602 0.000000 11 H 4.130559 4.752814 4.661939 4.468427 2.539777 12 H 4.588245 5.453287 4.758661 4.881571 3.678218 13 H 2.628453 3.639997 2.458555 2.969674 2.921969 14 H 2.813436 3.781218 3.236285 2.661884 2.425875 11 12 13 14 11 H 0.000000 12 H 1.769054 0.000000 13 H 3.056484 2.471357 0.000000 14 H 2.490995 2.495345 1.769513 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.860398 -0.257430 -0.355325 2 6 0 0.010406 0.761987 0.227609 3 6 0 1.451330 0.491009 -0.182697 4 8 0 1.861428 -0.812440 0.200962 5 1 0 1.092087 -1.384765 0.070161 6 6 0 -2.235427 -0.217188 0.132733 7 1 0 -2.827677 -0.978147 -0.377975 8 1 0 -2.248227 -0.446399 1.200706 9 1 0 -2.726563 0.758215 -0.008379 10 1 0 -0.855814 -0.162667 -1.366840 11 1 0 1.557774 0.622041 -1.270422 12 1 0 2.124994 1.200559 0.302196 13 1 0 -0.069532 0.686951 1.316034 14 1 0 -0.273540 1.790893 -0.051763 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1417367 2.6442898 2.3884697 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.0681921426 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 on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.63D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387980/Gau-1300158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.008341 0.000608 0.003649 Ang= -1.05 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 Petite list 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) = -249.783561924 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000006464 0.000328668 -0.000356391 2 6 -0.000196841 -0.000038152 0.001140854 3 6 -0.000124682 -0.000145757 -0.000691307 4 8 0.000830412 -0.000485878 0.001227285 5 1 -0.000524149 0.000548783 -0.000626435 6 6 -0.000285123 -0.000232164 0.000002166 7 1 0.000015373 0.000061057 0.000023193 8 1 0.000086225 0.000067877 0.000026611 9 1 0.000090254 -0.000031891 -0.000065893 10 1 -0.000149213 -0.000090745 -0.000117204 11 1 0.000140861 0.000072062 0.000020312 12 1 -0.000092179 0.000051196 -0.000143394 13 1 -0.000077400 -0.000169930 -0.000183077 14 1 0.000280000 0.000064875 -0.000256721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227285 RMS 0.000377206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000962490 RMS 0.000242881 Search for a local minimum. Step number 13 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.12D-04 DEPred=-9.99D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 4.3342D+00 3.9785D-01 Trust test= 1.12D+00 RLast= 1.33D-01 DXMaxT set to 2.58D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00238 0.00575 0.00939 0.01173 0.02749 Eigenvalues --- 0.04518 0.05365 0.05700 0.06231 0.07078 Eigenvalues --- 0.07612 0.09691 0.11214 0.12192 0.12562 Eigenvalues --- 0.13932 0.15947 0.15989 0.16054 0.17109 Eigenvalues --- 0.22067 0.23467 0.26765 0.33296 0.33402 Eigenvalues --- 0.33590 0.34160 0.34246 0.34421 0.34666 Eigenvalues --- 0.35305 0.37516 0.38851 0.43282 0.45261 Eigenvalues --- 0.53950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-4.72853811D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22290 -0.22290 Iteration 1 RMS(Cart)= 0.01173778 RMS(Int)= 0.00016566 Iteration 2 RMS(Cart)= 0.00017158 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76270 0.00052 0.00137 0.00099 0.00237 2.76507 R2 2.75830 0.00013 0.00052 0.00003 0.00055 2.75886 R3 1.91988 -0.00008 0.00005 -0.00007 -0.00001 1.91987 R4 2.87713 0.00015 0.00089 -0.00078 0.00011 2.87724 R5 2.06723 0.00015 -0.00047 0.00048 0.00002 2.06725 R6 2.08498 -0.00031 -0.00022 -0.00071 -0.00093 2.08405 R7 2.68205 -0.00011 0.00025 0.00019 0.00044 2.68249 R8 2.08011 0.00008 -0.00062 0.00067 0.00005 2.08016 R9 2.06353 -0.00016 0.00021 -0.00067 -0.00046 2.06307 R10 1.82879 0.00073 0.00030 0.00137 0.00167 1.83046 R11 2.06200 -0.00001 0.00007 -0.00006 0.00001 2.06202 R12 2.06428 -0.00006 0.00006 -0.00026 -0.00019 2.06408 R13 2.08088 -0.00011 0.00003 -0.00032 -0.00029 2.08059 A1 1.99168 -0.00018 0.00001 -0.00123 -0.00123 1.99045 A2 1.90632 0.00014 -0.00037 0.00142 0.00105 1.90737 A3 1.91196 -0.00000 -0.00006 -0.00060 -0.00066 1.91130 A4 1.90939 0.00051 -0.00155 -0.00066 -0.00222 1.90717 A5 1.88113 -0.00026 -0.00062 -0.00120 -0.00183 1.87930 A6 1.97796 -0.00022 0.00030 -0.00060 -0.00030 1.97766 A7 1.90190 -0.00006 -0.00033 0.00049 0.00014 1.90204 A8 1.91910 -0.00014 0.00172 -0.00002 0.00170 1.92080 A9 1.87245 0.00015 0.00047 0.00207 0.00254 1.87499 A10 1.94343 0.00061 -0.00362 0.00251 -0.00111 1.94232 A11 1.91414 0.00016 0.00024 0.00248 0.00271 1.91685 A12 1.92681 -0.00039 0.00071 -0.00365 -0.00293 1.92388 A13 1.92677 -0.00030 -0.00003 0.00185 0.00181 1.92858 A14 1.87388 -0.00013 0.00225 -0.00318 -0.00093 1.87295 A15 1.87737 0.00003 0.00065 -0.00025 0.00039 1.87776 A16 1.85135 -0.00096 -0.00200 -0.00355 -0.00555 1.84580 A17 1.91302 -0.00006 -0.00011 -0.00065 -0.00076 1.91226 A18 1.90939 -0.00012 0.00042 -0.00104 -0.00062 1.90877 A19 1.98421 0.00006 0.00009 0.00049 0.00059 1.98480 A20 1.88062 0.00008 0.00003 0.00061 0.00064 1.88127 A21 1.89197 -0.00000 -0.00041 0.00007 -0.00034 1.89163 A22 1.88171 0.00005 -0.00001 0.00055 0.00054 1.88225 D1 2.98871 -0.00009 -0.01130 -0.00540 -0.01670 2.97200 D2 0.92309 -0.00015 -0.00967 -0.00493 -0.01460 0.90849 D3 -1.14618 -0.00004 -0.01002 -0.00634 -0.01636 -1.16254 D4 -1.14810 -0.00011 -0.01165 -0.00598 -0.01763 -1.16573 D5 3.06947 -0.00017 -0.01002 -0.00551 -0.01553 3.05394 D6 1.00020 -0.00005 -0.01037 -0.00692 -0.01729 0.98291 D7 3.10103 0.00002 -0.00243 -0.00223 -0.00466 3.09637 D8 -1.12366 0.00000 -0.00222 -0.00248 -0.00470 -1.12835 D9 0.98078 0.00002 -0.00188 -0.00219 -0.00406 0.97671 D10 0.95772 -0.00004 -0.00191 -0.00275 -0.00466 0.95306 D11 3.01622 -0.00006 -0.00170 -0.00300 -0.00470 3.01152 D12 -1.16253 -0.00004 -0.00136 -0.00271 -0.00407 -1.16659 D13 -0.99081 -0.00005 0.00564 -0.01975 -0.01412 -1.00493 D14 1.14701 0.00009 0.00330 -0.01400 -0.01070 1.13631 D15 -3.07055 -0.00002 0.00467 -0.01500 -0.01033 -3.08089 D16 1.06182 -0.00010 0.00379 -0.02129 -0.01750 1.04431 D17 -3.08355 0.00004 0.00146 -0.01554 -0.01408 -3.09763 D18 -1.01792 -0.00007 0.00282 -0.01654 -0.01372 -1.03164 D19 3.10954 -0.00004 0.00515 -0.01852 -0.01337 3.09617 D20 -1.03583 0.00010 0.00282 -0.01277 -0.00995 -1.04577 D21 1.02980 -0.00000 0.00418 -0.01377 -0.00958 1.02022 D22 0.65177 0.00044 0.00083 0.03906 0.03989 0.69167 D23 -1.47875 0.00003 0.00305 0.03290 0.03595 -1.44281 D24 2.76281 0.00023 0.00101 0.03403 0.03503 2.79784 Item Value Threshold Converged? Maximum Force 0.000962 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.042108 0.001800 NO RMS Displacement 0.011742 0.001200 NO Predicted change in Energy=-2.381827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.072209 0.033809 0.012606 2 6 0 0.040382 -0.259977 1.441592 3 6 0 1.410566 0.180132 1.938702 4 8 0 2.451089 -0.458190 1.214217 5 1 0 2.155050 -0.479182 0.292166 6 6 0 -1.252507 -0.544939 -0.622472 7 1 0 -1.288121 -0.243817 -1.670667 8 1 0 -1.183416 -1.634546 -0.590463 9 1 0 -2.200549 -0.252811 -0.144899 10 1 0 -0.072703 1.040539 -0.123943 11 1 0 1.502056 1.274363 1.861322 12 1 0 1.534803 -0.087787 2.989730 13 1 0 -0.052424 -1.342807 1.566396 14 1 0 -0.751179 0.211439 2.047758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463212 0.000000 3 C 2.435134 1.522570 0.000000 4 O 2.837775 2.429506 1.419514 0.000000 5 H 2.302606 2.416827 1.923546 0.968637 0.000000 6 C 1.459923 2.452167 3.765275 4.134922 3.528786 7 H 2.094976 3.383982 4.526609 4.727600 3.970332 8 H 2.093294 2.741600 4.051972 4.224963 3.641326 9 H 2.153321 2.745683 4.191537 4.850476 4.383322 10 H 1.015949 2.038390 2.682329 3.225894 2.728660 11 H 2.726726 2.160293 1.100772 2.078737 2.442042 12 H 3.385342 2.158628 1.091731 2.032049 2.795487 13 H 2.075988 1.093942 2.144364 2.678461 2.691180 14 H 2.152765 1.102832 2.164721 3.376050 3.464856 6 7 8 9 10 6 C 0.000000 7 H 1.091172 0.000000 8 H 1.092265 1.764066 0.000000 9 H 1.100999 1.777801 1.772648 0.000000 10 H 2.038188 2.349291 2.933838 2.490165 0.000000 11 H 4.131187 4.750253 4.656690 4.479561 2.544763 12 H 4.585421 5.450921 4.753837 4.879138 3.681325 13 H 2.620675 3.635011 2.452814 2.954838 2.921985 14 H 2.820207 3.784475 3.248800 2.669072 2.421575 11 12 13 14 11 H 0.000000 12 H 1.769133 0.000000 13 H 3.058262 2.473912 0.000000 14 H 2.498326 2.490494 1.770777 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.862377 -0.247666 -0.366395 2 6 0 0.011338 0.762425 0.231372 3 6 0 1.451154 0.489450 -0.181705 4 8 0 1.859264 -0.814554 0.203055 5 1 0 1.096573 -1.388350 0.037772 6 6 0 -2.232480 -0.222219 0.137138 7 1 0 -2.828673 -0.970261 -0.387879 8 1 0 -2.233085 -0.479945 1.198562 9 1 0 -2.726723 0.755432 0.027048 10 1 0 -0.869531 -0.130325 -1.375519 11 1 0 1.559141 0.622036 -1.269114 12 1 0 2.124364 1.197526 0.305422 13 1 0 -0.070355 0.670940 1.318417 14 1 0 -0.269257 1.795108 -0.035220 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0888645 2.6455177 2.3915229 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.0369564740 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 on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.69D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387980/Gau-1300158.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999988 -0.004838 -0.000350 0.000114 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 Petite list 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) = -249.783586962 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000354261 0.000115877 -0.000039005 2 6 0.000280274 0.000471003 -0.000087555 3 6 -0.000245582 -0.000821014 0.000118319 4 8 0.000123511 0.000249734 0.000193197 5 1 0.000027252 0.000049023 0.000028850 6 6 -0.000066996 -0.000072433 -0.000134223 7 1 -0.000023322 -0.000022267 -0.000015733 8 1 0.000011780 0.000014976 -0.000011778 9 1 0.000040294 0.000001780 -0.000000290 10 1 -0.000090130 -0.000117202 0.000029933 11 1 0.000014776 -0.000027741 -0.000043005 12 1 0.000200153 0.000109288 0.000012016 13 1 -0.000018813 -0.000003019 0.000084374 14 1 0.000101062 0.000051997 -0.000135098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821014 RMS 0.000186661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000819825 RMS 0.000177285 Search for a local minimum. Step number 14 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -2.50D-05 DEPred=-2.38D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 4.3342D+00 2.5826D-01 Trust test= 1.05D+00 RLast= 8.61D-02 DXMaxT set to 2.58D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00269 0.00419 0.00940 0.01179 0.02748 Eigenvalues --- 0.04637 0.05426 0.05819 0.06303 0.07080 Eigenvalues --- 0.07619 0.09763 0.11277 0.12192 0.12690 Eigenvalues --- 0.13827 0.15983 0.16022 0.16083 0.18890 Eigenvalues --- 0.21883 0.23451 0.26814 0.33112 0.33383 Eigenvalues --- 0.33828 0.34185 0.34265 0.34429 0.34665 Eigenvalues --- 0.35550 0.37376 0.37722 0.42996 0.45278 Eigenvalues --- 0.54236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-1.09496392D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04199 0.15154 -0.19353 Iteration 1 RMS(Cart)= 0.00557697 RMS(Int)= 0.00001358 Iteration 2 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76507 0.00019 0.00129 -0.00058 0.00072 2.76579 R2 2.75886 0.00013 0.00048 -0.00018 0.00030 2.75915 R3 1.91987 -0.00012 0.00005 -0.00026 -0.00021 1.91966 R4 2.87724 0.00008 0.00078 -0.00084 -0.00006 2.87718 R5 2.06725 0.00001 -0.00040 0.00043 0.00002 2.06727 R6 2.08405 -0.00012 -0.00023 -0.00016 -0.00039 2.08366 R7 2.68249 -0.00014 0.00024 -0.00022 0.00001 2.68251 R8 2.08016 -0.00002 -0.00054 0.00038 -0.00016 2.08000 R9 2.06307 0.00001 0.00016 -0.00012 0.00004 2.06311 R10 1.83046 -0.00004 0.00033 -0.00023 0.00010 1.83056 R11 2.06202 0.00001 0.00006 -0.00004 0.00002 2.06204 R12 2.06408 -0.00001 0.00005 -0.00010 -0.00005 2.06403 R13 2.08059 -0.00003 0.00001 -0.00009 -0.00008 2.08051 A1 1.99045 0.00016 -0.00004 0.00019 0.00014 1.99059 A2 1.90737 -0.00006 -0.00028 0.00031 0.00003 1.90740 A3 1.91130 -0.00004 -0.00008 0.00004 -0.00003 1.91127 A4 1.90717 0.00082 -0.00144 0.00376 0.00231 1.90948 A5 1.87930 -0.00016 -0.00062 0.00068 0.00006 1.87935 A6 1.97766 -0.00033 0.00024 -0.00133 -0.00108 1.97658 A7 1.90204 -0.00027 -0.00028 -0.00049 -0.00078 1.90125 A8 1.92080 -0.00021 0.00156 -0.00227 -0.00071 1.92009 A9 1.87499 0.00013 0.00052 -0.00036 0.00016 1.87514 A10 1.94232 0.00063 -0.00319 0.00415 0.00096 1.94328 A11 1.91685 -0.00021 0.00032 -0.00076 -0.00044 1.91640 A12 1.92388 0.00010 0.00050 0.00028 0.00078 1.92466 A13 1.92858 -0.00026 0.00005 -0.00111 -0.00107 1.92752 A14 1.87295 -0.00028 0.00192 -0.00190 0.00002 1.87297 A15 1.87776 -0.00001 0.00058 -0.00085 -0.00027 1.87749 A16 1.84580 -0.00001 -0.00197 0.00132 -0.00065 1.84515 A17 1.91226 0.00006 -0.00013 0.00023 0.00010 1.91236 A18 1.90877 -0.00001 0.00034 -0.00043 -0.00010 1.90867 A19 1.98480 -0.00004 0.00010 -0.00014 -0.00004 1.98476 A20 1.88127 -0.00002 0.00005 -0.00006 -0.00000 1.88126 A21 1.89163 -0.00000 -0.00037 0.00029 -0.00008 1.89155 A22 1.88225 0.00002 0.00001 0.00011 0.00012 1.88237 D1 2.97200 -0.00010 -0.01052 0.00026 -0.01026 2.96175 D2 0.90849 -0.00013 -0.00901 -0.00161 -0.01062 0.89786 D3 -1.16254 0.00001 -0.00939 -0.00082 -0.01021 -1.17275 D4 -1.16573 -0.00007 -0.01086 0.00068 -0.01018 -1.17591 D5 3.05394 -0.00011 -0.00935 -0.00119 -0.01055 3.04339 D6 0.98291 0.00004 -0.00973 -0.00040 -0.01013 0.97278 D7 3.09637 0.00001 -0.00230 0.00109 -0.00122 3.09515 D8 -1.12835 0.00001 -0.00212 0.00090 -0.00122 -1.12958 D9 0.97671 -0.00000 -0.00180 0.00064 -0.00116 0.97555 D10 0.95306 -0.00000 -0.00185 0.00052 -0.00133 0.95173 D11 3.01152 -0.00001 -0.00167 0.00034 -0.00134 3.01019 D12 -1.16659 -0.00002 -0.00135 0.00007 -0.00128 -1.16787 D13 -1.00493 0.00003 0.00430 -0.00092 0.00338 -1.00155 D14 1.13631 -0.00002 0.00242 -0.00005 0.00237 1.13868 D15 -3.08089 -0.00009 0.00362 -0.00138 0.00224 -3.07865 D16 1.04431 0.00015 0.00256 0.00176 0.00431 1.04862 D17 -3.09763 0.00010 0.00067 0.00263 0.00330 -3.09433 D18 -1.03164 0.00003 0.00188 0.00130 0.00317 -1.02847 D19 3.09617 0.00002 0.00391 -0.00028 0.00363 3.09980 D20 -1.04577 -0.00002 0.00203 0.00059 0.00262 -1.04315 D21 1.02022 -0.00009 0.00323 -0.00074 0.00249 1.02270 D22 0.69167 -0.00008 0.00239 0.00034 0.00274 0.69441 D23 -1.44281 -0.00007 0.00416 -0.00077 0.00339 -1.43942 D24 2.79784 0.00024 0.00235 0.00194 0.00428 2.80212 Item Value Threshold Converged? Maximum Force 0.000820 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.016886 0.001800 NO RMS Displacement 0.005575 0.001200 NO Predicted change in Energy=-5.304366D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.074232 0.037800 0.012529 2 6 0 0.039501 -0.255549 1.441903 3 6 0 1.411747 0.177374 1.939535 4 8 0 2.450148 -0.462249 1.213140 5 1 0 2.154710 -0.476751 0.290716 6 6 0 -1.251304 -0.547161 -0.623204 7 1 0 -1.288827 -0.245133 -1.671085 8 1 0 -1.175776 -1.636349 -0.592373 9 1 0 -2.200950 -0.261035 -0.145278 10 1 0 -0.079969 1.044408 -0.123980 11 1 0 1.507586 1.271306 1.864411 12 1 0 1.535871 -0.093006 2.989969 13 1 0 -0.058542 -1.337806 1.567764 14 1 0 -0.749126 0.220375 2.047998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463591 0.000000 3 C 2.437410 1.522537 0.000000 4 O 2.839720 2.430283 1.419522 0.000000 5 H 2.304417 2.418320 1.923143 0.968690 0.000000 6 C 1.460080 2.452730 3.766222 4.132810 3.527201 7 H 2.095197 3.384562 4.528597 4.727138 3.969919 8 H 2.093342 2.742588 4.049127 4.217311 3.635472 9 H 2.153401 2.745687 4.194071 4.849588 4.382739 10 H 1.015838 2.038664 2.689807 3.234099 2.734902 11 H 2.730046 2.159878 1.100689 2.077929 2.439465 12 H 3.387431 2.159178 1.091752 2.032083 2.795745 13 H 2.076365 1.093953 2.143767 2.680650 2.696433 14 H 2.152196 1.102627 2.164021 3.376139 3.465009 6 7 8 9 10 6 C 0.000000 7 H 1.091185 0.000000 8 H 1.092239 1.764053 0.000000 9 H 1.100958 1.777726 1.772672 0.000000 10 H 2.038221 2.348998 2.933709 2.490622 0.000000 11 H 4.136004 4.755970 4.657326 4.487779 2.554508 12 H 4.585806 5.452292 4.750590 4.880762 3.687997 13 H 2.616895 3.632861 2.450211 2.946839 2.921883 14 H 2.824290 3.786760 3.255920 2.673950 2.417497 11 12 13 14 11 H 0.000000 12 H 1.768906 0.000000 13 H 3.057486 2.472720 0.000000 14 H 2.496179 2.491330 1.770722 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.863823 -0.244054 -0.370640 2 6 0 0.011732 0.763259 0.230046 3 6 0 1.452689 0.489233 -0.178205 4 8 0 1.857890 -0.816992 0.202102 5 1 0 1.095690 -1.389125 0.028681 6 6 0 -2.231687 -0.224052 0.139637 7 1 0 -2.829757 -0.968368 -0.388559 8 1 0 -2.226895 -0.490408 1.198890 9 1 0 -2.727340 0.753939 0.039787 10 1 0 -0.875996 -0.119792 -1.378776 11 1 0 1.564746 0.625372 -1.264679 12 1 0 2.125807 1.194271 0.313482 13 1 0 -0.072879 0.671415 1.316849 14 1 0 -0.266147 1.796371 -0.036878 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0631055 2.6454731 2.3910108 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.0025103794 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 on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.70D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387980/Gau-1300158.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001584 -0.000067 0.000204 Ang= -0.18 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) = -249.783592985 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000108889 0.000040755 0.000122409 2 6 0.000132252 0.000209982 -0.000118732 3 6 -0.000080507 -0.000417053 -0.000100495 4 8 -0.000030333 0.000160760 0.000116891 5 1 0.000062892 -0.000020233 0.000048211 6 6 -0.000028645 -0.000029689 -0.000040557 7 1 0.000005150 -0.000009397 0.000000774 8 1 0.000003626 0.000009745 -0.000008163 9 1 0.000014309 0.000003491 -0.000002657 10 1 -0.000045848 -0.000058588 0.000003755 11 1 -0.000000190 0.000051558 0.000011500 12 1 0.000104538 0.000051225 -0.000022513 13 1 -0.000059264 0.000008888 0.000009420 14 1 0.000030909 -0.000001445 -0.000019844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417053 RMS 0.000094252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358173 RMS 0.000078301 Search for a local minimum. Step number 15 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -6.02D-06 DEPred=-5.30D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 4.3342D+00 8.4135D-02 Trust test= 1.14D+00 RLast= 2.80D-02 DXMaxT set to 2.58D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00277 0.00393 0.00939 0.01184 0.02745 Eigenvalues --- 0.04608 0.05358 0.05936 0.06234 0.07080 Eigenvalues --- 0.07621 0.09744 0.11294 0.12360 0.12737 Eigenvalues --- 0.13983 0.15984 0.16033 0.16089 0.18133 Eigenvalues --- 0.22653 0.23136 0.24747 0.32580 0.33377 Eigenvalues --- 0.33731 0.34218 0.34304 0.34425 0.34556 Eigenvalues --- 0.34686 0.37493 0.38253 0.42680 0.45269 Eigenvalues --- 0.54308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-2.52019165D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58778 -0.54175 -0.09248 0.04645 Iteration 1 RMS(Cart)= 0.00269190 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76579 -0.00007 0.00024 -0.00045 -0.00021 2.76558 R2 2.75915 0.00004 0.00009 0.00002 0.00012 2.75927 R3 1.91966 -0.00006 -0.00013 -0.00004 -0.00017 1.91948 R4 2.87718 0.00002 -0.00022 -0.00017 -0.00038 2.87679 R5 2.06727 -0.00000 0.00011 -0.00009 0.00003 2.06730 R6 2.08366 -0.00003 -0.00022 0.00011 -0.00011 2.08355 R7 2.68251 -0.00012 -0.00002 -0.00026 -0.00029 2.68222 R8 2.08000 0.00005 0.00004 0.00014 0.00018 2.08018 R9 2.06311 -0.00002 -0.00004 -0.00003 -0.00007 2.06304 R10 1.83056 -0.00007 0.00007 -0.00023 -0.00016 1.83040 R11 2.06204 -0.00000 0.00000 -0.00002 -0.00002 2.06203 R12 2.06403 -0.00001 -0.00005 0.00002 -0.00003 2.06400 R13 2.08051 -0.00001 -0.00006 0.00003 -0.00003 2.08048 A1 1.99059 0.00007 0.00002 0.00017 0.00019 1.99079 A2 1.90740 -0.00001 0.00014 -0.00001 0.00013 1.90754 A3 1.91127 -0.00003 -0.00004 0.00004 0.00000 1.91127 A4 1.90948 0.00026 0.00158 -0.00018 0.00140 1.91089 A5 1.87935 -0.00007 0.00008 -0.00023 -0.00015 1.87920 A6 1.97658 -0.00009 -0.00071 0.00038 -0.00033 1.97625 A7 1.90125 -0.00004 -0.00038 0.00052 0.00013 1.90139 A8 1.92009 -0.00008 -0.00070 -0.00003 -0.00073 1.91936 A9 1.87514 0.00002 0.00011 -0.00044 -0.00033 1.87481 A10 1.94328 0.00036 0.00127 0.00037 0.00164 1.94492 A11 1.91640 -0.00012 -0.00019 -0.00030 -0.00049 1.91592 A12 1.92466 0.00004 0.00017 0.00035 0.00053 1.92519 A13 1.92752 -0.00010 -0.00054 0.00010 -0.00043 1.92709 A14 1.87297 -0.00019 -0.00050 -0.00022 -0.00073 1.87224 A15 1.87749 -0.00001 -0.00028 -0.00032 -0.00060 1.87689 A16 1.84515 0.00009 -0.00022 0.00078 0.00056 1.84570 A17 1.91236 0.00000 0.00005 -0.00015 -0.00010 1.91226 A18 1.90867 0.00000 -0.00017 0.00021 0.00004 1.90871 A19 1.98476 -0.00001 -0.00001 0.00003 0.00002 1.98477 A20 1.88126 -0.00001 0.00002 -0.00010 -0.00008 1.88118 A21 1.89155 0.00001 0.00002 -0.00000 0.00002 1.89157 A22 1.88237 0.00001 0.00010 -0.00000 0.00010 1.88246 D1 2.96175 -0.00002 -0.00444 -0.00044 -0.00489 2.95686 D2 0.89786 -0.00007 -0.00490 -0.00083 -0.00573 0.89213 D3 -1.17275 0.00001 -0.00467 -0.00035 -0.00502 -1.17777 D4 -1.17591 -0.00002 -0.00437 -0.00028 -0.00465 -1.18056 D5 3.04339 -0.00007 -0.00483 -0.00067 -0.00549 3.03790 D6 0.97278 0.00001 -0.00459 -0.00019 -0.00478 0.96800 D7 3.09515 0.00001 -0.00043 0.00042 -0.00001 3.09514 D8 -1.12958 0.00000 -0.00047 0.00034 -0.00014 -1.12971 D9 0.97555 0.00001 -0.00048 0.00050 0.00002 0.97557 D10 0.95173 -0.00000 -0.00060 0.00028 -0.00032 0.95141 D11 3.01019 -0.00001 -0.00065 0.00020 -0.00045 3.00974 D12 -1.16787 -0.00000 -0.00065 0.00037 -0.00029 -1.16816 D13 -1.00155 -0.00001 0.00016 -0.00044 -0.00028 -1.00183 D14 1.13868 0.00001 0.00021 -0.00027 -0.00005 1.13863 D15 -3.07865 -0.00004 -0.00013 -0.00063 -0.00077 -3.07941 D16 1.04862 0.00002 0.00094 -0.00053 0.00041 1.04904 D17 -3.09433 0.00005 0.00099 -0.00035 0.00064 -3.09369 D18 -1.02847 -0.00000 0.00064 -0.00072 -0.00007 -1.02854 D19 3.09980 -0.00002 0.00044 -0.00077 -0.00033 3.09947 D20 -1.04315 0.00001 0.00050 -0.00060 -0.00010 -1.04325 D21 1.02270 -0.00005 0.00015 -0.00096 -0.00081 1.02189 D22 0.69441 -0.00004 0.00328 -0.00107 0.00220 0.69662 D23 -1.43942 -0.00006 0.00301 -0.00101 0.00200 -1.43742 D24 2.80212 0.00011 0.00392 -0.00056 0.00336 2.80549 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.008282 0.001800 NO RMS Displacement 0.002691 0.001200 NO Predicted change in Energy=-1.259002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.075813 0.040046 0.012487 2 6 0 0.039198 -0.253658 1.441573 3 6 0 1.412172 0.175995 1.939409 4 8 0 2.450695 -0.464456 1.214216 5 1 0 2.157836 -0.476714 0.291026 6 6 0 -1.251307 -0.547992 -0.623468 7 1 0 -1.289768 -0.245383 -1.671140 8 1 0 -1.172565 -1.636959 -0.593447 9 1 0 -2.201715 -0.264923 -0.145277 10 1 0 -0.084351 1.046592 -0.123656 11 1 0 1.509856 1.269890 1.864716 12 1 0 1.535954 -0.094377 2.989845 13 1 0 -0.061537 -1.335690 1.567355 14 1 0 -0.747816 0.223853 2.048406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463481 0.000000 3 C 2.438362 1.522334 0.000000 4 O 2.842871 2.431347 1.419370 0.000000 5 H 2.309505 2.421186 1.923333 0.968605 0.000000 6 C 1.460141 2.452841 3.766512 4.133869 3.530387 7 H 2.095175 3.384553 4.529250 4.729094 3.973611 8 H 2.093411 2.742845 4.047595 4.215498 3.635936 9 H 2.153452 2.745890 4.195296 4.851077 4.386445 10 H 1.015747 2.038592 2.693280 3.240313 2.742230 11 H 2.730863 2.159417 1.100785 2.077567 2.438648 12 H 3.388292 2.159351 1.091714 2.031396 2.795808 13 H 2.076167 1.093966 2.143696 2.682362 2.700458 14 H 2.151822 1.102566 2.163266 3.376405 3.467274 6 7 8 9 10 6 C 0.000000 7 H 1.091177 0.000000 8 H 1.092223 1.763984 0.000000 9 H 1.100941 1.777719 1.772706 0.000000 10 H 2.038209 2.348816 2.933660 2.490737 0.000000 11 H 4.137605 4.757754 4.657007 4.491267 2.558316 12 H 4.585916 5.452732 4.749276 4.881419 3.690676 13 H 2.614523 3.631139 2.448309 2.942790 2.921525 14 H 2.826333 3.787996 3.259205 2.676746 2.415562 11 12 13 14 11 H 0.000000 12 H 1.768564 0.000000 13 H 3.057245 2.473118 0.000000 14 H 2.494998 2.490619 1.770470 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.865084 -0.242102 -0.372949 2 6 0 0.011454 0.762949 0.229819 3 6 0 1.452747 0.489150 -0.176641 4 8 0 1.859109 -0.817182 0.201483 5 1 0 1.098780 -1.390592 0.024572 6 6 0 -2.231723 -0.225321 0.140890 7 1 0 -2.830539 -0.967691 -0.389178 8 1 0 -2.224127 -0.496537 1.198876 9 1 0 -2.728301 0.752738 0.046658 10 1 0 -0.879908 -0.113648 -1.380432 11 1 0 1.565984 0.627144 -1.262855 12 1 0 2.125703 1.193365 0.316362 13 1 0 -0.074832 0.670052 1.316414 14 1 0 -0.264905 1.796677 -0.036048 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0589584 2.6435479 2.3896758 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9742235140 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 on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.70D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387980/Gau-1300158.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000941 -0.000085 -0.000084 Ang= -0.11 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) = -249.783594366 A.U. after 7 cycles NFock= 7 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000016437 0.000001917 0.000072136 2 6 0.000009501 -0.000010929 -0.000067534 3 6 0.000069110 -0.000057334 -0.000055957 4 8 -0.000074184 0.000045112 0.000014710 5 1 0.000026178 -0.000018607 0.000014495 6 6 0.000001723 0.000008667 -0.000005107 7 1 0.000002213 -0.000000229 -0.000001448 8 1 0.000003800 0.000004685 0.000002552 9 1 -0.000001752 0.000000753 -0.000002072 10 1 -0.000016918 -0.000006885 -0.000020898 11 1 -0.000008967 0.000024495 0.000011216 12 1 0.000008967 0.000011175 0.000008052 13 1 -0.000033031 0.000005098 0.000004379 14 1 -0.000003078 -0.000007918 0.000025476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074184 RMS 0.000028579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062761 RMS 0.000016690 Search for a local minimum. Step number 16 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -1.38D-06 DEPred=-1.26D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 4.3342D+00 4.1022D-02 Trust test= 1.10D+00 RLast= 1.37D-02 DXMaxT set to 2.58D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00278 0.00378 0.00934 0.01186 0.02735 Eigenvalues --- 0.04580 0.05241 0.05934 0.06160 0.07083 Eigenvalues --- 0.07618 0.09793 0.11305 0.12217 0.12472 Eigenvalues --- 0.14041 0.15983 0.16039 0.16104 0.17649 Eigenvalues --- 0.22033 0.23418 0.26130 0.32853 0.33373 Eigenvalues --- 0.33651 0.34230 0.34283 0.34436 0.34569 Eigenvalues --- 0.34682 0.37517 0.38666 0.42461 0.45274 Eigenvalues --- 0.54222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-1.03138709D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31866 -0.41887 0.08747 0.01930 -0.00656 Iteration 1 RMS(Cart)= 0.00035297 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76558 -0.00004 -0.00013 0.00001 -0.00011 2.76546 R2 2.75927 -0.00001 0.00002 -0.00003 -0.00001 2.75926 R3 1.91948 -0.00000 -0.00003 0.00001 -0.00002 1.91947 R4 2.87679 0.00002 -0.00009 0.00013 0.00004 2.87684 R5 2.06730 -0.00000 -0.00001 0.00001 0.00000 2.06730 R6 2.08355 0.00001 0.00001 0.00003 0.00004 2.08358 R7 2.68222 -0.00006 -0.00009 -0.00013 -0.00022 2.68200 R8 2.08018 0.00002 0.00005 0.00002 0.00008 2.08026 R9 2.06304 0.00001 -0.00002 0.00004 0.00002 2.06306 R10 1.83040 -0.00002 -0.00007 0.00003 -0.00005 1.83035 R11 2.06203 0.00000 -0.00001 0.00001 0.00001 2.06203 R12 2.06400 -0.00000 -0.00000 -0.00001 -0.00001 2.06399 R13 2.08048 0.00000 0.00000 -0.00000 -0.00000 2.08047 A1 1.99079 0.00002 0.00006 0.00010 0.00016 1.99095 A2 1.90754 0.00001 0.00002 0.00024 0.00025 1.90779 A3 1.91127 -0.00002 0.00001 -0.00015 -0.00014 1.91113 A4 1.91089 -0.00003 0.00020 -0.00023 -0.00003 1.91085 A5 1.87920 0.00000 -0.00005 0.00009 0.00004 1.87924 A6 1.97625 0.00002 0.00001 0.00012 0.00013 1.97638 A7 1.90139 0.00003 0.00011 0.00014 0.00025 1.90163 A8 1.91936 -0.00000 -0.00013 -0.00002 -0.00015 1.91921 A9 1.87481 -0.00002 -0.00014 -0.00009 -0.00023 1.87458 A10 1.94492 0.00002 0.00033 -0.00013 0.00020 1.94512 A11 1.91592 -0.00002 -0.00014 -0.00002 -0.00016 1.91576 A12 1.92519 0.00001 0.00015 -0.00005 0.00010 1.92529 A13 1.92709 0.00001 -0.00005 0.00014 0.00008 1.92717 A14 1.87224 -0.00001 -0.00015 0.00010 -0.00005 1.87219 A15 1.87689 -0.00001 -0.00015 -0.00003 -0.00018 1.87671 A16 1.84570 0.00005 0.00025 0.00000 0.00026 1.84596 A17 1.91226 -0.00000 -0.00003 0.00002 -0.00002 1.91225 A18 1.90871 -0.00001 0.00004 -0.00011 -0.00007 1.90864 A19 1.98477 0.00001 0.00000 0.00005 0.00005 1.98483 A20 1.88118 0.00000 -0.00003 0.00003 -0.00000 1.88118 A21 1.89157 0.00000 0.00001 0.00000 0.00001 1.89158 A22 1.88246 0.00000 0.00001 0.00001 0.00002 1.88249 D1 2.95686 0.00001 -0.00065 0.00002 -0.00062 2.95624 D2 0.89213 -0.00001 -0.00086 -0.00007 -0.00093 0.89120 D3 -1.17777 -0.00000 -0.00066 -0.00009 -0.00075 -1.17852 D4 -1.18056 0.00000 -0.00058 0.00008 -0.00050 -1.18106 D5 3.03790 -0.00002 -0.00079 -0.00001 -0.00080 3.03709 D6 0.96800 -0.00001 -0.00059 -0.00003 -0.00063 0.96737 D7 3.09514 0.00001 0.00011 0.00024 0.00035 3.09549 D8 -1.12971 0.00001 0.00007 0.00023 0.00030 -1.12941 D9 0.97557 0.00001 0.00012 0.00019 0.00031 0.97589 D10 0.95141 -0.00000 0.00003 -0.00002 0.00001 0.95142 D11 3.00974 -0.00001 0.00000 -0.00004 -0.00004 3.00970 D12 -1.16816 -0.00001 0.00005 -0.00007 -0.00002 -1.16818 D13 -1.00183 -0.00000 -0.00008 -0.00005 -0.00013 -1.00196 D14 1.13863 0.00001 -0.00002 0.00002 0.00000 1.13863 D15 -3.07941 -0.00001 -0.00020 -0.00006 -0.00026 -3.07967 D16 1.04904 -0.00000 0.00003 0.00001 0.00005 1.04908 D17 -3.09369 0.00001 0.00009 0.00008 0.00018 -3.09351 D18 -1.02854 -0.00000 -0.00008 0.00000 -0.00008 -1.02862 D19 3.09947 -0.00001 -0.00015 -0.00003 -0.00017 3.09930 D20 -1.04325 0.00000 -0.00009 0.00004 -0.00004 -1.04329 D21 1.02189 -0.00001 -0.00026 -0.00004 -0.00030 1.02159 D22 0.69662 -0.00001 -0.00006 0.00001 -0.00004 0.69657 D23 -1.43742 -0.00001 -0.00007 0.00004 -0.00003 -1.43745 D24 2.80549 0.00001 0.00023 -0.00006 0.00017 2.80565 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001153 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-5.063841D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4635 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4601 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0157 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5223 -DE/DX = 0.0 ! ! R5 R(2,13) 1.094 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1026 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4194 -DE/DX = -0.0001 ! ! R8 R(3,11) 1.1008 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0917 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9686 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0922 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1009 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.0637 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.2939 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.5077 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.4857 -DE/DX = 0.0 ! ! A5 A(1,2,13) 107.6703 -DE/DX = 0.0 ! ! A6 A(1,2,14) 113.2308 -DE/DX = 0.0 ! ! A7 A(3,2,13) 108.9414 -DE/DX = 0.0 ! ! A8 A(3,2,14) 109.9713 -DE/DX = 0.0 ! ! A9 A(13,2,14) 107.4189 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.4358 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.7739 -DE/DX = 0.0 ! ! A12 A(2,3,12) 110.3051 -DE/DX = 0.0 ! ! A13 A(4,3,11) 110.414 -DE/DX = 0.0 ! ! A14 A(4,3,12) 107.2715 -DE/DX = 0.0 ! ! A15 A(11,3,12) 107.5378 -DE/DX = 0.0 ! ! A16 A(3,4,5) 105.7509 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5646 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.3608 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.7192 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.7839 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3788 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.8572 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 169.4157 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 51.1153 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -67.4813 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -67.6409 -DE/DX = 0.0 ! ! D5 D(10,1,2,13) 174.0587 -DE/DX = 0.0 ! ! D6 D(10,1,2,14) 55.4621 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 177.3384 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -64.7278 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 55.8963 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 54.5115 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 172.4453 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -66.9306 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -57.4008 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) 65.2386 -DE/DX = 0.0 ! ! D15 D(1,2,3,12) -176.4375 -DE/DX = 0.0 ! ! D16 D(13,2,3,4) 60.1054 -DE/DX = 0.0 ! ! D17 D(13,2,3,11) -177.2552 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) -58.9312 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) 177.5867 -DE/DX = 0.0 ! ! D20 D(14,2,3,11) -59.7739 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) 58.55 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 39.9131 -DE/DX = 0.0 ! ! D23 D(11,3,4,5) -82.3581 -DE/DX = 0.0 ! ! D24 D(12,3,4,5) 160.7425 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.075813 0.040046 0.012487 2 6 0 0.039198 -0.253658 1.441573 3 6 0 1.412172 0.175995 1.939409 4 8 0 2.450695 -0.464456 1.214216 5 1 0 2.157836 -0.476714 0.291026 6 6 0 -1.251307 -0.547992 -0.623468 7 1 0 -1.289768 -0.245383 -1.671140 8 1 0 -1.172565 -1.636959 -0.593447 9 1 0 -2.201715 -0.264923 -0.145277 10 1 0 -0.084351 1.046592 -0.123656 11 1 0 1.509856 1.269890 1.864716 12 1 0 1.535954 -0.094377 2.989845 13 1 0 -0.061537 -1.335690 1.567355 14 1 0 -0.747816 0.223853 2.048406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463481 0.000000 3 C 2.438362 1.522334 0.000000 4 O 2.842871 2.431347 1.419370 0.000000 5 H 2.309505 2.421186 1.923333 0.968605 0.000000 6 C 1.460141 2.452841 3.766512 4.133869 3.530387 7 H 2.095175 3.384553 4.529250 4.729094 3.973611 8 H 2.093411 2.742845 4.047595 4.215498 3.635936 9 H 2.153452 2.745890 4.195296 4.851077 4.386445 10 H 1.015747 2.038592 2.693280 3.240313 2.742230 11 H 2.730863 2.159417 1.100785 2.077567 2.438648 12 H 3.388292 2.159351 1.091714 2.031396 2.795808 13 H 2.076167 1.093966 2.143696 2.682362 2.700458 14 H 2.151822 1.102566 2.163266 3.376405 3.467274 6 7 8 9 10 6 C 0.000000 7 H 1.091177 0.000000 8 H 1.092223 1.763984 0.000000 9 H 1.100941 1.777719 1.772706 0.000000 10 H 2.038209 2.348816 2.933660 2.490737 0.000000 11 H 4.137605 4.757754 4.657007 4.491267 2.558316 12 H 4.585916 5.452732 4.749276 4.881419 3.690676 13 H 2.614523 3.631139 2.448309 2.942790 2.921525 14 H 2.826333 3.787996 3.259205 2.676746 2.415562 11 12 13 14 11 H 0.000000 12 H 1.768564 0.000000 13 H 3.057245 2.473118 0.000000 14 H 2.494998 2.490619 1.770470 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.865084 -0.242102 -0.372949 2 6 0 0.011454 0.762949 0.229819 3 6 0 1.452747 0.489150 -0.176641 4 8 0 1.859109 -0.817182 0.201483 5 1 0 1.098780 -1.390592 0.024572 6 6 0 -2.231723 -0.225321 0.140890 7 1 0 -2.830539 -0.967691 -0.389178 8 1 0 -2.224127 -0.496537 1.198876 9 1 0 -2.728301 0.752738 0.046658 10 1 0 -0.879908 -0.113648 -1.380432 11 1 0 1.565984 0.627144 -1.262855 12 1 0 2.125703 1.193365 0.316362 13 1 0 -0.074832 0.670052 1.316414 14 1 0 -0.264905 1.796677 -0.036048 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0589584 2.6435479 2.3896758 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11239 -14.31395 -10.21439 -10.19931 -10.19594 Alpha occ. eigenvalues -- -1.01722 -0.91497 -0.74540 -0.66917 -0.61672 Alpha occ. eigenvalues -- -0.51445 -0.48705 -0.46706 -0.45985 -0.41721 Alpha occ. eigenvalues -- -0.40809 -0.38006 -0.37530 -0.33021 -0.27401 Alpha occ. eigenvalues -- -0.24597 Alpha virt. eigenvalues -- -0.00255 0.01643 0.01916 0.02755 0.04456 Alpha virt. eigenvalues -- 0.05654 0.06062 0.07130 0.07968 0.08566 Alpha virt. eigenvalues -- 0.10714 0.12015 0.12985 0.14566 0.16440 Alpha virt. eigenvalues -- 0.17097 0.17757 0.18734 0.19267 0.19855 Alpha virt. eigenvalues -- 0.21063 0.22352 0.22426 0.23630 0.24516 Alpha virt. eigenvalues -- 0.25022 0.25278 0.25829 0.26896 0.28021 Alpha virt. eigenvalues -- 0.29520 0.32288 0.33663 0.41402 0.42155 Alpha virt. eigenvalues -- 0.43770 0.47494 0.48685 0.50818 0.50996 Alpha virt. eigenvalues -- 0.53122 0.55731 0.56455 0.58649 0.60149 Alpha virt. eigenvalues -- 0.62100 0.64410 0.65351 0.66194 0.66595 Alpha virt. eigenvalues -- 0.69839 0.71254 0.73528 0.75453 0.76228 Alpha virt. eigenvalues -- 0.76850 0.82594 0.86500 0.90298 0.91569 Alpha virt. eigenvalues -- 0.97465 1.00248 1.00870 1.03061 1.04188 Alpha virt. eigenvalues -- 1.06953 1.08791 1.12099 1.14473 1.17135 Alpha virt. eigenvalues -- 1.21998 1.24576 1.25979 1.28809 1.32082 Alpha virt. eigenvalues -- 1.34732 1.38071 1.42438 1.44096 1.45661 Alpha virt. eigenvalues -- 1.49971 1.52611 1.59785 1.64976 1.67767 Alpha virt. eigenvalues -- 1.72883 1.76291 1.77520 1.80717 1.82363 Alpha virt. eigenvalues -- 1.86084 1.88021 1.90710 1.94328 1.98225 Alpha virt. eigenvalues -- 2.02132 2.09104 2.15961 2.16531 2.19193 Alpha virt. eigenvalues -- 2.22368 2.23259 2.26054 2.28912 2.29846 Alpha virt. eigenvalues -- 2.32979 2.35861 2.37598 2.44652 2.45391 Alpha virt. eigenvalues -- 2.52728 2.53097 2.63499 2.67003 2.68734 Alpha virt. eigenvalues -- 2.69002 2.69883 2.74110 2.78911 2.81265 Alpha virt. eigenvalues -- 2.85941 2.92712 2.99749 3.10966 3.18530 Alpha virt. eigenvalues -- 3.25772 3.30818 3.33080 3.34038 3.35533 Alpha virt. eigenvalues -- 3.37245 3.39590 3.46439 3.48675 3.52134 Alpha virt. eigenvalues -- 3.54937 3.57494 3.59206 3.63528 3.67899 Alpha virt. eigenvalues -- 3.79773 3.92747 4.15852 4.18336 4.21793 Alpha virt. eigenvalues -- 4.23143 4.24686 4.47359 4.89754 4.97976 Alpha virt. eigenvalues -- 5.05407 5.10958 5.16744 5.20254 5.32129 Alpha virt. eigenvalues -- 5.40760 5.46340 5.76358 6.89624 7.02058 Alpha virt. eigenvalues -- 7.06008 7.17241 7.33797 23.89959 23.94216 Alpha virt. eigenvalues -- 24.06710 35.58061 49.96417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.791765 0.228652 -0.052000 -0.001365 0.018962 0.295028 2 C 0.228652 5.089726 0.254492 -0.012011 -0.034855 -0.149041 3 C -0.052000 0.254492 4.900403 0.202105 0.003903 0.009735 4 O -0.001365 -0.012011 0.202105 8.086094 0.286745 -0.002812 5 H 0.018962 -0.034855 0.003903 0.286745 0.432686 0.001106 6 C 0.295028 -0.149041 0.009735 -0.002812 0.001106 4.837030 7 H -0.035428 0.012069 0.000054 0.000082 0.000104 0.405277 8 H -0.045866 -0.018504 0.001124 -0.000435 0.000246 0.432689 9 H -0.068463 -0.000710 -0.000786 -0.000059 -0.000161 0.421230 10 H 0.346909 -0.026218 -0.009753 -0.003556 -0.000235 -0.024834 11 H -0.023284 -0.001403 0.385442 -0.055386 -0.003032 -0.001430 12 H 0.015190 -0.069705 0.454595 -0.055478 0.008089 0.000673 13 H -0.062751 0.437990 -0.043065 -0.007359 0.000217 0.003368 14 H -0.057143 0.418973 -0.052856 0.007484 -0.000238 0.000982 7 8 9 10 11 12 1 N -0.035428 -0.045866 -0.068463 0.346909 -0.023284 0.015190 2 C 0.012069 -0.018504 -0.000710 -0.026218 -0.001403 -0.069705 3 C 0.000054 0.001124 -0.000786 -0.009753 0.385442 0.454595 4 O 0.000082 -0.000435 -0.000059 -0.003556 -0.055386 -0.055478 5 H 0.000104 0.000246 -0.000161 -0.000235 -0.003032 0.008089 6 C 0.405277 0.432689 0.421230 -0.024834 -0.001430 0.000673 7 H 0.568897 -0.022706 -0.036557 -0.005803 0.000062 0.000013 8 H -0.022706 0.568624 -0.045488 0.008065 -0.000040 0.000018 9 H -0.036557 -0.045488 0.626729 -0.005870 0.000023 -0.000021 10 H -0.005803 0.008065 -0.005870 0.521024 0.007870 -0.000904 11 H 0.000062 -0.000040 0.000023 0.007870 0.654236 -0.052131 12 H 0.000013 0.000018 -0.000021 -0.000904 -0.052131 0.599834 13 H 0.000428 0.007565 -0.003276 0.010211 0.007575 -0.005987 14 H -0.000543 -0.002532 0.013421 -0.010324 -0.004060 -0.002022 13 14 1 N -0.062751 -0.057143 2 C 0.437990 0.418973 3 C -0.043065 -0.052856 4 O -0.007359 0.007484 5 H 0.000217 -0.000238 6 C 0.003368 0.000982 7 H 0.000428 -0.000543 8 H 0.007565 -0.002532 9 H -0.003276 0.013421 10 H 0.010211 -0.010324 11 H 0.007575 -0.004060 12 H -0.005987 -0.002022 13 H 0.592275 -0.048587 14 H -0.048587 0.647299 Mulliken charges: 1 1 N -0.350204 2 C -0.129455 3 C -0.053393 4 O -0.444049 5 H 0.286464 6 C -0.228999 7 H 0.114054 8 H 0.117241 9 H 0.099987 10 H 0.193418 11 H 0.085559 12 H 0.107836 13 H 0.111395 14 H 0.090147 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.156786 2 C 0.072087 3 C 0.140002 4 O -0.157585 6 C 0.102282 Electronic spatial extent (au): = 553.3760 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3491 Y= 1.4218 Z= -0.9015 Tot= 2.8901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7436 YY= -32.9849 ZZ= -31.4776 XY= 3.3127 XZ= -0.4819 YZ= 0.4050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0082 YY= 0.7504 ZZ= 2.2578 XY= 3.3127 XZ= -0.4819 YZ= 0.4050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.8978 YYY= -5.3040 ZZZ= -2.9624 XYY= 1.5988 XXY= 5.6096 XXZ= -2.5615 XZZ= -0.9920 YZZ= -0.8501 YYZ= -0.1893 XYZ= 1.3167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -558.5042 YYYY= -124.4147 ZZZZ= -67.8426 XXXY= 22.3119 XXXZ= 2.2802 YYYX= -5.9670 YYYZ= -0.8408 ZZZX= 2.3561 ZZZY= 0.2009 XXYY= -112.8638 XXZZ= -101.2681 YYZZ= -35.2115 XXYZ= 3.4251 YYXZ= 1.9954 ZZXY= 1.4032 N-N= 1.919742235140D+02 E-N=-9.670643812969D+02 KE= 2.487421722315D+02 B after Tr= -0.084817 0.064468 -0.041245 Rot= 0.998667 -0.013206 -0.015867 -0.047298 Ang= -5.92 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=1.46348069 B2=1.52233416 B3=1.41937018 B4=0.96860497 B5=1.4601415 B6=1.09117678 B7=1.09222263 B8=1.10094059 B9=1.01574733 B10=1.10078481 B11=1.09171388 B12=1.09396644 B13=1.10256643 A1=109.48568237 A2=111.4358138 A3=105.75094776 A4=114.06367787 A5=109.56461304 A6=109.36083351 A7=113.71918757 A8=109.29390916 A9=110.41396195 A10=107.27145398 A11=107.6702904 A12=113.23076562 D1=-57.40077268 D2=39.9131431 D3=169.41566643 D4=177.33843999 D5=-64.72780207 D6=55.89629329 D7=-67.64093281 D8=-82.35810258 D9=160.7424672 D10=51.11531732 D11=-67.4813083 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H9N1O1\ANZOVINO\19-Ju n-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H9ON 2-methylaminoethanol conformer 3\\0,1\N,-0.075813045,0.0400461743,0.0124872429\C,0.0391975 117,-0.2536579002,1.4415730408\C,1.4121722612,0.175994672,1.9394086661 \O,2.450694873,-0.4644563046,1.2142155562\H,2.1578359712,-0.4767141305 ,0.2910259828\C,-1.2513066433,-0.5479917152,-0.6234682888\H,-1.2897683 582,-0.2453831158,-1.6711397565\H,-1.1725654342,-1.6369585861,-0.59344 73822\H,-2.2017148791,-0.2649233078,-0.1452772734\H,-0.0843511145,1.04 65920994,-0.1236562153\H,1.5098557691,1.2698896343,1.8647162989\H,1.53 59543342,-0.0943769106,2.9898449589\H,-0.0615366862,-1.3356902392,1.56 73554182\H,-0.7478158678,0.2238526041,2.0484061183\\Version=ES64L-G16R evC.01\State=1-A\HF=-249.7835944\RMSD=5.746e-09\RMSF=2.858e-05\Dipole= -1.0491547,0.4102479,-0.1543301\Quadrupole=-3.5443236,1.5909345,1.9533 891,0.7461921,-0.5783277,0.0696097\PG=C01 [X(C3H9N1O1)]\\@ The archive entry for this job was punched. SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 19 minutes 58.2 seconds. Elapsed time: 0 days 0 hours 20 minutes 2.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 19 17:25:36 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/387980/Gau-1300158.chk" --------------------------------------- C3H9ON 2-methylaminoethanol conformer 3 --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,-0.075813045,0.0400461743,0.0124872429 C,0,0.0391975117,-0.2536579002,1.4415730408 C,0,1.4121722612,0.175994672,1.9394086661 O,0,2.450694873,-0.4644563046,1.2142155562 H,0,2.1578359712,-0.4767141305,0.2910259828 C,0,-1.2513066433,-0.5479917152,-0.6234682888 H,0,-1.2897683582,-0.2453831158,-1.6711397565 H,0,-1.1725654342,-1.6369585861,-0.5934473822 H,0,-2.2017148791,-0.2649233078,-0.1452772734 H,0,-0.0843511145,1.0465920994,-0.1236562153 H,0,1.5098557691,1.2698896343,1.8647162989 H,0,1.5359543342,-0.0943769106,2.9898449589 H,0,-0.0615366862,-1.3356902392,1.5673554182 H,0,-0.7478158678,0.2238526041,2.0484061183 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4635 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4601 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0157 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5223 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.094 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1026 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4194 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.0917 calculate D2E/DX2 analytically ! ! R10 R(4,5) 0.9686 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0922 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.1009 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.0637 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.2939 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 109.5077 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.4857 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 107.6703 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 113.2308 calculate D2E/DX2 analytically ! ! A7 A(3,2,13) 108.9414 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 109.9713 calculate D2E/DX2 analytically ! ! A9 A(13,2,14) 107.4189 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.4358 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 109.7739 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 110.3051 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 110.414 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 107.2715 calculate D2E/DX2 analytically ! ! A15 A(11,3,12) 107.5378 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 105.7509 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 109.5646 calculate D2E/DX2 analytically ! ! A18 A(1,6,8) 109.3608 calculate D2E/DX2 analytically ! ! A19 A(1,6,9) 113.7192 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 107.7839 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 108.3788 calculate D2E/DX2 analytically ! ! A22 A(8,6,9) 107.8572 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 169.4157 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 51.1153 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -67.4813 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -67.6409 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,13) 174.0587 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,14) 55.4621 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 177.3384 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -64.7278 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,9) 55.8963 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,7) 54.5115 calculate D2E/DX2 analytically ! ! D11 D(10,1,6,8) 172.4453 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,9) -66.9306 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -57.4008 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,11) 65.2386 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,12) -176.4375 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,4) 60.1054 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,11) -177.2552 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,12) -58.9312 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,4) 177.5867 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,11) -59.7739 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,12) 58.55 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 39.9131 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,5) -82.3581 calculate D2E/DX2 analytically ! ! D24 D(12,3,4,5) 160.7425 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.075813 0.040046 0.012487 2 6 0 0.039198 -0.253658 1.441573 3 6 0 1.412172 0.175995 1.939409 4 8 0 2.450695 -0.464456 1.214216 5 1 0 2.157836 -0.476714 0.291026 6 6 0 -1.251307 -0.547992 -0.623468 7 1 0 -1.289768 -0.245383 -1.671140 8 1 0 -1.172565 -1.636959 -0.593447 9 1 0 -2.201715 -0.264923 -0.145277 10 1 0 -0.084351 1.046592 -0.123656 11 1 0 1.509856 1.269890 1.864716 12 1 0 1.535954 -0.094377 2.989845 13 1 0 -0.061537 -1.335690 1.567355 14 1 0 -0.747816 0.223853 2.048406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463481 0.000000 3 C 2.438362 1.522334 0.000000 4 O 2.842871 2.431347 1.419370 0.000000 5 H 2.309505 2.421186 1.923333 0.968605 0.000000 6 C 1.460141 2.452841 3.766512 4.133869 3.530387 7 H 2.095175 3.384553 4.529250 4.729094 3.973611 8 H 2.093411 2.742845 4.047595 4.215498 3.635936 9 H 2.153452 2.745890 4.195296 4.851077 4.386445 10 H 1.015747 2.038592 2.693280 3.240313 2.742230 11 H 2.730863 2.159417 1.100785 2.077567 2.438648 12 H 3.388292 2.159351 1.091714 2.031396 2.795808 13 H 2.076167 1.093966 2.143696 2.682362 2.700458 14 H 2.151822 1.102566 2.163266 3.376405 3.467274 6 7 8 9 10 6 C 0.000000 7 H 1.091177 0.000000 8 H 1.092223 1.763984 0.000000 9 H 1.100941 1.777719 1.772706 0.000000 10 H 2.038209 2.348816 2.933660 2.490737 0.000000 11 H 4.137605 4.757754 4.657007 4.491267 2.558316 12 H 4.585916 5.452732 4.749276 4.881419 3.690676 13 H 2.614523 3.631139 2.448309 2.942790 2.921525 14 H 2.826333 3.787996 3.259205 2.676746 2.415562 11 12 13 14 11 H 0.000000 12 H 1.768564 0.000000 13 H 3.057245 2.473118 0.000000 14 H 2.494998 2.490619 1.770470 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.865084 -0.242102 -0.372949 2 6 0 0.011454 0.762949 0.229819 3 6 0 1.452747 0.489150 -0.176641 4 8 0 1.859109 -0.817182 0.201483 5 1 0 1.098780 -1.390592 0.024572 6 6 0 -2.231723 -0.225321 0.140890 7 1 0 -2.830539 -0.967691 -0.389178 8 1 0 -2.224127 -0.496537 1.198876 9 1 0 -2.728301 0.752738 0.046658 10 1 0 -0.879908 -0.113648 -1.380432 11 1 0 1.565984 0.627144 -1.262855 12 1 0 2.125703 1.193365 0.316362 13 1 0 -0.074832 0.670052 1.316414 14 1 0 -0.264905 1.796677 -0.036048 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0589584 2.6435479 2.3896758 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9742235140 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 on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.70D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387980/Gau-1300158.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 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) = -249.783594366 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.24672063D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 7.84D-15 2.22D-09 XBig12= 3.36D+01 1.74D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.84D-15 2.22D-09 XBig12= 2.40D+00 3.71D-01. 42 vectors produced by pass 2 Test12= 7.84D-15 2.22D-09 XBig12= 3.66D-02 3.88D-02. 42 vectors produced by pass 3 Test12= 7.84D-15 2.22D-09 XBig12= 1.10D-04 2.24D-03. 42 vectors produced by pass 4 Test12= 7.84D-15 2.22D-09 XBig12= 1.53D-07 6.26D-05. 21 vectors produced by pass 5 Test12= 7.84D-15 2.22D-09 XBig12= 1.86D-10 1.86D-06. 3 vectors produced by pass 6 Test12= 7.84D-15 2.22D-09 XBig12= 1.99D-13 5.67D-08. 2 vectors produced by pass 7 Test12= 7.84D-15 2.22D-09 XBig12= 2.08D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 236 with 45 vectors. Isotropic polarizability for W= 0.000000 53.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11239 -14.31395 -10.21439 -10.19931 -10.19594 Alpha occ. eigenvalues -- -1.01722 -0.91497 -0.74540 -0.66917 -0.61672 Alpha occ. eigenvalues -- -0.51445 -0.48705 -0.46706 -0.45985 -0.41721 Alpha occ. eigenvalues -- -0.40809 -0.38006 -0.37530 -0.33021 -0.27401 Alpha occ. eigenvalues -- -0.24597 Alpha virt. eigenvalues -- -0.00255 0.01643 0.01916 0.02755 0.04456 Alpha virt. eigenvalues -- 0.05654 0.06062 0.07130 0.07968 0.08566 Alpha virt. eigenvalues -- 0.10714 0.12015 0.12985 0.14566 0.16440 Alpha virt. eigenvalues -- 0.17097 0.17757 0.18734 0.19267 0.19855 Alpha virt. eigenvalues -- 0.21063 0.22352 0.22426 0.23630 0.24516 Alpha virt. eigenvalues -- 0.25022 0.25278 0.25829 0.26896 0.28021 Alpha virt. eigenvalues -- 0.29520 0.32288 0.33663 0.41402 0.42155 Alpha virt. eigenvalues -- 0.43770 0.47494 0.48685 0.50818 0.50996 Alpha virt. eigenvalues -- 0.53122 0.55731 0.56455 0.58649 0.60149 Alpha virt. eigenvalues -- 0.62100 0.64410 0.65351 0.66194 0.66595 Alpha virt. eigenvalues -- 0.69839 0.71254 0.73528 0.75453 0.76228 Alpha virt. eigenvalues -- 0.76849 0.82594 0.86500 0.90298 0.91569 Alpha virt. eigenvalues -- 0.97465 1.00248 1.00870 1.03061 1.04188 Alpha virt. eigenvalues -- 1.06953 1.08791 1.12099 1.14473 1.17135 Alpha virt. eigenvalues -- 1.21998 1.24576 1.25979 1.28809 1.32082 Alpha virt. eigenvalues -- 1.34732 1.38071 1.42438 1.44096 1.45661 Alpha virt. eigenvalues -- 1.49971 1.52611 1.59785 1.64976 1.67767 Alpha virt. eigenvalues -- 1.72883 1.76291 1.77520 1.80717 1.82363 Alpha virt. eigenvalues -- 1.86084 1.88021 1.90710 1.94328 1.98225 Alpha virt. eigenvalues -- 2.02132 2.09104 2.15961 2.16531 2.19193 Alpha virt. eigenvalues -- 2.22368 2.23259 2.26054 2.28912 2.29846 Alpha virt. eigenvalues -- 2.32979 2.35861 2.37598 2.44652 2.45391 Alpha virt. eigenvalues -- 2.52728 2.53097 2.63499 2.67003 2.68734 Alpha virt. eigenvalues -- 2.69002 2.69883 2.74110 2.78911 2.81265 Alpha virt. eigenvalues -- 2.85941 2.92712 2.99749 3.10966 3.18530 Alpha virt. eigenvalues -- 3.25772 3.30818 3.33080 3.34038 3.35533 Alpha virt. eigenvalues -- 3.37245 3.39590 3.46439 3.48675 3.52134 Alpha virt. eigenvalues -- 3.54937 3.57494 3.59206 3.63528 3.67899 Alpha virt. eigenvalues -- 3.79773 3.92747 4.15852 4.18336 4.21793 Alpha virt. eigenvalues -- 4.23143 4.24686 4.47359 4.89754 4.97976 Alpha virt. eigenvalues -- 5.05407 5.10958 5.16743 5.20254 5.32129 Alpha virt. eigenvalues -- 5.40760 5.46340 5.76358 6.89624 7.02058 Alpha virt. eigenvalues -- 7.06008 7.17241 7.33797 23.89959 23.94216 Alpha virt. eigenvalues -- 24.06710 35.58061 49.96417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.791766 0.228652 -0.052000 -0.001365 0.018962 0.295028 2 C 0.228652 5.089726 0.254492 -0.012011 -0.034855 -0.149041 3 C -0.052000 0.254492 4.900403 0.202105 0.003903 0.009735 4 O -0.001365 -0.012011 0.202105 8.086094 0.286745 -0.002812 5 H 0.018962 -0.034855 0.003903 0.286745 0.432686 0.001106 6 C 0.295028 -0.149041 0.009735 -0.002812 0.001106 4.837030 7 H -0.035428 0.012069 0.000054 0.000082 0.000104 0.405277 8 H -0.045866 -0.018504 0.001124 -0.000435 0.000246 0.432689 9 H -0.068463 -0.000710 -0.000786 -0.000059 -0.000161 0.421230 10 H 0.346909 -0.026218 -0.009753 -0.003556 -0.000235 -0.024834 11 H -0.023284 -0.001403 0.385442 -0.055386 -0.003032 -0.001430 12 H 0.015190 -0.069705 0.454596 -0.055478 0.008089 0.000673 13 H -0.062751 0.437990 -0.043065 -0.007359 0.000217 0.003368 14 H -0.057143 0.418973 -0.052856 0.007484 -0.000238 0.000982 7 8 9 10 11 12 1 N -0.035428 -0.045866 -0.068463 0.346909 -0.023284 0.015190 2 C 0.012069 -0.018504 -0.000710 -0.026218 -0.001403 -0.069705 3 C 0.000054 0.001124 -0.000786 -0.009753 0.385442 0.454596 4 O 0.000082 -0.000435 -0.000059 -0.003556 -0.055386 -0.055478 5 H 0.000104 0.000246 -0.000161 -0.000235 -0.003032 0.008089 6 C 0.405277 0.432689 0.421230 -0.024834 -0.001430 0.000673 7 H 0.568897 -0.022706 -0.036557 -0.005803 0.000062 0.000013 8 H -0.022706 0.568623 -0.045488 0.008065 -0.000040 0.000018 9 H -0.036557 -0.045488 0.626729 -0.005870 0.000023 -0.000021 10 H -0.005803 0.008065 -0.005870 0.521024 0.007870 -0.000904 11 H 0.000062 -0.000040 0.000023 0.007870 0.654236 -0.052131 12 H 0.000013 0.000018 -0.000021 -0.000904 -0.052131 0.599834 13 H 0.000428 0.007565 -0.003276 0.010211 0.007575 -0.005987 14 H -0.000543 -0.002532 0.013421 -0.010324 -0.004060 -0.002022 13 14 1 N -0.062751 -0.057143 2 C 0.437990 0.418973 3 C -0.043065 -0.052856 4 O -0.007359 0.007484 5 H 0.000217 -0.000238 6 C 0.003368 0.000982 7 H 0.000428 -0.000543 8 H 0.007565 -0.002532 9 H -0.003276 0.013421 10 H 0.010211 -0.010324 11 H 0.007575 -0.004060 12 H -0.005987 -0.002022 13 H 0.592275 -0.048587 14 H -0.048587 0.647299 Mulliken charges: 1 1 N -0.350204 2 C -0.129454 3 C -0.053393 4 O -0.444048 5 H 0.286464 6 C -0.228999 7 H 0.114054 8 H 0.117241 9 H 0.099987 10 H 0.193418 11 H 0.085559 12 H 0.107836 13 H 0.111395 14 H 0.090147 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.156786 2 C 0.072087 3 C 0.140002 4 O -0.157585 6 C 0.102282 APT charges: 1 1 N -0.547039 2 C 0.312789 3 C 0.473219 4 O -0.636555 5 H 0.295948 6 C 0.352146 7 H -0.022477 8 H -0.016870 9 H -0.086677 10 H 0.111937 11 H -0.083423 12 H -0.032212 13 H -0.025532 14 H -0.095254 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.435102 2 C 0.192003 3 C 0.357584 4 O -0.340607 6 C 0.226122 Electronic spatial extent (au): = 553.3760 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3491 Y= 1.4218 Z= -0.9015 Tot= 2.8901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7436 YY= -32.9849 ZZ= -31.4776 XY= 3.3127 XZ= -0.4819 YZ= 0.4050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0082 YY= 0.7504 ZZ= 2.2578 XY= 3.3127 XZ= -0.4819 YZ= 0.4050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.8978 YYY= -5.3040 ZZZ= -2.9624 XYY= 1.5988 XXY= 5.6096 XXZ= -2.5615 XZZ= -0.9921 YZZ= -0.8501 YYZ= -0.1893 XYZ= 1.3167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -558.5041 YYYY= -124.4147 ZZZZ= -67.8426 XXXY= 22.3119 XXXZ= 2.2802 YYYX= -5.9670 YYYZ= -0.8408 ZZZX= 2.3561 ZZZY= 0.2009 XXYY= -112.8637 XXZZ= -101.2680 YYZZ= -35.2115 XXYZ= 3.4251 YYXZ= 1.9954 ZZXY= 1.4032 N-N= 1.919742235140D+02 E-N=-9.670643876002D+02 KE= 2.487421744252D+02 Exact polarizability: 60.777 0.680 52.019 -0.771 0.140 47.114 Approx polarizability: 71.336 0.079 71.642 0.092 -0.073 67.604 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.7860 -0.0010 0.0006 0.0007 2.0437 7.2429 Low frequencies --- 101.3642 152.6556 243.9159 Diagonal vibrational polarizability: 9.9687142 12.0475042 9.2795056 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 101.3635 152.6553 243.9155 Red. masses -- 2.9129 1.9718 1.2788 Frc consts -- 0.0176 0.0271 0.0448 IR Inten -- 0.8947 3.9053 1.9934 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.13 0.13 -0.09 0.06 -0.11 -0.05 0.09 -0.06 2 6 -0.02 -0.12 0.11 -0.01 -0.08 -0.01 0.01 -0.02 0.03 3 6 -0.04 0.00 -0.04 -0.02 -0.05 -0.06 -0.00 -0.03 -0.01 4 8 0.17 0.06 -0.06 0.13 0.04 0.12 0.05 -0.01 0.02 5 1 0.23 -0.05 0.07 0.28 -0.12 -0.01 0.12 -0.07 -0.07 6 6 -0.11 0.17 -0.12 -0.03 0.02 0.04 -0.02 -0.02 0.00 7 1 -0.13 0.16 -0.09 -0.17 0.29 -0.18 0.14 -0.42 0.38 8 1 -0.35 0.37 -0.06 0.04 -0.39 -0.06 0.13 0.45 0.12 9 1 0.06 0.23 -0.40 0.07 0.11 0.47 -0.29 -0.20 -0.38 10 1 0.16 -0.26 0.11 -0.19 0.26 -0.08 -0.08 0.19 -0.05 11 1 -0.18 0.00 -0.05 -0.10 -0.21 -0.09 -0.04 -0.06 -0.01 12 1 -0.06 0.09 -0.13 -0.04 0.06 -0.21 0.00 -0.01 -0.05 13 1 0.07 -0.16 0.11 0.04 -0.21 -0.01 0.02 -0.14 0.02 14 1 -0.09 -0.12 0.17 0.03 -0.03 0.15 0.07 0.03 0.16 4 5 6 A A A Frequencies -- 262.3148 363.0292 499.2569 Red. masses -- 2.0627 2.6328 1.1083 Frc consts -- 0.0836 0.2044 0.1628 IR Inten -- 0.4875 2.4706 90.7736 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 -0.09 -0.09 -0.10 0.11 0.11 -0.03 0.02 -0.04 2 6 -0.06 -0.07 -0.13 0.01 0.12 -0.06 0.01 -0.04 -0.01 3 6 0.04 0.04 0.14 0.07 -0.05 0.06 0.03 0.02 0.01 4 8 0.07 -0.00 -0.03 0.15 -0.06 -0.05 0.03 -0.00 -0.04 5 1 0.13 -0.02 -0.20 0.16 -0.10 0.02 -0.34 0.19 0.89 6 6 -0.00 0.09 0.10 -0.17 -0.09 -0.03 -0.02 -0.00 0.01 7 1 -0.17 0.09 0.28 0.03 -0.09 -0.24 -0.02 -0.01 0.03 8 1 0.15 0.21 0.13 -0.31 -0.27 -0.07 0.03 -0.01 0.00 9 1 0.09 0.13 0.07 -0.30 -0.15 0.04 -0.04 -0.01 0.04 10 1 -0.18 -0.08 -0.09 -0.04 -0.11 0.09 -0.02 -0.01 -0.04 11 1 0.32 0.28 0.20 0.16 0.03 0.08 0.06 0.05 0.02 12 1 -0.14 -0.00 0.47 0.03 -0.07 0.14 -0.02 0.04 0.05 13 1 -0.21 0.02 -0.13 -0.09 0.44 -0.05 0.02 -0.11 -0.01 14 1 -0.04 -0.09 -0.23 0.22 0.10 -0.36 0.02 -0.01 0.09 7 8 9 A A A Frequencies -- 545.7716 774.9418 879.3789 Red. masses -- 2.4960 1.4576 1.7594 Frc consts -- 0.4380 0.5157 0.8016 IR Inten -- 7.7168 91.3020 5.0469 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 -0.03 0.03 0.02 -0.12 -0.05 0.02 0.03 0.06 2 6 0.14 -0.08 -0.04 0.03 0.05 0.07 0.09 -0.14 -0.04 3 6 0.20 0.09 -0.08 0.07 0.02 0.02 -0.12 -0.07 0.00 4 8 -0.10 0.06 0.06 0.00 -0.00 -0.01 -0.04 0.09 -0.02 5 1 -0.10 0.17 -0.30 -0.09 0.11 0.02 0.05 -0.06 0.10 6 6 -0.14 -0.03 0.01 -0.07 -0.02 0.01 0.04 0.01 0.00 7 1 -0.07 -0.05 -0.06 -0.15 0.02 0.04 0.22 -0.02 -0.15 8 1 -0.24 -0.05 0.00 -0.10 0.07 0.02 -0.16 -0.02 -0.01 9 1 -0.17 -0.05 -0.04 0.07 0.04 -0.08 -0.01 -0.03 -0.12 10 1 -0.14 -0.02 0.04 -0.30 0.71 0.04 -0.19 0.51 0.12 11 1 0.46 0.14 -0.05 -0.17 -0.09 -0.02 0.07 0.14 0.04 12 1 0.09 0.04 0.14 0.24 0.01 -0.20 -0.38 0.02 0.25 13 1 0.43 -0.33 -0.04 -0.13 0.28 0.07 0.12 0.18 -0.02 14 1 0.00 -0.05 0.25 -0.02 -0.05 -0.23 0.32 -0.14 -0.32 10 11 12 A A A Frequencies -- 898.9275 1006.4048 1054.6167 Red. masses -- 1.5852 2.1989 1.4804 Frc consts -- 0.7547 1.3122 0.9701 IR Inten -- 25.8345 6.8161 21.0711 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.02 0.05 0.09 -0.08 -0.07 -0.05 0.01 0.02 2 6 -0.11 0.08 -0.04 0.13 0.16 0.01 -0.05 -0.03 0.11 3 6 -0.03 0.03 -0.09 -0.14 -0.07 -0.00 0.05 -0.03 -0.11 4 8 0.05 -0.09 0.03 -0.00 0.03 -0.01 -0.01 0.02 0.02 5 1 0.05 -0.13 0.12 0.18 -0.24 0.13 0.04 -0.04 0.04 6 6 0.04 -0.01 0.00 -0.14 -0.04 0.00 0.01 0.00 -0.09 7 1 0.09 0.03 -0.11 -0.42 0.03 0.23 -0.19 -0.06 0.23 8 1 -0.16 0.04 0.01 0.12 0.05 0.02 0.48 0.00 -0.09 9 1 0.13 0.02 -0.14 0.03 0.05 0.13 -0.05 0.01 0.24 10 1 -0.23 0.44 0.10 0.18 -0.07 -0.08 0.33 0.13 0.04 11 1 0.38 0.09 -0.02 0.10 0.15 0.05 0.30 0.17 -0.05 12 1 -0.17 -0.07 0.24 -0.21 -0.17 0.26 -0.06 -0.12 0.18 13 1 0.24 -0.15 -0.03 0.35 -0.06 0.01 0.04 0.36 0.15 14 1 -0.42 0.08 0.26 0.26 0.24 0.23 -0.13 -0.14 -0.25 13 14 15 A A A Frequencies -- 1076.6377 1128.7347 1159.9891 Red. masses -- 3.1445 2.5214 1.6701 Frc consts -- 2.1475 1.8927 1.3241 IR Inten -- 89.3152 20.9406 26.7915 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 0.01 -0.01 0.23 0.02 -0.01 0.09 0.12 0.01 2 6 0.09 -0.08 -0.01 -0.10 -0.06 -0.06 -0.07 -0.07 -0.01 3 6 -0.13 0.27 -0.03 0.04 -0.07 0.01 0.03 -0.02 -0.02 4 8 0.05 -0.22 0.06 -0.01 0.05 -0.02 0.01 -0.00 0.00 5 1 -0.17 0.12 -0.14 0.04 -0.03 0.03 -0.15 0.22 -0.12 6 6 -0.08 0.04 -0.00 -0.17 0.10 0.07 -0.07 -0.12 0.03 7 1 0.01 -0.09 0.08 0.24 -0.16 -0.01 -0.48 0.17 0.09 8 1 0.18 -0.08 -0.04 0.03 -0.19 -0.01 -0.18 0.26 0.13 9 1 -0.27 -0.05 0.18 -0.58 -0.11 0.22 0.51 0.15 -0.15 10 1 0.23 0.08 -0.01 0.32 0.18 0.00 0.21 0.03 0.00 11 1 -0.22 0.12 -0.04 0.07 -0.11 -0.00 0.08 -0.10 -0.03 12 1 -0.32 0.47 -0.08 0.09 -0.10 -0.01 -0.21 0.20 -0.01 13 1 0.20 0.19 0.01 -0.21 -0.15 -0.07 -0.12 0.02 -0.01 14 1 0.07 -0.14 -0.23 -0.33 -0.11 -0.02 0.12 -0.01 -0.04 16 17 18 A A A Frequencies -- 1183.4888 1249.6643 1286.1018 Red. masses -- 1.4428 1.3300 1.3391 Frc consts -- 1.1907 1.2238 1.3050 IR Inten -- 4.3080 30.8522 4.7839 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.02 -0.07 -0.00 0.06 0.03 0.02 -0.01 0.11 2 6 0.01 -0.02 0.08 0.04 -0.05 -0.08 -0.03 -0.01 -0.08 3 6 -0.00 0.05 -0.12 -0.02 0.06 0.07 0.02 0.02 -0.03 4 8 -0.01 -0.02 0.04 -0.02 0.01 -0.01 -0.00 -0.01 0.02 5 1 0.14 -0.23 0.12 0.23 -0.35 0.17 0.01 -0.02 0.02 6 6 -0.01 -0.01 0.08 -0.01 -0.05 -0.02 -0.01 -0.00 -0.08 7 1 0.09 0.06 -0.13 -0.20 0.04 0.07 -0.11 -0.08 0.13 8 1 -0.35 0.00 0.08 0.05 0.12 0.02 0.31 0.02 -0.07 9 1 0.02 -0.02 -0.17 0.15 0.05 0.02 0.05 0.05 0.18 10 1 -0.04 -0.20 -0.09 0.07 0.08 0.04 -0.18 0.19 0.13 11 1 -0.07 0.53 -0.07 -0.24 0.08 0.04 -0.24 0.31 -0.03 12 1 0.18 -0.32 0.15 0.45 -0.30 -0.07 0.12 -0.09 -0.01 13 1 -0.39 0.08 0.05 0.30 0.02 -0.05 -0.40 -0.30 -0.13 14 1 0.12 -0.04 -0.12 -0.41 -0.18 -0.10 0.44 0.19 0.18 19 20 21 A A A Frequencies -- 1364.3127 1382.7834 1435.0491 Red. masses -- 1.2031 1.3269 1.2985 Frc consts -- 1.3194 1.4949 1.5755 IR Inten -- 5.6178 8.2245 64.7259 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.01 -0.00 -0.02 -0.03 -0.00 -0.01 -0.01 2 6 -0.02 -0.03 0.02 -0.15 -0.03 -0.01 -0.05 0.01 -0.00 3 6 -0.02 0.11 0.01 0.01 0.02 0.01 0.13 -0.02 0.02 4 8 -0.04 -0.00 -0.03 0.01 0.00 0.01 -0.06 -0.01 -0.01 5 1 0.25 -0.41 0.16 -0.07 0.12 -0.03 0.29 -0.49 0.17 6 6 0.00 -0.00 0.00 -0.01 0.02 0.04 0.01 0.00 0.01 7 1 -0.01 0.00 0.01 0.15 -0.01 -0.10 -0.02 0.04 -0.00 8 1 -0.01 -0.00 0.00 0.03 -0.06 0.01 -0.06 -0.01 0.01 9 1 0.01 0.00 -0.01 0.05 0.01 -0.11 -0.06 -0.03 -0.02 10 1 0.03 0.04 0.01 0.18 0.05 -0.02 0.06 0.02 -0.01 11 1 0.52 -0.50 0.00 -0.09 0.08 0.00 -0.32 0.23 -0.01 12 1 0.14 0.06 -0.13 0.26 -0.20 -0.02 -0.35 0.53 -0.09 13 1 -0.20 0.04 0.01 0.64 0.10 0.06 0.16 0.06 0.02 14 1 0.34 0.09 0.06 0.54 0.15 -0.05 0.04 0.06 0.04 22 23 24 A A A Frequencies -- 1458.1733 1481.8992 1492.0119 Red. masses -- 1.1656 1.1975 1.0518 Frc consts -- 1.4603 1.5493 1.3796 IR Inten -- 0.3426 6.3876 11.8114 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.00 -0.00 -0.07 -0.03 0.01 0.01 -0.01 0.01 2 6 0.03 -0.00 -0.00 0.04 -0.00 -0.06 -0.01 0.02 0.02 3 6 0.00 -0.00 -0.00 -0.02 -0.02 0.01 -0.00 0.01 -0.00 4 8 -0.01 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 5 1 0.03 -0.05 0.02 -0.03 0.06 -0.03 -0.00 0.00 0.00 6 6 -0.10 -0.02 0.04 0.04 -0.01 0.05 0.02 -0.04 0.00 7 1 0.41 -0.05 -0.45 -0.14 0.25 -0.12 -0.13 0.39 -0.43 8 1 0.58 0.12 0.06 0.01 -0.06 0.03 0.19 0.50 0.13 9 1 0.36 0.18 -0.17 -0.18 -0.14 -0.28 -0.39 -0.20 0.14 10 1 -0.01 -0.04 -0.01 0.64 0.31 0.04 -0.10 -0.03 0.00 11 1 -0.01 0.00 -0.00 0.09 0.19 0.03 0.01 -0.03 -0.00 12 1 -0.05 0.05 0.00 0.07 0.02 -0.18 -0.00 -0.01 0.02 13 1 -0.09 0.14 0.01 -0.22 0.09 -0.07 0.06 -0.23 0.00 14 1 -0.10 0.01 0.13 -0.03 0.08 0.28 0.06 -0.04 -0.23 25 26 27 A A A Frequencies -- 1502.1914 1511.6980 1519.6092 Red. masses -- 1.0864 1.0759 1.0813 Frc consts -- 1.4444 1.4487 1.4712 IR Inten -- 11.0674 1.5806 10.6852 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.00 -0.00 0.01 -0.00 -0.01 -0.05 -0.03 -0.01 2 6 -0.00 -0.06 -0.03 -0.00 -0.03 -0.01 0.01 0.02 -0.02 3 6 0.02 0.02 -0.02 -0.04 -0.04 0.02 0.03 0.03 -0.02 4 8 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 -0.02 0.03 -0.01 -0.03 0.04 -0.02 0.01 -0.01 -0.00 6 6 0.02 -0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.01 7 1 -0.15 0.14 -0.03 0.16 -0.12 -0.04 0.26 -0.17 -0.05 8 1 0.03 0.06 0.00 -0.21 0.33 0.07 -0.30 0.31 0.10 9 1 -0.21 -0.10 0.00 0.02 0.05 0.45 0.13 0.09 0.42 10 1 -0.23 -0.09 -0.01 -0.08 -0.04 -0.02 0.41 0.17 0.00 11 1 -0.22 -0.21 -0.06 0.29 0.36 0.09 -0.25 -0.26 -0.07 12 1 -0.04 -0.14 0.28 0.12 0.14 -0.42 -0.10 -0.12 0.34 13 1 -0.01 0.59 0.04 0.03 0.29 0.02 -0.08 -0.07 -0.03 14 1 -0.02 0.10 0.51 -0.02 0.04 0.23 0.03 0.03 0.02 28 29 30 A A A Frequencies -- 2935.3699 2950.5510 2956.4634 Red. masses -- 1.0721 1.0593 1.0729 Frc consts -- 5.4425 5.4334 5.5254 IR Inten -- 59.9426 98.1907 92.2001 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.02 -0.07 0.01 -0.00 -0.00 0.00 -0.01 0.02 0.00 3 6 0.01 0.00 -0.02 0.00 0.00 -0.01 0.01 0.01 -0.07 4 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 6 6 -0.00 0.00 0.00 0.04 -0.06 0.00 -0.01 0.01 -0.00 7 1 0.01 0.02 0.01 -0.09 -0.13 -0.08 0.01 0.02 0.01 8 1 -0.00 0.01 -0.03 0.01 -0.06 0.16 -0.00 0.01 -0.02 9 1 0.03 -0.07 0.01 -0.41 0.85 -0.09 0.06 -0.12 0.01 10 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 1 -0.03 -0.03 0.26 -0.02 -0.01 0.14 -0.10 -0.09 0.92 12 1 -0.04 -0.05 -0.04 -0.01 -0.02 -0.01 -0.06 -0.07 -0.07 13 1 -0.00 -0.03 0.13 0.00 0.00 -0.03 0.01 0.02 -0.14 14 1 -0.25 0.88 -0.25 -0.00 0.05 -0.01 0.07 -0.24 0.07 31 32 33 A A A Frequencies -- 3047.9729 3055.4016 3074.0901 Red. masses -- 1.0882 1.0741 1.0902 Frc consts -- 5.9561 5.9080 6.0703 IR Inten -- 28.1345 29.8420 35.9435 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.02 3 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.05 4 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 6 6 0.00 -0.00 0.00 0.02 0.06 -0.04 0.00 0.00 -0.00 7 1 -0.01 -0.01 -0.01 -0.30 -0.36 -0.28 -0.01 -0.01 -0.01 8 1 -0.00 -0.00 -0.00 0.02 -0.19 0.78 -0.00 -0.00 0.01 9 1 -0.01 0.02 -0.00 0.09 -0.19 0.01 -0.00 0.00 -0.00 10 1 0.00 0.01 -0.02 -0.00 0.00 -0.01 0.00 0.00 -0.00 11 1 -0.01 -0.00 0.08 0.00 0.00 -0.01 -0.03 -0.02 0.12 12 1 -0.12 -0.13 -0.09 -0.01 -0.01 -0.01 0.60 0.62 0.45 13 1 -0.08 -0.09 0.96 0.00 0.00 -0.00 -0.02 -0.02 0.18 14 1 0.04 -0.13 0.02 -0.01 0.01 -0.00 -0.00 0.01 -0.00 34 35 36 A A A Frequencies -- 3096.2807 3497.7307 3740.8451 Red. masses -- 1.1026 1.0737 1.0653 Frc consts -- 6.2279 7.7397 8.7832 IR Inten -- 25.9712 0.4533 64.4885 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 0.00 0.01 -0.07 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.04 -0.01 5 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.76 0.62 0.17 6 6 -0.04 -0.04 -0.08 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 0.44 0.57 0.40 0.01 0.00 0.00 -0.00 -0.00 -0.00 8 1 0.01 -0.15 0.54 0.00 -0.00 0.02 0.00 0.00 -0.00 9 1 -0.03 0.03 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 -0.01 0.00 -0.02 0.01 -0.11 0.99 0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 12 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 13 1 0.00 -0.00 0.02 -0.00 -0.00 0.02 0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 75.06841 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 149.659792 682.696615 755.224292 X 0.999711 0.021661 -0.010459 Y -0.021506 0.999660 0.014733 Z 0.010775 -0.014504 0.999837 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.57874 0.12687 0.11469 Rotational constants (GHZ): 12.05896 2.64355 2.38968 Zero-point vibrational energy 331183.9 (Joules/Mol) 79.15486 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.84 219.64 350.94 377.41 522.32 (Kelvin) 718.32 785.24 1114.97 1265.23 1293.36 1447.99 1517.36 1549.04 1624.00 1668.97 1702.78 1797.99 1850.41 1962.94 1989.52 2064.72 2097.99 2132.12 2146.67 2161.32 2175.00 2186.38 4223.34 4245.18 4253.69 4385.35 4396.04 4422.93 4454.86 5032.45 5382.24 Zero-point correction= 0.126141 (Hartree/Particle) Thermal correction to Energy= 0.132504 Thermal correction to Enthalpy= 0.133448 Thermal correction to Gibbs Free Energy= 0.096570 Sum of electronic and zero-point Energies= -249.657453 Sum of electronic and thermal Energies= -249.651091 Sum of electronic and thermal Enthalpies= -249.650147 Sum of electronic and thermal Free Energies= -249.687024 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 83.147 21.809 77.615 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.863 Rotational 0.889 2.981 25.848 Vibrational 81.370 15.847 12.904 Vibration 1 0.604 1.948 3.428 Vibration 2 0.619 1.900 2.639 Vibration 3 0.659 1.773 1.774 Vibration 4 0.670 1.742 1.646 Vibration 5 0.737 1.548 1.109 Vibration 6 0.855 1.252 0.660 Vibration 7 0.901 1.149 0.553 Q Log10(Q) Ln(Q) Total Bot 0.380907D-44 -44.419181 -102.278944 Total V=0 0.399699D+14 13.601734 31.319149 Vib (Bot) 0.149840D-56 -56.824371 -130.842949 Vib (Bot) 1 0.202413D+01 0.306239 0.705141 Vib (Bot) 2 0.132725D+01 0.122953 0.283110 Vib (Bot) 3 0.802443D+00 -0.095586 -0.220094 Vib (Bot) 4 0.739606D+00 -0.131000 -0.301638 Vib (Bot) 5 0.503870D+00 -0.297681 -0.685436 Vib (Bot) 6 0.329412D+00 -0.482261 -1.110446 Vib (Bot) 7 0.288708D+00 -0.539541 -1.242340 Vib (V=0) 0.157233D+02 1.196544 2.755144 Vib (V=0) 1 0.258497D+01 0.412456 0.949715 Vib (V=0) 2 0.191831D+01 0.282918 0.651443 Vib (V=0) 3 0.144547D+01 0.160009 0.368435 Vib (V=0) 4 0.139276D+01 0.143876 0.331286 Vib (V=0) 5 0.120985D+01 0.082731 0.190495 Vib (V=0) 6 0.109876D+01 0.040902 0.094181 Vib (V=0) 7 0.107737D+01 0.032364 0.074520 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.255646D+08 7.407640 17.056721 Rotational 0.994375D+05 4.997550 11.507284 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000016471 0.000001849 0.000072165 2 6 0.000009520 -0.000010974 -0.000067463 3 6 0.000069110 -0.000057360 -0.000055963 4 8 -0.000074184 0.000045113 0.000014723 5 1 0.000026177 -0.000018602 0.000014485 6 6 0.000001670 0.000008645 -0.000005123 7 1 0.000002217 -0.000000218 -0.000001476 8 1 0.000003809 0.000004674 0.000002554 9 1 -0.000001759 0.000000762 -0.000002059 10 1 -0.000016911 -0.000006790 -0.000020923 11 1 -0.000008963 0.000024512 0.000011216 12 1 0.000008959 0.000011183 0.000008035 13 1 -0.000033029 0.000005117 0.000004369 14 1 -0.000003086 -0.000007910 0.000025461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074184 RMS 0.000028579 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062767 RMS 0.000016689 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00300 0.00337 0.00374 0.01203 0.02105 Eigenvalues --- 0.04385 0.04660 0.04966 0.05993 0.06188 Eigenvalues --- 0.06238 0.07952 0.09925 0.10450 0.11949 Eigenvalues --- 0.12791 0.13502 0.15797 0.16533 0.17485 Eigenvalues --- 0.20826 0.22897 0.24918 0.29530 0.30387 Eigenvalues --- 0.30670 0.30919 0.32671 0.33095 0.33311 Eigenvalues --- 0.33423 0.35162 0.36798 0.38119 0.43756 Eigenvalues --- 0.50778 Angle between quadratic step and forces= 63.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045760 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76558 -0.00004 0.00000 -0.00021 -0.00021 2.76536 R2 2.75927 -0.00001 0.00000 -0.00002 -0.00002 2.75925 R3 1.91948 -0.00000 0.00000 -0.00002 -0.00002 1.91946 R4 2.87679 0.00002 0.00000 0.00009 0.00009 2.87688 R5 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 R6 2.08355 0.00001 0.00000 0.00007 0.00007 2.08362 R7 2.68222 -0.00006 0.00000 -0.00031 -0.00031 2.68191 R8 2.08018 0.00002 0.00000 0.00010 0.00010 2.08029 R9 2.06304 0.00001 0.00000 0.00003 0.00003 2.06307 R10 1.83040 -0.00002 0.00000 -0.00006 -0.00006 1.83034 R11 2.06203 0.00000 0.00000 0.00001 0.00001 2.06203 R12 2.06400 -0.00000 0.00000 -0.00001 -0.00001 2.06399 R13 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A1 1.99079 0.00002 0.00000 0.00023 0.00023 1.99101 A2 1.90754 0.00001 0.00000 0.00028 0.00028 1.90782 A3 1.91127 -0.00002 0.00000 -0.00011 -0.00011 1.91116 A4 1.91089 -0.00003 0.00000 -0.00009 -0.00009 1.91080 A5 1.87920 0.00000 0.00000 0.00004 0.00004 1.87924 A6 1.97625 0.00002 0.00000 0.00023 0.00023 1.97648 A7 1.90139 0.00003 0.00000 0.00030 0.00030 1.90169 A8 1.91936 -0.00000 0.00000 -0.00019 -0.00019 1.91918 A9 1.87481 -0.00002 0.00000 -0.00029 -0.00029 1.87453 A10 1.94492 0.00002 0.00000 0.00020 0.00020 1.94512 A11 1.91592 -0.00002 0.00000 -0.00024 -0.00024 1.91568 A12 1.92519 0.00001 0.00000 0.00007 0.00007 1.92526 A13 1.92709 0.00001 0.00000 0.00016 0.00016 1.92725 A14 1.87224 -0.00001 0.00000 0.00001 0.00001 1.87225 A15 1.87689 -0.00001 0.00000 -0.00021 -0.00021 1.87668 A16 1.84570 0.00005 0.00000 0.00032 0.00032 1.84602 A17 1.91226 -0.00000 0.00000 -0.00003 -0.00003 1.91223 A18 1.90871 -0.00001 0.00000 -0.00004 -0.00004 1.90867 A19 1.98477 0.00001 0.00000 0.00007 0.00007 1.98484 A20 1.88118 0.00000 0.00000 -0.00001 -0.00001 1.88118 A21 1.89157 0.00000 0.00000 0.00000 0.00000 1.89157 A22 1.88246 0.00000 0.00000 0.00001 0.00001 1.88247 D1 2.95686 0.00001 0.00000 -0.00081 -0.00081 2.95605 D2 0.89213 -0.00001 0.00000 -0.00115 -0.00115 0.89098 D3 -1.17777 -0.00000 0.00000 -0.00096 -0.00096 -1.17873 D4 -1.18056 0.00000 0.00000 -0.00058 -0.00058 -1.18114 D5 3.03790 -0.00002 0.00000 -0.00092 -0.00092 3.03698 D6 0.96800 -0.00001 0.00000 -0.00073 -0.00073 0.96727 D7 3.09514 0.00001 0.00000 0.00062 0.00062 3.09576 D8 -1.12971 0.00001 0.00000 0.00057 0.00057 -1.12915 D9 0.97557 0.00001 0.00000 0.00060 0.00060 0.97617 D10 0.95141 -0.00000 0.00000 0.00018 0.00018 0.95158 D11 3.00974 -0.00001 0.00000 0.00013 0.00013 3.00986 D12 -1.16816 -0.00001 0.00000 0.00016 0.00016 -1.16800 D13 -1.00183 -0.00000 0.00000 -0.00017 -0.00017 -1.00200 D14 1.13863 0.00001 0.00000 0.00001 0.00001 1.13864 D15 -3.07941 -0.00001 0.00000 -0.00035 -0.00035 -3.07977 D16 1.04904 -0.00000 0.00000 0.00001 0.00001 1.04904 D17 -3.09369 0.00001 0.00000 0.00018 0.00018 -3.09351 D18 -1.02854 -0.00000 0.00000 -0.00018 -0.00018 -1.02872 D19 3.09947 -0.00001 0.00000 -0.00027 -0.00027 3.09920 D20 -1.04325 0.00000 0.00000 -0.00010 -0.00010 -1.04335 D21 1.02189 -0.00001 0.00000 -0.00046 -0.00046 1.02143 D22 0.69662 -0.00001 0.00000 -0.00009 -0.00009 0.69653 D23 -1.43742 -0.00001 0.00000 -0.00003 -0.00003 -1.43745 D24 2.80549 0.00001 0.00000 0.00013 0.00013 2.80561 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001378 0.001800 YES RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-7.539045D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4635 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4601 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0157 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5223 -DE/DX = 0.0 ! ! R5 R(2,13) 1.094 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1026 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4194 -DE/DX = -0.0001 ! ! R8 R(3,11) 1.1008 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0917 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9686 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0922 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1009 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.0637 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.2939 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.5077 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.4857 -DE/DX = 0.0 ! ! A5 A(1,2,13) 107.6703 -DE/DX = 0.0 ! ! A6 A(1,2,14) 113.2308 -DE/DX = 0.0 ! ! A7 A(3,2,13) 108.9414 -DE/DX = 0.0 ! ! A8 A(3,2,14) 109.9713 -DE/DX = 0.0 ! ! A9 A(13,2,14) 107.4189 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.4358 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.7739 -DE/DX = 0.0 ! ! A12 A(2,3,12) 110.3051 -DE/DX = 0.0 ! ! A13 A(4,3,11) 110.414 -DE/DX = 0.0 ! ! A14 A(4,3,12) 107.2715 -DE/DX = 0.0 ! ! A15 A(11,3,12) 107.5378 -DE/DX = 0.0 ! ! A16 A(3,4,5) 105.7509 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5646 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.3608 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.7192 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.7839 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3788 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.8572 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 169.4157 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 51.1153 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -67.4813 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -67.6409 -DE/DX = 0.0 ! ! D5 D(10,1,2,13) 174.0587 -DE/DX = 0.0 ! ! D6 D(10,1,2,14) 55.4621 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 177.3384 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -64.7278 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 55.8963 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 54.5115 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 172.4453 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -66.9306 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -57.4008 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) 65.2386 -DE/DX = 0.0 ! ! D15 D(1,2,3,12) -176.4375 -DE/DX = 0.0 ! ! D16 D(13,2,3,4) 60.1054 -DE/DX = 0.0 ! ! D17 D(13,2,3,11) -177.2552 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) -58.9312 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) 177.5867 -DE/DX = 0.0 ! ! D20 D(14,2,3,11) -59.7739 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) 58.55 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 39.9131 -DE/DX = 0.0 ! ! D23 D(11,3,4,5) -82.3581 -DE/DX = 0.0 ! ! D24 D(12,3,4,5) 160.7425 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.113703D+01 0.289005D+01 0.964017D+01 x -0.104915D+01 -0.266669D+01 -0.889510D+01 y 0.410247D+00 0.104274D+01 0.347822D+01 z -0.154329D+00 -0.392266D+00 -0.130846D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.533030D+02 0.789869D+01 0.878847D+01 aniso 0.121220D+02 0.179630D+01 0.199866D+01 xx 0.574311D+02 0.851042D+01 0.946912D+01 yx 0.933385D+00 0.138313D+00 0.153894D+00 yy 0.474986D+02 0.703856D+01 0.783146D+01 zx 0.423106D+01 0.626978D+00 0.697607D+00 zy 0.185390D+01 0.274719D+00 0.305666D+00 zz 0.549792D+02 0.814708D+01 0.906485D+01 ---------------------------------------------------------------------- Dipole orientation: 7 -0.03545744 -0.03352036 0.15629464 6 -2.63559876 -0.58020882 -0.61104935 6 -2.61610963 -2.39904960 -2.83981264 8 -1.21505905 -1.40832327 -4.90132365 1 0.24934088 -0.59613743 -4.16224028 6 0.19158126 2.03509889 1.96815146 1 2.16780832 2.26442891 2.51026083 1 -0.42673466 3.79298579 1.08067085 1 -0.93506004 1.76191840 3.69570262 1 0.75545820 -1.62003861 0.89238713 1 -1.83370542 -4.23245239 -2.24514107 1 -4.53893549 -2.73146348 -3.50942206 1 -3.50195934 1.20020196 -1.20541751 1 -3.80153902 -1.35693635 0.93117383 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.113703D+01 0.289005D+01 0.964017D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.113703D+01 0.289005D+01 0.964017D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.533030D+02 0.789869D+01 0.878847D+01 aniso 0.121220D+02 0.179630D+01 0.199866D+01 xx 0.516695D+02 0.765663D+01 0.851914D+01 yx 0.355513D+01 0.526815D+00 0.586161D+00 yy 0.518898D+02 0.768927D+01 0.855547D+01 zx 0.124185D+01 0.184023D+00 0.204754D+00 zy 0.527506D+01 0.781684D+00 0.869741D+00 zz 0.563497D+02 0.835016D+01 0.929081D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H9N1O1\ANZOVINO\19-Ju n-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C3H9ON 2-methylaminoethanol conformer 3\\0,1\N,-0.07581 3045,0.0400461743,0.0124872429\C,0.0391975117,-0.2536579002,1.44157304 08\C,1.4121722612,0.175994672,1.9394086661\O,2.450694873,-0.4644563046 ,1.2142155562\H,2.1578359712,-0.4767141305,0.2910259828\C,-1.251306643 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TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 9 minutes 40.1 seconds. Elapsed time: 0 days 0 hours 9 minutes 41.9 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 19 17:35:18 2026.