Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384848/Gau-7357.inp" -scrdir="/scratch/webmo-1704971/384848/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7358. 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 4-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #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; --------------------------------------- C8H10ON(+1) O-protonated acetanilide C1 --------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 H 3 B14 4 A13 5 D12 0 O 2 B15 1 A14 3 D13 0 H 16 B16 2 A15 1 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.49487 B2 1.30459 B3 1.43438 B4 1.39683 B5 1.38521 B6 1.39158 B7 1.39075 B8 1.39491 B9 1.07711 B10 1.0824 B11 1.08244 B12 1.08219 B13 1.08524 B14 1.0145 B15 1.31062 B16 0.96877 B17 1.1183 B18 1.12303 B19 1.1262 A1 120.48472 A2 133.2824 A3 114.88812 A4 119.72886 A5 119.89037 A6 119.95506 A7 120.93054 A8 121.75978 A9 118.96831 A10 120.01744 A11 120.46988 A12 119.84124 A13 112.80583 A14 121.36454 A15 112.0731 A16 110.4156 A17 109.1571 A18 110.49857 D1 178.61944 D2 -178.9039 D3 -179.61143 D4 -0.00044 D5 -0.00144 D6 0.00116 D7 -179.70847 D8 -179.78303 D9 179.77998 D10 179.99772 D11 179.78176 D12 0.63983 D13 179.10309 D14 1.14023 D15 165.39994 D16 -74.89868 D17 44.85488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4949 estimate D2E/DX2 ! ! R2 R(1,18) 1.1183 estimate D2E/DX2 ! ! R3 R(1,19) 1.123 estimate D2E/DX2 ! ! R4 R(1,20) 1.1262 estimate D2E/DX2 ! ! R5 R(2,3) 1.3046 estimate D2E/DX2 ! ! R6 R(2,16) 1.3106 estimate D2E/DX2 ! ! R7 R(3,4) 1.4344 estimate D2E/DX2 ! ! R8 R(3,15) 1.0145 estimate D2E/DX2 ! ! R9 R(4,5) 1.3968 estimate D2E/DX2 ! ! R10 R(4,9) 1.3949 estimate D2E/DX2 ! ! R11 R(5,6) 1.3852 estimate D2E/DX2 ! ! R12 R(5,14) 1.0852 estimate D2E/DX2 ! ! R13 R(6,7) 1.3916 estimate D2E/DX2 ! ! R14 R(6,13) 1.0822 estimate D2E/DX2 ! ! R15 R(7,8) 1.3907 estimate D2E/DX2 ! ! R16 R(7,12) 1.0824 estimate D2E/DX2 ! ! R17 R(8,9) 1.3894 estimate D2E/DX2 ! ! R18 R(8,11) 1.0824 estimate D2E/DX2 ! ! R19 R(9,10) 1.0771 estimate D2E/DX2 ! ! R20 R(16,17) 0.9688 estimate D2E/DX2 ! ! A1 A(2,1,18) 110.4156 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.1571 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.4986 estimate D2E/DX2 ! ! A4 A(18,1,19) 108.9154 estimate D2E/DX2 ! ! A5 A(18,1,20) 108.9039 estimate D2E/DX2 ! ! A6 A(19,1,20) 108.9164 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.4847 estimate D2E/DX2 ! ! A8 A(1,2,16) 121.3645 estimate D2E/DX2 ! ! A9 A(3,2,16) 118.1449 estimate D2E/DX2 ! ! A10 A(2,3,4) 133.2824 estimate D2E/DX2 ! ! A11 A(2,3,15) 113.9104 estimate D2E/DX2 ! ! A12 A(4,3,15) 112.8058 estimate D2E/DX2 ! ! A13 A(3,4,5) 114.8881 estimate D2E/DX2 ! ! A14 A(3,4,9) 124.1801 estimate D2E/DX2 ! ! A15 A(5,4,9) 120.9305 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.7289 estimate D2E/DX2 ! ! A17 A(4,5,14) 120.4295 estimate D2E/DX2 ! ! A18 A(6,5,14) 119.8412 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.8904 estimate D2E/DX2 ! ! A20 A(5,6,13) 119.6397 estimate D2E/DX2 ! ! A21 A(7,6,13) 120.4699 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.9551 estimate D2E/DX2 ! ! A23 A(6,7,12) 120.0174 estimate D2E/DX2 ! ! A24 A(8,7,12) 120.0271 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.9772 estimate D2E/DX2 ! ! A26 A(7,8,11) 120.0542 estimate D2E/DX2 ! ! A27 A(9,8,11) 118.9683 estimate D2E/DX2 ! ! A28 A(4,9,8) 118.518 estimate D2E/DX2 ! ! A29 A(4,9,10) 121.7598 estimate D2E/DX2 ! ! A30 A(8,9,10) 119.7216 estimate D2E/DX2 ! ! A31 A(2,16,17) 112.0731 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 165.3999 estimate D2E/DX2 ! ! D2 D(18,1,2,16) -15.497 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -74.8987 estimate D2E/DX2 ! ! D4 D(19,1,2,16) 104.2044 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 44.8549 estimate D2E/DX2 ! ! D6 D(20,1,2,16) -136.042 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 178.6194 estimate D2E/DX2 ! ! D8 D(1,2,3,15) -0.9205 estimate D2E/DX2 ! ! D9 D(16,2,3,4) -0.512 estimate D2E/DX2 ! ! D10 D(16,2,3,15) 179.9481 estimate D2E/DX2 ! ! D11 D(1,2,16,17) 1.1402 estimate D2E/DX2 ! ! D12 D(3,2,16,17) -179.7363 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -178.9039 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 1.4978 estimate D2E/DX2 ! ! D15 D(15,3,4,5) 0.6398 estimate D2E/DX2 ! ! D16 D(15,3,4,9) -178.9585 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -179.6114 estimate D2E/DX2 ! ! D18 D(3,4,5,14) 0.6077 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 0.0012 estimate D2E/DX2 ! ! D20 D(9,4,5,14) -179.7797 estimate D2E/DX2 ! ! D21 D(3,4,9,8) 179.5752 estimate D2E/DX2 ! ! D22 D(3,4,9,10) -0.1333 estimate D2E/DX2 ! ! D23 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D24 D(5,4,9,10) -179.7085 estimate D2E/DX2 ! ! D25 D(4,5,6,7) -0.0004 estimate D2E/DX2 ! ! D26 D(4,5,6,13) -179.9996 estimate D2E/DX2 ! ! D27 D(14,5,6,7) 179.7818 estimate D2E/DX2 ! ! D28 D(14,5,6,13) -0.2174 estimate D2E/DX2 ! ! D29 D(5,6,7,8) -0.0014 estimate D2E/DX2 ! ! D30 D(5,6,7,12) 179.78 estimate D2E/DX2 ! ! D31 D(13,6,7,8) 179.9977 estimate D2E/DX2 ! ! D32 D(13,6,7,12) -0.2209 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 0.0027 estimate D2E/DX2 ! ! D34 D(6,7,8,11) 179.7814 estimate D2E/DX2 ! ! D35 D(12,7,8,9) -179.7788 estimate D2E/DX2 ! ! D36 D(12,7,8,11) 0.0 estimate D2E/DX2 ! ! D37 D(7,8,9,4) -0.0019 estimate D2E/DX2 ! ! D38 D(7,8,9,10) 179.7127 estimate D2E/DX2 ! ! D39 D(11,8,9,4) -179.783 estimate D2E/DX2 ! ! D40 D(11,8,9,10) -0.0685 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= 101 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.494871 3 7 0 1.124247 0.000000 2.156699 4 6 0 1.442128 0.025158 3.555181 5 6 0 2.807981 0.038774 3.847414 6 6 0 3.227914 0.055131 5.167340 7 6 0 2.288489 0.057922 6.193965 8 6 0 0.930783 0.044322 5.892909 9 6 0 0.490620 0.027803 4.575186 10 1 0 -0.565712 0.012771 4.365163 11 1 0 0.198726 0.042895 6.690206 12 1 0 2.614370 0.067094 7.226143 13 1 0 4.286450 0.065673 5.392099 14 1 0 3.541252 0.040195 3.047385 15 1 0 1.949025 -0.014899 1.566169 16 8 0 -1.118964 0.017518 2.177023 17 1 0 -1.897185 0.011834 1.600078 18 1 0 -1.014216 -0.264185 -0.390095 19 1 0 0.276376 1.024203 -0.368532 20 1 0 0.747806 -0.744027 -0.394377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494871 0.000000 3 N 2.432135 1.304587 0.000000 4 C 3.836623 2.515004 1.434376 0.000000 5 C 4.763282 3.663430 2.386416 1.396832 0.000000 6 C 6.092936 4.889734 3.673203 2.406032 1.385214 7 C 6.603465 5.227048 4.202183 2.771386 2.403444 8 C 5.966129 4.495672 3.741478 2.393076 2.776320 9 C 4.601501 3.119266 2.500267 1.394914 2.428978 10 H 4.401686 2.925538 2.780906 2.165097 3.413289 11 H 6.693294 5.199312 4.627215 3.372646 3.858717 12 H 7.684828 6.299755 5.284339 3.853813 3.384391 13 H 6.888593 5.793648 4.524562 3.386160 2.138376 14 H 4.672113 3.866831 2.576209 2.159724 1.085235 15 H 2.500361 1.950386 1.014498 2.052978 2.438188 16 O 2.447819 1.310618 2.243371 2.908362 4.267500 17 H 2.481874 1.900136 3.072298 3.869575 5.214386 18 H 1.118303 2.156739 3.336011 4.656452 5.714670 19 H 1.123028 2.144212 2.853886 4.213383 5.015405 20 H 1.126199 2.163804 2.683891 4.083226 4.780155 6 7 8 9 10 6 C 0.000000 7 C 1.391576 0.000000 8 C 2.409020 1.390750 0.000000 9 C 2.800745 2.419440 1.389392 0.000000 10 H 3.877742 3.390136 2.138809 1.077113 0.000000 11 H 3.390465 2.147928 1.082402 2.135121 2.447672 12 H 2.148313 1.082439 2.147672 3.396974 4.277976 13 H 1.082186 2.152881 3.392900 3.882926 4.959927 14 H 2.143039 3.386842 3.861550 3.411845 4.313287 15 H 3.822158 4.640801 4.445335 3.344092 3.762849 16 O 5.276245 5.267656 4.243818 2.888261 2.257004 17 H 6.244507 6.214965 5.140706 3.814857 3.068959 18 H 6.998765 7.373023 6.584401 5.196518 4.784384 19 H 6.347957 6.931715 6.371347 5.047679 4.913245 20 H 6.141847 6.813448 6.339159 5.035714 4.995127 11 12 13 14 15 11 H 0.000000 12 H 2.474500 0.000000 13 H 4.288950 2.481849 0.000000 14 H 4.943950 4.280404 2.460418 0.000000 15 H 5.415039 5.699536 4.484171 2.175367 0.000000 16 O 4.701678 6.279639 6.289479 4.740851 3.128379 17 H 5.504835 7.211781 7.253941 5.627797 3.846452 18 H 7.190006 8.442954 7.851092 5.714998 3.559482 19 H 7.127046 8.003835 7.084091 4.826611 2.760535 20 H 7.149269 7.887605 6.830880 4.501563 2.412114 16 17 18 19 20 16 O 0.000000 17 H 0.968774 0.000000 18 H 2.584651 2.194677 0.000000 19 H 3.072498 3.102368 1.823742 0.000000 20 H 3.267549 3.397816 1.826195 1.830178 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.458509 -0.669549 0.005737 2 6 0 2.141000 0.036606 -0.006638 3 7 0 1.026631 -0.641657 -0.015981 4 6 0 -0.356309 -0.261189 -0.003494 5 6 0 -1.259184 -1.326982 0.003007 6 6 0 -2.621017 -1.073579 0.006993 7 6 0 -3.082101 0.239388 0.004514 8 6 0 -2.175298 1.293831 -0.001925 9 6 0 -0.805850 1.059300 -0.006022 10 1 0 -0.121627 1.891116 -0.015683 11 1 0 -2.532180 2.315691 -0.007436 12 1 0 -4.145834 0.439754 0.004021 13 1 0 -3.319228 -1.900382 0.012035 14 1 0 -0.900468 -2.351202 0.008529 15 1 0 1.157625 -1.647581 -0.028827 16 8 0 2.068196 1.345106 0.009079 17 1 0 2.944350 1.758478 0.010847 18 1 0 4.283766 0.039865 -0.251721 19 1 0 3.643627 -1.086333 1.031999 20 1 0 3.459487 -1.515612 -0.737566 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6226552 0.7720196 0.6391249 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.1803245484 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 1.96D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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) = -440.748624004 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.38659 -14.57713 -10.51045 -10.38363 -10.38153 Alpha occ. eigenvalues -- -10.32934 -10.32527 -10.31508 -10.31418 -10.31231 Alpha occ. eigenvalues -- -1.31732 -1.17392 -1.01478 -0.95696 -0.90662 Alpha occ. eigenvalues -- -0.89789 -0.86218 -0.79252 -0.76984 -0.72223 Alpha occ. eigenvalues -- -0.71157 -0.68407 -0.67373 -0.64722 -0.60461 Alpha occ. eigenvalues -- -0.59953 -0.58794 -0.58417 -0.57878 -0.56497 Alpha occ. eigenvalues -- -0.56207 -0.50486 -0.49880 -0.49413 -0.40272 Alpha occ. eigenvalues -- -0.39665 Alpha virt. eigenvalues -- -0.22895 -0.16928 -0.15729 -0.13994 -0.13262 Alpha virt. eigenvalues -- -0.10854 -0.10065 -0.08991 -0.08515 -0.07825 Alpha virt. eigenvalues -- -0.06828 -0.06329 -0.05257 -0.05085 -0.04339 Alpha virt. eigenvalues -- -0.03758 -0.03291 -0.02145 -0.01755 -0.00903 Alpha virt. eigenvalues -- -0.00524 0.00346 0.01039 0.01356 0.02278 Alpha virt. eigenvalues -- 0.02418 0.03146 0.03499 0.04219 0.04611 Alpha virt. eigenvalues -- 0.04936 0.05503 0.06640 0.07372 0.07699 Alpha virt. eigenvalues -- 0.08157 0.08803 0.09265 0.09545 0.09819 Alpha virt. eigenvalues -- 0.09979 0.10905 0.11310 0.12459 0.12590 Alpha virt. eigenvalues -- 0.12943 0.13367 0.13985 0.14500 0.15440 Alpha virt. eigenvalues -- 0.16223 0.16619 0.17308 0.18462 0.19107 Alpha virt. eigenvalues -- 0.19558 0.20046 0.20956 0.23276 0.24342 Alpha virt. eigenvalues -- 0.25782 0.27245 0.29976 0.31761 0.33407 Alpha virt. eigenvalues -- 0.33848 0.34525 0.36912 0.37979 0.38100 Alpha virt. eigenvalues -- 0.38915 0.39074 0.39539 0.40167 0.40563 Alpha virt. eigenvalues -- 0.41503 0.42681 0.43098 0.43630 0.44080 Alpha virt. eigenvalues -- 0.44685 0.47715 0.48103 0.48634 0.50006 Alpha virt. eigenvalues -- 0.50711 0.51019 0.51689 0.52400 0.52805 Alpha virt. eigenvalues -- 0.54754 0.55246 0.56733 0.57558 0.58546 Alpha virt. eigenvalues -- 0.60554 0.61405 0.62472 0.63726 0.64329 Alpha virt. eigenvalues -- 0.64650 0.65467 0.66219 0.66690 0.68475 Alpha virt. eigenvalues -- 0.69031 0.70722 0.71058 0.72541 0.72773 Alpha virt. eigenvalues -- 0.73564 0.74773 0.76788 0.80684 0.83820 Alpha virt. eigenvalues -- 0.84486 0.85405 0.86802 0.90057 0.91252 Alpha virt. eigenvalues -- 0.92023 0.92935 0.94817 0.96609 0.97318 Alpha virt. eigenvalues -- 0.99464 1.02222 1.02479 1.05637 1.09302 Alpha virt. eigenvalues -- 1.09988 1.11761 1.12557 1.13176 1.15233 Alpha virt. eigenvalues -- 1.17110 1.18938 1.20652 1.20829 1.22664 Alpha virt. eigenvalues -- 1.23087 1.24742 1.25030 1.26310 1.27344 Alpha virt. eigenvalues -- 1.30810 1.36351 1.37783 1.39698 1.40569 Alpha virt. eigenvalues -- 1.41778 1.44500 1.46616 1.47160 1.48985 Alpha virt. eigenvalues -- 1.49188 1.52981 1.56285 1.57003 1.59388 Alpha virt. eigenvalues -- 1.60774 1.64292 1.65464 1.71118 1.72024 Alpha virt. eigenvalues -- 1.75652 1.76947 1.79479 1.81600 1.85009 Alpha virt. eigenvalues -- 1.86523 1.91208 1.94767 1.97619 2.00704 Alpha virt. eigenvalues -- 2.02547 2.06629 2.08647 2.10575 2.13119 Alpha virt. eigenvalues -- 2.16289 2.18469 2.20393 2.21558 2.23617 Alpha virt. eigenvalues -- 2.31908 2.40881 2.43392 2.45825 2.48928 Alpha virt. eigenvalues -- 2.49899 2.52079 2.53823 2.55757 2.59003 Alpha virt. eigenvalues -- 2.61521 2.62272 2.62668 2.64508 2.65749 Alpha virt. eigenvalues -- 2.66259 2.69465 2.70504 2.70902 2.73548 Alpha virt. eigenvalues -- 2.74102 2.77633 2.84155 2.88596 2.90296 Alpha virt. eigenvalues -- 2.95830 2.96359 2.98123 2.98875 3.01092 Alpha virt. eigenvalues -- 3.06233 3.06492 3.08243 3.09498 3.12155 Alpha virt. eigenvalues -- 3.13987 3.14959 3.15656 3.17301 3.19142 Alpha virt. eigenvalues -- 3.20425 3.21382 3.23597 3.25609 3.27176 Alpha virt. eigenvalues -- 3.28806 3.30804 3.32096 3.32981 3.34005 Alpha virt. eigenvalues -- 3.38221 3.41347 3.43323 3.44682 3.44945 Alpha virt. eigenvalues -- 3.45698 3.46456 3.50203 3.51586 3.57510 Alpha virt. eigenvalues -- 3.61210 3.61727 3.62778 3.63630 3.65337 Alpha virt. eigenvalues -- 3.68790 3.72918 3.74108 3.75609 3.79328 Alpha virt. eigenvalues -- 3.81157 3.81839 3.82866 3.93093 3.95448 Alpha virt. eigenvalues -- 3.98774 4.04126 4.17553 4.23311 4.40192 Alpha virt. eigenvalues -- 4.48162 4.63195 4.67984 4.74166 4.80351 Alpha virt. eigenvalues -- 4.87002 4.87438 5.02870 5.15735 5.23566 Alpha virt. eigenvalues -- 5.25257 5.39596 5.59586 5.86555 6.62942 Alpha virt. eigenvalues -- 6.75576 6.81632 7.06252 7.12840 23.53791 Alpha virt. eigenvalues -- 23.73723 23.82906 23.86962 23.88686 23.95765 Alpha virt. eigenvalues -- 23.97435 24.02591 35.50192 49.75465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.039358 -0.292203 -0.068863 -0.275668 -0.013421 -0.007388 2 C -0.292203 5.186629 0.425961 0.001565 -0.043716 -0.006686 3 N -0.068863 0.425961 6.510253 -0.119870 -0.014455 0.047790 4 C -0.275668 0.001565 -0.119870 7.470829 0.452459 -0.009183 5 C -0.013421 -0.043716 -0.014455 0.452459 6.988834 0.285417 6 C -0.007388 -0.006686 0.047790 -0.009183 0.285417 5.116445 7 C 0.017313 0.013059 0.008120 -0.562986 0.123924 0.389788 8 C -0.039261 -0.072570 0.028326 -0.438648 -0.805617 0.382259 9 C 0.156434 -0.056113 0.028836 -0.645229 -0.836245 -0.433969 10 H -0.001230 0.000039 -0.005334 -0.094449 -0.013295 -0.004377 11 H 0.000278 0.001915 -0.000209 0.024956 -0.004023 0.023336 12 H -0.000005 -0.000006 0.000401 -0.005847 0.032177 -0.079748 13 H 0.000082 0.000217 -0.000469 0.034830 -0.077761 0.428534 14 H -0.002140 0.011857 -0.002309 -0.046327 0.370568 -0.023513 15 H 0.022020 -0.064138 0.371390 -0.077262 0.023252 -0.000278 16 O 0.059506 0.231143 0.053785 -0.340447 0.018233 -0.000839 17 H -0.063965 0.077452 -0.009491 0.014871 -0.011549 0.000381 18 H 0.393284 -0.034971 0.004498 -0.000687 -0.002691 0.000005 19 H 0.349396 0.012090 -0.001430 -0.005406 -0.000131 -0.000214 20 H 0.401192 -0.047348 0.002193 0.009216 -0.006754 -0.000703 7 8 9 10 11 12 1 C 0.017313 -0.039261 0.156434 -0.001230 0.000278 -0.000005 2 C 0.013059 -0.072570 -0.056113 0.000039 0.001915 -0.000006 3 N 0.008120 0.028326 0.028836 -0.005334 -0.000209 0.000401 4 C -0.562986 -0.438648 -0.645229 -0.094449 0.024956 -0.005847 5 C 0.123924 -0.805617 -0.836245 -0.013295 -0.004023 0.032177 6 C 0.389788 0.382259 -0.433969 -0.004377 0.023336 -0.079748 7 C 5.133522 0.380425 0.198352 0.019461 -0.056881 0.445282 8 C 0.380425 7.138081 -0.695657 -0.034003 0.415670 -0.072594 9 C 0.198352 -0.695657 7.502860 0.480052 -0.059680 0.027025 10 H 0.019461 -0.034003 0.480052 0.529089 -0.004838 -0.000306 11 H -0.056881 0.415670 -0.059680 -0.004838 0.544149 -0.004744 12 H 0.445282 -0.072594 0.027025 -0.000306 -0.004744 0.538838 13 H -0.059298 0.019576 0.002104 0.000072 -0.000316 -0.004591 14 H -0.001814 0.008905 0.016680 -0.000270 0.000069 -0.000344 15 H 0.002533 0.003862 0.017093 -0.000111 0.000029 -0.000011 16 O 0.006721 0.009635 0.215711 -0.004298 -0.000107 0.000007 17 H -0.001145 0.003493 0.005956 0.001379 -0.000009 0.000000 18 H -0.000108 0.002135 0.005199 0.000061 -0.000000 -0.000000 19 H 0.000064 -0.000070 0.003967 -0.000009 0.000000 -0.000000 20 H -0.000031 0.000076 0.003391 0.000004 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000082 -0.002140 0.022020 0.059506 -0.063965 0.393284 2 C 0.000217 0.011857 -0.064138 0.231143 0.077452 -0.034971 3 N -0.000469 -0.002309 0.371390 0.053785 -0.009491 0.004498 4 C 0.034830 -0.046327 -0.077262 -0.340447 0.014871 -0.000687 5 C -0.077761 0.370568 0.023252 0.018233 -0.011549 -0.002691 6 C 0.428534 -0.023513 -0.000278 -0.000839 0.000381 0.000005 7 C -0.059298 -0.001814 0.002533 0.006721 -0.001145 -0.000108 8 C 0.019576 0.008905 0.003862 0.009635 0.003493 0.002135 9 C 0.002104 0.016680 0.017093 0.215711 0.005956 0.005199 10 H 0.000072 -0.000270 -0.000111 -0.004298 0.001379 0.000061 11 H -0.000316 0.000069 0.000029 -0.000107 -0.000009 -0.000000 12 H -0.004591 -0.000344 -0.000011 0.000007 0.000000 -0.000000 13 H 0.541021 -0.005797 -0.000085 0.000001 0.000000 0.000000 14 H -0.005797 0.559972 0.015362 -0.000105 -0.000009 0.000003 15 H -0.000085 0.015362 0.402453 0.006101 -0.000888 -0.000337 16 O 0.000001 -0.000105 0.006101 7.800391 0.249973 -0.003376 17 H 0.000000 -0.000009 -0.000888 0.249973 0.401434 0.007972 18 H 0.000000 0.000003 -0.000337 -0.003376 0.007972 0.494063 19 H -0.000000 0.000010 0.000706 0.000601 -0.000329 -0.017172 20 H -0.000000 0.000010 0.003120 0.002990 -0.000055 -0.017150 19 20 1 C 0.349396 0.401192 2 C 0.012090 -0.047348 3 N -0.001430 0.002193 4 C -0.005406 0.009216 5 C -0.000131 -0.006754 6 C -0.000214 -0.000703 7 C 0.000064 -0.000031 8 C -0.000070 0.000076 9 C 0.003967 0.003391 10 H -0.000009 0.000004 11 H 0.000000 0.000000 12 H -0.000000 -0.000000 13 H -0.000000 -0.000000 14 H 0.000010 0.000010 15 H 0.000706 0.003120 16 O 0.000601 0.002990 17 H -0.000329 -0.000055 18 H -0.017172 -0.017150 19 H 0.468799 -0.020938 20 H -0.020938 0.478438 Mulliken charges: 1 1 C -0.674718 2 C 0.655825 3 N -0.259121 4 C 0.613284 5 C -0.465207 6 C -0.107055 7 C -0.056300 8 C -0.234023 9 C 0.063234 10 H 0.132363 11 H 0.120404 12 H 0.124468 13 H 0.121879 14 H 0.099191 15 H 0.275186 16 O -0.305626 17 H 0.324530 18 H 0.169272 19 H 0.210065 20 H 0.192350 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.103032 2 C 0.655825 3 N 0.016065 4 C 0.613284 5 C -0.366016 6 C 0.014824 7 C 0.068167 8 C -0.113619 9 C 0.195597 16 O 0.018904 Electronic spatial extent (au): = 1710.2031 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.6363 Y= -1.0024 Z= 0.0114 Tot= 6.7116 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9493 YY= -42.4337 ZZ= -60.4781 XY= 0.8077 XZ= 0.0864 YZ= 0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.3378 YY= -4.1467 ZZ= -22.1911 XY= 0.8077 XZ= 0.0864 YZ= 0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.7295 YYY= 3.3332 ZZZ= 0.7756 XYY= 14.9156 XXY= 10.1893 XXZ= 0.3575 XZZ= 15.2361 YZZ= 0.0113 YYZ= -0.6214 XYZ= -0.0343 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1193.3051 YYYY= -351.8638 ZZZZ= -70.5964 XXXY= 47.5964 XXXZ= -0.6903 YYYX= 22.8983 YYYZ= 1.6239 ZZZX= 3.1215 ZZZY= -0.6425 XXYY= -264.2976 XXZZ= -315.3246 YYZZ= -86.8026 XXYZ= -1.7395 YYXZ= -1.6411 ZZXY= -2.0670 N-N= 4.981803245484D+02 E-N=-2.009658370801D+03 KE= 4.388209457105D+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 6 0.001929004 -0.001667411 -0.013960213 2 6 0.000645362 -0.000800656 -0.000625317 3 7 0.000243731 -0.000069796 0.000303934 4 6 -0.000018663 -0.000211200 -0.000072983 5 6 -0.000000860 0.000251592 -0.000021549 6 6 -0.000004252 0.000131010 0.000013870 7 6 0.000006775 -0.000223125 0.000002544 8 6 -0.000012779 -0.000129189 0.000011662 9 6 0.000008397 -0.000118538 -0.000014081 10 1 0.000007438 0.000109230 -0.000008009 11 1 0.000006734 0.000111905 0.000011668 12 1 -0.000010718 0.000138300 -0.000000970 13 1 -0.000000797 0.000002421 0.000000394 14 1 0.000002864 -0.000176712 0.000013697 15 1 -0.000259394 -0.000082783 0.000157435 16 8 -0.000009107 0.000576524 -0.000091555 17 1 -0.000017947 0.000044956 -0.000070107 18 1 0.016614397 0.003972064 0.004408867 19 1 -0.004924395 -0.016304811 0.004009752 20 1 -0.014205789 0.014446220 0.005930962 ------------------------------------------------------------------- Cartesian Forces: Max 0.016614397 RMS 0.004594982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021053721 RMS 0.003438484 Search for a local minimum. Step number 1 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00834 0.01237 0.01850 0.01875 0.02103 Eigenvalues --- 0.02153 0.02189 0.02203 0.02206 0.02214 Eigenvalues --- 0.02220 0.02230 0.02249 0.02874 0.02954 Eigenvalues --- 0.07388 0.07543 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 Eigenvalues --- 0.23490 0.24998 0.24999 0.24999 0.30943 Eigenvalues --- 0.31259 0.31736 0.32921 0.35369 0.35701 Eigenvalues --- 0.35706 0.35731 0.36345 0.40367 0.42408 Eigenvalues --- 0.42884 0.45228 0.46525 0.46765 0.47227 Eigenvalues --- 0.47888 0.53628 0.64329 0.65935 RFO step: Lambda=-3.53406789D-03 EMin= 8.33798503D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01676462 RMS(Int)= 0.00030089 Iteration 2 RMS(Cart)= 0.00036601 RMS(Int)= 0.00001586 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82490 -0.00039 0.00000 -0.00117 -0.00117 2.82373 R2 2.11329 -0.01754 0.00000 -0.05467 -0.05467 2.05861 R3 2.12221 -0.01740 0.00000 -0.05504 -0.05504 2.06718 R4 2.12821 -0.02105 0.00000 -0.06727 -0.06727 2.06094 R5 2.46531 0.00018 0.00000 0.00026 0.00026 2.46558 R6 2.47671 -0.00005 0.00000 -0.00008 -0.00008 2.47663 R7 2.71058 -0.00007 0.00000 -0.00017 -0.00017 2.71041 R8 1.91712 -0.00030 0.00000 -0.00066 -0.00066 1.91646 R9 2.63963 0.00001 0.00000 0.00001 0.00001 2.63964 R10 2.63600 -0.00001 0.00000 -0.00001 -0.00001 2.63599 R11 2.61768 0.00002 0.00000 0.00005 0.00005 2.61772 R12 2.05080 -0.00001 0.00000 -0.00002 -0.00002 2.05077 R13 2.62970 0.00000 0.00000 0.00001 0.00001 2.62970 R14 2.04504 -0.00000 0.00000 -0.00000 -0.00000 2.04503 R15 2.62814 -0.00001 0.00000 -0.00002 -0.00002 2.62812 R16 2.04551 -0.00000 0.00000 -0.00001 -0.00001 2.04550 R17 2.62557 0.00001 0.00000 0.00002 0.00002 2.62559 R18 2.04544 0.00000 0.00000 0.00001 0.00001 2.04545 R19 2.03545 -0.00001 0.00000 -0.00002 -0.00002 2.03543 R20 1.83072 0.00006 0.00000 0.00010 0.00010 1.83082 A1 1.92712 0.00192 0.00000 0.01149 0.01143 1.93854 A2 1.90515 0.00197 0.00000 0.01230 0.01223 1.91739 A3 1.92856 0.00148 0.00000 0.00902 0.00897 1.93753 A4 1.90093 -0.00195 0.00000 -0.01192 -0.01199 1.88894 A5 1.90073 -0.00186 0.00000 -0.01181 -0.01185 1.88888 A6 1.90095 -0.00166 0.00000 -0.00973 -0.00979 1.89116 A7 2.10285 0.00079 0.00000 0.00308 0.00307 2.10592 A8 2.11821 -0.00063 0.00000 -0.00251 -0.00252 2.11569 A9 2.06202 -0.00016 0.00000 -0.00066 -0.00067 2.06135 A10 2.32622 -0.00006 0.00000 -0.00026 -0.00026 2.32596 A11 1.98811 0.00001 0.00000 -0.00001 -0.00001 1.98810 A12 1.96883 0.00005 0.00000 0.00027 0.00027 1.96910 A13 2.00518 0.00005 0.00000 0.00023 0.00022 2.00540 A14 2.16735 -0.00005 0.00000 -0.00017 -0.00018 2.16717 A15 2.11064 -0.00001 0.00000 -0.00002 -0.00002 2.11061 A16 2.08966 -0.00001 0.00000 -0.00004 -0.00004 2.08962 A17 2.10189 0.00001 0.00000 0.00008 0.00008 2.10197 A18 2.09162 -0.00000 0.00000 -0.00003 -0.00004 2.09159 A19 2.09248 0.00001 0.00000 0.00004 0.00004 2.09252 A20 2.08811 -0.00000 0.00000 -0.00002 -0.00002 2.08809 A21 2.10260 -0.00000 0.00000 -0.00002 -0.00002 2.10257 A22 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A23 2.09470 0.00001 0.00000 0.00006 0.00006 2.09476 A24 2.09487 -0.00001 0.00000 -0.00005 -0.00006 2.09481 A25 2.11145 -0.00001 0.00000 -0.00005 -0.00005 2.11140 A26 2.09534 -0.00001 0.00000 -0.00006 -0.00006 2.09528 A27 2.07639 0.00002 0.00000 0.00012 0.00012 2.07651 A28 2.06853 0.00002 0.00000 0.00007 0.00007 2.06860 A29 2.12511 -0.00002 0.00000 -0.00008 -0.00008 2.12503 A30 2.08954 -0.00000 0.00000 0.00002 0.00002 2.08956 A31 1.95604 -0.00008 0.00000 -0.00050 -0.00050 1.95554 D1 2.88677 -0.00031 0.00000 -0.02674 -0.02675 2.86002 D2 -0.27047 -0.00048 0.00000 -0.03425 -0.03426 -0.30473 D3 -1.30723 -0.00031 0.00000 -0.02667 -0.02666 -1.33389 D4 1.81871 -0.00047 0.00000 -0.03418 -0.03417 1.78454 D5 0.78287 -0.00020 0.00000 -0.02537 -0.02536 0.75750 D6 -2.37438 -0.00037 0.00000 -0.03288 -0.03287 -2.40725 D7 3.11750 -0.00019 0.00000 -0.00701 -0.00702 3.11048 D8 -0.01607 -0.00019 0.00000 -0.00689 -0.00690 -0.02296 D9 -0.00894 -0.00003 0.00000 0.00028 0.00028 -0.00865 D10 3.14069 -0.00003 0.00000 0.00040 0.00040 3.14109 D11 0.01990 0.00004 0.00000 0.00244 0.00243 0.02233 D12 -3.13699 -0.00012 0.00000 -0.00487 -0.00486 3.14134 D13 -3.12246 0.00002 0.00000 0.00047 0.00047 -3.12199 D14 0.02614 -0.00008 0.00000 -0.00417 -0.00417 0.02197 D15 0.01117 0.00002 0.00000 0.00035 0.00035 0.01152 D16 -3.12341 -0.00008 0.00000 -0.00429 -0.00429 -3.12771 D17 -3.13481 -0.00012 0.00000 -0.00491 -0.00491 -3.13972 D18 0.01061 -0.00015 0.00000 -0.00634 -0.00634 0.00426 D19 0.00002 -0.00002 0.00000 -0.00043 -0.00043 -0.00041 D20 -3.13775 -0.00005 0.00000 -0.00187 -0.00187 -3.13962 D21 3.13418 0.00012 0.00000 0.00501 0.00501 3.13918 D22 -0.00233 0.00001 0.00000 0.00088 0.00088 -0.00145 D23 0.00000 0.00001 0.00000 0.00010 0.00010 0.00010 D24 -3.13650 -0.00010 0.00000 -0.00403 -0.00403 -3.14054 D25 -0.00001 0.00002 0.00000 0.00065 0.00065 0.00064 D26 -3.14159 0.00002 0.00000 0.00065 0.00065 -3.14093 D27 3.13778 0.00005 0.00000 0.00208 0.00208 3.13986 D28 -0.00379 0.00005 0.00000 0.00208 0.00208 -0.00172 D29 -0.00003 -0.00001 0.00000 -0.00054 -0.00054 -0.00056 D30 3.13775 0.00008 0.00000 0.00318 0.00318 3.14093 D31 3.14155 -0.00001 0.00000 -0.00054 -0.00054 3.14101 D32 -0.00385 0.00008 0.00000 0.00318 0.00318 -0.00068 D33 0.00005 0.00000 0.00000 0.00020 0.00020 0.00025 D34 3.13778 0.00010 0.00000 0.00401 0.00401 -3.14140 D35 -3.13773 -0.00009 0.00000 -0.00352 -0.00352 -3.14125 D36 -0.00000 0.00001 0.00000 0.00029 0.00029 0.00029 D37 -0.00003 -0.00000 0.00000 0.00002 0.00002 -0.00002 D38 3.13658 0.00010 0.00000 0.00406 0.00406 3.14064 D39 -3.13781 -0.00010 0.00000 -0.00375 -0.00375 -3.14155 D40 -0.00119 0.00001 0.00000 0.00030 0.00030 -0.00090 Item Value Threshold Converged? Maximum Force 0.021054 0.000450 NO RMS Force 0.003438 0.000300 NO Maximum Displacement 0.100776 0.001800 NO RMS Displacement 0.016661 0.001200 NO Predicted change in Energy=-1.797352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001671 0.004520 -0.000004 2 6 0 0.002429 -0.004913 1.494212 3 7 0 1.126578 -0.006339 2.156479 4 6 0 1.443646 0.018089 3.555069 5 6 0 2.809280 0.030719 3.848400 6 6 0 3.228082 0.052216 5.168638 7 6 0 2.287802 0.060332 6.194455 8 6 0 0.930339 0.047533 5.892318 9 6 0 0.491318 0.026317 4.574269 10 1 0 -0.564869 0.015802 4.363296 11 1 0 0.197636 0.053999 6.689004 12 1 0 2.612753 0.076508 7.226836 13 1 0 4.286435 0.062601 5.394262 14 1 0 3.543291 0.026035 3.049079 15 1 0 1.951245 -0.021872 1.566411 16 8 0 -1.116244 0.013988 2.176723 17 1 0 -1.894389 0.013657 1.599557 18 1 0 -0.978550 -0.277874 -0.390762 19 1 0 0.236321 1.007560 -0.365924 20 1 0 0.738657 -0.690699 -0.397488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494251 0.000000 3 N 2.433820 1.304727 0.000000 4 C 3.837664 2.514909 1.434288 0.000000 5 C 4.765747 3.663590 2.386516 1.396839 0.000000 6 C 6.094952 4.889735 3.673262 2.406030 1.385238 7 C 6.604251 5.226804 4.202159 2.771416 2.403495 8 C 5.965732 4.495232 3.741378 2.393133 2.776383 9 C 4.600814 3.118772 2.500066 1.394907 2.428962 10 H 4.399512 2.924705 2.780561 2.165033 3.413242 11 H 6.692160 5.198793 4.627133 3.372741 3.858790 12 H 7.685545 6.299476 5.284326 3.853842 3.384456 13 H 6.891250 5.793761 4.524676 3.386158 2.138385 14 H 4.675909 3.867335 2.576487 2.159768 1.085223 15 H 2.503644 1.950227 1.014149 2.052806 2.438538 16 O 2.445507 1.310575 2.243005 2.907385 4.266676 17 H 2.478116 1.899831 3.071937 3.868659 5.213644 18 H 1.089372 2.142417 3.315680 4.639419 5.693275 19 H 1.093904 2.130707 2.860606 4.220293 5.033375 20 H 1.090600 2.142630 2.672373 4.077020 4.778649 6 7 8 9 10 6 C 0.000000 7 C 1.391580 0.000000 8 C 2.409016 1.390739 0.000000 9 C 2.800683 2.419404 1.389404 0.000000 10 H 3.877677 3.390112 2.138823 1.077103 0.000000 11 H 3.390446 2.147886 1.082407 2.135210 2.447814 12 H 2.148348 1.082434 2.147625 3.396928 4.277947 13 H 1.082185 2.152870 3.392884 3.882863 4.959862 14 H 2.143029 3.386860 3.861604 3.411854 4.313264 15 H 3.822544 4.640994 4.445283 3.343788 3.762288 16 O 5.275053 5.266104 4.242084 2.886630 2.255021 17 H 6.243359 6.213372 5.138875 3.813223 3.066901 18 H 6.979372 7.358568 6.574713 5.186962 4.781050 19 H 6.363544 6.938616 6.369373 5.043151 4.898062 20 H 6.142550 6.813047 6.335881 5.029280 4.986320 11 12 13 14 15 11 H 0.000000 12 H 2.474381 0.000000 13 H 4.288906 2.481880 0.000000 14 H 4.944011 4.280432 2.460383 0.000000 15 H 5.414967 5.699796 4.484718 2.176054 0.000000 16 O 4.699847 6.277975 6.288391 4.740508 3.127819 17 H 5.502788 7.210031 7.252914 5.627578 3.845940 18 H 7.184473 8.429166 7.829591 5.689632 3.532670 19 H 7.119185 8.010261 7.104655 4.854038 2.781117 20 H 7.146024 7.888672 6.833634 4.500945 2.403039 16 17 18 19 20 16 O 0.000000 17 H 0.968829 0.000000 18 H 2.587687 2.210231 0.000000 19 H 3.046583 3.064454 1.768861 0.000000 20 H 3.250201 3.378940 1.766146 1.771277 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.459703 -0.666670 0.013316 2 6 0 2.140762 0.035218 -0.009804 3 7 0 1.026216 -0.643022 -0.019288 4 6 0 -0.356513 -0.262076 -0.008229 5 6 0 -1.260006 -1.327348 -0.000709 6 6 0 -2.621681 -1.073084 0.007957 7 6 0 -3.081991 0.240159 0.008349 8 6 0 -2.174593 1.294070 0.000725 9 6 0 -0.805302 1.058664 -0.007642 10 1 0 -0.120538 1.890050 -0.014351 11 1 0 -2.530931 2.316140 0.001198 12 1 0 -4.145570 0.441220 0.014495 13 1 0 -3.320382 -1.899462 0.014397 14 1 0 -0.901978 -2.351810 0.000623 15 1 0 1.157087 -1.648624 -0.030883 16 8 0 2.067199 1.343645 0.004832 17 1 0 2.943372 1.757058 0.011167 18 1 0 4.267916 0.009168 -0.263754 19 1 0 3.660937 -1.046470 1.019240 20 1 0 3.466697 -1.508869 -0.679548 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6303015 0.7720681 0.6392369 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.5482954703 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 1.96D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000529 -0.000045 -0.000029 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -440.750456294 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000415956 -0.000060829 0.000182226 2 6 0.000370819 0.000200889 -0.000162031 3 7 -0.000159234 -0.000445533 -0.000223742 4 6 -0.000027910 -0.000049920 0.000007956 5 6 0.000012215 0.000067727 -0.000025528 6 6 -0.000002173 -0.000002571 -0.000006907 7 6 0.000000426 0.000003373 -0.000009860 8 6 -0.000012908 0.000001563 -0.000004716 9 6 -0.000025938 0.000048833 0.000036232 10 1 0.000024201 -0.000010914 0.000018959 11 1 0.000002156 -0.000020697 -0.000000556 12 1 -0.000000374 0.000014418 0.000000588 13 1 -0.000000572 -0.000002134 -0.000003559 14 1 0.000001703 -0.000078511 0.000005675 15 1 0.000018516 -0.000075566 -0.000017869 16 8 -0.000246804 0.000426706 -0.000173637 17 1 -0.000045970 -0.000017394 0.000029898 18 1 -0.000284597 -0.000422803 0.000179457 19 1 -0.000398603 0.000208368 0.000167574 20 1 0.000359092 0.000214995 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445533 RMS 0.000167813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529976 RMS 0.000146597 Search for a local minimum. Step number 2 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.83D-03 DEPred=-1.80D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D-01 3.9295D-01 Trust test= 1.02D+00 RLast= 1.31D-01 DXMaxT set to 3.93D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00811 0.01237 0.01853 0.01875 0.02103 Eigenvalues --- 0.02153 0.02189 0.02203 0.02206 0.02214 Eigenvalues --- 0.02221 0.02230 0.02249 0.02874 0.02953 Eigenvalues --- 0.07275 0.07413 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16135 0.22000 0.22000 0.22000 Eigenvalues --- 0.23490 0.24967 0.24999 0.25003 0.31057 Eigenvalues --- 0.31334 0.32217 0.33201 0.35369 0.35701 Eigenvalues --- 0.35706 0.35731 0.36346 0.40367 0.42408 Eigenvalues --- 0.42884 0.45228 0.46525 0.46765 0.47227 Eigenvalues --- 0.47888 0.53628 0.64331 0.65942 RFO step: Lambda=-1.05279656D-04 EMin= 8.10799221D-03 Quartic linear search produced a step of 0.00786. Iteration 1 RMS(Cart)= 0.01664712 RMS(Int)= 0.00034210 Iteration 2 RMS(Cart)= 0.00035344 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82373 -0.00053 -0.00001 -0.00164 -0.00165 2.82208 R2 2.05861 0.00030 -0.00043 0.00019 -0.00024 2.05837 R3 2.06718 0.00005 -0.00043 -0.00062 -0.00105 2.06613 R4 2.06094 0.00011 -0.00053 -0.00060 -0.00113 2.05981 R5 2.46558 -0.00026 0.00000 -0.00039 -0.00039 2.46519 R6 2.47663 0.00018 -0.00000 0.00028 0.00028 2.47691 R7 2.71041 0.00001 -0.00000 0.00002 0.00002 2.71043 R8 1.91646 0.00003 -0.00001 0.00005 0.00004 1.91651 R9 2.63964 0.00000 0.00000 0.00000 0.00000 2.63965 R10 2.63599 0.00004 -0.00000 0.00009 0.00009 2.63608 R11 2.61772 -0.00002 0.00000 -0.00003 -0.00003 2.61769 R12 2.05077 -0.00000 -0.00000 -0.00001 -0.00001 2.05077 R13 2.62970 -0.00000 0.00000 -0.00000 -0.00000 2.62970 R14 2.04503 -0.00000 -0.00000 -0.00000 -0.00000 2.04503 R15 2.62812 0.00000 -0.00000 0.00000 0.00000 2.62812 R16 2.04550 0.00000 -0.00000 0.00000 0.00000 2.04551 R17 2.62559 -0.00001 0.00000 -0.00002 -0.00002 2.62557 R18 2.04545 -0.00000 0.00000 -0.00001 -0.00001 2.04545 R19 2.03543 -0.00003 -0.00000 -0.00008 -0.00008 2.03535 R20 1.83082 0.00002 0.00000 0.00004 0.00004 1.83086 A1 1.93854 -0.00042 0.00009 -0.00271 -0.00262 1.93593 A2 1.91739 -0.00022 0.00010 -0.00132 -0.00123 1.91616 A3 1.93753 0.00010 0.00007 0.00109 0.00116 1.93869 A4 1.88894 0.00021 -0.00009 0.00050 0.00040 1.88934 A5 1.88888 0.00021 -0.00009 0.00139 0.00130 1.89018 A6 1.89116 0.00014 -0.00008 0.00117 0.00109 1.89225 A7 2.10592 -0.00004 0.00002 -0.00009 -0.00007 2.10585 A8 2.11569 -0.00029 -0.00002 -0.00117 -0.00119 2.11450 A9 2.06135 0.00032 -0.00001 0.00131 0.00130 2.06265 A10 2.32596 0.00007 -0.00000 0.00030 0.00030 2.32626 A11 1.98810 -0.00004 -0.00000 -0.00017 -0.00017 1.98793 A12 1.96910 -0.00003 0.00000 -0.00012 -0.00012 1.96898 A13 2.00540 -0.00009 0.00000 -0.00037 -0.00037 2.00503 A14 2.16717 0.00009 -0.00000 0.00036 0.00036 2.16753 A15 2.11061 -0.00000 -0.00000 0.00001 0.00001 2.11062 A16 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A17 2.10197 0.00000 0.00000 0.00003 0.00003 2.10200 A18 2.09159 -0.00000 -0.00000 -0.00002 -0.00002 2.09157 A19 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A20 2.08809 -0.00000 -0.00000 -0.00002 -0.00002 2.08807 A21 2.10257 0.00000 -0.00000 0.00002 0.00002 2.10260 A22 2.09361 0.00001 0.00000 0.00003 0.00003 2.09364 A23 2.09476 -0.00000 0.00000 -0.00001 -0.00001 2.09475 A24 2.09481 -0.00000 -0.00000 -0.00002 -0.00002 2.09479 A25 2.11140 -0.00000 -0.00000 -0.00001 -0.00001 2.11139 A26 2.09528 -0.00000 -0.00000 -0.00000 -0.00000 2.09528 A27 2.07651 0.00000 0.00000 0.00001 0.00001 2.07652 A28 2.06860 -0.00001 0.00000 -0.00002 -0.00002 2.06858 A29 2.12503 0.00002 -0.00000 0.00010 0.00010 2.12512 A30 2.08956 -0.00001 0.00000 -0.00008 -0.00008 2.08948 A31 1.95554 0.00009 -0.00000 0.00058 0.00058 1.95613 D1 2.86002 -0.00033 -0.00021 -0.04490 -0.04512 2.81491 D2 -0.30473 -0.00029 -0.00027 -0.04243 -0.04270 -0.34743 D3 -1.33389 -0.00048 -0.00021 -0.04686 -0.04707 -1.38096 D4 1.78454 -0.00043 -0.00027 -0.04439 -0.04466 1.73988 D5 0.75750 -0.00038 -0.00020 -0.04557 -0.04577 0.71173 D6 -2.40725 -0.00034 -0.00026 -0.04310 -0.04336 -2.45061 D7 3.11048 -0.00004 -0.00006 -0.00057 -0.00063 3.10986 D8 -0.02296 -0.00007 -0.00005 -0.00207 -0.00212 -0.02508 D9 -0.00865 -0.00008 0.00000 -0.00294 -0.00294 -0.01159 D10 3.14109 -0.00011 0.00000 -0.00443 -0.00443 3.13666 D11 0.02233 -0.00001 0.00002 -0.00067 -0.00065 0.02168 D12 3.14134 0.00004 -0.00004 0.00173 0.00169 -3.14016 D13 -3.12199 -0.00005 0.00000 -0.00349 -0.00349 -3.12548 D14 0.02197 -0.00006 -0.00003 -0.00417 -0.00420 0.01776 D15 0.01152 -0.00002 0.00000 -0.00201 -0.00201 0.00951 D16 -3.12771 -0.00003 -0.00003 -0.00269 -0.00272 -3.13043 D17 -3.13972 -0.00002 -0.00004 -0.00098 -0.00102 -3.14074 D18 0.00426 -0.00005 -0.00005 -0.00233 -0.00238 0.00188 D19 -0.00041 -0.00001 -0.00000 -0.00032 -0.00033 -0.00074 D20 -3.13962 -0.00004 -0.00001 -0.00167 -0.00169 -3.14130 D21 3.13918 0.00002 0.00004 0.00088 0.00092 3.14011 D22 -0.00145 0.00002 0.00001 0.00100 0.00101 -0.00044 D23 0.00010 0.00000 0.00000 0.00016 0.00016 0.00026 D24 -3.14054 0.00001 -0.00003 0.00028 0.00025 -3.14029 D25 0.00064 0.00000 0.00001 0.00001 0.00002 0.00066 D26 -3.14093 -0.00000 0.00001 -0.00022 -0.00022 -3.14115 D27 3.13986 0.00003 0.00002 0.00135 0.00137 3.14123 D28 -0.00172 0.00002 0.00002 0.00112 0.00113 -0.00058 D29 -0.00056 0.00001 -0.00000 0.00045 0.00045 -0.00012 D30 3.14093 0.00000 0.00003 0.00016 0.00018 3.14112 D31 3.14101 0.00002 -0.00000 0.00069 0.00069 -3.14149 D32 -0.00068 0.00001 0.00002 0.00039 0.00042 -0.00026 D33 0.00025 -0.00001 0.00000 -0.00062 -0.00062 -0.00037 D34 -3.14140 -0.00002 0.00003 -0.00066 -0.00063 3.14116 D35 -3.14125 -0.00001 -0.00003 -0.00032 -0.00035 3.14159 D36 0.00029 -0.00001 0.00000 -0.00036 -0.00036 -0.00007 D37 -0.00002 0.00001 0.00000 0.00031 0.00031 0.00029 D38 3.14064 0.00000 0.00003 0.00019 0.00022 3.14086 D39 -3.14155 0.00001 -0.00003 0.00035 0.00032 -3.14123 D40 -0.00090 0.00000 0.00000 0.00023 0.00023 -0.00067 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.084928 0.001800 NO RMS Displacement 0.016645 0.001200 NO Predicted change in Energy=-5.453772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000607 0.006469 0.000530 2 6 0 0.002723 -0.003610 1.493872 3 7 0 1.126401 -0.006621 2.156527 4 6 0 1.443317 0.017480 3.555169 5 6 0 2.809049 0.023694 3.848260 6 6 0 3.228166 0.045521 5.168373 7 6 0 2.288108 0.060326 6.194316 8 6 0 0.930538 0.053325 5.892459 9 6 0 0.491177 0.032078 4.574537 10 1 0 -0.565064 0.026323 4.363859 11 1 0 0.198037 0.064413 6.689276 12 1 0 2.613317 0.076942 7.226609 13 1 0 4.286599 0.050725 5.393793 14 1 0 3.542914 0.012502 3.048875 15 1 0 1.951203 -0.024818 1.566684 16 8 0 -1.117268 0.013608 2.174550 17 1 0 -1.894769 0.013137 1.596483 18 1 0 -0.964671 -0.318670 -0.388462 19 1 0 0.191379 1.019508 -0.363208 20 1 0 0.769540 -0.654150 -0.397673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493379 0.000000 3 N 2.432826 1.304521 0.000000 4 C 3.836730 2.514897 1.434300 0.000000 5 C 4.764398 3.663244 2.386249 1.396840 0.000000 6 C 6.093693 4.889566 3.673058 2.406013 1.385220 7 C 6.603339 5.226973 4.202116 2.771389 2.403476 8 C 5.965237 4.495738 3.741543 2.393147 2.776406 9 C 4.600440 3.119352 2.500355 1.394953 2.429007 10 H 4.399732 2.925765 2.781088 2.165098 3.413280 11 H 6.691946 5.199519 4.627388 3.372766 3.858810 12 H 7.684645 6.299680 5.284281 3.853817 3.384433 13 H 6.889802 5.793439 4.524382 3.386133 2.138354 14 H 4.674290 3.866685 2.576080 2.159784 1.085219 15 H 2.502675 1.949956 1.014172 2.052757 2.437999 16 O 2.444043 1.310724 2.243833 2.909076 4.268181 17 H 2.476885 1.900338 3.072703 3.870309 5.215028 18 H 1.089243 2.139695 3.308614 4.632886 5.684012 19 H 1.093348 2.128639 2.876851 4.233803 5.057697 20 H 1.090005 2.142231 2.659057 4.065714 4.758888 6 7 8 9 10 6 C 0.000000 7 C 1.391577 0.000000 8 C 2.409036 1.390741 0.000000 9 C 2.800702 2.419389 1.389392 0.000000 10 H 3.877654 3.390032 2.138732 1.077062 0.000000 11 H 3.390456 2.147883 1.082404 2.135205 2.447721 12 H 2.148339 1.082435 2.147617 3.396907 4.277851 13 H 1.082184 2.152881 3.392907 3.882880 4.959838 14 H 2.142995 3.386830 3.861625 3.411909 4.313334 15 H 3.822008 4.640660 4.445244 3.343963 3.762765 16 O 5.277006 5.268518 4.244754 2.889182 2.257911 17 H 6.245311 6.216008 5.141925 3.816006 3.070286 18 H 6.970720 7.352358 6.571163 5.184002 4.781554 19 H 6.385069 6.951073 6.372852 5.044424 4.889149 20 H 6.124970 6.802267 6.331841 5.027054 4.991633 11 12 13 14 15 11 H 0.000000 12 H 2.474361 0.000000 13 H 4.288917 2.481888 0.000000 14 H 4.944029 4.280392 2.460319 0.000000 15 H 5.415026 5.699429 4.484032 2.175276 0.000000 16 O 4.702697 6.280492 6.290206 4.741492 3.128337 17 H 5.506270 7.212852 7.254674 5.628307 3.846275 18 H 7.182829 8.423053 7.819640 5.678318 3.522963 19 H 7.116866 8.022439 7.131089 4.887654 2.812842 20 H 7.146174 7.878051 6.812315 4.473782 2.377202 16 17 18 19 20 16 O 0.000000 17 H 0.968849 0.000000 18 H 2.588963 2.217022 0.000000 19 H 3.027310 3.034004 1.768561 0.000000 20 H 3.259184 3.394182 1.766386 1.771042 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.458481 -0.667513 0.016095 2 6 0 2.140727 0.034664 -0.009460 3 7 0 1.026016 -0.642923 -0.017825 4 6 0 -0.356649 -0.261672 -0.007798 5 6 0 -1.260005 -1.327077 -0.002781 6 6 0 -2.621697 -1.073009 0.005925 7 6 0 -3.082173 0.240171 0.008826 8 6 0 -2.174939 1.294238 0.003124 9 6 0 -0.805622 1.059052 -0.005052 10 1 0 -0.121068 1.890570 -0.010047 11 1 0 -2.531444 2.316246 0.004963 12 1 0 -4.145782 0.441072 0.015178 13 1 0 -3.320276 -1.899502 0.010218 14 1 0 -0.901879 -2.351500 -0.004695 15 1 0 1.156561 -1.648598 -0.028794 16 8 0 2.069528 1.343425 -0.000810 17 1 0 2.946229 1.755791 0.003664 18 1 0 4.259391 -0.003389 -0.306293 19 1 0 3.679811 -1.002339 1.033108 20 1 0 3.451382 -1.538425 -0.639322 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6303375 0.7719945 0.6391852 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.5540807009 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 1.96D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000812 -0.000086 0.000073 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -440.750564728 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137247 -0.000162789 0.000372760 2 6 0.000256647 -0.000284498 -0.000153418 3 7 -0.000098775 -0.000456951 0.000074650 4 6 -0.000001176 -0.000010687 0.000012775 5 6 -0.000000237 -0.000007307 0.000003932 6 6 0.000008443 -0.000010078 0.000005953 7 6 0.000008249 -0.000010789 -0.000007205 8 6 -0.000014689 0.000009922 -0.000007149 9 6 0.000018852 0.000051100 -0.000032115 10 1 -0.000038268 0.000001881 -0.000031600 11 1 0.000000159 -0.000007223 -0.000000660 12 1 -0.000000496 0.000008723 0.000000508 13 1 -0.000000119 0.000004673 0.000001768 14 1 0.000002035 -0.000013422 0.000001595 15 1 -0.000035380 0.000013438 0.000021355 16 8 -0.000032225 0.000650610 0.000056580 17 1 0.000003581 0.000005236 -0.000011248 18 1 -0.000355667 -0.000527583 -0.000078441 19 1 -0.000344629 0.000597310 -0.000057300 20 1 0.000486447 0.000148433 -0.000172741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650610 RMS 0.000191252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511848 RMS 0.000149736 Search for a local minimum. Step number 3 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.08D-04 DEPred=-5.45D-05 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 6.6087D-01 3.3082D-01 Trust test= 1.99D+00 RLast= 1.10D-01 DXMaxT set to 3.93D-01 ITU= 1 1 0 Eigenvalues --- -0.18578 0.00016 0.01237 0.01875 0.02077 Eigenvalues --- 0.02138 0.02189 0.02193 0.02206 0.02214 Eigenvalues --- 0.02220 0.02229 0.02248 0.02828 0.02901 Eigenvalues --- 0.04258 0.07280 0.07588 0.15943 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.17747 0.22000 0.22000 Eigenvalues --- 0.22409 0.23496 0.24911 0.25000 0.29335 Eigenvalues --- 0.31053 0.31725 0.32723 0.35369 0.35701 Eigenvalues --- 0.35706 0.35731 0.36321 0.40334 0.42383 Eigenvalues --- 0.42863 0.45183 0.46508 0.46750 0.47227 Eigenvalues --- 0.47886 0.53625 0.64027 0.65615 Use linear search instead of GDIIS. RFO step: Lambda=-1.85780732D-01 EMin=-1.85778802D-01 I= 1 Eig= -1.86D-01 Dot1= 3.59D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.59D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.90D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.393) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.24239925 RMS(Int)= 0.01798772 Iteration 2 RMS(Cart)= 0.06607471 RMS(Int)= 0.00257138 Iteration 3 RMS(Cart)= 0.00208536 RMS(Int)= 0.00231738 Iteration 4 RMS(Cart)= 0.00000437 RMS(Int)= 0.00231738 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00231738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82208 -0.00006 0.00000 0.19225 0.19225 3.01433 R2 2.05837 0.00050 0.00000 0.07569 0.07569 2.13406 R3 2.06613 0.00051 0.00000 0.18854 0.18854 2.25467 R4 2.05981 0.00032 0.00000 0.08216 0.08216 2.14197 R5 2.46519 -0.00011 0.00000 0.03873 0.03873 2.50391 R6 2.47691 0.00006 0.00000 -0.03210 -0.03210 2.44481 R7 2.71043 -0.00005 0.00000 -0.02308 -0.02308 2.68736 R8 1.91651 -0.00004 0.00000 -0.02235 -0.02235 1.89415 R9 2.63965 0.00000 0.00000 -0.00011 -0.00008 2.63957 R10 2.63608 -0.00005 0.00000 -0.02799 -0.02798 2.60810 R11 2.61769 0.00000 0.00000 0.00692 0.00695 2.62463 R12 2.05077 0.00000 0.00000 0.00119 0.00119 2.05195 R13 2.62970 0.00001 0.00000 0.00308 0.00308 2.63278 R14 2.04503 0.00000 0.00000 0.00062 0.00062 2.04565 R15 2.62812 0.00002 0.00000 0.00514 0.00511 2.63323 R16 2.04551 0.00000 0.00000 -0.00008 -0.00008 2.04543 R17 2.62557 -0.00001 0.00000 0.00015 0.00013 2.62570 R18 2.04545 -0.00000 0.00000 0.00052 0.00052 2.04597 R19 2.03535 0.00004 0.00000 0.02704 0.02704 2.06239 R20 1.83086 0.00000 0.00000 -0.00450 -0.00450 1.82636 A1 1.93593 -0.00016 0.00000 0.16521 0.16080 2.09673 A2 1.91616 -0.00018 0.00000 0.02688 0.02440 1.94056 A3 1.93869 0.00017 0.00000 0.04072 0.03848 1.97717 A4 1.88934 0.00009 0.00000 -0.07165 -0.07563 1.81371 A5 1.89018 0.00004 0.00000 -0.10305 -0.10663 1.78355 A6 1.89225 0.00004 0.00000 -0.06746 -0.06726 1.82499 A7 2.10585 0.00035 0.00000 0.18311 0.18010 2.28595 A8 2.11450 -0.00017 0.00000 0.05856 0.05590 2.17040 A9 2.06265 -0.00018 0.00000 -0.24408 -0.24531 1.81735 A10 2.32626 -0.00016 0.00000 -0.11787 -0.11813 2.20813 A11 1.98793 0.00008 0.00000 0.05955 0.05929 2.04722 A12 1.96898 0.00008 0.00000 0.05811 0.05785 2.02683 A13 2.00503 0.00010 0.00000 0.09174 0.09172 2.09676 A14 2.16753 -0.00014 0.00000 -0.10834 -0.10835 2.05918 A15 2.11062 0.00004 0.00000 0.01659 0.01662 2.12724 A16 2.08962 -0.00002 0.00000 -0.00971 -0.00974 2.07988 A17 2.10200 0.00001 0.00000 0.00382 0.00371 2.10571 A18 2.09157 0.00001 0.00000 0.00587 0.00576 2.09733 A19 2.09252 -0.00001 0.00000 -0.00369 -0.00367 2.08885 A20 2.08807 0.00001 0.00000 0.00508 0.00505 2.09312 A21 2.10260 0.00000 0.00000 -0.00139 -0.00141 2.10119 A22 2.09364 0.00001 0.00000 0.00178 0.00173 2.09537 A23 2.09475 -0.00000 0.00000 -0.00081 -0.00082 2.09393 A24 2.09479 -0.00000 0.00000 -0.00096 -0.00097 2.09383 A25 2.11139 -0.00001 0.00000 -0.00279 -0.00284 2.10854 A26 2.09528 0.00000 0.00000 0.00221 0.00224 2.09751 A27 2.07652 0.00000 0.00000 0.00058 0.00061 2.07713 A28 2.06858 -0.00001 0.00000 -0.00218 -0.00220 2.06638 A29 2.12512 -0.00002 0.00000 -0.02178 -0.02177 2.10335 A30 2.08948 0.00003 0.00000 0.02396 0.02396 2.11344 A31 1.95613 -0.00002 0.00000 -0.06955 -0.06955 1.88658 D1 2.81491 -0.00031 0.00000 0.03610 0.04074 2.85564 D2 -0.34743 -0.00040 0.00000 -0.10549 -0.11045 -0.45788 D3 -1.38096 -0.00041 0.00000 0.06860 0.07488 -1.30608 D4 1.73988 -0.00050 0.00000 -0.07299 -0.07630 1.66358 D5 0.71173 -0.00037 0.00000 0.02795 0.03143 0.74316 D6 -2.45061 -0.00046 0.00000 -0.11363 -0.11975 -2.57036 D7 3.10986 -0.00010 0.00000 -0.06388 -0.05985 3.05001 D8 -0.02508 -0.00009 0.00000 -0.02052 -0.01645 -0.04153 D9 -0.01159 -0.00001 0.00000 0.07024 0.06617 0.05458 D10 3.13666 0.00000 0.00000 0.11360 0.10957 -3.03696 D11 0.02168 0.00004 0.00000 0.04691 0.03692 0.05860 D12 -3.14016 -0.00005 0.00000 -0.08642 -0.07643 3.06660 D13 -3.12548 -0.00004 0.00000 0.00976 0.00975 -3.11573 D14 0.01776 -0.00005 0.00000 0.01238 0.01233 0.03010 D15 0.00951 -0.00005 0.00000 -0.03324 -0.03319 -0.02368 D16 -3.13043 -0.00006 0.00000 -0.03061 -0.03061 3.12215 D17 -3.14074 -0.00001 0.00000 0.01404 0.01420 -3.12654 D18 0.00188 -0.00001 0.00000 0.03778 0.03792 0.03980 D19 -0.00074 0.00000 0.00000 0.01137 0.01139 0.01065 D20 -3.14130 -0.00000 0.00000 0.03512 0.03511 -3.10619 D21 3.14011 0.00001 0.00000 -0.00960 -0.00949 3.13062 D22 -0.00044 0.00001 0.00000 -0.01472 -0.01457 -0.01501 D23 0.00026 -0.00000 0.00000 -0.00689 -0.00692 -0.00666 D24 -3.14029 -0.00000 0.00000 -0.01201 -0.01201 3.13089 D25 0.00066 -0.00000 0.00000 -0.00311 -0.00303 -0.00237 D26 -3.14115 0.00000 0.00000 0.00540 0.00546 -3.13570 D27 3.14123 0.00000 0.00000 -0.02671 -0.02663 3.11460 D28 -0.00058 0.00001 0.00000 -0.01820 -0.01815 -0.01873 D29 -0.00012 0.00000 0.00000 -0.00942 -0.00939 -0.00951 D30 3.14112 0.00000 0.00000 0.00198 0.00198 -3.14009 D31 -3.14149 -0.00000 0.00000 -0.01799 -0.01792 3.12377 D32 -0.00026 0.00000 0.00000 -0.00660 -0.00655 -0.00680 D33 -0.00037 0.00000 0.00000 0.01401 0.01401 0.01365 D34 3.14116 -0.00000 0.00000 0.01445 0.01446 -3.12757 D35 3.14159 -0.00000 0.00000 0.00262 0.00264 -3.13896 D36 -0.00007 -0.00001 0.00000 0.00306 0.00309 0.00301 D37 0.00029 0.00000 0.00000 -0.00581 -0.00583 -0.00554 D38 3.14086 0.00000 0.00000 -0.00083 -0.00075 3.14011 D39 -3.14123 0.00000 0.00000 -0.00624 -0.00627 3.13568 D40 -0.00067 0.00000 0.00000 -0.00126 -0.00119 -0.00185 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 1.052070 0.001800 NO RMS Displacement 0.295605 0.001200 NO Predicted change in Energy=-3.369702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263522 -0.020291 -0.016263 2 6 0 0.165671 -0.071957 1.519155 3 7 0 1.362560 -0.063202 2.087523 4 6 0 1.636849 -0.008568 3.481839 5 6 0 2.957330 0.025162 3.935974 6 6 0 3.202463 0.060134 5.302619 7 6 0 2.132978 0.063910 6.195483 8 6 0 0.824371 0.044179 5.717095 9 6 0 0.566021 0.004306 4.352449 10 1 0 -0.457046 -0.012664 3.972794 11 1 0 -0.008315 0.060195 6.408885 12 1 0 2.318573 0.092509 7.261462 13 1 0 4.220960 0.092022 5.667972 14 1 0 3.784213 0.047292 3.232526 15 1 0 2.159830 -0.053814 1.480099 16 8 0 -0.655902 0.048090 2.511308 17 1 0 -1.550947 0.116809 2.153214 18 1 0 -1.310786 -0.311647 -0.322296 19 1 0 -0.128125 1.076844 -0.465141 20 1 0 0.372914 -0.681127 -0.681867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.595112 0.000000 3 N 2.659304 1.325014 0.000000 4 C 3.980987 2.453673 1.422088 0.000000 5 C 5.098640 3.693752 2.442922 1.396798 0.000000 6 C 6.349017 4.853262 3.706386 2.402313 1.388896 7 C 6.658535 5.075116 4.181511 2.759577 2.405502 8 C 5.836014 4.250891 3.670827 2.378923 2.778897 9 C 4.446840 2.862455 2.401858 1.380146 2.427395 10 H 3.993756 2.532121 2.620642 2.150686 3.414784 11 H 6.430718 4.894609 4.535273 3.358407 3.861550 12 H 7.723031 6.134829 5.263824 3.841942 3.386947 13 H 7.241113 5.803873 4.584120 3.386285 2.145006 14 H 5.190699 4.005460 2.680978 2.162510 1.085847 15 H 2.848308 1.994624 1.002344 2.069425 2.583325 16 O 2.558760 1.293740 2.065471 2.490351 3.884024 17 H 2.526438 1.839685 2.919802 3.455866 4.848834 18 H 1.129295 2.372408 3.607732 4.822018 6.038470 19 H 1.193118 2.311599 3.168271 4.457791 5.476849 20 H 1.133484 2.293150 3.005121 4.402989 5.338774 6 7 8 9 10 6 C 0.000000 7 C 1.393206 0.000000 8 C 2.413995 1.393448 0.000000 9 C 2.802993 2.419852 1.389459 0.000000 10 H 3.894322 3.413859 2.165143 1.091371 0.000000 11 H 3.396016 2.151904 1.082680 2.135864 2.478146 12 H 2.149273 1.082392 2.149429 3.397290 4.304702 13 H 1.082513 2.153771 3.397281 3.885470 4.976779 14 H 2.150321 3.392045 3.864422 3.407761 4.305795 15 H 3.963802 4.716930 4.443557 3.285423 3.614314 16 O 4.762200 4.620741 3.531047 2.210161 1.476203 17 H 5.702357 5.469373 4.283533 3.054642 2.127029 18 H 7.221309 7.381192 6.415587 5.047323 4.389313 19 H 6.737475 7.106514 6.339850 4.984110 4.581537 20 H 6.661073 7.137987 6.455742 5.084432 4.775097 11 12 13 14 15 11 H 0.000000 12 H 2.478375 0.000000 13 H 4.293802 2.481589 0.000000 14 H 4.946988 4.287478 2.474701 0.000000 15 H 5.385795 5.785393 4.669883 2.391620 0.000000 16 O 3.951028 5.604769 5.809496 4.498309 3.000355 17 H 4.526991 6.408430 6.757888 5.443683 3.775191 18 H 6.866113 8.417183 8.163729 6.222911 3.919220 19 H 6.949832 8.164290 7.582842 5.480795 3.208907 20 H 7.139584 8.214656 7.464963 5.243094 2.874141 16 17 18 19 20 16 O 0.000000 17 H 0.966467 0.000000 18 H 2.930460 2.523768 0.000000 19 H 3.193139 3.130795 1.829481 0.000000 20 H 3.433160 3.517901 1.760866 1.840781 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.642276 -0.344248 0.017070 2 6 0 2.082667 -0.018256 -0.058635 3 7 0 1.026483 -0.818316 -0.052108 4 6 0 -0.337847 -0.418426 -0.020062 5 6 0 -1.349957 -1.380457 0.014224 6 6 0 -2.676047 -0.967718 0.026906 7 6 0 -2.975331 0.392834 0.008215 8 6 0 -1.947350 1.333345 -0.011575 9 6 0 -0.616878 0.933187 -0.029277 10 1 0 0.191829 1.665851 -0.046194 11 1 0 -2.177531 2.391273 -0.012994 12 1 0 -4.007108 0.719764 0.019392 13 1 0 -3.470145 -1.702711 0.058959 14 1 0 -1.107234 -2.438083 0.053949 15 1 0 1.197813 -1.805589 -0.026989 16 8 0 1.579542 1.169657 0.038787 17 1 0 2.309028 1.799831 0.107990 18 1 0 4.400251 0.440041 -0.275628 19 1 0 3.964411 -0.656162 1.122723 20 1 0 3.947771 -1.224828 -0.627939 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8550737 0.8081586 0.6714734 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 506.0114171473 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 1.61D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 0.002083 0.000485 -0.002725 Ang= 0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -440.668529642 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021694812 0.021181427 -0.019705556 2 6 0.026672289 0.011108909 -0.014298872 3 7 0.010367508 -0.004065248 -0.039868058 4 6 -0.003974653 -0.000209009 -0.007712351 5 6 0.004810330 0.001169548 -0.001914579 6 6 -0.001753514 0.000154164 -0.005641418 7 6 -0.004681550 0.000695790 0.001432044 8 6 0.008806515 -0.000587910 0.003869833 9 6 -0.008377212 -0.000706193 0.054356310 10 1 0.033289807 -0.002208344 0.052768461 11 1 0.000498604 -0.000254315 0.000385909 12 1 0.000536434 0.000008705 0.000259510 13 1 -0.000112485 -0.000242253 -0.000834931 14 1 -0.000706879 -0.001334600 0.000375776 15 1 0.009395617 -0.003121879 -0.006663713 16 8 -0.092010537 0.002479372 -0.091964249 17 1 -0.011886489 -0.000233349 0.002919974 18 1 0.016275573 0.003839757 0.025437935 19 1 -0.002414525 -0.041038273 0.025320309 20 1 -0.006429645 0.013363701 0.021477666 ------------------------------------------------------------------- Cartesian Forces: Max 0.092010537 RMS 0.023239283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.271258788 RMS 0.057276592 Search for a local minimum. Step number 4 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.01235 0.01879 0.02062 0.02137 Eigenvalues --- 0.02189 0.02193 0.02206 0.02215 0.02220 Eigenvalues --- 0.02230 0.02248 0.02819 0.02903 0.03554 Eigenvalues --- 0.06004 0.06893 0.11375 0.15952 0.15991 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16097 0.20876 0.21999 0.22002 Eigenvalues --- 0.23335 0.24133 0.24783 0.28998 0.31199 Eigenvalues --- 0.31798 0.33584 0.35369 0.35701 0.35706 Eigenvalues --- 0.35731 0.36207 0.39522 0.42155 0.42854 Eigenvalues --- 0.45172 0.46482 0.46726 0.47225 0.47884 Eigenvalues --- 0.53617 0.62760 0.64575 1.58201 RFO step: Lambda=-9.61035531D-04 EMin= 1.85470312D-04 Quartic linear search produced a step of -0.99603. Iteration 1 RMS(Cart)= 0.28779225 RMS(Int)= 0.05121513 Iteration 2 RMS(Cart)= 0.07974724 RMS(Int)= 0.00589034 Iteration 3 RMS(Cart)= 0.00702701 RMS(Int)= 0.00081318 Iteration 4 RMS(Cart)= 0.00006799 RMS(Int)= 0.00081178 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00081178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01433 -0.05849 -0.19148 -0.00365 -0.19514 2.81919 R2 2.13406 -0.02298 -0.07539 0.00951 -0.06587 2.06818 R3 2.25467 -0.04754 -0.18779 0.00884 -0.17894 2.07572 R4 2.14197 -0.02401 -0.08184 0.00328 -0.07856 2.06342 R5 2.50391 0.06517 -0.03857 -0.00062 -0.03919 2.46472 R6 2.44481 -0.00210 0.03197 0.00042 0.03239 2.47720 R7 2.68736 0.10078 0.02299 -0.00034 0.02264 2.71000 R8 1.89415 0.01148 0.02226 -0.00090 0.02137 1.91552 R9 2.63957 0.01414 0.00008 0.00014 0.00024 2.63981 R10 2.60810 0.06394 0.02787 -0.00052 0.02735 2.63545 R11 2.62463 -0.00805 -0.00692 0.00006 -0.00684 2.61779 R12 2.05195 -0.00081 -0.00118 -0.00000 -0.00119 2.05077 R13 2.63278 -0.01588 -0.00306 0.00001 -0.00306 2.62972 R14 2.04565 -0.00040 -0.00062 0.00000 -0.00062 2.04504 R15 2.63323 -0.01775 -0.00509 0.00024 -0.00488 2.62836 R16 2.04543 0.00035 0.00008 0.00001 0.00010 2.04552 R17 2.62570 0.00797 -0.00013 -0.00013 -0.00027 2.62542 R18 2.04597 -0.00014 -0.00052 -0.00002 -0.00054 2.04543 R19 2.06239 -0.04953 -0.02693 0.00053 -0.02640 2.03599 R20 1.82636 0.00991 0.00448 0.00011 0.00459 1.83095 A1 2.09673 -0.02340 -0.16016 -0.01782 -0.17885 1.91788 A2 1.94056 -0.00525 -0.02430 -0.01118 -0.03667 1.90389 A3 1.97717 -0.00553 -0.03833 0.01250 -0.02551 1.95166 A4 1.81371 0.01489 0.07533 0.00191 0.07481 1.88851 A5 1.78355 0.01771 0.10621 0.00890 0.11570 1.89925 A6 1.82499 0.00762 0.06699 0.00954 0.07655 1.90155 A7 2.28595 -0.12161 -0.17938 0.00969 -0.17133 2.11463 A8 2.17040 -0.09955 -0.05568 -0.00736 -0.06466 2.10574 A9 1.81735 0.22040 0.24433 0.00268 0.24530 2.06264 A10 2.20813 0.27126 0.11766 0.00077 0.11819 2.32632 A11 2.04722 -0.13542 -0.05906 -0.00022 -0.05952 1.98770 A12 2.02683 -0.13547 -0.05762 0.00016 -0.05771 1.96912 A13 2.09676 -0.16140 -0.09136 -0.00037 -0.09175 2.00501 A14 2.05918 0.22097 0.10792 0.00017 0.10807 2.16725 A15 2.12724 -0.05957 -0.01656 0.00022 -0.01632 2.11092 A16 2.07988 0.03608 0.00970 0.00003 0.00965 2.08953 A17 2.10571 -0.01824 -0.00370 0.00031 -0.00353 2.10218 A18 2.09733 -0.01783 -0.00574 -0.00004 -0.00593 2.09139 A19 2.08885 0.00600 0.00366 -0.00026 0.00341 2.09226 A20 2.09312 -0.00377 -0.00503 0.00008 -0.00498 2.08814 A21 2.10119 -0.00223 0.00140 0.00021 0.00159 2.10278 A22 2.09537 -0.00799 -0.00172 0.00015 -0.00160 2.09378 A23 2.09393 0.00351 0.00081 -0.00005 0.00076 2.09469 A24 2.09383 0.00449 0.00096 -0.00007 0.00088 2.09471 A25 2.10854 0.01409 0.00283 -0.00000 0.00280 2.11134 A26 2.09751 -0.00767 -0.00223 -0.00004 -0.00226 2.09526 A27 2.07713 -0.00642 -0.00060 0.00005 -0.00054 2.07659 A28 2.06638 0.01142 0.00219 -0.00005 0.00212 2.06851 A29 2.10335 0.03329 0.02168 0.00057 0.02226 2.12561 A30 2.11344 -0.04470 -0.02387 -0.00052 -0.02438 2.08906 A31 1.88658 0.01285 0.06927 0.00216 0.07143 1.95801 D1 2.85564 -0.00581 -0.04057 -0.37884 -0.41893 2.43672 D2 -0.45788 0.00720 0.11001 -0.33364 -0.22661 -0.68449 D3 -1.30608 -0.00859 -0.07459 -0.40087 -0.47272 -1.77880 D4 1.66358 0.00442 0.07600 -0.35567 -0.28040 1.38318 D5 0.74316 -0.00614 -0.03130 -0.38815 -0.41749 0.32567 D6 -2.57036 0.00687 0.11928 -0.34295 -0.22517 -2.79553 D7 3.05001 0.00342 0.05961 0.00452 0.06565 3.11566 D8 -0.04153 -0.00091 0.01638 -0.01336 0.00457 -0.03696 D9 0.05458 0.01057 -0.06591 -0.03296 -0.10041 -0.04583 D10 -3.03696 0.00625 -0.10914 -0.05084 -0.16150 3.08473 D11 0.05860 0.00707 -0.03677 -0.01202 -0.05102 0.00758 D12 3.06660 -0.00452 0.07612 0.02400 0.10236 -3.11422 D13 -3.11573 0.00280 -0.00971 -0.02910 -0.03879 3.12866 D14 0.03010 0.00533 -0.01228 -0.03474 -0.04707 -0.01697 D15 -0.02368 0.00691 0.03306 -0.01140 0.02169 -0.00199 D16 3.12215 0.00944 0.03049 -0.01705 0.01342 3.13557 D17 -3.12654 0.00037 -0.01414 -0.01003 -0.02384 3.13280 D18 0.03980 0.00011 -0.03777 -0.02409 -0.06158 -0.02178 D19 0.01065 -0.00158 -0.01135 -0.00416 -0.01554 -0.00489 D20 -3.10619 -0.00184 -0.03497 -0.01822 -0.05328 3.12371 D21 3.13062 -0.00148 0.00945 0.00811 0.01783 -3.13474 D22 -0.01501 0.00026 0.01451 0.01011 0.02485 0.00984 D23 -0.00666 0.00134 0.00690 0.00236 0.00924 0.00257 D24 3.13089 0.00308 0.01196 0.00436 0.01627 -3.13603 D25 -0.00237 0.00040 0.00302 0.00040 0.00349 0.00112 D26 -3.13570 0.00007 -0.00543 -0.00249 -0.00790 3.13959 D27 3.11460 0.00065 0.02653 0.01439 0.04103 -3.12756 D28 -0.01873 0.00033 0.01807 0.01151 0.02964 0.01091 D29 -0.00951 0.00048 0.00936 0.00503 0.01437 0.00486 D30 -3.14009 -0.00033 -0.00197 0.00105 -0.00095 -3.14104 D31 3.12377 0.00081 0.01785 0.00792 0.02582 -3.13359 D32 -0.00680 -0.00000 0.00652 0.00395 0.01051 0.00370 D33 0.01365 -0.00079 -0.01396 -0.00691 -0.02089 -0.00724 D34 -3.12757 -0.00119 -0.01440 -0.00760 -0.02198 3.13364 D35 -3.13896 0.00002 -0.00263 -0.00293 -0.00558 3.13865 D36 0.00301 -0.00038 -0.00307 -0.00362 -0.00666 -0.00365 D37 -0.00554 0.00002 0.00581 0.00320 0.00904 0.00350 D38 3.14011 -0.00192 0.00074 0.00118 0.00205 -3.14103 D39 3.13568 0.00042 0.00625 0.00388 0.01011 -3.13740 D40 -0.00185 -0.00152 0.00118 0.00186 0.00312 0.00127 Item Value Threshold Converged? Maximum Force 0.271259 0.000450 NO RMS Force 0.057277 0.000300 NO Maximum Displacement 1.089800 0.001800 NO RMS Displacement 0.326879 0.001200 NO Predicted change in Energy=-2.325334D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002051 0.017716 -0.000816 2 6 0 0.011229 0.015170 1.490973 3 7 0 1.133172 -0.003047 2.155836 4 6 0 1.447518 0.017014 3.554886 5 6 0 2.811711 -0.032151 3.851468 6 6 0 3.228728 -0.007579 5.172254 7 6 0 2.287861 0.064485 6.195040 8 6 0 0.931565 0.105814 5.889647 9 6 0 0.494675 0.084877 4.570981 10 1 0 -0.560909 0.118265 4.357870 11 1 0 0.198291 0.154432 6.684331 12 1 0 2.611232 0.084335 7.227861 13 1 0 4.285791 -0.047605 5.400605 14 1 0 3.545486 -0.101550 3.054938 15 1 0 1.957827 -0.049001 1.568196 16 8 0 -1.110506 0.008280 2.169254 17 1 0 -1.887747 -0.001455 1.590842 18 1 0 -0.799361 -0.636425 -0.367131 19 1 0 -0.204034 1.037163 -0.356438 20 1 0 0.949611 -0.320556 -0.415769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491850 0.000000 3 N 2.437275 1.304274 0.000000 4 C 3.839826 2.514491 1.434070 0.000000 5 C 4.770726 3.662905 2.386107 1.396925 0.000000 6 C 6.099117 4.889238 3.672894 2.406074 1.385274 7 C 6.605642 5.226253 4.201551 2.771072 2.403349 8 C 5.964642 4.494838 3.740835 2.392739 2.776357 9 C 4.599192 3.118497 2.499667 1.394619 2.429001 10 H 4.395517 2.925246 2.780931 2.165366 3.413741 11 H 6.689545 5.198591 4.626669 3.372369 3.858742 12 H 7.686836 6.298943 5.283723 3.853506 3.384345 13 H 6.896753 5.793189 4.524325 3.386244 2.138452 14 H 4.683682 3.866598 2.576304 2.159971 1.085220 15 H 2.511448 1.949186 1.013651 2.052246 2.437772 16 O 2.436794 1.310878 2.243747 2.909216 4.267934 17 H 2.467710 1.901673 3.073301 3.870634 5.215005 18 H 1.094436 2.129362 3.240558 4.567019 5.585835 19 H 1.098424 2.122200 3.030128 4.366552 5.286266 20 H 1.091914 2.151497 2.597626 4.015965 4.664751 6 7 8 9 10 6 C 0.000000 7 C 1.391587 0.000000 8 C 2.409247 1.390867 0.000000 9 C 2.800915 2.419400 1.389314 0.000000 10 H 3.878196 3.390218 2.138685 1.077399 0.000000 11 H 3.390601 2.147976 1.082393 2.135165 2.447471 12 H 2.148318 1.082443 2.147687 3.396885 4.277906 13 H 1.082187 2.153002 3.393160 3.883090 4.960374 14 H 2.142941 3.386654 3.861497 3.411830 4.313749 15 H 3.821799 4.639988 4.444336 3.342971 3.762218 16 O 5.277046 5.268681 4.245102 2.889769 2.259246 17 H 6.245388 6.216003 5.141960 3.816362 3.071038 18 H 6.877916 7.285897 6.534087 5.155555 4.790829 19 H 6.591037 7.076545 6.416430 5.067000 4.816267 20 H 6.043040 6.755884 6.319841 5.023845 5.026118 11 12 13 14 15 11 H 0.000000 12 H 2.474393 0.000000 13 H 4.289106 2.482020 0.000000 14 H 4.943858 4.280265 2.460308 0.000000 15 H 5.414073 5.698818 4.484058 2.175736 0.000000 16 O 4.703214 6.280654 6.290053 4.740755 3.127174 17 H 5.506313 7.212777 7.254585 5.627932 3.845935 18 H 7.165464 8.356766 7.711825 5.556468 3.419450 19 H 7.107285 8.145869 7.380974 5.195483 3.091538 20 H 7.155524 7.832624 6.710798 4.339624 2.241954 16 17 18 19 20 16 O 0.000000 17 H 0.968896 0.000000 18 H 2.635470 2.328397 0.000000 19 H 2.873919 2.775881 1.776352 0.000000 20 H 3.321831 3.489831 1.777932 1.782643 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.460805 -0.663556 0.035800 2 6 0 2.139625 0.028493 0.001597 3 7 0 1.023856 -0.646924 -0.000443 4 6 0 -0.357898 -0.263112 -0.001895 5 6 0 -1.263263 -1.326772 -0.020389 6 6 0 -2.624547 -1.070191 -0.012867 7 6 0 -3.082183 0.243765 0.011677 8 6 0 -2.172734 1.296043 0.022743 9 6 0 -0.803956 1.058095 0.018270 10 1 0 -0.117811 1.888701 0.027576 11 1 0 -2.527205 2.318682 0.034384 12 1 0 -4.145389 0.446828 0.018120 13 1 0 -3.324783 -1.895137 -0.029095 14 1 0 -0.907274 -2.351432 -0.052744 15 1 0 1.152660 -1.652298 -0.011386 16 8 0 2.071547 1.336573 -0.050277 17 1 0 2.948498 1.748128 -0.068676 18 1 0 4.164220 -0.156192 -0.631717 19 1 0 3.863422 -0.618675 1.056790 20 1 0 3.379202 -1.709308 -0.267546 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6376312 0.7713507 0.6391155 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.5558141105 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 1.99D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999978 0.006607 -0.000727 0.000264 Ang= 0.76 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999984 0.004822 -0.000552 0.002955 Ang= 0.65 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) = -440.751359753 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001000307 0.001623116 0.000155063 2 6 0.001414165 -0.005570336 -0.000960869 3 7 0.000143420 0.000004140 0.000118864 4 6 0.000013717 -0.000037149 -0.000165542 5 6 0.000003861 -0.000720642 0.000089127 6 6 -0.000053132 -0.000086616 -0.000088634 7 6 -0.000072290 -0.000216966 0.000006645 8 6 0.000061899 0.000151527 0.000068041 9 6 -0.000334267 -0.000016663 0.000203730 10 1 0.000183492 0.000147727 -0.000064183 11 1 0.000011423 0.000155015 0.000005262 12 1 -0.000005137 -0.000025333 0.000002056 13 1 -0.000005695 0.000085483 0.000003644 14 1 0.000009393 0.000657139 -0.000038925 15 1 0.000073468 0.001309512 -0.000055086 16 8 -0.000583533 0.002420115 0.000465483 17 1 -0.000116743 0.000466791 -0.000183382 18 1 0.001690087 0.000664273 -0.000007170 19 1 0.000460922 -0.002347959 -0.000009094 20 1 -0.001894743 0.001336826 0.000454968 ------------------------------------------------------------------- Cartesian Forces: Max 0.005570336 RMS 0.001016469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002260757 RMS 0.000548522 Search for a local minimum. Step number 5 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 DE= -7.95D-04 DEPred=-2.33D-02 R= 3.42D-02 Trust test= 3.42D-02 RLast= 9.06D-01 DXMaxT set to 1.96D-01 ITU= -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.01236 0.01875 0.02076 0.02139 Eigenvalues --- 0.02188 0.02193 0.02206 0.02214 0.02220 Eigenvalues --- 0.02230 0.02248 0.02814 0.02905 0.04076 Eigenvalues --- 0.07207 0.07581 0.11217 0.15930 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16088 0.16186 0.21438 0.22000 0.22003 Eigenvalues --- 0.23324 0.24127 0.24931 0.29703 0.31291 Eigenvalues --- 0.31810 0.35369 0.35701 0.35706 0.35731 Eigenvalues --- 0.36144 0.38022 0.39663 0.42213 0.42838 Eigenvalues --- 0.45172 0.46501 0.46732 0.47228 0.47884 Eigenvalues --- 0.53630 0.62766 0.64698 1.57155 RFO step: Lambda=-3.53286562D-04 EMin= 3.36151935D-04 Quartic linear search produced a step of 0.34993. Iteration 1 RMS(Cart)= 0.07210718 RMS(Int)= 0.01792363 Iteration 2 RMS(Cart)= 0.02318901 RMS(Int)= 0.00068044 Iteration 3 RMS(Cart)= 0.00071752 RMS(Int)= 0.00002773 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00002773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81919 -0.00059 -0.00101 0.00063 -0.00038 2.81881 R2 2.06818 -0.00163 0.00343 0.00251 0.00595 2.07413 R3 2.07572 -0.00226 0.00336 0.00216 0.00551 2.08124 R4 2.06342 -0.00224 0.00126 -0.00137 -0.00011 2.06331 R5 2.46472 0.00005 -0.00016 0.00141 0.00125 2.46597 R6 2.47720 0.00073 0.00010 0.00034 0.00044 2.47764 R7 2.71000 -0.00002 -0.00015 -0.00009 -0.00024 2.70976 R8 1.91552 0.00003 -0.00034 -0.00079 -0.00114 1.91438 R9 2.63981 -0.00005 0.00006 0.00004 0.00009 2.63990 R10 2.63545 0.00023 -0.00022 -0.00004 -0.00026 2.63519 R11 2.61779 -0.00005 0.00004 0.00004 0.00008 2.61786 R12 2.05077 -0.00001 0.00000 0.00000 0.00000 2.05077 R13 2.62972 0.00005 0.00001 0.00007 0.00007 2.62979 R14 2.04504 -0.00001 0.00000 -0.00001 -0.00001 2.04503 R15 2.62836 -0.00006 0.00008 -0.00004 0.00004 2.62840 R16 2.04552 -0.00000 0.00001 0.00001 0.00001 2.04553 R17 2.62542 0.00003 -0.00005 0.00009 0.00004 2.62546 R18 2.04543 0.00000 -0.00001 0.00001 0.00000 2.04543 R19 2.03599 -0.00016 0.00022 -0.00000 0.00022 2.03621 R20 1.83095 0.00020 0.00003 0.00036 0.00039 1.83134 A1 1.91788 0.00069 -0.00631 -0.00330 -0.00966 1.90822 A2 1.90389 0.00094 -0.00429 0.00123 -0.00313 1.90076 A3 1.95166 0.00018 0.00454 0.00510 0.00966 1.96132 A4 1.88851 -0.00047 -0.00029 -0.00201 -0.00244 1.88607 A5 1.89925 -0.00052 0.00317 0.00041 0.00362 1.90287 A6 1.90155 -0.00085 0.00325 -0.00165 0.00160 1.90314 A7 2.11463 0.00070 0.00307 0.00760 0.01058 2.12521 A8 2.10574 -0.00059 -0.00306 -0.00598 -0.00913 2.09661 A9 2.06264 -0.00009 -0.00000 -0.00124 -0.00134 2.06130 A10 2.32632 -0.00046 0.00002 -0.00013 -0.00012 2.32619 A11 1.98770 0.00023 -0.00008 0.00004 -0.00006 1.98764 A12 1.96912 0.00023 0.00005 0.00014 0.00018 1.96930 A13 2.00501 0.00009 -0.00001 -0.00013 -0.00015 2.00486 A14 2.16725 -0.00008 -0.00010 0.00037 0.00026 2.16750 A15 2.11092 -0.00001 0.00011 -0.00025 -0.00014 2.11079 A16 2.08953 -0.00004 -0.00003 0.00009 0.00006 2.08959 A17 2.10218 -0.00001 0.00006 -0.00016 -0.00011 2.10207 A18 2.09139 0.00004 -0.00006 0.00008 0.00000 2.09140 A19 2.09226 0.00006 -0.00009 0.00006 -0.00003 2.09222 A20 2.08814 -0.00002 0.00003 -0.00001 0.00002 2.08816 A21 2.10278 -0.00004 0.00006 -0.00004 0.00002 2.10280 A22 2.09378 0.00003 0.00005 -0.00005 -0.00001 2.09377 A23 2.09469 -0.00001 -0.00002 0.00005 0.00003 2.09472 A24 2.09471 -0.00002 -0.00003 0.00001 -0.00002 2.09469 A25 2.11134 -0.00005 -0.00002 -0.00010 -0.00012 2.11122 A26 2.09526 0.00001 -0.00001 -0.00005 -0.00005 2.09520 A27 2.07659 0.00004 0.00002 0.00015 0.00017 2.07676 A28 2.06851 0.00000 -0.00003 0.00027 0.00024 2.06875 A29 2.12561 -0.00010 0.00017 0.00009 0.00027 2.12588 A30 2.08906 0.00009 -0.00015 -0.00036 -0.00050 2.08856 A31 1.95801 -0.00014 0.00066 0.00005 0.00070 1.95871 D1 2.43672 0.00018 -0.13234 -0.12028 -0.25268 2.18403 D2 -0.68449 -0.00125 -0.11794 -0.14250 -0.26052 -0.94501 D3 -1.77880 0.00058 -0.13921 -0.12394 -0.26309 -2.04189 D4 1.38318 -0.00086 -0.12482 -0.14616 -0.27093 1.11226 D5 0.32567 0.00025 -0.13509 -0.12192 -0.25700 0.06867 D6 -2.79553 -0.00118 -0.12070 -0.14414 -0.26483 -3.06036 D7 3.11566 -0.00036 0.00203 -0.00460 -0.00255 3.11311 D8 -0.03696 0.00011 -0.00416 0.00100 -0.00314 -0.04010 D9 -0.04583 0.00103 -0.01198 0.01703 0.00504 -0.04079 D10 3.08473 0.00151 -0.01817 0.02263 0.00445 3.08918 D11 0.00758 0.00030 -0.00494 0.00193 -0.00299 0.00459 D12 -3.11422 -0.00110 0.00908 -0.01974 -0.01068 -3.12491 D13 3.12866 0.00014 -0.01016 -0.00527 -0.01543 3.11323 D14 -0.01697 0.00012 -0.01215 -0.00829 -0.02044 -0.03741 D15 -0.00199 -0.00033 -0.00402 -0.01082 -0.01485 -0.01683 D16 3.13557 -0.00035 -0.00601 -0.01384 -0.01986 3.11571 D17 3.13280 0.00010 -0.00337 -0.00166 -0.00503 3.12777 D18 -0.02178 0.00034 -0.00828 -0.00086 -0.00914 -0.03092 D19 -0.00489 0.00012 -0.00145 0.00126 -0.00020 -0.00509 D20 3.12371 0.00036 -0.00636 0.00206 -0.00430 3.11940 D21 -3.13474 -0.00004 0.00292 0.00320 0.00612 -3.12862 D22 0.00984 -0.00013 0.00360 0.00139 0.00499 0.01483 D23 0.00257 -0.00005 0.00081 0.00001 0.00082 0.00339 D24 -3.13603 -0.00014 0.00149 -0.00180 -0.00031 -3.13634 D25 0.00112 -0.00004 0.00016 -0.00105 -0.00089 0.00023 D26 3.13959 0.00006 -0.00085 0.00085 -0.00000 3.13959 D27 -3.12756 -0.00028 0.00504 -0.00185 0.00319 -3.12437 D28 0.01091 -0.00018 0.00402 0.00006 0.00408 0.01499 D29 0.00486 -0.00009 0.00174 -0.00039 0.00135 0.00621 D30 -3.14104 0.00005 0.00036 0.00195 0.00231 -3.13873 D31 -3.13359 -0.00020 0.00276 -0.00231 0.00045 -3.13314 D32 0.00370 -0.00006 0.00139 0.00003 0.00141 0.00512 D33 -0.00724 0.00016 -0.00241 0.00169 -0.00072 -0.00796 D34 3.13364 0.00016 -0.00263 0.00121 -0.00143 3.13222 D35 3.13865 0.00002 -0.00103 -0.00065 -0.00168 3.13697 D36 -0.00365 0.00002 -0.00125 -0.00114 -0.00239 -0.00604 D37 0.00350 -0.00009 0.00112 -0.00148 -0.00036 0.00314 D38 -3.14103 0.00000 0.00045 0.00029 0.00075 -3.14028 D39 -3.13740 -0.00009 0.00134 -0.00100 0.00034 -3.13706 D40 0.00127 -0.00000 0.00068 0.00077 0.00144 0.00271 Item Value Threshold Converged? Maximum Force 0.002261 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.490849 0.001800 NO RMS Displacement 0.092685 0.001200 NO Predicted change in Energy=-4.669630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005426 0.023796 -0.003638 2 6 0 0.019809 0.018513 1.487788 3 7 0 1.140476 -0.008228 2.155808 4 6 0 1.451273 0.010241 3.555541 5 6 0 2.813233 -0.069126 3.856048 6 6 0 3.227710 -0.042811 5.177642 7 6 0 2.286526 0.062112 6.197342 8 6 0 0.932277 0.132827 5.888170 9 6 0 0.498183 0.109868 4.568592 10 1 0 -0.555969 0.167078 4.352882 11 1 0 0.198556 0.205698 6.680586 12 1 0 2.607995 0.085558 7.230689 13 1 0 4.282966 -0.106254 5.409001 14 1 0 3.546630 -0.167123 3.062177 15 1 0 1.965656 -0.061648 1.570580 16 8 0 -1.102847 0.026791 2.164980 17 1 0 -1.880072 0.031952 1.586143 18 1 0 -0.626006 -0.808627 -0.359504 19 1 0 -0.463780 0.963627 -0.349449 20 1 0 0.992903 -0.066064 -0.436552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491649 0.000000 3 N 2.444857 1.304937 0.000000 4 C 3.845766 2.514908 1.433942 0.000000 5 C 4.780236 3.663271 2.385926 1.396975 0.000000 6 C 6.107641 4.889725 3.672768 2.406191 1.385314 7 C 6.611102 5.226835 4.201473 2.771183 2.403394 8 C 5.966958 4.495445 3.740825 2.392811 2.776383 9 C 4.600687 3.119061 2.499603 1.394482 2.428830 10 H 4.393506 2.926150 2.781329 2.165496 3.413819 11 H 6.689810 5.199244 4.626726 3.372449 3.858767 12 H 7.692156 6.299532 5.283637 3.853620 3.384413 13 H 6.906800 5.793616 4.524171 3.386351 2.138494 14 H 4.696038 3.866733 2.576107 2.159950 1.085221 15 H 2.524010 1.949256 1.013048 2.051786 2.437582 16 O 2.430483 1.311112 2.243615 2.908172 4.266685 17 H 2.458001 1.902473 3.074060 3.869995 5.214384 18 H 1.097582 2.124553 3.176144 4.507018 5.490547 19 H 1.101342 2.121918 3.129608 4.452563 5.430616 20 H 1.091856 2.158043 2.597201 4.019046 4.662620 6 7 8 9 10 6 C 0.000000 7 C 1.391626 0.000000 8 C 2.409296 1.390891 0.000000 9 C 2.800816 2.419355 1.389335 0.000000 10 H 3.878209 3.390107 2.138495 1.077515 0.000000 11 H 3.390630 2.147967 1.082396 2.135294 2.447244 12 H 2.148377 1.082449 2.147701 3.396860 4.277742 13 H 1.082182 2.153045 3.393210 3.882986 4.960382 14 H 2.142978 3.386690 3.861482 3.411603 4.313806 15 H 3.821522 4.639526 4.443791 3.342300 3.761929 16 O 5.275861 5.267736 4.244423 2.889213 2.259574 17 H 6.244509 6.214870 5.140713 3.815386 3.070237 18 H 6.789520 7.227258 6.507535 5.137467 4.812846 19 H 6.722257 7.158029 6.445703 5.083444 4.770210 20 H 6.042688 6.760062 6.328139 5.032610 5.039051 11 12 13 14 15 11 H 0.000000 12 H 2.474357 0.000000 13 H 4.289132 2.482110 0.000000 14 H 4.943832 4.280347 2.460382 0.000000 15 H 5.413528 5.698342 4.483904 2.176113 0.000000 16 O 4.702804 6.279746 6.288749 4.739220 3.126794 17 H 5.504928 7.211554 7.253716 5.627380 3.846898 18 H 7.160421 8.298756 7.607035 5.434181 3.316611 19 H 7.101728 8.225891 7.538964 5.385273 3.261879 20 H 7.166484 7.836969 6.707952 4.332763 2.230436 16 17 18 19 20 16 O 0.000000 17 H 0.969101 0.000000 18 H 2.701540 2.462681 0.000000 19 H 2.758336 2.573017 1.779691 0.000000 20 H 3.341969 3.514952 1.782751 1.785994 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.466140 -0.657176 0.044797 2 6 0 2.139205 0.022602 -0.001730 3 7 0 1.021619 -0.651058 0.004774 4 6 0 -0.359249 -0.264604 -0.002124 5 6 0 -1.266447 -1.326648 -0.026472 6 6 0 -2.627349 -1.067851 -0.018483 7 6 0 -3.082800 0.246748 0.013430 8 6 0 -2.171572 1.297450 0.029745 9 6 0 -0.803203 1.057059 0.024135 10 1 0 -0.115907 1.886796 0.038287 11 1 0 -2.524383 2.320606 0.045785 12 1 0 -4.145659 0.451552 0.022421 13 1 0 -3.328945 -1.891532 -0.039252 14 1 0 -0.912121 -2.351571 -0.067574 15 1 0 1.148541 -1.656123 0.006524 16 8 0 2.071665 1.330442 -0.065028 17 1 0 2.948671 1.742515 -0.079616 18 1 0 4.075256 -0.323682 -0.805172 19 1 0 3.984349 -0.365209 0.971711 20 1 0 3.377194 -1.744964 0.013894 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6456664 0.7702955 0.6387358 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.4841315017 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 2.01D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 0.004622 -0.000509 0.000111 Ang= 0.53 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -440.751727232 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002109691 0.001570949 -0.000114595 2 6 0.001685624 -0.002985290 -0.000785134 3 7 -0.000792448 -0.000128210 -0.000921099 4 6 0.000071147 -0.000164287 -0.000131081 5 6 0.000002937 -0.000978327 0.000124798 6 6 -0.000086807 0.000006704 -0.000129553 7 6 -0.000078315 -0.000142719 -0.000011547 8 6 0.000126576 0.000074337 0.000042992 9 6 -0.000566903 -0.000023597 0.000320162 10 1 0.000270037 0.000123558 -0.000099837 11 1 0.000011050 0.000213778 -0.000014486 12 1 -0.000006379 -0.000106414 0.000001752 13 1 -0.000004029 0.000058893 0.000001300 14 1 0.000041413 0.000810006 -0.000047037 15 1 0.000446177 0.001306982 -0.000372353 16 8 -0.000848885 0.001318382 0.000705067 17 1 -0.000025063 0.000413359 -0.000132051 18 1 0.001959443 0.001923139 0.000175261 19 1 0.002353156 -0.003802621 0.000529002 20 1 -0.002449041 0.000511378 0.000858439 ------------------------------------------------------------------- Cartesian Forces: Max 0.003802621 RMS 0.001026051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004390099 RMS 0.000732256 Search for a local minimum. Step number 6 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.67D-04 DEPred=-4.67D-04 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 6.42D-01 DXNew= 3.3043D-01 1.9273D+00 Trust test= 7.87D-01 RLast= 6.42D-01 DXMaxT set to 3.30D-01 ITU= 1 -1 0 1 1 0 Eigenvalues --- 0.00100 0.01237 0.01875 0.02088 0.02157 Eigenvalues --- 0.02188 0.02203 0.02207 0.02215 0.02221 Eigenvalues --- 0.02230 0.02250 0.02709 0.02858 0.03077 Eigenvalues --- 0.07166 0.07579 0.11414 0.15942 0.15986 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16095 0.21205 0.22000 0.22006 Eigenvalues --- 0.23344 0.24275 0.24915 0.28945 0.31116 Eigenvalues --- 0.31796 0.33719 0.35369 0.35701 0.35706 Eigenvalues --- 0.35731 0.36201 0.39510 0.42185 0.42824 Eigenvalues --- 0.45202 0.46485 0.46723 0.47226 0.47885 Eigenvalues --- 0.53614 0.62907 0.64569 1.57164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-3.01801578D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28555 -0.28555 Iteration 1 RMS(Cart)= 0.02714324 RMS(Int)= 0.00074257 Iteration 2 RMS(Cart)= 0.00078153 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81881 -0.00144 -0.00011 -0.00862 -0.00872 2.81009 R2 2.07413 -0.00262 0.00170 -0.00790 -0.00621 2.06792 R3 2.08124 -0.00439 0.00157 -0.01677 -0.01519 2.06604 R4 2.06331 -0.00262 -0.00003 -0.00809 -0.00812 2.05519 R5 2.46597 -0.00114 0.00036 -0.00296 -0.00261 2.46337 R6 2.47764 0.00106 0.00013 0.00239 0.00252 2.48016 R7 2.70976 0.00001 -0.00007 -0.00063 -0.00070 2.70905 R8 1.91438 0.00051 -0.00032 0.00155 0.00122 1.91561 R9 2.63990 -0.00006 0.00003 -0.00027 -0.00024 2.63966 R10 2.63519 0.00031 -0.00007 0.00065 0.00058 2.63577 R11 2.61786 -0.00011 0.00002 -0.00033 -0.00031 2.61755 R12 2.05077 -0.00001 0.00000 -0.00005 -0.00005 2.05072 R13 2.62979 0.00004 0.00002 0.00018 0.00020 2.62999 R14 2.04503 -0.00001 -0.00000 -0.00003 -0.00003 2.04499 R15 2.62840 -0.00007 0.00001 -0.00007 -0.00006 2.62834 R16 2.04553 -0.00000 0.00000 -0.00001 -0.00001 2.04553 R17 2.62546 0.00000 0.00001 -0.00006 -0.00005 2.62541 R18 2.04543 -0.00000 0.00000 -0.00002 -0.00002 2.04541 R19 2.03621 -0.00024 0.00006 -0.00069 -0.00063 2.03558 R20 1.83134 0.00010 0.00011 0.00022 0.00033 1.83166 A1 1.90822 0.00096 -0.00276 0.00033 -0.00244 1.90579 A2 1.90076 0.00118 -0.00089 0.00715 0.00625 1.90701 A3 1.96132 -0.00031 0.00276 -0.00493 -0.00217 1.95915 A4 1.88607 -0.00044 -0.00070 0.00285 0.00214 1.88821 A5 1.90287 -0.00055 0.00103 -0.00089 0.00014 1.90301 A6 1.90314 -0.00085 0.00046 -0.00422 -0.00376 1.89938 A7 2.12521 -0.00074 0.00302 -0.00587 -0.00286 2.12235 A8 2.09661 0.00030 -0.00261 0.00109 -0.00153 2.09508 A9 2.06130 0.00044 -0.00038 0.00484 0.00445 2.06575 A10 2.32619 -0.00053 -0.00004 -0.00452 -0.00456 2.32163 A11 1.98764 0.00022 -0.00002 0.00194 0.00192 1.98957 A12 1.96930 0.00031 0.00005 0.00264 0.00268 1.97198 A13 2.00486 0.00009 -0.00004 0.00068 0.00063 2.00549 A14 2.16750 -0.00012 0.00007 -0.00145 -0.00138 2.16613 A15 2.11079 0.00003 -0.00004 0.00078 0.00074 2.11153 A16 2.08959 -0.00006 0.00002 -0.00072 -0.00071 2.08888 A17 2.10207 0.00001 -0.00003 0.00035 0.00031 2.10238 A18 2.09140 0.00005 0.00000 0.00052 0.00050 2.09190 A19 2.09222 0.00007 -0.00001 0.00031 0.00030 2.09252 A20 2.08816 -0.00003 0.00000 -0.00022 -0.00022 2.08794 A21 2.10280 -0.00004 0.00001 -0.00008 -0.00007 2.10272 A22 2.09377 0.00005 -0.00000 0.00035 0.00034 2.09411 A23 2.09472 -0.00003 0.00001 -0.00017 -0.00016 2.09455 A24 2.09469 -0.00002 -0.00001 -0.00017 -0.00017 2.09452 A25 2.11122 -0.00004 -0.00004 -0.00032 -0.00036 2.11086 A26 2.09520 0.00002 -0.00001 0.00018 0.00017 2.09537 A27 2.07676 0.00001 0.00005 0.00013 0.00019 2.07695 A28 2.06875 -0.00006 0.00007 -0.00035 -0.00029 2.06846 A29 2.12588 -0.00012 0.00008 -0.00102 -0.00094 2.12494 A30 2.08856 0.00018 -0.00014 0.00137 0.00123 2.08979 A31 1.95871 -0.00016 0.00020 0.00131 0.00151 1.96022 D1 2.18403 -0.00002 -0.07215 -0.00117 -0.07334 2.11069 D2 -0.94501 -0.00076 -0.07439 -0.00702 -0.08141 -1.02641 D3 -2.04189 0.00067 -0.07512 0.00658 -0.06854 -2.11043 D4 1.11226 -0.00007 -0.07736 0.00073 -0.07661 1.03564 D5 0.06867 0.00021 -0.07338 0.00298 -0.07041 -0.00174 D6 -3.06036 -0.00053 -0.07562 -0.00287 -0.07848 -3.13885 D7 3.11311 0.00026 -0.00073 0.01770 0.01696 3.13007 D8 -0.04010 0.00058 -0.00090 0.02499 0.02408 -0.01602 D9 -0.04079 0.00098 0.00144 0.02341 0.02486 -0.01593 D10 3.08918 0.00131 0.00127 0.03070 0.03198 3.12116 D11 0.00459 0.00000 -0.00085 -0.00740 -0.00826 -0.00367 D12 -3.12491 -0.00070 -0.00305 -0.01297 -0.01602 -3.14092 D13 3.11323 0.00009 -0.00441 -0.00044 -0.00485 3.10839 D14 -0.03741 0.00012 -0.00584 0.00020 -0.00564 -0.04305 D15 -0.01683 -0.00024 -0.00424 -0.00767 -0.01191 -0.02874 D16 3.11571 -0.00021 -0.00567 -0.00703 -0.01270 3.10301 D17 3.12777 0.00013 -0.00144 0.00366 0.00222 3.12999 D18 -0.03092 0.00045 -0.00261 0.01363 0.01103 -0.01989 D19 -0.00509 0.00011 -0.00006 0.00305 0.00299 -0.00209 D20 3.11940 0.00042 -0.00123 0.01303 0.01180 3.13120 D21 -3.12862 -0.00009 0.00175 -0.00215 -0.00040 -3.12902 D22 0.01483 -0.00016 0.00143 -0.00465 -0.00322 0.01161 D23 0.00339 -0.00005 0.00023 -0.00147 -0.00124 0.00216 D24 -3.13634 -0.00013 -0.00009 -0.00397 -0.00406 -3.14040 D25 0.00023 -0.00002 -0.00026 -0.00038 -0.00064 -0.00041 D26 3.13959 0.00006 -0.00000 0.00192 0.00192 3.14151 D27 -3.12437 -0.00033 0.00091 -0.01030 -0.00939 -3.13376 D28 0.01499 -0.00025 0.00117 -0.00800 -0.00683 0.00816 D29 0.00621 -0.00012 0.00039 -0.00380 -0.00342 0.00279 D30 -3.13873 0.00000 0.00066 -0.00033 0.00033 -3.13840 D31 -3.13314 -0.00020 0.00013 -0.00612 -0.00600 -3.13913 D32 0.00512 -0.00008 0.00040 -0.00265 -0.00225 0.00287 D33 -0.00796 0.00017 -0.00021 0.00544 0.00524 -0.00273 D34 3.13222 0.00019 -0.00041 0.00590 0.00549 3.13771 D35 3.13697 0.00005 -0.00048 0.00197 0.00149 3.13846 D36 -0.00604 0.00006 -0.00068 0.00243 0.00175 -0.00429 D37 0.00314 -0.00008 -0.00010 -0.00278 -0.00288 0.00026 D38 -3.14028 -0.00001 0.00021 -0.00033 -0.00012 -3.14040 D39 -3.13706 -0.00010 0.00010 -0.00323 -0.00314 -3.14020 D40 0.00271 -0.00003 0.00041 -0.00079 -0.00037 0.00234 Item Value Threshold Converged? Maximum Force 0.004390 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.106684 0.001800 NO RMS Displacement 0.027100 0.001200 NO Predicted change in Energy=-1.554750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006531 0.012519 0.003386 2 6 0 0.021001 0.023833 1.490121 3 7 0 1.143255 -0.002961 2.152758 4 6 0 1.453284 0.011620 3.552326 5 6 0 2.814555 -0.072047 3.854202 6 6 0 3.226399 -0.052253 5.176561 7 6 0 2.283699 0.051166 6.195156 8 6 0 0.930387 0.131073 5.884282 9 6 0 0.498399 0.112626 4.563971 10 1 0 -0.554410 0.176748 4.345332 11 1 0 0.195981 0.207912 6.675674 12 1 0 2.603653 0.069791 7.229067 13 1 0 4.281212 -0.117200 5.409441 14 1 0 3.549574 -0.160056 3.060697 15 1 0 1.968044 -0.046244 1.565028 16 8 0 -1.102471 0.056478 2.167804 17 1 0 -1.880440 0.073939 1.589917 18 1 0 -0.569551 -0.860987 -0.339373 19 1 0 -0.517828 0.910088 -0.354743 20 1 0 0.991878 -0.017867 -0.426776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487033 0.000000 3 N 2.437631 1.303557 0.000000 4 C 3.837452 2.510832 1.433570 0.000000 5 C 4.774354 3.660877 2.385986 1.396849 0.000000 6 C 6.100637 4.885715 3.672235 2.405443 1.385150 7 C 6.601868 5.220910 4.200539 2.770506 2.403550 8 C 5.956242 4.488556 3.739994 2.392846 2.777152 9 C 4.589544 3.111968 2.498630 1.394788 2.429497 10 H 4.379457 2.916627 2.778803 2.164939 3.413653 11 H 6.678220 5.191769 4.625859 3.372632 3.859535 12 H 7.682891 6.293465 5.282705 3.852941 3.384422 13 H 6.901231 5.790540 4.523915 3.385653 2.138198 14 H 4.692847 3.866698 2.576704 2.160001 1.085195 15 H 2.518160 1.949744 1.013695 2.053699 2.440812 16 O 2.426463 1.312444 2.246563 2.907026 4.266562 17 H 2.456092 1.904717 3.076595 3.868935 5.214526 18 H 1.094298 2.116295 3.143347 4.471983 5.446161 19 H 1.093303 2.116438 3.143313 4.467406 5.457525 20 H 1.087558 2.149148 2.584014 4.005873 4.653155 6 7 8 9 10 6 C 0.000000 7 C 1.391731 0.000000 8 C 2.409596 1.390857 0.000000 9 C 2.800793 2.419057 1.389308 0.000000 10 H 3.877873 3.390056 2.138942 1.077182 0.000000 11 H 3.390938 2.148031 1.082385 2.135375 2.448377 12 H 2.148369 1.082446 2.147562 3.396567 4.277935 13 H 1.082165 2.153080 3.393397 3.882952 4.960037 14 H 2.143116 3.387018 3.862323 3.412310 4.313514 15 H 3.824482 4.641897 4.445687 3.343465 3.760663 16 O 5.272908 5.261724 4.236778 2.882283 2.248658 17 H 6.241775 6.208768 5.132796 3.808592 3.059614 18 H 6.744540 7.188402 6.478263 5.111871 4.798290 19 H 6.748382 7.175478 6.452103 5.085510 4.757083 20 H 6.032549 6.747114 6.313115 5.016782 5.020149 11 12 13 14 15 11 H 0.000000 12 H 2.474309 0.000000 13 H 4.289307 2.481977 0.000000 14 H 4.944699 4.280527 2.460433 0.000000 15 H 5.415118 5.700772 4.487236 2.179728 0.000000 16 O 4.693591 6.273110 6.286686 4.741905 3.130808 17 H 5.494943 7.204660 7.251983 5.630542 3.850441 18 H 7.137189 8.259350 7.558570 5.386926 3.275659 19 H 7.101362 8.244023 7.570464 5.417951 3.283239 20 H 7.150470 7.824157 6.700075 4.327180 2.218330 16 17 18 19 20 16 O 0.000000 17 H 0.969275 0.000000 18 H 2.722441 2.512902 0.000000 19 H 2.726482 2.517451 1.771896 0.000000 20 H 3.335217 3.510796 1.776669 1.773556 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.459727 -0.655495 0.028702 2 6 0 2.136203 0.021691 -0.002468 3 7 0 1.022162 -0.655065 0.010740 4 6 0 -0.357937 -0.267327 0.000392 5 6 0 -1.266795 -1.327871 -0.019831 6 6 0 -2.626924 -1.065791 -0.017294 7 6 0 -3.079705 0.250024 0.005837 8 6 0 -2.166671 1.299098 0.022995 9 6 0 -0.798836 1.055787 0.020673 10 1 0 -0.108998 1.882969 0.035290 11 1 0 -2.517518 2.322942 0.037355 12 1 0 -4.142180 0.456936 0.010854 13 1 0 -3.330260 -1.888074 -0.033050 14 1 0 -0.914363 -2.353929 -0.045246 15 1 0 1.150772 -1.660409 0.028651 16 8 0 2.069363 1.331587 -0.049498 17 1 0 2.946124 1.744793 -0.056264 18 1 0 4.028607 -0.374686 -0.862932 19 1 0 4.015970 -0.319921 0.908073 20 1 0 3.367442 -1.738554 0.064040 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6440421 0.7723594 0.6399754 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.8127571483 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 1.98D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001016 -0.000189 0.000262 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -440.751888188 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 6 -0.001034200 -0.000546603 0.000430062 2 6 -0.000275083 -0.000639188 -0.000095194 3 7 -0.000321482 -0.000148356 0.000540841 4 6 0.000241691 0.000091769 0.000038230 5 6 -0.000107049 -0.000465518 0.000120192 6 6 0.000004316 0.000020423 0.000057481 7 6 0.000026335 0.000056194 -0.000016508 8 6 0.000108065 -0.000140918 -0.000029458 9 6 -0.000102343 0.000036608 0.000268861 10 1 0.000134447 0.000075420 0.000066751 11 1 0.000006251 0.000114687 -0.000002321 12 1 0.000006908 -0.000103248 0.000002512 13 1 0.000000844 -0.000020691 0.000040386 14 1 0.000013939 0.000403330 -0.000024495 15 1 -0.000079389 0.000444857 0.000033922 16 8 0.000374163 0.000381335 0.000762672 17 1 0.000331758 0.000071894 -0.000241572 18 1 0.000502697 0.000273161 -0.000771228 19 1 0.000043771 0.000242046 -0.000758605 20 1 0.000124360 -0.000147202 -0.000422527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034200 RMS 0.000319823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001529670 RMS 0.000342825 Search for a local minimum. Step number 7 out of a maximum of 101 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 6 7 DE= -1.61D-04 DEPred=-1.55D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 5.5572D-01 5.8501D-01 Trust test= 1.04D+00 RLast= 1.95D-01 DXMaxT set to 5.56D-01 ITU= 1 1 -1 0 1 1 0 Eigenvalues --- 0.00111 0.01238 0.01658 0.01896 0.02090 Eigenvalues --- 0.02177 0.02190 0.02206 0.02214 0.02219 Eigenvalues --- 0.02229 0.02242 0.02289 0.02863 0.03077 Eigenvalues --- 0.07192 0.07360 0.13871 0.15730 0.15953 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16058 0.16095 0.22000 0.22002 0.22930 Eigenvalues --- 0.23397 0.24287 0.25024 0.30532 0.31532 Eigenvalues --- 0.31812 0.32966 0.35369 0.35701 0.35706 Eigenvalues --- 0.35732 0.36200 0.39565 0.42177 0.42825 Eigenvalues --- 0.45226 0.46481 0.46724 0.47229 0.47891 Eigenvalues --- 0.53631 0.63147 0.64575 1.57399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.39361078D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.86234 -1.18079 0.31846 Iteration 1 RMS(Cart)= 0.02104348 RMS(Int)= 0.00022168 Iteration 2 RMS(Cart)= 0.00028838 RMS(Int)= 0.00002477 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81009 0.00153 -0.00740 0.01760 0.01019 2.82028 R2 2.06792 -0.00024 -0.00724 0.00708 -0.00016 2.06776 R3 2.06604 0.00043 -0.01486 0.01849 0.00364 2.06968 R4 2.05519 0.00029 -0.00697 0.00901 0.00204 2.05723 R5 2.46337 0.00049 -0.00265 0.00497 0.00232 2.46569 R6 2.48016 -0.00032 0.00203 -0.00323 -0.00120 2.47896 R7 2.70905 0.00058 -0.00053 0.00229 0.00176 2.71082 R8 1.91561 -0.00010 0.00142 -0.00201 -0.00060 1.91501 R9 2.63966 0.00006 -0.00023 0.00048 0.00025 2.63991 R10 2.63577 0.00023 0.00058 -0.00022 0.00037 2.63613 R11 2.61755 0.00005 -0.00029 0.00049 0.00020 2.61775 R12 2.05072 -0.00001 -0.00004 0.00005 0.00001 2.05073 R13 2.62999 -0.00014 0.00015 -0.00052 -0.00037 2.62962 R14 2.04499 0.00001 -0.00003 0.00007 0.00004 2.04504 R15 2.62834 -0.00006 -0.00007 -0.00014 -0.00021 2.62813 R16 2.04553 0.00000 -0.00001 0.00002 0.00001 2.04553 R17 2.62541 0.00004 -0.00006 0.00029 0.00022 2.62564 R18 2.04541 0.00000 -0.00002 0.00004 0.00002 2.04543 R19 2.03558 -0.00014 -0.00061 0.00036 -0.00025 2.03532 R20 1.83166 -0.00012 0.00016 -0.00041 -0.00025 1.83142 A1 1.90579 0.00112 0.00098 0.01429 0.01519 1.92098 A2 1.90701 0.00077 0.00639 0.00390 0.01023 1.91723 A3 1.95915 0.00000 -0.00495 0.00362 -0.00133 1.95783 A4 1.88821 -0.00058 0.00262 -0.00669 -0.00421 1.88400 A5 1.90301 -0.00080 -0.00103 -0.01025 -0.01129 1.89172 A6 1.89938 -0.00054 -0.00376 -0.00536 -0.00910 1.89028 A7 2.12235 0.00025 -0.00583 0.01061 0.00473 2.12708 A8 2.09508 0.00052 0.00159 0.00147 0.00302 2.09809 A9 2.06575 -0.00077 0.00426 -0.01203 -0.00781 2.05794 A10 2.32163 0.00093 -0.00390 0.00868 0.00477 2.32640 A11 1.98957 -0.00048 0.00168 -0.00427 -0.00261 1.98696 A12 1.97198 -0.00044 0.00226 -0.00440 -0.00216 1.96983 A13 2.00549 -0.00028 0.00059 -0.00120 -0.00062 2.00487 A14 2.16613 0.00054 -0.00127 0.00333 0.00205 2.16817 A15 2.11153 -0.00026 0.00068 -0.00208 -0.00139 2.11013 A16 2.08888 0.00018 -0.00063 0.00175 0.00110 2.08998 A17 2.10238 -0.00011 0.00030 -0.00103 -0.00076 2.10161 A18 2.09190 -0.00007 0.00043 -0.00070 -0.00031 2.09159 A19 2.09252 -0.00000 0.00027 -0.00040 -0.00013 2.09239 A20 2.08794 0.00004 -0.00020 0.00063 0.00043 2.08837 A21 2.10272 -0.00004 -0.00007 -0.00022 -0.00030 2.10243 A22 2.09411 -0.00004 0.00030 -0.00076 -0.00047 2.09365 A23 2.09455 0.00001 -0.00015 0.00027 0.00012 2.09467 A24 2.09452 0.00003 -0.00014 0.00049 0.00035 2.09487 A25 2.11086 0.00010 -0.00027 0.00082 0.00054 2.11140 A26 2.09537 -0.00005 0.00016 -0.00042 -0.00025 2.09512 A27 2.07695 -0.00005 0.00010 -0.00039 -0.00028 2.07666 A28 2.06846 0.00003 -0.00033 0.00069 0.00036 2.06882 A29 2.12494 0.00003 -0.00090 0.00096 0.00007 2.12500 A30 2.08979 -0.00006 0.00122 -0.00165 -0.00043 2.08936 A31 1.96022 -0.00071 0.00108 -0.00834 -0.00726 1.95297 D1 2.11069 -0.00012 0.01723 0.00591 0.02311 2.13381 D2 -1.02641 -0.00028 0.01276 -0.00712 0.00557 -1.02085 D3 -2.11043 0.00027 0.02468 0.00841 0.03317 -2.07726 D4 1.03564 0.00011 0.02021 -0.00462 0.01562 1.05127 D5 -0.00174 0.00011 0.02112 0.00668 0.02781 0.02607 D6 -3.13885 -0.00005 0.01666 -0.00636 0.01026 -3.12858 D7 3.13007 0.00020 0.01544 -0.00270 0.01277 -3.14034 D8 -0.01602 0.00025 0.02177 -0.00204 0.01976 0.00374 D9 -0.01593 0.00036 0.01983 0.01016 0.02996 0.01403 D10 3.12116 0.00041 0.02616 0.01082 0.03695 -3.12507 D11 -0.00367 0.00001 -0.00617 0.00652 0.00034 -0.00333 D12 -3.14092 -0.00015 -0.01041 -0.00615 -0.01655 3.12571 D13 3.10839 -0.00004 0.00073 -0.00064 0.00009 3.10848 D14 -0.04305 0.00004 0.00165 0.00456 0.00621 -0.03684 D15 -0.02874 -0.00010 -0.00554 -0.00129 -0.00684 -0.03558 D16 3.10301 -0.00001 -0.00463 0.00391 -0.00072 3.10229 D17 3.12999 0.00015 0.00352 0.00680 0.01031 3.14031 D18 -0.01989 0.00027 0.01242 0.00947 0.02188 0.00199 D19 -0.00209 0.00006 0.00264 0.00175 0.00440 0.00230 D20 3.13120 0.00019 0.01155 0.00442 0.01596 -3.13602 D21 -3.12902 -0.00015 -0.00229 -0.00746 -0.00976 -3.13878 D22 0.01161 -0.00014 -0.00437 -0.00567 -0.01004 0.00157 D23 0.00216 -0.00006 -0.00133 -0.00195 -0.00328 -0.00112 D24 -3.14040 -0.00005 -0.00340 -0.00016 -0.00356 3.13922 D25 -0.00041 -0.00001 -0.00027 -0.00028 -0.00055 -0.00096 D26 3.14151 -0.00001 0.00165 -0.00064 0.00101 -3.14066 D27 -3.13376 -0.00013 -0.00911 -0.00293 -0.01204 3.13739 D28 0.00816 -0.00013 -0.00719 -0.00329 -0.01048 -0.00232 D29 0.00279 -0.00005 -0.00338 -0.00094 -0.00432 -0.00153 D30 -3.13840 -0.00004 -0.00045 -0.00146 -0.00191 -3.14031 D31 -3.13913 -0.00005 -0.00531 -0.00057 -0.00589 3.13816 D32 0.00287 -0.00004 -0.00239 -0.00110 -0.00349 -0.00062 D33 -0.00273 0.00005 0.00474 0.00072 0.00546 0.00273 D34 3.13771 0.00008 0.00519 0.00148 0.00667 -3.13880 D35 3.13846 0.00004 0.00182 0.00124 0.00306 3.14152 D36 -0.00429 0.00007 0.00227 0.00200 0.00427 -0.00002 D37 0.00026 0.00000 -0.00237 0.00071 -0.00165 -0.00140 D38 -3.14040 -0.00001 -0.00034 -0.00104 -0.00138 3.14141 D39 -3.14020 -0.00002 -0.00281 -0.00004 -0.00285 3.14014 D40 0.00234 -0.00003 -0.00078 -0.00179 -0.00257 -0.00024 Item Value Threshold Converged? Maximum Force 0.001530 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.100114 0.001800 NO RMS Displacement 0.021087 0.001200 NO Predicted change in Energy=-6.975155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010789 -0.006014 -0.003330 2 6 0 0.018524 0.022525 1.488536 3 7 0 1.139393 0.001933 2.156141 4 6 0 1.450817 0.018858 3.556330 5 6 0 2.813085 -0.057693 3.856195 6 6 0 3.227534 -0.047624 5.177961 7 6 0 2.286247 0.039726 6.199096 8 6 0 0.932404 0.118518 5.890755 9 6 0 0.497805 0.108369 4.571085 10 1 0 -0.555630 0.170218 4.355493 11 1 0 0.199228 0.189119 6.683882 12 1 0 2.607825 0.048962 7.232633 13 1 0 4.283254 -0.106120 5.408533 14 1 0 3.548033 -0.121885 3.060338 15 1 0 1.965063 -0.031032 1.569525 16 8 0 -1.100865 0.084491 2.169693 17 1 0 -1.876391 0.109392 1.589018 18 1 0 -0.592544 -0.865077 -0.350996 19 1 0 -0.490375 0.902358 -0.383307 20 1 0 0.987472 -0.070845 -0.432753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492427 0.000000 3 N 2.446691 1.304786 0.000000 4 C 3.848128 2.515402 1.434503 0.000000 5 C 4.782559 3.663580 2.386417 1.396980 0.000000 6 C 6.110175 4.890247 3.673443 2.406414 1.385256 7 C 6.614269 5.228024 4.202640 2.771749 2.403379 8 C 5.970373 4.497101 3.742161 2.393371 2.776228 9 C 4.604023 3.120767 2.500984 1.394982 2.428820 10 H 4.396277 2.927611 2.781829 2.165042 3.413134 11 H 6.693354 5.201156 4.628107 3.372988 3.858623 12 H 7.695409 6.300780 5.284815 3.854190 3.384352 13 H 6.909204 5.794036 4.524776 3.386588 2.138573 14 H 4.697308 3.866374 2.575743 2.159660 1.085200 15 H 2.525567 1.948959 1.013379 2.052883 2.438998 16 O 2.432794 1.311810 2.241820 2.904850 4.264213 17 H 2.455476 1.899564 3.070525 3.866371 5.211448 18 H 1.094212 2.131929 3.168130 4.497095 5.472717 19 H 1.095227 2.129995 3.148921 4.479903 5.459663 20 H 1.088637 2.153817 2.594369 4.016903 4.661342 6 7 8 9 10 6 C 0.000000 7 C 1.391534 0.000000 8 C 2.409003 1.390745 0.000000 9 C 2.800724 2.419433 1.389427 0.000000 10 H 3.877659 3.390010 2.138679 1.077047 0.000000 11 H 3.390351 2.147786 1.082397 2.135316 2.447767 12 H 2.148266 1.082450 2.147676 3.396992 4.277860 13 H 1.082188 2.152741 3.392815 3.882905 4.959845 14 H 2.143026 3.386742 3.861420 3.411637 4.313097 15 H 3.822946 4.641238 4.445421 3.343896 3.762448 16 O 5.272776 5.264088 4.240477 2.884961 2.254407 17 H 6.241411 6.211700 5.137543 3.811762 3.066185 18 H 6.769829 7.211782 6.500183 5.134525 4.819153 19 H 6.756701 7.195956 6.480938 5.113993 4.795468 20 H 6.041401 6.758732 6.326582 5.030933 5.036524 11 12 13 14 15 11 H 0.000000 12 H 2.474290 0.000000 13 H 4.288700 2.481622 0.000000 14 H 4.943813 4.280330 2.460655 0.000000 15 H 5.415097 5.700029 4.485268 2.176367 0.000000 16 O 4.698839 6.276066 6.286108 4.737942 3.126254 17 H 5.502016 7.208483 7.250956 5.625179 3.844069 18 H 7.157355 8.281863 7.584299 5.416079 3.305357 19 H 7.136485 8.266176 7.572977 5.405229 3.273216 20 H 7.164872 7.835690 6.707015 4.331369 2.228539 16 17 18 19 20 16 O 0.000000 17 H 0.969145 0.000000 18 H 2.741157 2.522203 0.000000 19 H 2.749439 2.537696 1.770680 0.000000 20 H 3.340360 3.510235 1.770293 1.770198 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.469392 -0.654419 0.006015 2 6 0 2.139900 0.023538 -0.006805 3 7 0 1.022714 -0.650240 0.012816 4 6 0 -0.358927 -0.264467 0.005976 5 6 0 -1.265596 -1.327170 -0.006911 6 6 0 -2.626645 -1.069406 -0.012886 7 6 0 -3.083431 0.244995 -0.004877 8 6 0 -2.173260 1.296428 0.010938 9 6 0 -0.804560 1.057385 0.015705 10 1 0 -0.117806 1.886995 0.027851 11 1 0 -2.527077 2.319325 0.019800 12 1 0 -4.146510 0.448828 -0.008320 13 1 0 -3.327688 -1.893776 -0.021994 14 1 0 -0.910209 -2.352525 -0.009204 15 1 0 1.150790 -1.655112 0.040487 16 8 0 2.066914 1.333206 -0.023798 17 1 0 2.944622 1.744147 -0.023328 18 1 0 4.050585 -0.357660 -0.872307 19 1 0 4.030257 -0.356324 0.898256 20 1 0 3.377484 -1.739170 0.006501 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6471986 0.7701417 0.6384483 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.4650330650 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 1.99D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000563 0.000017 -0.000568 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -440.751875531 A.U. after 10 cycles NFock= 10 Conv=0.62D-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 6 0.000630203 0.000489605 0.000351843 2 6 0.000605008 0.001400903 -0.000413967 3 7 -0.000121380 -0.000235677 -0.001467491 4 6 -0.000148510 0.000156821 -0.000049176 5 6 0.000104631 0.000222799 -0.000143641 6 6 0.000000432 0.000040464 -0.000115037 7 6 -0.000020795 0.000143726 -0.000017670 8 6 -0.000063040 -0.000133257 -0.000053978 9 6 -0.000113779 -0.000016567 0.000073919 10 1 -0.000012388 0.000024200 -0.000019523 11 1 -0.000020138 -0.000027331 -0.000016929 12 1 -0.000012798 -0.000034453 0.000001091 13 1 -0.000004080 -0.000055840 -0.000041056 14 1 0.000014625 -0.000178393 0.000024287 15 1 0.000268716 -0.000599168 -0.000063091 16 8 -0.000982075 -0.000387110 -0.000649002 17 1 -0.000402757 -0.000306077 0.000277926 18 1 0.000071244 0.000021534 0.000944658 19 1 0.000159863 -0.000455759 0.000953038 20 1 0.000047018 -0.000070420 0.000423801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467491 RMS 0.000413637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002690300 RMS 0.000482668 Search for a local minimum. Step number 8 out of a maximum of 101 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 6 7 8 DE= 1.27D-05 DEPred=-6.98D-05 R=-1.81D-01 Trust test=-1.81D-01 RLast= 9.15D-02 DXMaxT set to 2.78D-01 ITU= -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00108 0.01230 0.01733 0.01936 0.02089 Eigenvalues --- 0.02190 0.02196 0.02207 0.02214 0.02219 Eigenvalues --- 0.02230 0.02244 0.02699 0.02881 0.03271 Eigenvalues --- 0.07070 0.07293 0.15597 0.15638 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16089 0.16351 0.22000 0.22001 0.23254 Eigenvalues --- 0.23902 0.24197 0.25601 0.29787 0.31531 Eigenvalues --- 0.31828 0.33981 0.35370 0.35701 0.35706 Eigenvalues --- 0.35732 0.36273 0.39875 0.42198 0.42822 Eigenvalues --- 0.45220 0.46482 0.46723 0.47230 0.47906 Eigenvalues --- 0.53639 0.63484 0.64577 1.57457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.04064700D-04. EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.48107 0.28759 0.23134 0.00000 Iteration 1 RMS(Cart)= 0.01298958 RMS(Int)= 0.00012896 Iteration 2 RMS(Cart)= 0.00013701 RMS(Int)= 0.00001174 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82028 -0.00269 -0.00327 -0.00445 -0.00772 2.81256 R2 2.06776 -0.00035 0.00152 -0.00358 -0.00206 2.06571 R3 2.06968 -0.00078 0.00163 -0.00598 -0.00435 2.06533 R4 2.05723 -0.00012 0.00082 -0.00255 -0.00172 2.05550 R5 2.46569 -0.00106 -0.00060 -0.00158 -0.00218 2.46351 R6 2.47896 0.00096 0.00004 0.00147 0.00151 2.48047 R7 2.71082 -0.00041 -0.00075 -0.00013 -0.00089 2.70993 R8 1.91501 0.00027 0.00003 0.00061 0.00063 1.91564 R9 2.63991 -0.00005 -0.00007 -0.00011 -0.00018 2.63973 R10 2.63613 0.00003 -0.00032 0.00045 0.00012 2.63626 R11 2.61775 -0.00014 -0.00003 -0.00018 -0.00022 2.61754 R12 2.05073 0.00000 0.00001 -0.00002 -0.00002 2.05071 R13 2.62962 0.00011 0.00015 0.00003 0.00017 2.62979 R14 2.04504 -0.00001 -0.00002 -0.00000 -0.00002 2.04502 R15 2.62813 0.00006 0.00012 -0.00000 0.00012 2.62825 R16 2.04553 -0.00000 -0.00000 -0.00000 -0.00000 2.04553 R17 2.62564 -0.00013 -0.00010 -0.00014 -0.00024 2.62539 R18 2.04543 -0.00000 -0.00001 -0.00000 -0.00001 2.04542 R19 2.03532 0.00002 0.00028 -0.00031 -0.00003 2.03529 R20 1.83142 0.00015 0.00005 0.00008 0.00013 1.83155 A1 1.92098 -0.00108 -0.00732 0.00037 -0.00692 1.91405 A2 1.91723 -0.00076 -0.00675 0.00366 -0.00307 1.91417 A3 1.95783 -0.00016 0.00119 -0.00189 -0.00070 1.95712 A4 1.88400 0.00078 0.00169 0.00177 0.00353 1.88753 A5 1.89172 0.00064 0.00583 -0.00240 0.00342 1.89513 A6 1.89028 0.00066 0.00559 -0.00147 0.00412 1.89440 A7 2.12708 -0.00160 -0.00180 -0.00354 -0.00532 2.12176 A8 2.09809 -0.00007 -0.00121 0.00150 0.00030 2.09839 A9 2.05794 0.00168 0.00302 0.00207 0.00510 2.06304 A10 2.32640 -0.00036 -0.00142 -0.00135 -0.00276 2.32364 A11 1.98696 0.00028 0.00091 0.00082 0.00174 1.98869 A12 1.96983 0.00008 0.00050 0.00052 0.00103 1.97085 A13 2.00487 -0.00015 0.00017 -0.00004 0.00014 2.00502 A14 2.16817 -0.00006 -0.00074 -0.00034 -0.00108 2.16709 A15 2.11013 0.00021 0.00055 0.00039 0.00094 2.11108 A16 2.08998 -0.00013 -0.00041 -0.00026 -0.00066 2.08932 A17 2.10161 0.00010 0.00033 0.00013 0.00048 2.10209 A18 2.09159 0.00003 0.00004 0.00012 0.00018 2.09177 A19 2.09239 -0.00000 -0.00000 0.00003 0.00003 2.09241 A20 2.08837 -0.00004 -0.00017 -0.00001 -0.00018 2.08819 A21 2.10243 0.00004 0.00017 -0.00002 0.00015 2.10258 A22 2.09365 0.00006 0.00016 0.00020 0.00037 2.09401 A23 2.09467 -0.00002 -0.00002 -0.00013 -0.00015 2.09452 A24 2.09487 -0.00004 -0.00014 -0.00007 -0.00021 2.09465 A25 2.11140 -0.00005 -0.00020 -0.00003 -0.00022 2.11118 A26 2.09512 0.00005 0.00009 0.00011 0.00020 2.09532 A27 2.07666 -0.00000 0.00010 -0.00008 0.00002 2.07669 A28 2.06882 -0.00009 -0.00012 -0.00034 -0.00045 2.06837 A29 2.12500 0.00003 0.00018 -0.00048 -0.00029 2.12471 A30 2.08936 0.00006 -0.00006 0.00081 0.00075 2.09011 A31 1.95297 0.00083 0.00342 0.00012 0.00353 1.95650 D1 2.13381 -0.00019 0.00497 -0.03192 -0.02692 2.10689 D2 -1.02085 0.00024 0.01594 -0.02923 -0.01326 -1.03411 D3 -2.07726 -0.00036 -0.00136 -0.02727 -0.02866 -2.10592 D4 1.05127 0.00007 0.00962 -0.02458 -0.01500 1.03627 D5 0.02607 -0.00015 0.00186 -0.02787 -0.02602 0.00006 D6 -3.12858 0.00028 0.01283 -0.02518 -0.01235 -3.14094 D7 -3.14034 0.00000 -0.01055 0.01150 0.00094 -3.13940 D8 0.00374 -0.00020 -0.01583 0.01092 -0.00491 -0.00117 D9 0.01403 -0.00041 -0.02130 0.00887 -0.01242 0.00161 D10 -3.12507 -0.00061 -0.02657 0.00829 -0.01827 3.13984 D11 -0.00333 0.00008 0.00173 -0.00171 0.00001 -0.00332 D12 3.12571 0.00048 0.01230 0.00083 0.01314 3.13885 D13 3.10848 -0.00010 0.00107 -0.00744 -0.00637 3.10211 D14 -0.03684 -0.00007 -0.00192 -0.00358 -0.00551 -0.04234 D15 -0.03558 0.00010 0.00631 -0.00687 -0.00056 -0.03614 D16 3.10229 0.00013 0.00331 -0.00301 0.00030 3.10259 D17 3.14031 0.00002 -0.00587 0.00667 0.00080 3.14111 D18 0.00199 -0.00007 -0.01391 0.01161 -0.00229 -0.00031 D19 0.00230 -0.00001 -0.00297 0.00295 -0.00002 0.00228 D20 -3.13602 -0.00010 -0.01101 0.00789 -0.00312 -3.13914 D21 -3.13878 -0.00004 0.00516 -0.00686 -0.00170 -3.14048 D22 0.00157 -0.00002 0.00596 -0.00705 -0.00109 0.00048 D23 -0.00112 -0.00001 0.00199 -0.00278 -0.00080 -0.00192 D24 3.13922 0.00001 0.00279 -0.00297 -0.00018 3.13905 D25 -0.00096 0.00001 0.00043 -0.00041 0.00002 -0.00094 D26 -3.14066 -0.00005 -0.00097 -0.00072 -0.00169 3.14084 D27 3.13739 0.00010 0.00842 -0.00533 0.00310 3.14048 D28 -0.00232 0.00004 0.00702 -0.00563 0.00139 -0.00093 D29 -0.00153 0.00003 0.00303 -0.00221 0.00082 -0.00071 D30 -3.14031 -0.00004 0.00092 -0.00210 -0.00119 -3.14150 D31 3.13816 0.00008 0.00444 -0.00191 0.00253 3.14070 D32 -0.00062 0.00001 0.00233 -0.00180 0.00053 -0.00009 D33 0.00273 -0.00005 -0.00405 0.00238 -0.00167 0.00107 D34 -3.13880 -0.00004 -0.00473 0.00369 -0.00104 -3.13984 D35 3.14152 0.00001 -0.00193 0.00226 0.00033 -3.14133 D36 -0.00002 0.00003 -0.00262 0.00358 0.00096 0.00094 D37 -0.00140 0.00004 0.00152 0.00012 0.00164 0.00024 D38 3.14141 0.00002 0.00074 0.00030 0.00104 -3.14073 D39 3.14014 0.00003 0.00221 -0.00118 0.00102 3.14116 D40 -0.00024 0.00001 0.00142 -0.00100 0.00042 0.00018 Item Value Threshold Converged? Maximum Force 0.002690 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.057983 0.001800 NO RMS Displacement 0.012984 0.001200 NO Predicted change in Energy=-5.157919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007408 -0.001068 0.002334 2 6 0 0.018198 0.027813 1.490175 3 7 0 1.139981 0.006790 2.153968 4 6 0 1.451442 0.022887 3.553677 5 6 0 2.813084 -0.061806 3.853745 6 6 0 3.226470 -0.054139 5.175739 7 6 0 2.284849 0.038864 6.196191 8 6 0 0.931499 0.124741 5.887281 9 6 0 0.497814 0.118127 4.567423 10 1 0 -0.554903 0.186384 4.350352 11 1 0 0.198196 0.198759 6.679971 12 1 0 2.605734 0.045115 7.229963 13 1 0 4.281557 -0.120509 5.407032 14 1 0 3.547943 -0.133310 3.058440 15 1 0 1.965103 -0.031208 1.566308 16 8 0 -1.103879 0.074949 2.169630 17 1 0 -1.880676 0.089648 1.590193 18 1 0 -0.566195 -0.876347 -0.339082 19 1 0 -0.511200 0.892651 -0.374416 20 1 0 0.992480 -0.040162 -0.424095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488341 0.000000 3 N 2.438462 1.303634 0.000000 4 C 3.839382 2.512420 1.434033 0.000000 5 C 4.774121 3.661404 2.386046 1.396883 0.000000 6 C 6.101221 4.887035 3.672635 2.405773 1.385141 7 C 6.604536 5.223449 4.201347 2.770866 2.403376 8 C 5.960703 4.491999 3.740989 2.392994 2.776766 9 C 4.594507 3.115710 2.499908 1.395047 2.429441 10 H 4.386360 2.921337 2.780106 2.164912 3.413437 11 H 6.683790 5.195730 4.626933 3.372724 3.859156 12 H 7.685654 6.296095 5.283524 3.853305 3.384269 13 H 6.900743 5.791373 4.524172 3.386006 2.138355 14 H 4.690180 3.865813 2.576039 2.159855 1.085191 15 H 2.517484 1.949287 1.013714 2.053390 2.439749 16 O 2.430062 1.312608 2.244950 2.906538 4.265858 17 H 2.457368 1.902512 3.073935 3.868170 5.213251 18 H 1.093124 2.122546 3.147422 4.475830 5.446356 19 H 1.092923 2.122476 3.147042 4.476424 5.462527 20 H 1.087724 2.149017 2.582706 4.004659 4.649192 6 7 8 9 10 6 C 0.000000 7 C 1.391626 0.000000 8 C 2.409394 1.390811 0.000000 9 C 2.800944 2.419227 1.389299 0.000000 10 H 3.877873 3.390144 2.139005 1.077029 0.000000 11 H 3.390739 2.147959 1.082391 2.135212 2.448354 12 H 2.148255 1.082447 2.147603 3.396730 4.278054 13 H 1.082178 2.152908 3.393180 3.883117 4.960050 14 H 2.143027 3.386816 3.861956 3.412262 4.313303 15 H 3.823554 4.641440 4.445612 3.343940 3.761474 16 O 5.273071 5.262886 4.238652 2.883868 2.251520 17 H 6.241775 6.210426 5.135614 3.810765 3.063579 18 H 6.743410 7.188592 6.481733 5.118094 4.808359 19 H 6.758018 7.191642 6.471469 5.102918 4.777464 20 H 6.029017 6.745713 6.313824 5.018466 5.024049 11 12 13 14 15 11 H 0.000000 12 H 2.474336 0.000000 13 H 4.289072 2.481711 0.000000 14 H 4.944345 4.280326 2.460536 0.000000 15 H 5.415201 5.700283 4.486100 2.177674 0.000000 16 O 4.696158 6.274479 6.286644 4.740549 3.129524 17 H 5.499042 7.206724 7.251589 5.628087 3.847752 18 H 7.141936 8.258369 7.555780 5.387150 3.279061 19 H 7.123841 8.261972 7.577741 5.414216 3.279025 20 H 7.152323 7.822689 6.695262 4.320546 2.215351 16 17 18 19 20 16 O 0.000000 17 H 0.969215 0.000000 18 H 2.736367 2.526481 0.000000 19 H 2.737166 2.525859 1.770205 0.000000 20 H 3.336972 3.511300 1.770847 1.770215 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.461498 -0.656531 0.010148 2 6 0 2.137749 0.023674 -0.002888 3 7 0 1.023052 -0.651971 0.017490 4 6 0 -0.357930 -0.265603 0.009713 5 6 0 -1.265184 -1.327576 -0.009918 6 6 0 -2.625764 -1.068026 -0.018339 7 6 0 -3.080922 0.247003 -0.006087 8 6 0 -2.169787 1.297587 0.015430 9 6 0 -0.801509 1.056970 0.023743 10 1 0 -0.113242 1.885205 0.041259 11 1 0 -2.522483 2.320841 0.026617 12 1 0 -4.143747 0.452071 -0.012546 13 1 0 -3.327689 -1.891530 -0.034258 14 1 0 -0.910919 -2.353277 -0.018435 15 1 0 1.151652 -1.657213 0.041260 16 8 0 2.068393 1.334024 -0.036263 17 1 0 2.945882 1.745460 -0.046751 18 1 0 4.026336 -0.379421 -0.883770 19 1 0 4.031345 -0.335864 0.885892 20 1 0 3.365465 -1.739660 0.037587 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6429339 0.7718363 0.6395241 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.7056471032 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 1.99D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000435 -0.000059 0.000302 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -440.751926000 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239324 -0.000031878 0.000117413 2 6 -0.000300263 0.000019732 0.000036094 3 7 0.000182624 0.000115180 0.000230077 4 6 0.000006719 -0.000055837 0.000023040 5 6 -0.000024886 0.000075653 -0.000016500 6 6 0.000017885 0.000003021 0.000030064 7 6 0.000011193 -0.000010337 0.000005565 8 6 -0.000006556 0.000045527 -0.000013181 9 6 0.000095142 -0.000077326 0.000022232 10 1 -0.000007449 0.000022951 0.000049885 11 1 0.000000796 -0.000009109 0.000006461 12 1 -0.000002818 0.000000729 0.000002170 13 1 -0.000000583 0.000009489 0.000002724 14 1 -0.000000486 -0.000060777 -0.000000184 15 1 -0.000069202 -0.000073760 0.000079733 16 8 0.000163926 0.000027073 -0.000158245 17 1 -0.000011069 -0.000071951 -0.000011148 18 1 -0.000292889 -0.000380453 -0.000095032 19 1 -0.000350616 0.000494368 -0.000175620 20 1 0.000349207 -0.000042295 -0.000135548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494368 RMS 0.000138720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626674 RMS 0.000126295 Search for a local minimum. Step number 9 out of a maximum of 101 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 6 7 8 9 DE= -5.05D-05 DEPred=-5.16D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 6.21D-02 DXNew= 4.6730D-01 1.8645D-01 Trust test= 9.78D-01 RLast= 6.21D-02 DXMaxT set to 2.78D-01 ITU= 1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00109 0.01226 0.01790 0.01942 0.02090 Eigenvalues --- 0.02190 0.02197 0.02206 0.02216 0.02219 Eigenvalues --- 0.02230 0.02245 0.02730 0.02870 0.03222 Eigenvalues --- 0.07116 0.07350 0.15560 0.15761 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16088 0.16313 0.22000 0.22000 0.23259 Eigenvalues --- 0.23922 0.24673 0.25755 0.30917 0.31522 Eigenvalues --- 0.33071 0.35369 0.35701 0.35706 0.35731 Eigenvalues --- 0.35962 0.36553 0.40101 0.42190 0.42825 Eigenvalues --- 0.45328 0.46481 0.46728 0.47228 0.47923 Eigenvalues --- 0.53636 0.64307 0.64576 1.56082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-4.46532544D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86642 0.04605 0.03989 0.05920 -0.01156 Iteration 1 RMS(Cart)= 0.00190230 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81256 0.00029 0.00055 0.00026 0.00081 2.81337 R2 2.06571 0.00048 0.00065 0.00071 0.00136 2.06707 R3 2.06533 0.00063 0.00105 0.00083 0.00188 2.06720 R4 2.05550 0.00038 0.00044 0.00055 0.00099 2.05649 R5 2.46351 0.00039 0.00023 0.00024 0.00047 2.46398 R6 2.48047 -0.00022 -0.00021 -0.00012 -0.00033 2.48014 R7 2.70993 0.00013 -0.00001 0.00007 0.00006 2.70999 R8 1.91564 -0.00010 -0.00010 -0.00010 -0.00020 1.91544 R9 2.63973 0.00002 0.00002 0.00000 0.00002 2.63974 R10 2.63626 0.00002 -0.00008 -0.00002 -0.00010 2.63616 R11 2.61754 0.00003 0.00003 0.00003 0.00006 2.61760 R12 2.05071 0.00000 0.00000 0.00001 0.00001 2.05073 R13 2.62979 -0.00003 0.00000 -0.00001 -0.00001 2.62978 R14 2.04502 -0.00000 0.00000 -0.00000 -0.00000 2.04502 R15 2.62825 -0.00001 0.00001 0.00000 0.00001 2.62826 R16 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 R17 2.62539 0.00001 0.00002 -0.00001 0.00000 2.62540 R18 2.04542 0.00000 0.00000 0.00001 0.00001 2.04543 R19 2.03529 -0.00000 0.00006 0.00005 0.00011 2.03540 R20 1.83155 0.00001 -0.00001 0.00003 0.00002 1.83157 A1 1.91405 -0.00009 -0.00040 -0.00019 -0.00059 1.91347 A2 1.91417 -0.00005 -0.00082 0.00002 -0.00080 1.91337 A3 1.95712 0.00003 0.00043 0.00005 0.00047 1.95760 A4 1.88753 0.00001 -0.00023 -0.00008 -0.00030 1.88723 A5 1.89513 0.00004 0.00057 -0.00005 0.00052 1.89565 A6 1.89440 0.00006 0.00044 0.00025 0.00069 1.89509 A7 2.12176 0.00014 0.00056 0.00024 0.00080 2.12256 A8 2.09839 -0.00015 -0.00034 -0.00009 -0.00043 2.09796 A9 2.06304 0.00002 -0.00022 -0.00015 -0.00037 2.06267 A10 2.32364 0.00036 0.00017 0.00038 0.00055 2.32418 A11 1.98869 -0.00015 -0.00010 -0.00006 -0.00015 1.98854 A12 1.97085 -0.00020 -0.00007 -0.00033 -0.00040 1.97045 A13 2.00502 -0.00015 0.00000 -0.00010 -0.00009 2.00492 A14 2.16709 0.00022 0.00003 0.00015 0.00018 2.16727 A15 2.11108 -0.00007 -0.00004 -0.00006 -0.00010 2.11098 A16 2.08932 0.00005 0.00003 0.00005 0.00008 2.08940 A17 2.10209 -0.00002 -0.00001 -0.00001 -0.00002 2.10207 A18 2.09177 -0.00003 -0.00002 -0.00004 -0.00006 2.09172 A19 2.09241 -0.00001 -0.00001 -0.00002 -0.00003 2.09239 A20 2.08819 0.00001 -0.00000 0.00002 0.00002 2.08821 A21 2.10258 0.00000 0.00001 0.00000 0.00001 2.10259 A22 2.09401 -0.00002 -0.00002 -0.00002 -0.00004 2.09397 A23 2.09452 0.00001 0.00002 0.00003 0.00005 2.09457 A24 2.09465 0.00001 0.00001 -0.00001 -0.00000 2.09465 A25 2.11118 0.00002 -0.00000 0.00002 0.00002 2.11120 A26 2.09532 -0.00002 -0.00001 -0.00002 -0.00004 2.09528 A27 2.07669 -0.00000 0.00001 0.00000 0.00001 2.07670 A28 2.06837 0.00003 0.00005 0.00003 0.00007 2.06844 A29 2.12471 0.00004 0.00008 0.00004 0.00012 2.12483 A30 2.09011 -0.00007 -0.00013 -0.00007 -0.00020 2.08991 A31 1.95650 -0.00001 0.00010 0.00003 0.00013 1.95663 D1 2.10689 0.00002 0.00215 0.00020 0.00234 2.10923 D2 -1.03411 0.00004 0.00215 -0.00010 0.00205 -1.03205 D3 -2.10592 -0.00005 0.00115 -0.00000 0.00114 -2.10478 D4 1.03627 -0.00003 0.00115 -0.00030 0.00085 1.03712 D5 0.00006 0.00001 0.00142 0.00035 0.00178 0.00183 D6 -3.14094 0.00003 0.00143 0.00005 0.00148 -3.13945 D7 -3.13940 0.00000 -0.00208 0.00058 -0.00150 -3.14090 D8 -0.00117 -0.00004 -0.00226 -0.00041 -0.00267 -0.00384 D9 0.00161 -0.00002 -0.00209 0.00088 -0.00121 0.00040 D10 3.13984 -0.00006 -0.00227 -0.00012 -0.00238 3.13746 D11 -0.00332 0.00005 0.00033 0.00169 0.00201 -0.00131 D12 3.13885 0.00007 0.00033 0.00140 0.00173 3.14058 D13 3.10211 -0.00001 0.00089 -0.00079 0.00010 3.10221 D14 -0.04234 -0.00003 0.00022 -0.00125 -0.00102 -0.04337 D15 -0.03614 0.00003 0.00107 0.00019 0.00126 -0.03488 D16 3.10259 0.00001 0.00040 -0.00026 0.00014 3.10272 D17 3.14111 -0.00002 -0.00117 -0.00034 -0.00152 3.13959 D18 -0.00031 -0.00004 -0.00224 -0.00028 -0.00252 -0.00282 D19 0.00228 -0.00001 -0.00053 0.00010 -0.00043 0.00185 D20 -3.13914 -0.00003 -0.00159 0.00016 -0.00143 -3.14057 D21 -3.14048 0.00003 0.00117 0.00066 0.00184 -3.13865 D22 0.00048 0.00001 0.00124 -0.00039 0.00085 0.00133 D23 -0.00192 0.00001 0.00046 0.00018 0.00064 -0.00127 D24 3.13905 -0.00001 0.00053 -0.00087 -0.00034 3.13870 D25 -0.00094 0.00000 0.00007 -0.00005 0.00001 -0.00092 D26 3.14084 0.00000 0.00005 0.00005 0.00010 3.14094 D27 3.14048 0.00002 0.00112 -0.00012 0.00100 3.14149 D28 -0.00093 0.00002 0.00110 -0.00001 0.00109 0.00016 D29 -0.00071 0.00000 0.00045 -0.00027 0.00018 -0.00053 D30 -3.14150 0.00000 0.00034 -0.00006 0.00027 -3.14122 D31 3.14070 0.00000 0.00047 -0.00038 0.00009 3.14079 D32 -0.00009 0.00000 0.00036 -0.00017 0.00018 0.00010 D33 0.00107 0.00000 -0.00051 0.00056 0.00004 0.00111 D34 -3.13984 -0.00000 -0.00072 0.00046 -0.00026 -3.14010 D35 -3.14133 0.00000 -0.00040 0.00035 -0.00005 -3.14138 D36 0.00094 -0.00000 -0.00061 0.00026 -0.00035 0.00059 D37 0.00024 -0.00001 0.00006 -0.00051 -0.00045 -0.00021 D38 -3.14073 0.00001 -0.00000 0.00052 0.00052 -3.14022 D39 3.14116 -0.00001 0.00027 -0.00042 -0.00015 3.14101 D40 0.00018 0.00002 0.00020 0.00061 0.00082 0.00100 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.007250 0.001800 NO RMS Displacement 0.001903 0.001200 NO Predicted change in Energy=-2.232449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007383 0.000675 0.001387 2 6 0 0.018404 0.027078 1.489702 3 7 0 1.139979 0.005946 2.154332 4 6 0 1.451319 0.021536 3.554107 5 6 0 2.812988 -0.062992 3.854138 6 6 0 3.226611 -0.053974 5.176083 7 6 0 2.285148 0.040202 6.196566 8 6 0 0.931757 0.125672 5.887703 9 6 0 0.497895 0.117438 4.567910 10 1 0 -0.554917 0.185902 4.351078 11 1 0 0.198547 0.200358 6.680422 12 1 0 2.606151 0.047769 7.230294 13 1 0 4.281732 -0.120126 5.407281 14 1 0 3.547688 -0.136354 3.058846 15 1 0 1.965273 -0.032807 1.567144 16 8 0 -1.103755 0.072409 2.168807 17 1 0 -1.880528 0.085811 1.589287 18 1 0 -0.567959 -0.873966 -0.341034 19 1 0 -0.511567 0.896239 -0.373338 20 1 0 0.992706 -0.038634 -0.425887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488772 0.000000 3 N 2.439598 1.303883 0.000000 4 C 3.840581 2.512975 1.434066 0.000000 5 C 4.775168 3.661744 2.386012 1.396892 0.000000 6 C 6.102392 4.887593 3.672684 2.405862 1.385173 7 C 6.605869 5.224258 4.201457 2.770959 2.403380 8 C 5.962073 4.492921 3.741089 2.393002 2.776690 9 C 4.595876 3.116640 2.500013 1.394995 2.429337 10 H 4.387928 2.922567 2.780423 2.164985 3.413456 11 H 6.685191 5.196734 4.627049 3.372723 3.859085 12 H 7.686994 6.296925 5.283635 3.853398 3.384299 13 H 6.901796 5.791809 4.524177 3.386083 2.138393 14 H 4.690986 3.865846 2.575937 2.159855 1.085198 15 H 2.518747 1.949329 1.013608 2.053077 2.439236 16 O 2.429997 1.312432 2.244765 2.906896 4.266093 17 H 2.457101 1.902448 3.073942 3.868572 5.213519 18 H 1.093845 2.123040 3.149310 4.477894 5.448665 19 H 1.093918 2.123023 3.147910 4.476924 5.462997 20 H 1.088249 2.150131 2.584803 4.006781 4.651090 6 7 8 9 10 6 C 0.000000 7 C 1.391620 0.000000 8 C 2.409363 1.390816 0.000000 9 C 2.800919 2.419247 1.389300 0.000000 10 H 3.877903 3.390136 2.138934 1.077087 0.000000 11 H 3.390707 2.147945 1.082395 2.135226 2.448215 12 H 2.148279 1.082448 2.147607 3.396746 4.278003 13 H 1.082177 2.152910 3.393163 3.883091 4.960079 14 H 2.143029 3.386808 3.861888 3.412172 4.313360 15 H 3.823070 4.641035 4.445278 3.343706 3.761580 16 O 5.273685 5.263890 4.239850 2.884962 2.253089 17 H 6.242397 6.211437 5.136819 3.811836 3.065086 18 H 6.746091 7.191394 6.484257 5.120221 4.810344 19 H 6.758177 7.191526 6.471289 5.103085 4.777715 20 H 6.030974 6.747852 6.316021 5.020678 5.026425 11 12 13 14 15 11 H 0.000000 12 H 2.474308 0.000000 13 H 4.289055 2.481761 0.000000 14 H 4.944283 4.280348 2.460535 0.000000 15 H 5.414914 5.699867 4.485561 2.177138 0.000000 16 O 4.697555 6.275560 6.287149 4.740429 3.129217 17 H 5.500484 7.207821 7.252098 5.628008 3.847694 18 H 7.144407 8.261331 7.558499 5.389045 3.281152 19 H 7.123485 8.261675 7.577880 5.415134 3.280752 20 H 7.154539 7.824818 6.697028 4.322134 2.217678 16 17 18 19 20 16 O 0.000000 17 H 0.969226 0.000000 18 H 2.735326 2.523915 0.000000 19 H 2.737130 2.526409 1.771398 0.000000 20 H 3.337651 3.511678 1.772189 1.771887 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.462423 -0.656541 0.012530 2 6 0 2.138117 0.023469 -0.003039 3 7 0 1.022834 -0.651701 0.016956 4 6 0 -0.358180 -0.265340 0.008556 5 6 0 -1.265324 -1.327416 -0.011179 6 6 0 -2.625994 -1.068126 -0.018362 7 6 0 -3.081364 0.246811 -0.004788 8 6 0 -2.170340 1.297500 0.016590 9 6 0 -0.802017 1.057082 0.023404 10 1 0 -0.113986 1.885580 0.041324 11 1 0 -2.523191 2.320697 0.028561 12 1 0 -4.144222 0.451748 -0.010022 13 1 0 -3.327780 -1.891747 -0.034269 14 1 0 -0.910908 -2.353054 -0.021672 15 1 0 1.151017 -1.656912 0.039831 16 8 0 2.069005 1.333613 -0.038019 17 1 0 2.946523 1.744985 -0.049628 18 1 0 4.029078 -0.378109 -0.880708 19 1 0 4.030538 -0.334549 0.890154 20 1 0 3.367127 -1.740271 0.039614 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6435714 0.7715243 0.6393381 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.6613429660 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 1.99D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000003 0.000009 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -440.751928338 A.U. after 8 cycles NFock= 8 Conv=0.68D-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 6 0.000020235 0.000043531 -0.000021232 2 6 -0.000053071 -0.000018761 0.000010378 3 7 0.000001110 0.000023934 0.000005760 4 6 -0.000003738 -0.000023977 0.000004836 5 6 -0.000004613 0.000004781 -0.000004488 6 6 0.000000750 -0.000003775 0.000003681 7 6 0.000003279 0.000010152 -0.000000051 8 6 -0.000001258 -0.000011223 -0.000001996 9 6 0.000014382 0.000010744 0.000029790 10 1 0.000016575 0.000002797 0.000026460 11 1 0.000000409 -0.000001263 0.000001076 12 1 -0.000001319 -0.000003064 0.000000653 13 1 -0.000000603 0.000000314 -0.000000262 14 1 0.000001068 -0.000004649 0.000001288 15 1 0.000000525 0.000003663 0.000001577 16 8 0.000015823 0.000041169 -0.000065950 17 1 -0.000001267 -0.000033865 -0.000000553 18 1 -0.000012032 -0.000016673 0.000004437 19 1 -0.000002450 -0.000010587 0.000001969 20 1 0.000006192 -0.000013247 0.000002628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065950 RMS 0.000017352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169792 RMS 0.000033053 Search for a local minimum. Step number 10 out of a maximum of 101 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 6 7 8 9 10 DE= -2.34D-06 DEPred=-2.23D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.58D-03 DXNew= 4.6730D-01 2.5737D-02 Trust test= 1.05D+00 RLast= 8.58D-03 DXMaxT set to 2.78D-01 ITU= 1 1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00109 0.01213 0.01797 0.01929 0.02042 Eigenvalues --- 0.02182 0.02199 0.02208 0.02219 0.02227 Eigenvalues --- 0.02232 0.02245 0.02672 0.02822 0.03197 Eigenvalues --- 0.07101 0.07300 0.15548 0.15791 0.15956 Eigenvalues --- 0.15992 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16088 0.16327 0.21999 0.22000 0.23238 Eigenvalues --- 0.23910 0.24744 0.25726 0.30956 0.31574 Eigenvalues --- 0.33283 0.35320 0.35388 0.35702 0.35706 Eigenvalues --- 0.35732 0.36444 0.40091 0.42194 0.42821 Eigenvalues --- 0.45305 0.46481 0.46722 0.47220 0.47917 Eigenvalues --- 0.53641 0.64078 0.64777 1.48394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-2.56135212D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44513 -0.31871 -0.05043 -0.06895 -0.01644 RFO-DIIS coefs: 0.00939 Iteration 1 RMS(Cart)= 0.00095666 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81337 0.00001 0.00010 -0.00004 0.00006 2.81344 R2 2.06707 0.00002 0.00023 -0.00014 0.00009 2.06716 R3 2.06720 -0.00001 0.00040 -0.00039 0.00002 2.06722 R4 2.05649 0.00000 0.00032 -0.00026 0.00006 2.05656 R5 2.46398 0.00006 0.00008 -0.00003 0.00005 2.46403 R6 2.48014 -0.00005 -0.00003 -0.00005 -0.00008 2.48006 R7 2.70999 0.00006 0.00005 0.00001 0.00005 2.71005 R8 1.91544 -0.00000 -0.00003 0.00002 -0.00001 1.91543 R9 2.63974 0.00001 0.00000 -0.00000 -0.00000 2.63974 R10 2.63616 0.00003 0.00001 0.00000 0.00001 2.63617 R11 2.61760 0.00000 0.00001 -0.00000 0.00001 2.61761 R12 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R13 2.62978 -0.00001 -0.00001 -0.00000 -0.00001 2.62977 R14 2.04502 -0.00000 0.00000 -0.00000 -0.00000 2.04502 R15 2.62826 -0.00001 0.00000 0.00000 0.00000 2.62826 R16 2.04553 0.00000 0.00000 -0.00000 0.00000 2.04553 R17 2.62540 0.00000 -0.00001 0.00000 -0.00001 2.62539 R18 2.04543 0.00000 0.00000 -0.00000 0.00000 2.04543 R19 2.03540 -0.00002 0.00002 -0.00001 0.00001 2.03541 R20 1.83157 0.00000 0.00001 -0.00001 -0.00000 1.83157 A1 1.91347 -0.00002 0.00009 -0.00021 -0.00013 1.91334 A2 1.91337 0.00001 0.00011 0.00004 0.00014 1.91351 A3 1.95760 -0.00000 -0.00008 0.00003 -0.00006 1.95754 A4 1.88723 0.00000 0.00003 -0.00003 -0.00001 1.88722 A5 1.89565 0.00000 -0.00023 0.00012 -0.00011 1.89554 A6 1.89509 0.00001 0.00009 0.00007 0.00017 1.89525 A7 2.12256 -0.00006 -0.00008 -0.00003 -0.00011 2.12244 A8 2.09796 -0.00003 0.00015 -0.00004 0.00011 2.09807 A9 2.06267 0.00009 -0.00007 0.00007 -0.00000 2.06267 A10 2.32418 0.00017 0.00023 0.00004 0.00027 2.32445 A11 1.98854 -0.00008 -0.00003 -0.00007 -0.00010 1.98844 A12 1.97045 -0.00009 -0.00020 0.00003 -0.00017 1.97028 A13 2.00492 -0.00009 -0.00006 -0.00003 -0.00010 2.00483 A14 2.16727 0.00013 0.00009 0.00005 0.00014 2.16741 A15 2.11098 -0.00004 -0.00002 -0.00002 -0.00004 2.11094 A16 2.08940 0.00002 0.00003 0.00000 0.00003 2.08943 A17 2.10207 -0.00001 -0.00000 0.00001 0.00000 2.10207 A18 2.09172 -0.00001 -0.00002 -0.00001 -0.00003 2.09168 A19 2.09239 0.00000 -0.00002 0.00001 -0.00001 2.09238 A20 2.08821 -0.00000 0.00002 -0.00001 0.00000 2.08821 A21 2.10259 -0.00000 0.00000 0.00001 0.00001 2.10260 A22 2.09397 -0.00001 -0.00001 -0.00000 -0.00001 2.09396 A23 2.09457 0.00000 0.00001 0.00001 0.00002 2.09458 A24 2.09465 0.00000 -0.00000 -0.00000 -0.00001 2.09465 A25 2.11120 0.00001 0.00002 -0.00001 0.00001 2.11121 A26 2.09528 -0.00001 -0.00001 -0.00001 -0.00001 2.09527 A27 2.07670 -0.00000 -0.00001 0.00002 0.00000 2.07671 A28 2.06844 0.00001 -0.00000 0.00002 0.00002 2.06846 A29 2.12483 0.00002 0.00001 0.00001 0.00003 2.12486 A30 2.08991 -0.00003 -0.00001 -0.00003 -0.00005 2.08987 A31 1.95663 -0.00000 -0.00004 0.00003 -0.00001 1.95662 D1 2.10923 -0.00000 0.00125 0.00019 0.00144 2.11067 D2 -1.03205 0.00000 0.00153 0.00001 0.00154 -1.03052 D3 -2.10478 -0.00001 0.00139 0.00004 0.00143 -2.10335 D4 1.03712 -0.00000 0.00167 -0.00014 0.00153 1.03865 D5 0.00183 0.00001 0.00153 0.00017 0.00170 0.00353 D6 -3.13945 0.00001 0.00181 -0.00001 0.00180 -3.13765 D7 -3.14090 0.00002 0.00057 0.00041 0.00097 -3.13993 D8 -0.00384 0.00001 -0.00011 0.00021 0.00010 -0.00374 D9 0.00040 0.00002 0.00029 0.00058 0.00088 0.00127 D10 3.13746 0.00000 -0.00038 0.00039 0.00001 3.13746 D11 -0.00131 0.00003 0.00089 0.00063 0.00152 0.00021 D12 3.14058 0.00003 0.00116 0.00045 0.00161 -3.14099 D13 3.10221 -0.00001 -0.00064 -0.00080 -0.00144 3.10077 D14 -0.04337 -0.00001 -0.00053 -0.00082 -0.00135 -0.04471 D15 -0.03488 0.00000 0.00003 -0.00061 -0.00058 -0.03546 D16 3.10272 0.00000 0.00014 -0.00062 -0.00048 3.10224 D17 3.13959 0.00000 0.00027 0.00001 0.00029 3.13988 D18 -0.00282 0.00000 0.00042 -0.00028 0.00014 -0.00268 D19 0.00185 0.00000 0.00016 0.00003 0.00019 0.00204 D20 -3.14057 -0.00000 0.00031 -0.00026 0.00005 -3.14052 D21 -3.13865 -0.00001 -0.00020 -0.00018 -0.00038 -3.13903 D22 0.00133 -0.00000 -0.00059 0.00022 -0.00038 0.00095 D23 -0.00127 -0.00000 -0.00008 -0.00020 -0.00028 -0.00155 D24 3.13870 -0.00000 -0.00047 0.00020 -0.00028 3.13843 D25 -0.00092 0.00000 -0.00003 -0.00000 -0.00003 -0.00095 D26 3.14094 -0.00000 -0.00008 -0.00001 -0.00009 3.14085 D27 3.14149 0.00000 -0.00017 0.00029 0.00012 -3.14158 D28 0.00016 0.00000 -0.00022 0.00028 0.00006 0.00022 D29 -0.00053 0.00000 -0.00018 0.00015 -0.00004 -0.00057 D30 -3.14122 -0.00000 -0.00019 0.00001 -0.00018 -3.14141 D31 3.14079 0.00000 -0.00013 0.00015 0.00002 3.14081 D32 0.00010 -0.00000 -0.00014 0.00002 -0.00012 -0.00003 D33 0.00111 -0.00000 0.00027 -0.00032 -0.00006 0.00105 D34 -3.14010 -0.00000 0.00031 -0.00026 0.00005 -3.14006 D35 -3.14138 0.00000 0.00028 -0.00019 0.00009 -3.14130 D36 0.00059 0.00000 0.00032 -0.00013 0.00019 0.00078 D37 -0.00021 0.00000 -0.00013 0.00035 0.00021 0.00001 D38 -3.14022 0.00000 0.00025 -0.00004 0.00021 -3.14001 D39 3.14101 0.00000 -0.00018 0.00029 0.00011 3.14112 D40 0.00100 0.00000 0.00020 -0.00010 0.00010 0.00110 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004351 0.001800 NO RMS Displacement 0.000957 0.001200 YES Predicted change in Energy=-1.198575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007147 0.000455 0.001252 2 6 0 0.018181 0.027406 1.489599 3 7 0 1.139666 0.007166 2.154458 4 6 0 1.451083 0.022406 3.554250 5 6 0 2.812766 -0.062631 3.854068 6 6 0 3.226604 -0.054338 5.175957 7 6 0 2.285327 0.039657 6.196619 8 6 0 0.931920 0.125719 5.887982 9 6 0 0.497868 0.118327 4.568253 10 1 0 -0.554953 0.187435 4.351650 11 1 0 0.198857 0.200310 6.680848 12 1 0 2.606459 0.046491 7.230312 13 1 0 4.281737 -0.120967 5.406960 14 1 0 3.547338 -0.135962 3.058652 15 1 0 1.965031 -0.031217 1.567358 16 8 0 -1.104097 0.072206 2.168461 17 1 0 -1.880805 0.083509 1.588812 18 1 0 -0.568404 -0.873918 -0.340902 19 1 0 -0.510434 0.896260 -0.374125 20 1 0 0.993092 -0.040133 -0.425635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488807 0.000000 3 N 2.439575 1.303908 0.000000 4 C 3.840666 2.513169 1.434095 0.000000 5 C 4.774943 3.661766 2.385961 1.396891 0.000000 6 C 6.102272 4.887729 3.672676 2.405888 1.385179 7 C 6.606024 5.224571 4.201507 2.770988 2.403373 8 C 5.962477 4.493369 3.741178 2.393013 2.776665 9 C 4.596350 3.117126 2.500133 1.394999 2.429313 10 H 4.388738 2.923256 2.780626 2.165008 3.413452 11 H 6.685760 5.197269 4.627162 3.372734 3.859060 12 H 7.687156 6.297248 5.283684 3.853428 3.384301 13 H 6.901518 5.791860 4.524134 3.386102 2.138399 14 H 4.690487 3.865691 2.575837 2.159857 1.085200 15 H 2.518567 1.949285 1.013602 2.052987 2.438992 16 O 2.430070 1.312390 2.244749 2.907204 4.266295 17 H 2.457201 1.902403 3.073927 3.868870 5.213669 18 H 1.093895 2.123017 3.149704 4.478162 5.448694 19 H 1.093926 2.123160 3.147547 4.476974 5.462669 20 H 1.088282 2.150147 2.584686 4.006638 4.650546 6 7 8 9 10 6 C 0.000000 7 C 1.391614 0.000000 8 C 2.409352 1.390818 0.000000 9 C 2.800914 2.419251 1.389295 0.000000 10 H 3.877900 3.390124 2.138905 1.077091 0.000000 11 H 3.390693 2.147939 1.082396 2.135225 2.448174 12 H 2.148284 1.082448 2.147605 3.396745 4.277977 13 H 1.082176 2.152908 3.393156 3.883085 4.960076 14 H 2.143015 3.386791 3.861865 3.412158 4.313376 15 H 3.822837 4.640870 4.445193 3.343696 3.761703 16 O 5.274089 5.264534 4.240645 2.885727 2.254141 17 H 6.242775 6.212122 5.137710 3.812658 3.066261 18 H 6.746075 7.191494 6.484539 5.120673 4.811102 19 H 6.758143 7.191991 6.472103 5.103818 4.778846 20 H 6.030473 6.747628 6.316091 5.020883 5.026995 11 12 13 14 15 11 H 0.000000 12 H 2.474292 0.000000 13 H 4.289046 2.481776 0.000000 14 H 4.944260 4.280338 2.460512 0.000000 15 H 5.414864 5.699694 4.485278 2.176838 0.000000 16 O 4.698482 6.276243 6.287479 4.740424 3.129148 17 H 5.501587 7.208566 7.252377 5.627906 3.847607 18 H 7.144762 8.261367 7.558354 5.388959 3.281752 19 H 7.124611 8.262239 7.577638 5.414328 3.279863 20 H 7.154769 7.824575 6.696333 4.321297 2.217378 16 17 18 19 20 16 O 0.000000 17 H 0.969224 0.000000 18 H 2.734780 2.522471 0.000000 19 H 2.737927 2.528162 1.771439 0.000000 20 H 3.337687 3.511775 1.772187 1.772026 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.462412 -0.656853 0.012021 2 6 0 2.138284 0.023593 -0.002942 3 7 0 1.022850 -0.651351 0.017907 4 6 0 -0.358220 -0.265089 0.009225 5 6 0 -1.265170 -1.327320 -0.011071 6 6 0 -2.625895 -1.068307 -0.018913 7 6 0 -3.081528 0.246533 -0.005399 8 6 0 -2.170709 1.297389 0.016622 9 6 0 -0.802349 1.057237 0.024213 10 1 0 -0.114526 1.885898 0.042817 11 1 0 -2.523772 2.320514 0.028591 12 1 0 -4.144418 0.451282 -0.011316 13 1 0 -3.327504 -1.892067 -0.035337 14 1 0 -0.910571 -2.352896 -0.021627 15 1 0 1.150935 -1.656561 0.041070 16 8 0 2.069424 1.333697 -0.038346 17 1 0 2.947019 1.744835 -0.052033 18 1 0 4.029125 -0.377603 -0.880986 19 1 0 4.030695 -0.336005 0.889964 20 1 0 3.366718 -1.740615 0.037742 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6434772 0.7714429 0.6392829 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.6497131588 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 1.99D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000020 0.000001 -0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -440.751928548 A.U. after 7 cycles NFock= 7 Conv=0.73D-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 6 0.000010294 0.000006789 -0.000020471 2 6 0.000001095 -0.000032710 0.000020047 3 7 0.000002630 0.000013093 -0.000004386 4 6 -0.000009949 -0.000012439 0.000001024 5 6 0.000003139 -0.000001747 0.000000928 6 6 -0.000001497 -0.000001744 -0.000001136 7 6 -0.000000749 -0.000005080 0.000000995 8 6 0.000000389 0.000003278 0.000002109 9 6 0.000005640 0.000005027 0.000007523 10 1 0.000007002 -0.000000643 0.000012167 11 1 -0.000000136 -0.000000646 -0.000000550 12 1 -0.000000201 0.000003284 0.000000042 13 1 0.000000113 0.000001845 -0.000000614 14 1 0.000000159 -0.000003131 0.000000956 15 1 0.000003725 0.000011571 -0.000002840 16 8 -0.000005955 0.000029075 -0.000043806 17 1 -0.000006155 -0.000013143 0.000002468 18 1 0.000003555 0.000009857 0.000008530 19 1 0.000003918 -0.000013342 0.000009619 20 1 -0.000017015 0.000000804 0.000007396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043806 RMS 0.000010710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062260 RMS 0.000014198 Search for a local minimum. Step number 11 out of a maximum of 101 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 6 7 8 9 10 11 DE= -2.10D-07 DEPred=-1.20D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 5.21D-03 DXMaxT set to 2.78D-01 ITU= 0 1 1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00116 0.00793 0.01765 0.01884 0.01978 Eigenvalues --- 0.02179 0.02201 0.02211 0.02219 0.02229 Eigenvalues --- 0.02235 0.02249 0.02362 0.02846 0.03351 Eigenvalues --- 0.07133 0.07255 0.15553 0.15781 0.15959 Eigenvalues --- 0.15995 0.16000 0.16000 0.16001 0.16010 Eigenvalues --- 0.16080 0.16321 0.21999 0.22000 0.23280 Eigenvalues --- 0.23958 0.24969 0.25857 0.30948 0.31521 Eigenvalues --- 0.33473 0.35369 0.35701 0.35705 0.35732 Eigenvalues --- 0.36088 0.37726 0.40558 0.42177 0.42814 Eigenvalues --- 0.45407 0.46494 0.46719 0.47228 0.47937 Eigenvalues --- 0.53650 0.64151 0.64811 1.26602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-1.12752721D-07. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.80377 -0.61895 -0.18173 -0.00430 0.02511 RFO-DIIS coefs: -0.02389 0.00000 Iteration 1 RMS(Cart)= 0.00087517 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81344 -0.00001 -0.00004 0.00006 0.00001 2.81345 R2 2.06716 -0.00001 0.00017 -0.00017 0.00000 2.06717 R3 2.06722 -0.00002 -0.00002 -0.00003 -0.00005 2.06717 R4 2.05656 -0.00002 0.00003 -0.00008 -0.00005 2.05651 R5 2.46403 0.00002 0.00005 -0.00003 0.00002 2.46405 R6 2.48006 -0.00001 -0.00006 0.00002 -0.00004 2.48001 R7 2.71005 0.00002 0.00003 -0.00000 0.00003 2.71008 R8 1.91543 0.00000 -0.00001 0.00002 0.00000 1.91543 R9 2.63974 0.00001 -0.00001 0.00001 0.00001 2.63975 R10 2.63617 0.00001 0.00000 -0.00000 0.00000 2.63617 R11 2.61761 -0.00000 0.00001 -0.00001 -0.00000 2.61761 R12 2.05073 -0.00000 0.00000 -0.00000 0.00000 2.05073 R13 2.62977 -0.00000 -0.00001 -0.00000 -0.00001 2.62976 R14 2.04502 0.00000 -0.00000 0.00000 -0.00000 2.04502 R15 2.62826 -0.00000 0.00000 -0.00000 0.00000 2.62827 R16 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 R17 2.62539 0.00000 -0.00001 0.00001 -0.00000 2.62539 R18 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 R19 2.03541 -0.00001 0.00001 -0.00001 0.00000 2.03541 R20 1.83157 0.00000 0.00001 -0.00001 0.00000 1.83157 A1 1.91334 -0.00001 -0.00031 0.00017 -0.00014 1.91320 A2 1.91351 -0.00001 0.00009 -0.00009 -0.00000 1.91351 A3 1.95754 0.00000 -0.00001 0.00007 0.00006 1.95760 A4 1.88722 0.00000 0.00000 -0.00003 -0.00003 1.88719 A5 1.89554 0.00000 0.00003 -0.00004 -0.00000 1.89554 A6 1.89525 0.00000 0.00019 -0.00008 0.00012 1.89537 A7 2.12244 -0.00002 -0.00003 0.00001 -0.00002 2.12242 A8 2.09807 -0.00004 -0.00003 -0.00005 -0.00008 2.09799 A9 2.06267 0.00006 0.00006 0.00004 0.00010 2.06277 A10 2.32445 0.00006 0.00019 -0.00003 0.00016 2.32461 A11 1.98844 -0.00003 -0.00005 -0.00002 -0.00007 1.98837 A12 1.97028 -0.00003 -0.00014 0.00005 -0.00009 1.97019 A13 2.00483 -0.00004 -0.00008 0.00001 -0.00007 2.00475 A14 2.16741 0.00005 0.00011 -0.00000 0.00010 2.16752 A15 2.11094 -0.00001 -0.00003 -0.00000 -0.00003 2.11091 A16 2.08943 0.00001 0.00002 0.00000 0.00002 2.08945 A17 2.10207 -0.00000 0.00001 -0.00000 0.00000 2.10208 A18 2.09168 -0.00001 -0.00002 0.00000 -0.00002 2.09166 A19 2.09238 0.00000 -0.00001 0.00000 -0.00000 2.09237 A20 2.08821 -0.00000 -0.00000 -0.00001 -0.00001 2.08820 A21 2.10260 0.00000 0.00001 0.00000 0.00001 2.10261 A22 2.09396 -0.00000 -0.00001 -0.00000 -0.00001 2.09395 A23 2.09458 0.00000 0.00002 -0.00001 0.00001 2.09459 A24 2.09465 0.00000 -0.00001 0.00001 -0.00000 2.09464 A25 2.11121 0.00000 0.00000 0.00000 0.00001 2.11122 A26 2.09527 -0.00000 -0.00001 0.00001 -0.00000 2.09526 A27 2.07671 -0.00000 0.00001 -0.00001 -0.00000 2.07670 A28 2.06846 0.00000 0.00002 -0.00000 0.00001 2.06847 A29 2.12486 0.00001 0.00002 0.00001 0.00004 2.12490 A30 2.08987 -0.00001 -0.00004 -0.00001 -0.00005 2.08982 A31 1.95662 0.00001 0.00007 0.00001 0.00008 1.95670 D1 2.11067 0.00000 -0.00027 0.00003 -0.00025 2.11042 D2 -1.03052 -0.00000 -0.00038 0.00002 -0.00036 -1.03087 D3 -2.10335 -0.00000 -0.00040 0.00003 -0.00037 -2.10372 D4 1.03865 -0.00001 -0.00051 0.00003 -0.00048 1.03817 D5 0.00353 0.00000 -0.00010 -0.00009 -0.00019 0.00335 D6 -3.13765 -0.00000 -0.00020 -0.00009 -0.00029 -3.13795 D7 -3.13993 0.00001 0.00090 -0.00019 0.00071 -3.13922 D8 -0.00374 0.00000 0.00012 0.00008 0.00021 -0.00353 D9 0.00127 0.00001 0.00100 -0.00019 0.00081 0.00208 D10 3.13746 0.00001 0.00023 0.00009 0.00031 3.13777 D11 0.00021 0.00001 0.00140 -0.00015 0.00124 0.00145 D12 -3.14099 0.00001 0.00130 -0.00016 0.00114 -3.13986 D13 3.10077 -0.00001 -0.00128 -0.00031 -0.00159 3.09918 D14 -0.04471 -0.00001 -0.00143 -0.00022 -0.00165 -0.04636 D15 -0.03546 -0.00000 -0.00051 -0.00058 -0.00109 -0.03655 D16 3.10224 -0.00001 -0.00066 -0.00049 -0.00116 3.10108 D17 3.13988 -0.00000 -0.00001 0.00001 0.00000 3.13988 D18 -0.00268 -0.00000 -0.00012 0.00002 -0.00011 -0.00279 D19 0.00204 -0.00000 0.00014 -0.00008 0.00006 0.00210 D20 -3.14052 -0.00000 0.00003 -0.00007 -0.00004 -3.14057 D21 -3.13903 0.00000 0.00003 -0.00004 -0.00001 -3.13904 D22 0.00095 0.00000 -0.00021 0.00014 -0.00007 0.00088 D23 -0.00155 0.00000 -0.00014 0.00006 -0.00008 -0.00163 D24 3.13843 0.00000 -0.00038 0.00024 -0.00014 3.13829 D25 -0.00095 0.00000 -0.00004 0.00002 -0.00001 -0.00097 D26 3.14085 0.00000 -0.00001 0.00005 0.00003 3.14088 D27 -3.14158 0.00000 0.00008 0.00002 0.00009 -3.14149 D28 0.00022 0.00000 0.00010 0.00004 0.00014 0.00036 D29 -0.00057 0.00000 -0.00007 0.00005 -0.00002 -0.00059 D30 -3.14141 0.00000 -0.00009 0.00014 0.00005 -3.14136 D31 3.14081 -0.00000 -0.00009 0.00003 -0.00007 3.14074 D32 -0.00003 0.00000 -0.00011 0.00011 0.00000 -0.00003 D33 0.00105 0.00000 0.00007 -0.00007 0.00000 0.00105 D34 -3.14006 -0.00000 0.00011 -0.00008 0.00003 -3.14002 D35 -3.14130 -0.00000 0.00009 -0.00016 -0.00006 -3.14136 D36 0.00078 -0.00000 0.00013 -0.00016 -0.00003 0.00075 D37 0.00001 -0.00000 0.00003 0.00002 0.00005 0.00005 D38 -3.14001 -0.00000 0.00026 -0.00016 0.00011 -3.13990 D39 3.14112 -0.00000 -0.00001 0.00002 0.00001 3.14113 D40 0.00110 0.00000 0.00023 -0.00015 0.00008 0.00118 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003974 0.001800 NO RMS Displacement 0.000875 0.001200 YES Predicted change in Energy=-5.557591D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006988 0.000429 0.001170 2 6 0 0.018095 0.027520 1.489526 3 7 0 1.139515 0.008110 2.154539 4 6 0 1.450942 0.022934 3.554350 5 6 0 2.812609 -0.062842 3.854055 6 6 0 3.226574 -0.055014 5.175907 7 6 0 2.285441 0.039269 6.196670 8 6 0 0.932054 0.126107 5.888161 9 6 0 0.497884 0.119210 4.568467 10 1 0 -0.554923 0.189018 4.352019 11 1 0 0.199100 0.200955 6.681101 12 1 0 2.606664 0.045786 7.230337 13 1 0 4.281698 -0.122185 5.406790 14 1 0 3.547083 -0.136487 3.058577 15 1 0 1.964950 -0.029556 1.567486 16 8 0 -1.104348 0.071720 2.168111 17 1 0 -1.881005 0.081406 1.588362 18 1 0 -0.567397 -0.874541 -0.340853 19 1 0 -0.511160 0.895652 -0.374337 20 1 0 0.993302 -0.039313 -0.425610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488814 0.000000 3 N 2.439575 1.303918 0.000000 4 C 3.840723 2.513279 1.434112 0.000000 5 C 4.774814 3.661758 2.385924 1.396896 0.000000 6 C 6.102204 4.887796 3.672664 2.405908 1.385179 7 C 6.606130 5.224768 4.201541 2.771013 2.403369 8 C 5.962738 4.493665 3.741242 2.393024 2.776648 9 C 4.596652 3.117448 2.500217 1.394999 2.429296 10 H 4.389269 2.923747 2.780785 2.165030 3.413455 11 H 6.686117 5.197624 4.627239 3.372740 3.859043 12 H 7.687267 6.297454 5.283717 3.853452 3.384301 13 H 6.901346 5.791863 4.524094 3.386114 2.138394 14 H 4.690192 3.865563 2.575767 2.159864 1.085201 15 H 2.518488 1.949252 1.013604 2.052946 2.438859 16 O 2.430003 1.312367 2.244806 2.907498 4.266505 17 H 2.457168 1.902434 3.073999 3.869160 5.213846 18 H 1.093897 2.122924 3.149541 4.477920 5.447986 19 H 1.093901 2.123146 3.147645 4.477283 5.463099 20 H 1.088256 2.150173 2.584723 4.006668 4.650372 6 7 8 9 10 6 C 0.000000 7 C 1.391610 0.000000 8 C 2.409343 1.390818 0.000000 9 C 2.800908 2.419255 1.389295 0.000000 10 H 3.877894 3.390108 2.138876 1.077091 0.000000 11 H 3.390683 2.147937 1.082395 2.135223 2.448125 12 H 2.148286 1.082448 2.147605 3.396747 4.277950 13 H 1.082176 2.152910 3.393152 3.883079 4.960070 14 H 2.143000 3.386777 3.861849 3.412149 4.313397 15 H 3.822701 4.640776 4.445148 3.343696 3.761803 16 O 5.274446 5.265075 4.241304 2.886367 2.255012 17 H 6.243112 6.212693 5.138440 3.813341 3.067225 18 H 6.745405 7.191172 6.484618 5.120917 4.811898 19 H 6.758670 7.192531 6.472553 5.104150 4.779088 20 H 6.030318 6.747621 6.316234 5.021093 5.027412 11 12 13 14 15 11 H 0.000000 12 H 2.474288 0.000000 13 H 4.289044 2.481789 0.000000 14 H 4.944243 4.280326 2.460481 0.000000 15 H 5.414834 5.699592 4.485104 2.176679 0.000000 16 O 4.699230 6.276815 6.287776 4.740473 3.129153 17 H 5.502465 7.209183 7.252637 5.627890 3.847613 18 H 7.145072 8.261028 7.557458 5.387931 3.281546 19 H 7.125046 8.262818 7.578186 5.414752 3.279909 20 H 7.154986 7.824557 6.696066 4.320971 2.217346 16 17 18 19 20 16 O 0.000000 17 H 0.969226 0.000000 18 H 2.734708 2.522157 0.000000 19 H 2.737659 2.528174 1.771402 0.000000 20 H 3.337641 3.511737 1.772166 1.772059 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.462392 -0.657042 0.011900 2 6 0 2.138367 0.023623 -0.002953 3 7 0 1.022834 -0.651148 0.018789 4 6 0 -0.358261 -0.264922 0.009696 5 6 0 -1.265096 -1.327244 -0.011241 6 6 0 -2.625850 -1.068399 -0.019525 7 6 0 -3.081649 0.246377 -0.005798 8 6 0 -2.170959 1.297331 0.016902 9 6 0 -0.802573 1.057340 0.024963 10 1 0 -0.114899 1.886111 0.044191 11 1 0 -2.524147 2.320410 0.029070 12 1 0 -4.144561 0.451006 -0.012015 13 1 0 -3.327344 -1.892248 -0.036414 14 1 0 -0.910389 -2.352781 -0.022052 15 1 0 1.150853 -1.656350 0.042736 16 8 0 2.069820 1.333702 -0.039044 17 1 0 2.947476 1.744654 -0.054388 18 1 0 4.028569 -0.378570 -0.881693 19 1 0 4.031226 -0.335448 0.889182 20 1 0 3.366588 -1.740745 0.038541 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6434561 0.7713767 0.6392415 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.6413956014 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 1.99D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000017 -0.000002 -0.000003 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) = -440.751928618 A.U. after 7 cycles NFock= 7 Conv=0.56D-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 6 -0.000005719 -0.000008481 -0.000001646 2 6 0.000010428 -0.000014518 0.000008089 3 7 -0.000004679 0.000003222 -0.000006973 4 6 -0.000003634 -0.000004983 0.000002260 5 6 0.000002664 -0.000004717 0.000002303 6 6 -0.000000877 0.000000999 -0.000002321 7 6 -0.000002780 -0.000002316 0.000001053 8 6 0.000002021 0.000002417 0.000002528 9 6 0.000000204 0.000005319 -0.000006636 10 1 -0.000001745 -0.000000441 -0.000001322 11 1 -0.000000823 0.000000498 -0.000000650 12 1 -0.000000105 0.000001606 0.000000059 13 1 -0.000000048 -0.000000531 0.000000196 14 1 -0.000000443 0.000000356 0.000000042 15 1 0.000001607 0.000008360 -0.000002312 16 8 -0.000003561 0.000003573 0.000001545 17 1 0.000001313 0.000000509 0.000000152 18 1 0.000005321 0.000007670 0.000000527 19 1 0.000004407 -0.000001327 0.000002338 20 1 -0.000003552 0.000002784 0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014518 RMS 0.000004110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014574 RMS 0.000003463 Search for a local minimum. Step number 12 out of a maximum of 101 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 6 7 8 9 10 11 12 DE= -6.97D-08 DEPred=-5.56D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 3.58D-03 DXMaxT set to 2.78D-01 ITU= 0 0 1 1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00117 0.00527 0.01785 0.01934 0.02069 Eigenvalues --- 0.02188 0.02201 0.02211 0.02220 0.02229 Eigenvalues --- 0.02245 0.02253 0.02462 0.02792 0.03370 Eigenvalues --- 0.07119 0.07371 0.15590 0.15804 0.15956 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16082 0.16405 0.21998 0.22001 0.23276 Eigenvalues --- 0.23967 0.24891 0.25868 0.30980 0.31593 Eigenvalues --- 0.33234 0.35369 0.35700 0.35705 0.35731 Eigenvalues --- 0.35802 0.36506 0.40085 0.42171 0.42816 Eigenvalues --- 0.45339 0.46461 0.46720 0.47241 0.47927 Eigenvalues --- 0.53650 0.64205 0.64541 1.37047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.91513359D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.43900 -0.41035 -0.03906 -0.00098 0.00567 RFO-DIIS coefs: 0.00572 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045228 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81345 -0.00000 0.00003 -0.00003 -0.00001 2.81344 R2 2.06717 -0.00001 0.00001 -0.00003 -0.00002 2.06715 R3 2.06717 -0.00000 -0.00001 -0.00000 -0.00002 2.06716 R4 2.05651 -0.00000 -0.00002 0.00001 -0.00001 2.05650 R5 2.46405 -0.00001 0.00002 -0.00003 -0.00001 2.46404 R6 2.48001 0.00000 -0.00003 0.00002 -0.00001 2.48001 R7 2.71008 -0.00000 0.00002 -0.00001 0.00001 2.71009 R8 1.91543 0.00000 -0.00000 0.00001 0.00001 1.91544 R9 2.63975 0.00000 0.00000 -0.00000 0.00000 2.63975 R10 2.63617 -0.00000 -0.00000 -0.00000 -0.00000 2.63616 R11 2.61761 -0.00000 0.00000 -0.00000 -0.00000 2.61761 R12 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R13 2.62976 0.00000 -0.00000 0.00000 0.00000 2.62976 R14 2.04502 0.00000 -0.00000 0.00000 0.00000 2.04502 R15 2.62827 -0.00000 0.00000 -0.00000 -0.00000 2.62826 R16 2.04553 0.00000 -0.00000 0.00000 0.00000 2.04553 R17 2.62539 0.00000 0.00000 0.00000 0.00000 2.62539 R18 2.04543 -0.00000 -0.00000 0.00000 -0.00000 2.04543 R19 2.03541 0.00000 0.00000 -0.00000 0.00000 2.03541 R20 1.83157 -0.00000 0.00000 -0.00000 -0.00000 1.83157 A1 1.91320 0.00000 -0.00007 0.00006 -0.00001 1.91320 A2 1.91351 -0.00000 -0.00001 -0.00001 -0.00003 1.91348 A3 1.95760 0.00000 0.00003 -0.00003 0.00000 1.95760 A4 1.88719 0.00000 -0.00003 0.00003 0.00001 1.88720 A5 1.89554 -0.00000 0.00002 -0.00000 0.00001 1.89555 A6 1.89537 -0.00000 0.00005 -0.00005 0.00000 1.89537 A7 2.12242 0.00000 0.00001 -0.00003 -0.00002 2.12240 A8 2.09799 -0.00000 -0.00005 0.00002 -0.00003 2.09797 A9 2.06277 -0.00000 0.00003 0.00001 0.00005 2.06282 A10 2.32461 -0.00001 0.00007 -0.00005 0.00003 2.32463 A11 1.98837 0.00001 -0.00004 0.00002 -0.00002 1.98835 A12 1.97019 0.00001 -0.00004 0.00003 -0.00001 1.97018 A13 2.00475 0.00001 -0.00003 0.00001 -0.00002 2.00474 A14 2.16752 -0.00001 0.00005 -0.00002 0.00002 2.16754 A15 2.11091 0.00000 -0.00002 0.00001 -0.00001 2.11090 A16 2.08945 -0.00000 0.00001 -0.00001 0.00000 2.08945 A17 2.10208 0.00000 0.00000 -0.00000 -0.00000 2.10207 A18 2.09166 0.00000 -0.00001 0.00001 -0.00000 2.09166 A19 2.09237 0.00000 -0.00000 0.00000 0.00000 2.09238 A20 2.08820 -0.00000 -0.00000 0.00000 -0.00000 2.08820 A21 2.10261 0.00000 0.00000 -0.00000 0.00000 2.10261 A22 2.09395 0.00000 -0.00001 0.00000 -0.00000 2.09394 A23 2.09459 -0.00000 0.00001 -0.00000 0.00000 2.09459 A24 2.09464 0.00000 0.00000 0.00000 0.00000 2.09465 A25 2.11122 -0.00000 0.00000 -0.00000 0.00000 2.11122 A26 2.09526 0.00000 -0.00000 0.00001 0.00000 2.09527 A27 2.07670 -0.00000 0.00000 -0.00001 -0.00000 2.07670 A28 2.06847 -0.00000 0.00001 -0.00001 0.00000 2.06847 A29 2.12490 -0.00000 0.00002 -0.00000 0.00001 2.12491 A30 2.08982 0.00000 -0.00003 0.00001 -0.00002 2.08980 A31 1.95670 -0.00000 0.00003 -0.00002 0.00001 1.95671 D1 2.11042 0.00000 0.00008 -0.00000 0.00008 2.11050 D2 -1.03087 -0.00000 -0.00001 -0.00001 -0.00002 -1.03090 D3 -2.10372 0.00000 0.00000 0.00007 0.00007 -2.10365 D4 1.03817 0.00000 -0.00009 0.00006 -0.00003 1.03814 D5 0.00335 -0.00000 0.00009 -0.00002 0.00006 0.00341 D6 -3.13795 -0.00000 -0.00001 -0.00003 -0.00004 -3.13799 D7 -3.13922 -0.00000 0.00027 -0.00021 0.00006 -3.13916 D8 -0.00353 -0.00000 0.00007 -0.00005 0.00001 -0.00351 D9 0.00208 -0.00000 0.00036 -0.00021 0.00016 0.00224 D10 3.13777 0.00000 0.00016 -0.00005 0.00011 3.13789 D11 0.00145 0.00000 0.00057 -0.00024 0.00032 0.00177 D12 -3.13986 -0.00000 0.00047 -0.00025 0.00022 -3.13963 D13 3.09918 -0.00000 -0.00067 -0.00011 -0.00078 3.09840 D14 -0.04636 -0.00001 -0.00073 -0.00013 -0.00086 -0.04723 D15 -0.03655 -0.00001 -0.00046 -0.00027 -0.00074 -0.03729 D16 3.10108 -0.00001 -0.00052 -0.00029 -0.00082 3.10027 D17 3.13988 -0.00000 -0.00004 -0.00001 -0.00006 3.13983 D18 -0.00279 -0.00000 -0.00012 0.00004 -0.00008 -0.00287 D19 0.00210 0.00000 0.00001 0.00001 0.00002 0.00213 D20 -3.14057 0.00000 -0.00006 0.00006 -0.00000 -3.14057 D21 -3.13904 0.00000 0.00004 0.00004 0.00008 -3.13896 D22 0.00088 0.00000 0.00002 0.00003 0.00005 0.00093 D23 -0.00163 0.00000 -0.00002 0.00001 -0.00001 -0.00164 D24 3.13829 -0.00000 -0.00004 0.00000 -0.00004 3.13825 D25 -0.00097 -0.00000 -0.00000 -0.00002 -0.00002 -0.00099 D26 3.14088 -0.00000 0.00002 -0.00004 -0.00001 3.14087 D27 -3.14149 -0.00000 0.00007 -0.00006 0.00001 -3.14148 D28 0.00036 -0.00000 0.00010 -0.00008 0.00001 0.00038 D29 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D30 -3.14136 0.00000 0.00004 0.00000 0.00004 -3.14132 D31 3.14074 -0.00000 -0.00002 0.00002 -0.00001 3.14074 D32 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00000 D33 0.00105 0.00000 -0.00001 0.00003 0.00001 0.00107 D34 -3.14002 0.00000 -0.00001 0.00002 0.00002 -3.14001 D35 -3.14136 -0.00000 -0.00005 0.00002 -0.00002 -3.14138 D36 0.00075 -0.00000 -0.00004 0.00002 -0.00002 0.00073 D37 0.00005 -0.00000 0.00002 -0.00003 -0.00001 0.00004 D38 -3.13990 -0.00000 0.00004 -0.00002 0.00002 -3.13988 D39 3.14113 -0.00000 0.00002 -0.00003 -0.00001 3.14112 D40 0.00118 0.00000 0.00004 -0.00002 0.00002 0.00120 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002204 0.001800 NO RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-9.573401D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006942 0.000536 0.001166 2 6 0 0.018064 0.027382 1.489524 3 7 0 1.139475 0.008396 2.154554 4 6 0 1.450904 0.023066 3.554372 5 6 0 2.812556 -0.063069 3.854051 6 6 0 3.226552 -0.055353 5.175892 7 6 0 2.285469 0.039200 6.196679 8 6 0 0.932102 0.126417 5.888196 9 6 0 0.497900 0.119618 4.568511 10 1 0 -0.554895 0.189741 4.352102 11 1 0 0.199183 0.201491 6.681148 12 1 0 2.606719 0.045667 7.230337 13 1 0 4.281663 -0.122813 5.406748 14 1 0 3.546992 -0.136930 3.058559 15 1 0 1.964932 -0.028759 1.567495 16 8 0 -1.104441 0.071040 2.168034 17 1 0 -1.881073 0.080240 1.588246 18 1 0 -0.566980 -0.874596 -0.341025 19 1 0 -0.511465 0.895618 -0.374181 20 1 0 0.993377 -0.038712 -0.425580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488811 0.000000 3 N 2.439553 1.303913 0.000000 4 C 3.840716 2.513294 1.434117 0.000000 5 C 4.774761 3.661742 2.385916 1.396898 0.000000 6 C 6.102164 4.887796 3.672661 2.405910 1.385177 7 C 6.606135 5.224803 4.201550 2.771019 2.403369 8 C 5.962783 4.493728 3.741258 2.393026 2.776645 9 C 4.596704 3.117516 2.500235 1.394997 2.429292 10 H 4.389385 2.923866 2.780826 2.165036 3.413458 11 H 6.686183 5.197699 4.627255 3.372739 3.859040 12 H 7.687274 6.297492 5.283726 3.853458 3.384301 13 H 6.901280 5.791846 4.524083 3.386115 2.138390 14 H 4.690095 3.865514 2.575748 2.159864 1.085200 15 H 2.518439 1.949238 1.013607 2.052947 2.438849 16 O 2.429978 1.312363 2.244831 2.907580 4.266556 17 H 2.457141 1.902435 3.074017 3.869236 5.213882 18 H 1.093889 2.122911 3.149536 4.477920 5.447798 19 H 1.093892 2.123118 3.147581 4.477250 5.463162 20 H 1.088251 2.150169 2.584697 4.006640 4.650296 6 7 8 9 10 6 C 0.000000 7 C 1.391611 0.000000 8 C 2.409340 1.390817 0.000000 9 C 2.800905 2.419256 1.389297 0.000000 10 H 3.877891 3.390102 2.138867 1.077091 0.000000 11 H 3.390682 2.147938 1.082395 2.135222 2.448107 12 H 2.148287 1.082448 2.147605 3.396749 4.277943 13 H 1.082176 2.152912 3.393151 3.883076 4.960067 14 H 2.142998 3.386777 3.861846 3.412145 4.313403 15 H 3.822685 4.640766 4.445141 3.343695 3.761823 16 O 5.274532 5.265214 4.241483 2.886545 2.255271 17 H 6.243190 6.212842 5.138644 3.813534 3.067514 18 H 6.745251 7.191179 6.484788 5.121130 4.812318 19 H 6.758729 7.192530 6.472474 5.104037 4.778901 20 H 6.030244 6.747583 6.316232 5.021106 5.027483 11 12 13 14 15 11 H 0.000000 12 H 2.474292 0.000000 13 H 4.289046 2.481794 0.000000 14 H 4.944240 4.280326 2.460474 0.000000 15 H 5.414826 5.699580 4.485081 2.176668 0.000000 16 O 4.699431 6.276963 6.287843 4.740476 3.129163 17 H 5.502711 7.209346 7.252690 5.627865 3.847606 18 H 7.145340 8.261039 7.557209 5.387586 3.281534 19 H 7.124921 8.262819 7.578286 5.414880 3.279805 20 H 7.155000 7.824516 6.695965 4.320858 2.217288 16 17 18 19 20 16 O 0.000000 17 H 0.969225 0.000000 18 H 2.734679 2.522030 0.000000 19 H 2.737591 2.528198 1.771395 0.000000 20 H 3.337622 3.511710 1.772164 1.772051 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.462369 -0.657084 0.012102 2 6 0 2.138378 0.023633 -0.003028 3 7 0 1.022834 -0.651096 0.019125 4 6 0 -0.358268 -0.264879 0.009852 5 6 0 -1.265072 -1.327223 -0.011448 6 6 0 -2.625831 -1.068419 -0.019866 7 6 0 -3.081676 0.246340 -0.005888 8 6 0 -2.171021 1.297314 0.017195 9 6 0 -0.802627 1.057362 0.025376 10 1 0 -0.114995 1.886161 0.044920 11 1 0 -2.524237 2.320380 0.029572 12 1 0 -4.144594 0.450936 -0.012173 13 1 0 -3.327294 -1.892288 -0.037047 14 1 0 -0.910333 -2.352747 -0.022460 15 1 0 1.150848 -1.656289 0.043595 16 8 0 2.069925 1.333698 -0.039676 17 1 0 2.947604 1.744580 -0.055493 18 1 0 4.028531 -0.379036 -0.881621 19 1 0 4.031212 -0.335104 0.889227 20 1 0 3.366522 -1.740766 0.039247 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6434384 0.7713623 0.6392344 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.6397473891 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 1.99D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000009 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) = -440.751928633 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004578 -0.000008007 0.000001835 2 6 0.000006146 -0.000004972 -0.000000352 3 7 -0.000002279 0.000003205 -0.000001657 4 6 0.000000434 -0.000004066 0.000002453 5 6 0.000000665 -0.000004779 0.000001643 6 6 -0.000000038 0.000000940 -0.000000919 7 6 -0.000001762 -0.000000580 0.000000309 8 6 0.000000620 0.000000793 0.000001298 9 6 -0.000000655 0.000005593 -0.000008641 10 1 -0.000004406 0.000000232 -0.000005512 11 1 -0.000000664 0.000000850 -0.000000394 12 1 -0.000000220 0.000000433 0.000000052 13 1 -0.000000182 -0.000000432 0.000000589 14 1 -0.000000316 0.000000773 0.000000020 15 1 -0.000000312 0.000004861 0.000000078 16 8 0.000001728 -0.000004595 0.000014979 17 1 0.000001713 0.000002734 -0.000000625 18 1 0.000003137 0.000003489 -0.000002633 19 1 0.000001943 0.000002153 -0.000001357 20 1 -0.000000974 0.000001373 -0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014979 RMS 0.000003443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034040 RMS 0.000006981 Search for a local minimum. Step number 13 out of a maximum of 101 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 6 7 8 9 10 11 12 13 DE= -1.56D-08 DEPred=-9.57D-09 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.67D-03 DXMaxT set to 2.78D-01 ITU= 0 0 0 1 1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00119 0.00167 0.01738 0.01922 0.02016 Eigenvalues --- 0.02184 0.02201 0.02210 0.02219 0.02229 Eigenvalues --- 0.02237 0.02254 0.02655 0.02940 0.03355 Eigenvalues --- 0.07062 0.07266 0.15618 0.15809 0.15960 Eigenvalues --- 0.15990 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16089 0.16392 0.21999 0.22000 0.23246 Eigenvalues --- 0.23931 0.24807 0.25916 0.30982 0.31649 Eigenvalues --- 0.33012 0.35176 0.35375 0.35702 0.35706 Eigenvalues --- 0.35732 0.36441 0.40308 0.42208 0.42823 Eigenvalues --- 0.45323 0.46485 0.46722 0.47200 0.47920 Eigenvalues --- 0.53666 0.64105 0.65300 1.76143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.76598631D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00142816 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81344 0.00000 -0.00001 0.00001 -0.00001 2.81344 R2 2.06715 -0.00000 -0.00003 -0.00001 -0.00004 2.06711 R3 2.06716 0.00000 -0.00003 -0.00001 -0.00004 2.06712 R4 2.05650 -0.00000 -0.00002 -0.00002 -0.00004 2.05646 R5 2.46404 -0.00001 -0.00002 0.00000 -0.00002 2.46402 R6 2.48001 0.00000 -0.00001 0.00000 -0.00001 2.48000 R7 2.71009 -0.00001 0.00002 0.00001 0.00003 2.71011 R8 1.91544 -0.00000 0.00001 -0.00000 0.00001 1.91545 R9 2.63975 -0.00000 0.00001 0.00000 0.00001 2.63976 R10 2.63616 -0.00001 -0.00001 -0.00000 -0.00001 2.63615 R11 2.61761 -0.00000 -0.00001 -0.00000 -0.00001 2.61760 R12 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R13 2.62976 0.00000 0.00000 0.00000 0.00001 2.62977 R14 2.04502 0.00000 0.00000 0.00000 0.00000 2.04502 R15 2.62826 0.00000 -0.00001 -0.00000 -0.00001 2.62825 R16 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 R17 2.62539 0.00000 0.00001 0.00000 0.00001 2.62540 R18 2.04543 0.00000 -0.00000 0.00000 -0.00000 2.04543 R19 2.03541 0.00001 0.00000 0.00000 0.00000 2.03541 R20 1.83157 -0.00000 -0.00000 0.00000 -0.00000 1.83157 A1 1.91320 0.00001 -0.00001 0.00003 0.00002 1.91322 A2 1.91348 -0.00000 -0.00005 -0.00001 -0.00006 1.91342 A3 1.95760 0.00000 0.00001 0.00001 0.00002 1.95762 A4 1.88720 -0.00000 0.00002 0.00000 0.00002 1.88722 A5 1.89555 -0.00000 0.00003 0.00000 0.00003 1.89558 A6 1.89537 -0.00000 0.00001 -0.00003 -0.00002 1.89535 A7 2.12240 0.00001 -0.00004 0.00001 -0.00003 2.12237 A8 2.09797 0.00001 -0.00005 -0.00000 -0.00006 2.09791 A9 2.06282 -0.00002 0.00010 -0.00001 0.00008 2.06290 A10 2.32463 -0.00003 0.00006 -0.00001 0.00004 2.32468 A11 1.98835 0.00002 -0.00004 0.00001 -0.00003 1.98832 A12 1.97018 0.00002 -0.00002 0.00000 -0.00001 1.97017 A13 2.00474 0.00002 -0.00004 0.00001 -0.00003 2.00471 A14 2.16754 -0.00003 0.00005 -0.00001 0.00004 2.16758 A15 2.11090 0.00001 -0.00001 0.00000 -0.00001 2.11089 A16 2.08945 -0.00000 0.00001 -0.00000 0.00001 2.08946 A17 2.10207 0.00000 -0.00000 -0.00000 -0.00001 2.10207 A18 2.09166 0.00000 -0.00000 0.00000 0.00000 2.09166 A19 2.09238 -0.00000 0.00000 -0.00000 0.00000 2.09238 A20 2.08820 0.00000 -0.00001 0.00000 -0.00001 2.08819 A21 2.10261 0.00000 0.00000 -0.00000 0.00000 2.10261 A22 2.09394 0.00000 -0.00001 0.00000 -0.00001 2.09394 A23 2.09459 -0.00000 0.00000 -0.00000 0.00000 2.09459 A24 2.09465 -0.00000 0.00000 0.00000 0.00001 2.09465 A25 2.11122 -0.00000 0.00000 -0.00000 0.00000 2.11122 A26 2.09527 0.00000 0.00001 0.00000 0.00001 2.09528 A27 2.07670 0.00000 -0.00001 -0.00000 -0.00001 2.07669 A28 2.06847 -0.00000 0.00001 -0.00000 0.00001 2.06848 A29 2.12491 -0.00000 0.00003 0.00000 0.00003 2.12494 A30 2.08980 0.00001 -0.00003 -0.00000 -0.00004 2.08977 A31 1.95671 -0.00000 0.00002 -0.00000 0.00002 1.95673 D1 2.11050 0.00000 0.00016 0.00007 0.00023 2.11073 D2 -1.03090 -0.00000 -0.00005 0.00009 0.00004 -1.03086 D3 -2.10365 0.00000 0.00014 0.00008 0.00022 -2.10342 D4 1.03814 0.00000 -0.00006 0.00010 0.00004 1.03818 D5 0.00341 -0.00000 0.00012 0.00004 0.00017 0.00358 D6 -3.13799 -0.00000 -0.00008 0.00006 -0.00002 -3.13801 D7 -3.13916 -0.00000 0.00011 -0.00006 0.00005 -3.13911 D8 -0.00351 -0.00000 0.00003 -0.00012 -0.00009 -0.00361 D9 0.00224 -0.00000 0.00031 -0.00008 0.00023 0.00247 D10 3.13789 -0.00000 0.00023 -0.00014 0.00009 3.13798 D11 0.00177 -0.00000 0.00065 -0.00002 0.00062 0.00240 D12 -3.13963 -0.00000 0.00045 -0.00000 0.00044 -3.13919 D13 3.09840 -0.00000 -0.00156 -0.00085 -0.00241 3.09600 D14 -0.04723 -0.00001 -0.00172 -0.00092 -0.00264 -0.04987 D15 -0.03729 -0.00001 -0.00147 -0.00079 -0.00227 -0.03955 D16 3.10027 -0.00001 -0.00163 -0.00086 -0.00250 3.09777 D17 3.13983 -0.00000 -0.00011 -0.00004 -0.00015 3.13968 D18 -0.00287 -0.00000 -0.00016 -0.00004 -0.00020 -0.00307 D19 0.00213 0.00000 0.00005 0.00003 0.00007 0.00220 D20 -3.14057 0.00000 -0.00000 0.00002 0.00002 -3.14055 D21 -3.13896 0.00000 0.00016 0.00005 0.00021 -3.13876 D22 0.00093 0.00000 0.00009 0.00005 0.00014 0.00106 D23 -0.00164 -0.00000 -0.00001 -0.00002 -0.00004 -0.00168 D24 3.13825 -0.00000 -0.00008 -0.00003 -0.00011 3.13814 D25 -0.00099 -0.00000 -0.00004 -0.00001 -0.00005 -0.00104 D26 3.14087 -0.00000 -0.00002 -0.00001 -0.00004 3.14084 D27 -3.14148 -0.00000 0.00001 -0.00001 0.00000 -3.14148 D28 0.00038 -0.00000 0.00003 -0.00001 0.00002 0.00039 D29 -0.00059 -0.00000 0.00000 -0.00001 -0.00001 -0.00059 D30 -3.14132 0.00000 0.00008 0.00000 0.00008 -3.14124 D31 3.14074 -0.00000 -0.00001 -0.00001 -0.00002 3.14072 D32 0.00000 0.00000 0.00006 0.00001 0.00007 0.00007 D33 0.00107 0.00000 0.00003 0.00001 0.00004 0.00111 D34 -3.14001 0.00000 0.00003 0.00003 0.00006 -3.13995 D35 -3.14138 0.00000 -0.00004 0.00000 -0.00004 -3.14143 D36 0.00073 0.00000 -0.00004 0.00001 -0.00003 0.00070 D37 0.00004 -0.00000 -0.00002 0.00000 -0.00002 0.00002 D38 -3.13988 0.00000 0.00004 0.00001 0.00005 -3.13984 D39 3.14112 -0.00000 -0.00003 -0.00001 -0.00003 3.14109 D40 0.00120 -0.00000 0.00004 -0.00001 0.00003 0.00123 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006856 0.001800 NO RMS Displacement 0.001428 0.001200 NO Predicted change in Energy=-2.383003D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006863 0.000924 0.001149 2 6 0 0.018010 0.026910 1.489523 3 7 0 1.139419 0.009228 2.154573 4 6 0 1.450844 0.023471 3.554410 5 6 0 2.812436 -0.063800 3.854058 6 6 0 3.226477 -0.056407 5.175882 7 6 0 2.285511 0.039015 6.196699 8 6 0 0.932218 0.127430 5.888251 9 6 0 0.497967 0.120929 4.568574 10 1 0 -0.554775 0.192031 4.352229 11 1 0 0.199385 0.203234 6.681212 12 1 0 2.606806 0.045305 7.230344 13 1 0 4.281538 -0.124783 5.406702 14 1 0 3.546780 -0.138342 3.058545 15 1 0 1.964934 -0.026405 1.567492 16 8 0 -1.104628 0.068662 2.167919 17 1 0 -1.881225 0.076611 1.588067 18 1 0 -0.565731 -0.874701 -0.341617 19 1 0 -0.512523 0.895582 -0.373621 20 1 0 0.993511 -0.036713 -0.425563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488808 0.000000 3 N 2.439522 1.303903 0.000000 4 C 3.840713 2.513321 1.434130 0.000000 5 C 4.774677 3.661703 2.385910 1.396903 0.000000 6 C 6.102101 4.887785 3.672659 2.405914 1.385173 7 C 6.606153 5.224865 4.201570 2.771029 2.403370 8 C 5.962872 4.493850 3.741290 2.393030 2.776640 9 C 4.596806 3.117652 2.500267 1.394991 2.429285 10 H 4.389604 2.924113 2.780899 2.165048 3.413464 11 H 6.686307 5.197848 4.627284 3.372737 3.859034 12 H 7.687294 6.297558 5.283746 3.853468 3.384302 13 H 6.901172 5.791802 4.524069 3.386118 2.138383 14 H 4.689930 3.865405 2.575719 2.159865 1.085200 15 H 2.518365 1.949214 1.013612 2.052954 2.438860 16 O 2.429932 1.312357 2.244874 2.907720 4.266614 17 H 2.457085 1.902439 3.074046 3.869368 5.213912 18 H 1.093865 2.122906 3.149576 4.477980 5.447316 19 H 1.093873 2.123055 3.147428 4.477143 5.463427 20 H 1.088232 2.150163 2.584667 4.006614 4.650201 6 7 8 9 10 6 C 0.000000 7 C 1.391614 0.000000 8 C 2.409334 1.390812 0.000000 9 C 2.800899 2.419258 1.389303 0.000000 10 H 3.877885 3.390089 2.138851 1.077092 0.000000 11 H 3.390681 2.147939 1.082394 2.135220 2.448069 12 H 2.148291 1.082448 2.147604 3.396754 4.277928 13 H 1.082177 2.152916 3.393146 3.883071 4.960061 14 H 2.142994 3.386778 3.861840 3.412136 4.313412 15 H 3.822678 4.640754 4.445124 3.343679 3.761836 16 O 5.274652 5.265452 4.241823 2.886899 2.255830 17 H 6.243294 6.213098 5.139030 3.813914 3.068123 18 H 6.744867 7.191246 6.485320 5.121787 4.813546 19 H 6.758948 7.192482 6.472123 5.103574 4.778120 20 H 6.030149 6.747543 6.316244 5.021137 5.027604 11 12 13 14 15 11 H 0.000000 12 H 2.474301 0.000000 13 H 4.289049 2.481799 0.000000 14 H 4.944233 4.280325 2.460466 0.000000 15 H 5.414797 5.699564 4.485071 2.176696 0.000000 16 O 4.699826 6.277215 6.287918 4.740429 3.129179 17 H 5.503189 7.209625 7.252735 5.627766 3.847593 18 H 7.146150 8.261113 7.556557 5.386657 3.281549 19 H 7.124382 8.262776 7.578674 5.415414 3.279600 20 H 7.155030 7.824471 6.695833 4.320708 2.217214 16 17 18 19 20 16 O 0.000000 17 H 0.969224 0.000000 18 H 2.734614 2.521746 0.000000 19 H 2.737483 2.528296 1.771372 0.000000 20 H 3.337580 3.511646 1.772147 1.772008 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.462340 -0.657129 0.012838 2 6 0 2.138395 0.023651 -0.003252 3 7 0 1.022836 -0.650994 0.020139 4 6 0 -0.358282 -0.264799 0.010348 5 6 0 -1.265022 -1.327181 -0.012131 6 6 0 -2.625788 -1.068453 -0.020959 7 6 0 -3.081724 0.246268 -0.006156 8 6 0 -2.171144 1.297272 0.018169 9 6 0 -0.802733 1.057394 0.026735 10 1 0 -0.115188 1.886241 0.047288 11 1 0 -2.524414 2.320310 0.031243 12 1 0 -4.144653 0.450801 -0.012684 13 1 0 -3.327189 -1.892356 -0.039088 14 1 0 -0.910215 -2.352674 -0.023791 15 1 0 1.150846 -1.656154 0.046156 16 8 0 2.070099 1.333662 -0.041829 17 1 0 2.947817 1.744412 -0.058840 18 1 0 4.028512 -0.380421 -0.881267 19 1 0 4.031154 -0.333887 0.889492 20 1 0 3.366441 -1.740745 0.041601 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6434058 0.7713323 0.6392240 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.6365059033 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 1.99D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000028 0.000000 -0.000002 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) = -440.751928668 A.U. after 7 cycles NFock= 7 Conv=0.84D-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 6 -0.000001876 -0.000003729 0.000012118 2 6 -0.000004699 0.000008873 -0.000015860 3 7 0.000002829 0.000006926 0.000007692 4 6 0.000008582 -0.000005822 0.000002197 5 6 -0.000003984 -0.000003352 -0.000000913 6 6 0.000001122 0.000000335 0.000002979 7 6 0.000001346 0.000002635 -0.000001447 8 6 -0.000003223 -0.000001310 -0.000002124 9 6 -0.000002380 0.000004328 -0.000011012 10 1 -0.000009744 0.000002600 -0.000014229 11 1 -0.000000120 0.000001387 0.000000187 12 1 -0.000000636 -0.000001931 0.000000050 13 1 -0.000000482 0.000000065 0.000001121 14 1 0.000000148 0.000001154 0.000000003 15 1 -0.000003198 -0.000001192 0.000003742 16 8 0.000011911 -0.000018495 0.000039852 17 1 0.000002939 0.000006887 -0.000001538 18 1 -0.000003600 -0.000007919 -0.000007529 19 1 -0.000005178 0.000011020 -0.000009316 20 1 0.000010242 -0.000002459 -0.000005971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039852 RMS 0.000008102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073519 RMS 0.000015888 Search for a local minimum. Step number 14 out of a maximum of 101 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 6 7 8 9 10 11 12 13 14 DE= -3.49D-08 DEPred=-2.38D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 5.01D-03 DXMaxT set to 2.78D-01 ITU= 0 0 0 0 1 1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00072 0.00120 0.01628 0.01882 0.01980 Eigenvalues --- 0.02179 0.02202 0.02210 0.02218 0.02229 Eigenvalues --- 0.02236 0.02256 0.02652 0.02863 0.03593 Eigenvalues --- 0.07072 0.07198 0.15527 0.15851 0.15961 Eigenvalues --- 0.15989 0.16000 0.16001 0.16001 0.16017 Eigenvalues --- 0.16094 0.16340 0.21999 0.22002 0.23259 Eigenvalues --- 0.23937 0.24842 0.26045 0.30992 0.31616 Eigenvalues --- 0.33319 0.35320 0.35393 0.35702 0.35706 Eigenvalues --- 0.35732 0.36598 0.40591 0.42240 0.42829 Eigenvalues --- 0.45379 0.46552 0.46722 0.47199 0.47932 Eigenvalues --- 0.53674 0.64076 0.66257 2.08837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.05046889D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.72627 -1.72627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00249896 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81344 0.00001 -0.00001 0.00000 -0.00001 2.81343 R2 2.06711 0.00001 -0.00008 0.00001 -0.00007 2.06704 R3 2.06712 0.00001 -0.00006 0.00003 -0.00004 2.06708 R4 2.05646 0.00001 -0.00006 0.00002 -0.00004 2.05642 R5 2.46402 -0.00001 -0.00003 0.00000 -0.00003 2.46399 R6 2.48000 0.00001 -0.00002 0.00001 -0.00001 2.47999 R7 2.71011 -0.00003 0.00004 -0.00001 0.00003 2.71015 R8 1.91545 -0.00000 0.00002 -0.00000 0.00001 1.91546 R9 2.63976 -0.00001 0.00002 -0.00001 0.00001 2.63978 R10 2.63615 -0.00001 -0.00002 0.00000 -0.00002 2.63613 R11 2.61760 0.00000 -0.00001 0.00000 -0.00001 2.61759 R12 2.05073 0.00000 -0.00000 0.00000 -0.00000 2.05073 R13 2.62977 0.00000 0.00001 -0.00000 0.00001 2.62978 R14 2.04502 -0.00000 0.00000 -0.00000 0.00000 2.04502 R15 2.62825 0.00000 -0.00002 0.00000 -0.00001 2.62824 R16 2.04553 -0.00000 -0.00000 -0.00000 -0.00000 2.04553 R17 2.62540 -0.00000 0.00002 -0.00000 0.00002 2.62542 R18 2.04543 0.00000 -0.00000 -0.00000 -0.00000 2.04543 R19 2.03541 0.00001 0.00000 0.00000 0.00000 2.03541 R20 1.83157 -0.00000 -0.00000 0.00000 -0.00000 1.83156 A1 1.91322 0.00001 0.00004 0.00002 0.00006 1.91328 A2 1.91342 0.00001 -0.00011 0.00002 -0.00009 1.91333 A3 1.95762 -0.00000 0.00003 -0.00001 0.00002 1.95763 A4 1.88722 -0.00000 0.00003 -0.00000 0.00003 1.88725 A5 1.89558 -0.00000 0.00005 -0.00001 0.00004 1.89562 A6 1.89535 -0.00000 -0.00003 -0.00002 -0.00005 1.89530 A7 2.12237 0.00003 -0.00005 0.00002 -0.00003 2.12234 A8 2.09791 0.00003 -0.00010 0.00004 -0.00006 2.09785 A9 2.06290 -0.00006 0.00015 -0.00006 0.00009 2.06299 A10 2.32468 -0.00007 0.00008 -0.00006 0.00001 2.32469 A11 1.98832 0.00004 -0.00005 0.00003 -0.00002 1.98830 A12 1.97017 0.00004 -0.00002 0.00003 0.00001 1.97018 A13 2.00471 0.00004 -0.00005 0.00003 -0.00002 2.00469 A14 2.16758 -0.00006 0.00007 -0.00004 0.00002 2.16760 A15 2.11089 0.00002 -0.00002 0.00001 -0.00000 2.11089 A16 2.08946 -0.00001 0.00001 -0.00001 -0.00000 2.08946 A17 2.10207 0.00000 -0.00001 0.00000 -0.00001 2.10206 A18 2.09166 0.00001 0.00000 0.00001 0.00001 2.09167 A19 2.09238 -0.00000 0.00001 -0.00000 0.00001 2.09239 A20 2.08819 0.00000 -0.00001 0.00000 -0.00001 2.08819 A21 2.10261 0.00000 0.00000 -0.00000 -0.00000 2.10261 A22 2.09394 0.00000 -0.00001 0.00001 -0.00001 2.09393 A23 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A24 2.09465 -0.00000 0.00001 -0.00000 0.00001 2.09466 A25 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A26 2.09528 0.00000 0.00002 -0.00000 0.00001 2.09529 A27 2.07669 0.00000 -0.00002 0.00001 -0.00001 2.07667 A28 2.06848 -0.00000 0.00001 -0.00001 0.00001 2.06848 A29 2.12494 -0.00001 0.00005 -0.00002 0.00003 2.12497 A30 2.08977 0.00001 -0.00006 0.00002 -0.00004 2.08973 A31 1.95673 -0.00000 0.00003 -0.00002 0.00001 1.95674 D1 2.11073 -0.00000 0.00039 0.00014 0.00053 2.11126 D2 -1.03086 0.00000 0.00007 0.00023 0.00030 -1.03055 D3 -2.10342 -0.00000 0.00039 0.00016 0.00055 -2.10288 D4 1.03818 0.00000 0.00007 0.00025 0.00032 1.03850 D5 0.00358 -0.00000 0.00029 0.00014 0.00043 0.00401 D6 -3.13801 0.00000 -0.00003 0.00023 0.00020 -3.13781 D7 -3.13911 -0.00000 0.00009 -0.00012 -0.00003 -3.13914 D8 -0.00361 -0.00000 -0.00016 -0.00013 -0.00029 -0.00389 D9 0.00247 -0.00001 0.00040 -0.00020 0.00020 0.00267 D10 3.13798 -0.00001 0.00015 -0.00021 -0.00006 3.13791 D11 0.00240 -0.00001 0.00108 -0.00042 0.00065 0.00305 D12 -3.13919 -0.00000 0.00077 -0.00034 0.00043 -3.13876 D13 3.09600 -0.00001 -0.00416 -0.00004 -0.00420 3.09180 D14 -0.04987 -0.00001 -0.00456 -0.00005 -0.00461 -0.05447 D15 -0.03955 -0.00000 -0.00391 -0.00003 -0.00394 -0.04349 D16 3.09777 -0.00001 -0.00431 -0.00004 -0.00435 3.09342 D17 3.13968 0.00000 -0.00026 0.00001 -0.00025 3.13943 D18 -0.00307 0.00000 -0.00035 0.00002 -0.00034 -0.00341 D19 0.00220 0.00000 0.00013 0.00002 0.00015 0.00235 D20 -3.14055 0.00000 0.00003 0.00003 0.00006 -3.14049 D21 -3.13876 -0.00000 0.00036 -0.00000 0.00036 -3.13840 D22 0.00106 -0.00000 0.00024 -0.00000 0.00024 0.00130 D23 -0.00168 -0.00000 -0.00007 -0.00001 -0.00008 -0.00176 D24 3.13814 -0.00000 -0.00018 -0.00001 -0.00020 3.13794 D25 -0.00104 -0.00000 -0.00009 -0.00001 -0.00010 -0.00113 D26 3.14084 -0.00000 -0.00006 -0.00001 -0.00007 3.14076 D27 -3.14148 -0.00000 0.00001 -0.00002 -0.00001 -3.14149 D28 0.00039 -0.00000 0.00003 -0.00002 0.00001 0.00041 D29 -0.00059 -0.00000 -0.00001 -0.00001 -0.00002 -0.00061 D30 -3.14124 -0.00000 0.00014 -0.00003 0.00011 -3.14113 D31 3.14072 -0.00000 -0.00004 -0.00001 -0.00004 3.14067 D32 0.00007 -0.00000 0.00011 -0.00003 0.00009 0.00016 D33 0.00111 0.00000 0.00007 0.00001 0.00009 0.00120 D34 -3.13995 0.00000 0.00010 0.00002 0.00011 -3.13983 D35 -3.14143 0.00000 -0.00007 0.00003 -0.00004 -3.14147 D36 0.00070 0.00000 -0.00005 0.00003 -0.00002 0.00068 D37 0.00002 0.00000 -0.00004 -0.00000 -0.00004 -0.00001 D38 -3.13984 0.00000 0.00008 -0.00000 0.00008 -3.13976 D39 3.14109 -0.00000 -0.00006 -0.00001 -0.00006 3.14102 D40 0.00123 0.00000 0.00006 -0.00001 0.00005 0.00128 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.011900 0.001800 NO RMS Displacement 0.002499 0.001200 NO Predicted change in Energy=-3.525290D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006792 0.001650 0.001142 2 6 0 0.017961 0.026020 1.489540 3 7 0 1.139400 0.010622 2.154567 4 6 0 1.450807 0.024155 3.554433 5 6 0 2.812279 -0.065085 3.854079 6 6 0 3.226335 -0.058232 5.175894 7 6 0 2.285526 0.038723 6.196717 8 6 0 0.932379 0.129231 5.888271 9 6 0 0.498104 0.123222 4.568591 10 1 0 -0.554530 0.196030 4.352280 11 1 0 0.199664 0.206336 6.681215 12 1 0 2.606852 0.044698 7.230355 13 1 0 4.281294 -0.128200 5.406708 14 1 0 3.546496 -0.140813 3.058562 15 1 0 1.964995 -0.022376 1.567433 16 8 0 -1.104838 0.064223 2.167870 17 1 0 -1.881417 0.070314 1.587974 18 1 0 -0.563708 -0.874759 -0.342680 19 1 0 -0.514374 0.895646 -0.372547 20 1 0 0.993658 -0.033226 -0.425576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488804 0.000000 3 N 2.439483 1.303888 0.000000 4 C 3.840701 2.513332 1.434149 0.000000 5 C 4.774592 3.661632 2.385915 1.396909 0.000000 6 C 6.102029 4.887737 3.672663 2.405914 1.385167 7 C 6.606153 5.224895 4.201591 2.771034 2.403373 8 C 5.962936 4.493956 3.741319 2.393033 2.776638 9 C 4.596878 3.117777 2.500289 1.394981 2.429278 10 H 4.389784 2.924368 2.780957 2.165059 3.413472 11 H 6.686396 5.197982 4.627304 3.372731 3.859032 12 H 7.687295 6.297591 5.283767 3.853474 3.384301 13 H 6.901064 5.791718 4.524067 3.386117 2.138375 14 H 4.689773 3.865258 2.575703 2.159864 1.085198 15 H 2.518291 1.949192 1.013618 2.052979 2.438947 16 O 2.429884 1.312352 2.244918 2.907832 4.266594 17 H 2.457025 1.902442 3.074074 3.869472 5.213860 18 H 1.093829 2.122916 3.149718 4.478148 5.446617 19 H 1.093852 2.122970 3.147149 4.476897 5.463880 20 H 1.088211 2.150154 2.584628 4.006589 4.650144 6 7 8 9 10 6 C 0.000000 7 C 1.391619 0.000000 8 C 2.409328 1.390805 0.000000 9 C 2.800891 2.419259 1.389312 0.000000 10 H 3.877878 3.390076 2.138838 1.077093 0.000000 11 H 3.390682 2.147942 1.082394 2.135218 2.448030 12 H 2.148293 1.082447 2.147602 3.396759 4.277914 13 H 1.082177 2.152921 3.393141 3.883063 4.960054 14 H 2.142992 3.386782 3.861836 3.412124 4.313419 15 H 3.822729 4.640770 4.445100 3.343638 3.761792 16 O 5.274682 5.265627 4.242153 2.887276 2.256515 17 H 6.243303 6.213286 5.139404 3.814315 3.068847 18 H 6.744317 7.191405 6.486218 5.122889 4.815530 19 H 6.759289 7.192287 6.471347 5.102606 4.776512 20 H 6.030086 6.747508 6.316234 5.021130 5.027659 11 12 13 14 15 11 H 0.000000 12 H 2.474315 0.000000 13 H 4.289054 2.481802 0.000000 14 H 4.944230 4.280327 2.460462 0.000000 15 H 5.414745 5.699576 4.485139 2.176841 0.000000 16 O 4.700234 6.277402 6.287887 4.740283 3.129201 17 H 5.503681 7.209832 7.252664 5.627561 3.847583 18 H 7.147490 8.261278 7.555584 5.385248 3.281681 19 H 7.123241 8.262583 7.579345 5.416403 3.279262 20 H 7.155019 7.824432 6.695753 4.320622 2.217137 16 17 18 19 20 16 O 0.000000 17 H 0.969222 0.000000 18 H 2.734478 2.521298 0.000000 19 H 2.737450 2.528561 1.771344 0.000000 20 H 3.337536 3.511575 1.772127 1.771941 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.462312 -0.657111 0.014225 2 6 0 2.138395 0.023670 -0.003647 3 7 0 1.022848 -0.650888 0.021884 4 6 0 -0.358291 -0.264726 0.011210 5 6 0 -1.264954 -1.327135 -0.013361 6 6 0 -2.625723 -1.068476 -0.022896 7 6 0 -3.081758 0.246198 -0.006603 8 6 0 -2.171265 1.297215 0.019939 9 6 0 -0.802838 1.057405 0.029166 10 1 0 -0.115389 1.886287 0.051518 11 1 0 -2.524593 2.320215 0.034282 12 1 0 -4.144696 0.450667 -0.013576 13 1 0 -3.327055 -1.892398 -0.042713 14 1 0 -0.910068 -2.352585 -0.026173 15 1 0 1.150877 -1.655980 0.050545 16 8 0 2.070223 1.333573 -0.045773 17 1 0 2.947969 1.744184 -0.064523 18 1 0 4.028603 -0.382653 -0.880452 19 1 0 4.030966 -0.331707 0.890157 20 1 0 3.366393 -1.740629 0.045730 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6433532 0.7713035 0.6392243 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.6338429252 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 2.00D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000048 0.000001 -0.000005 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -440.751928724 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 6 0.000005151 0.000007228 0.000023231 2 6 -0.000021722 0.000023206 -0.000034255 3 7 0.000011324 0.000014484 0.000020116 4 6 0.000019259 -0.000011010 0.000001615 5 6 -0.000010827 -0.000000757 -0.000005468 6 6 0.000002750 -0.000000543 0.000008638 7 6 0.000006490 0.000006683 -0.000003703 8 6 -0.000009516 -0.000003816 -0.000007273 9 6 -0.000003703 0.000002078 -0.000011868 10 1 -0.000015499 0.000006218 -0.000023894 11 1 0.000000610 0.000001870 0.000001308 12 1 -0.000001252 -0.000004958 0.000000447 13 1 -0.000000757 0.000000937 0.000001700 14 1 0.000000670 0.000001075 0.000000239 15 1 -0.000007299 -0.000008404 0.000008739 16 8 0.000026140 -0.000031755 0.000065318 17 1 0.000003814 0.000009767 -0.000002527 18 1 -0.000014089 -0.000024926 -0.000012978 19 1 -0.000014761 0.000020487 -0.000018641 20 1 0.000023218 -0.000007866 -0.000010744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065318 RMS 0.000015567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114711 RMS 0.000025917 Search for a local minimum. Step number 15 out of a maximum of 101 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 6 7 8 9 10 11 12 13 14 15 DE= -5.56D-08 DEPred=-3.53D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 8.69D-03 DXMaxT set to 2.78D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00028 0.00121 0.01545 0.01869 0.01971 Eigenvalues --- 0.02177 0.02203 0.02210 0.02217 0.02229 Eigenvalues --- 0.02236 0.02259 0.02607 0.02804 0.03751 Eigenvalues --- 0.07150 0.07234 0.15538 0.15905 0.15962 Eigenvalues --- 0.15991 0.16000 0.16000 0.16001 0.16039 Eigenvalues --- 0.16114 0.16329 0.21999 0.22005 0.23269 Eigenvalues --- 0.23940 0.24863 0.26140 0.30980 0.31633 Eigenvalues --- 0.33705 0.35365 0.35530 0.35702 0.35706 Eigenvalues --- 0.35732 0.36769 0.40762 0.42255 0.42837 Eigenvalues --- 0.45398 0.46637 0.46730 0.47252 0.47963 Eigenvalues --- 0.53686 0.64066 0.67246 2.51920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.70948342D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00647654 RMS(Int)= 0.00001315 Iteration 2 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81343 0.00002 -0.00002 0.00001 -0.00001 2.81342 R2 2.06704 0.00003 -0.00014 -0.00000 -0.00014 2.06690 R3 2.06708 0.00003 -0.00008 0.00002 -0.00005 2.06703 R4 2.05642 0.00003 -0.00008 0.00001 -0.00007 2.05635 R5 2.46399 -0.00001 -0.00006 -0.00000 -0.00006 2.46393 R6 2.47999 0.00001 -0.00002 0.00000 -0.00002 2.47997 R7 2.71015 -0.00004 0.00007 0.00001 0.00008 2.71023 R8 1.91546 -0.00001 0.00002 -0.00000 0.00002 1.91548 R9 2.63978 -0.00001 0.00002 -0.00001 0.00002 2.63979 R10 2.63613 -0.00002 -0.00004 -0.00001 -0.00005 2.63609 R11 2.61759 0.00001 -0.00002 0.00000 -0.00002 2.61757 R12 2.05073 0.00000 -0.00000 -0.00000 -0.00001 2.05072 R13 2.62978 0.00000 0.00002 0.00000 0.00002 2.62980 R14 2.04502 -0.00000 0.00000 0.00000 0.00000 2.04502 R15 2.62824 0.00001 -0.00003 0.00000 -0.00003 2.62821 R16 2.04553 -0.00000 -0.00000 0.00000 0.00000 2.04553 R17 2.62542 -0.00001 0.00003 0.00000 0.00003 2.62545 R18 2.04543 0.00000 -0.00000 0.00000 -0.00000 2.04543 R19 2.03541 0.00002 0.00001 0.00000 0.00001 2.03542 R20 1.83156 -0.00000 -0.00001 -0.00000 -0.00001 1.83156 A1 1.91328 0.00000 0.00011 0.00003 0.00014 1.91342 A2 1.91333 0.00001 -0.00018 -0.00001 -0.00019 1.91313 A3 1.95763 -0.00000 0.00003 -0.00000 0.00003 1.95766 A4 1.88725 -0.00001 0.00006 -0.00000 0.00006 1.88731 A5 1.89562 -0.00001 0.00008 0.00001 0.00009 1.89572 A6 1.89530 -0.00000 -0.00010 -0.00002 -0.00013 1.89518 A7 2.12234 0.00005 -0.00007 0.00001 -0.00005 2.12229 A8 2.09785 0.00006 -0.00012 0.00001 -0.00010 2.09775 A9 2.06299 -0.00011 0.00018 -0.00003 0.00015 2.06315 A10 2.32469 -0.00011 0.00003 -0.00005 -0.00003 2.32466 A11 1.98830 0.00006 -0.00004 0.00002 -0.00002 1.98828 A12 1.97018 0.00005 0.00001 0.00003 0.00005 1.97022 A13 2.00469 0.00007 -0.00004 0.00003 -0.00001 2.00467 A14 2.16760 -0.00010 0.00004 -0.00004 0.00001 2.16761 A15 2.11089 0.00003 -0.00001 0.00001 0.00000 2.11089 A16 2.08946 -0.00002 -0.00000 -0.00001 -0.00001 2.08945 A17 2.10206 0.00001 -0.00002 0.00000 -0.00002 2.10204 A18 2.09167 0.00001 0.00002 0.00001 0.00003 2.09169 A19 2.09239 -0.00000 0.00001 0.00000 0.00001 2.09240 A20 2.08819 0.00000 -0.00001 0.00000 -0.00001 2.08818 A21 2.10261 0.00000 -0.00000 -0.00000 -0.00000 2.10261 A22 2.09393 0.00000 -0.00001 0.00000 -0.00001 2.09392 A23 2.09459 -0.00000 -0.00000 -0.00000 -0.00001 2.09458 A24 2.09466 -0.00000 0.00002 -0.00000 0.00002 2.09468 A25 2.11122 -0.00001 -0.00000 -0.00001 -0.00001 2.11121 A26 2.09529 0.00000 0.00003 0.00000 0.00003 2.09532 A27 2.07667 0.00000 -0.00003 0.00000 -0.00003 2.07665 A28 2.06848 -0.00001 0.00001 -0.00000 0.00001 2.06849 A29 2.12497 -0.00002 0.00006 -0.00001 0.00005 2.12502 A30 2.08973 0.00002 -0.00007 0.00001 -0.00006 2.08967 A31 1.95674 -0.00001 0.00003 -0.00001 0.00002 1.95676 D1 2.11126 -0.00001 0.00107 0.00035 0.00141 2.11267 D2 -1.03055 0.00000 0.00060 0.00039 0.00100 -1.02956 D3 -2.10288 -0.00001 0.00109 0.00036 0.00145 -2.10142 D4 1.03850 0.00000 0.00063 0.00040 0.00104 1.03953 D5 0.00401 0.00000 0.00086 0.00032 0.00118 0.00519 D6 -3.13781 0.00001 0.00040 0.00037 0.00077 -3.13704 D7 -3.13914 0.00000 -0.00006 -0.00001 -0.00007 -3.13921 D8 -0.00389 -0.00000 -0.00058 -0.00030 -0.00088 -0.00477 D9 0.00267 -0.00001 0.00039 -0.00005 0.00034 0.00301 D10 3.13791 -0.00001 -0.00012 -0.00035 -0.00047 3.13744 D11 0.00305 -0.00001 0.00130 -0.00006 0.00125 0.00429 D12 -3.13876 -0.00000 0.00086 -0.00001 0.00084 -3.13791 D13 3.09180 -0.00001 -0.00839 -0.00250 -0.01090 3.08090 D14 -0.05447 -0.00001 -0.00922 -0.00274 -0.01195 -0.06643 D15 -0.04349 -0.00000 -0.00788 -0.00221 -0.01009 -0.05358 D16 3.09342 -0.00000 -0.00870 -0.00244 -0.01115 3.08227 D17 3.13943 0.00000 -0.00050 -0.00011 -0.00061 3.13881 D18 -0.00341 0.00000 -0.00067 -0.00017 -0.00084 -0.00425 D19 0.00235 0.00000 0.00029 0.00012 0.00041 0.00276 D20 -3.14049 0.00000 0.00012 0.00006 0.00018 -3.14031 D21 -3.13840 -0.00000 0.00071 0.00016 0.00087 -3.13753 D22 0.00130 -0.00000 0.00048 0.00008 0.00056 0.00186 D23 -0.00176 -0.00000 -0.00016 -0.00009 -0.00025 -0.00201 D24 3.13794 -0.00000 -0.00039 -0.00016 -0.00056 3.13739 D25 -0.00113 -0.00000 -0.00019 -0.00006 -0.00025 -0.00138 D26 3.14076 -0.00000 -0.00014 -0.00005 -0.00019 3.14057 D27 -3.14149 0.00000 -0.00002 0.00000 -0.00002 -3.14151 D28 0.00041 -0.00000 0.00003 0.00001 0.00003 0.00044 D29 -0.00061 -0.00000 -0.00004 -0.00003 -0.00007 -0.00068 D30 -3.14113 -0.00000 0.00022 0.00001 0.00023 -3.14089 D31 3.14067 -0.00000 -0.00009 -0.00003 -0.00012 3.14055 D32 0.00016 -0.00000 0.00017 0.00000 0.00018 0.00033 D33 0.00120 0.00000 0.00017 0.00006 0.00023 0.00143 D34 -3.13983 0.00000 0.00023 0.00009 0.00032 -3.13952 D35 -3.14147 0.00000 -0.00009 0.00002 -0.00007 -3.14154 D36 0.00068 0.00000 -0.00003 0.00005 0.00002 0.00070 D37 -0.00001 0.00000 -0.00007 0.00000 -0.00007 -0.00009 D38 -3.13976 0.00000 0.00016 0.00008 0.00023 -3.13953 D39 3.14102 0.00000 -0.00013 -0.00003 -0.00016 3.14086 D40 0.00128 0.00000 0.00010 0.00005 0.00015 0.00142 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.030730 0.001800 NO RMS Displacement 0.006477 0.001200 NO Predicted change in Energy=-8.548107D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006686 0.003542 0.001134 2 6 0 0.017900 0.023733 1.489592 3 7 0 1.139431 0.014277 2.154516 4 6 0 1.450785 0.025976 3.554453 5 6 0 2.811911 -0.068367 3.854141 6 6 0 3.225943 -0.062951 5.175960 7 6 0 2.285499 0.037941 6.196753 8 6 0 0.932754 0.133894 5.888250 9 6 0 0.498488 0.129212 4.568543 10 1 0 -0.553835 0.206483 4.352239 11 1 0 0.200327 0.214361 6.681126 12 1 0 2.606848 0.043017 7.230388 13 1 0 4.280612 -0.137053 5.406812 14 1 0 3.545825 -0.147147 3.058646 15 1 0 1.965185 -0.012012 1.567248 16 8 0 -1.105191 0.052528 2.167887 17 1 0 -1.881756 0.054053 1.587949 18 1 0 -0.558601 -0.874879 -0.345371 19 1 0 -0.519260 0.895813 -0.369771 20 1 0 0.993909 -0.024241 -0.425667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488798 0.000000 3 N 2.439417 1.303858 0.000000 4 C 3.840677 2.513327 1.434190 0.000000 5 C 4.774445 3.661430 2.385947 1.396917 0.000000 6 C 6.101896 4.887572 3.672686 2.405905 1.385156 7 C 6.606133 5.224899 4.201632 2.771036 2.403381 8 C 5.963026 4.494139 3.741363 2.393034 2.776642 9 C 4.596979 3.118017 2.500309 1.394957 2.429266 10 H 4.390064 2.924897 2.781021 2.165074 3.413486 11 H 6.686523 5.198234 4.627326 3.372717 3.859034 12 H 7.687277 6.297600 5.283807 3.853476 3.384303 13 H 6.900873 5.791475 4.524086 3.386110 2.138362 14 H 4.689501 3.864891 2.575702 2.159858 1.085195 15 H 2.518181 1.949161 1.013629 2.053054 2.439262 16 O 2.429801 1.312344 2.244988 2.907969 4.266352 17 H 2.456913 1.902443 3.074110 3.869594 5.213552 18 H 1.093755 2.122957 3.150134 4.478593 5.444879 19 H 1.093823 2.122804 3.146488 4.476296 5.465142 20 H 1.088174 2.150143 2.584570 4.006571 4.650143 6 7 8 9 10 6 C 0.000000 7 C 1.391630 0.000000 8 C 2.409320 1.390791 0.000000 9 C 2.800873 2.419257 1.389329 0.000000 10 H 3.877864 3.390052 2.138819 1.077099 0.000000 11 H 3.390690 2.147948 1.082393 2.135218 2.447966 12 H 2.148298 1.082448 2.147599 3.396768 4.277894 13 H 1.082179 2.152930 3.393133 3.883047 4.960043 14 H 2.142996 3.386797 3.861837 3.412099 4.313426 15 H 3.822944 4.640841 4.445026 3.343488 3.761565 16 O 5.274520 5.265810 4.242752 2.888047 2.258116 17 H 6.243085 6.213481 5.140081 3.815122 3.070490 18 H 6.742929 7.191768 6.488436 5.125640 4.820467 19 H 6.760245 7.191791 6.469289 5.100043 4.772185 20 H 6.030066 6.747482 6.316193 5.021068 5.027636 11 12 13 14 15 11 H 0.000000 12 H 2.474346 0.000000 13 H 4.289067 2.481802 0.000000 14 H 4.944229 4.280336 2.460467 0.000000 15 H 5.414583 5.699641 4.485431 2.177372 0.000000 16 O 4.701052 6.277598 6.287564 4.739754 3.129240 17 H 5.504654 7.210049 7.252243 5.626906 3.847565 18 H 7.150809 8.261642 7.553144 5.381750 3.282095 19 H 7.120206 8.262096 7.581194 5.419107 3.278515 20 H 7.154943 7.824403 6.695742 4.320627 2.217034 16 17 18 19 20 16 O 0.000000 17 H 0.969218 0.000000 18 H 2.734102 2.520195 0.000000 19 H 2.737546 2.529353 1.771297 0.000000 20 H 3.337460 3.511443 1.772095 1.771808 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.462284 -0.656932 0.017832 2 6 0 2.138372 0.023708 -0.004629 3 7 0 1.022890 -0.650666 0.026441 4 6 0 -0.358299 -0.264597 0.013492 5 6 0 -1.264777 -1.327035 -0.016539 6 6 0 -2.625544 -1.068501 -0.027948 7 6 0 -3.081793 0.246057 -0.007799 8 6 0 -2.171500 1.297066 0.024549 9 6 0 -0.803047 1.057378 0.035543 10 1 0 -0.115798 1.886292 0.062632 11 1 0 -2.524956 2.319971 0.042193 12 1 0 -4.144746 0.450403 -0.016010 13 1 0 -3.326729 -1.892434 -0.052176 14 1 0 -0.909714 -2.352378 -0.032342 15 1 0 1.150992 -1.655546 0.061809 16 8 0 2.070330 1.333275 -0.056126 17 1 0 2.948098 1.743616 -0.079124 18 1 0 4.028865 -0.388197 -0.878308 19 1 0 4.030536 -0.325944 0.891894 20 1 0 3.366402 -1.740190 0.056347 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6432164 0.7712478 0.6392481 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.6295236886 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 2.01D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000122 0.000002 -0.000017 Ang= 0.01 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) = -440.751928844 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 6 0.000019488 0.000036378 0.000042769 2 6 -0.000058160 0.000043002 -0.000068062 3 7 0.000029597 0.000033065 0.000041029 4 6 0.000041048 -0.000025431 0.000002953 5 6 -0.000024826 0.000005025 -0.000015229 6 6 0.000004893 -0.000002697 0.000021917 7 6 0.000017567 0.000013919 -0.000008819 8 6 -0.000022820 -0.000007647 -0.000017794 9 6 -0.000004789 -0.000003610 -0.000013095 10 1 -0.000027914 0.000013914 -0.000043635 11 1 0.000002479 0.000002644 0.000003400 12 1 -0.000002901 -0.000010683 0.000000681 13 1 -0.000001398 0.000003173 0.000002546 14 1 0.000001803 0.000000740 0.000000611 15 1 -0.000014068 -0.000020525 0.000017247 16 8 0.000055243 -0.000051752 0.000112246 17 1 0.000004310 0.000014049 -0.000003677 18 1 -0.000035070 -0.000058798 -0.000021739 19 1 -0.000031465 0.000033410 -0.000035012 20 1 0.000046984 -0.000018177 -0.000018336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112246 RMS 0.000030645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200616 RMS 0.000046267 Search for a local minimum. Step number 16 out of a maximum of 101 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 6 7 8 9 10 11 12 13 14 15 16 DE= -1.20D-07 DEPred=-8.55D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 2.24D-02 DXMaxT set to 2.78D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00016 0.00121 0.01502 0.01859 0.01969 Eigenvalues --- 0.02176 0.02203 0.02210 0.02217 0.02229 Eigenvalues --- 0.02237 0.02261 0.02572 0.02792 0.03752 Eigenvalues --- 0.07149 0.07345 0.15553 0.15944 0.15972 Eigenvalues --- 0.15992 0.16000 0.16001 0.16002 0.16064 Eigenvalues --- 0.16195 0.16313 0.21999 0.22008 0.23270 Eigenvalues --- 0.23940 0.24854 0.26152 0.30991 0.31688 Eigenvalues --- 0.33876 0.35364 0.35525 0.35703 0.35708 Eigenvalues --- 0.35732 0.36767 0.40758 0.42244 0.42834 Eigenvalues --- 0.45403 0.46674 0.46729 0.47310 0.47991 Eigenvalues --- 0.53697 0.64075 0.67842 2.89065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.27107129D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.35721 -1.35721 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00880200 RMS(Int)= 0.00002425 Iteration 2 RMS(Cart)= 0.00004147 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81342 0.00003 -0.00001 0.00001 -0.00000 2.81342 R2 2.06690 0.00007 -0.00019 0.00004 -0.00015 2.06674 R3 2.06703 0.00005 -0.00007 0.00006 -0.00001 2.06701 R4 2.05635 0.00005 -0.00009 0.00004 -0.00005 2.05630 R5 2.46393 -0.00000 -0.00008 0.00001 -0.00006 2.46387 R6 2.47997 0.00000 -0.00002 0.00001 -0.00001 2.47996 R7 2.71023 -0.00007 0.00011 -0.00001 0.00010 2.71033 R8 1.91548 -0.00002 0.00003 -0.00001 0.00002 1.91550 R9 2.63979 -0.00003 0.00002 -0.00001 0.00001 2.63980 R10 2.63609 -0.00004 -0.00006 0.00000 -0.00006 2.63603 R11 2.61757 0.00002 -0.00003 0.00001 -0.00002 2.61755 R12 2.05072 0.00000 -0.00001 -0.00000 -0.00001 2.05071 R13 2.62980 0.00000 0.00003 -0.00000 0.00002 2.62982 R14 2.04502 -0.00000 0.00000 -0.00000 0.00000 2.04502 R15 2.62821 0.00002 -0.00004 0.00001 -0.00003 2.62819 R16 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 R17 2.62545 -0.00002 0.00005 -0.00001 0.00004 2.62549 R18 2.04543 0.00000 -0.00000 -0.00000 -0.00000 2.04543 R19 2.03542 0.00004 0.00001 0.00001 0.00002 2.03544 R20 1.83156 -0.00000 -0.00001 0.00000 -0.00001 1.83155 A1 1.91342 -0.00001 0.00019 -0.00000 0.00019 1.91361 A2 1.91313 0.00003 -0.00026 0.00004 -0.00022 1.91291 A3 1.95766 -0.00001 0.00004 -0.00001 0.00003 1.95769 A4 1.88731 -0.00001 0.00008 -0.00002 0.00006 1.88737 A5 1.89572 -0.00001 0.00012 -0.00002 0.00011 1.89582 A6 1.89518 0.00000 -0.00017 0.00001 -0.00016 1.89501 A7 2.12229 0.00009 -0.00007 0.00003 -0.00004 2.12225 A8 2.09775 0.00010 -0.00014 0.00006 -0.00008 2.09767 A9 2.06315 -0.00019 0.00021 -0.00009 0.00012 2.06327 A10 2.32466 -0.00020 -0.00004 -0.00009 -0.00013 2.32453 A11 1.98828 0.00011 -0.00003 0.00005 0.00002 1.98830 A12 1.97022 0.00009 0.00006 0.00005 0.00011 1.97033 A13 2.00467 0.00012 -0.00002 0.00005 0.00004 2.00471 A14 2.16761 -0.00017 0.00001 -0.00007 -0.00007 2.16754 A15 2.11089 0.00005 0.00000 0.00002 0.00002 2.11091 A16 2.08945 -0.00003 -0.00001 -0.00001 -0.00003 2.08942 A17 2.10204 0.00002 -0.00002 0.00001 -0.00002 2.10203 A18 2.09169 0.00001 0.00004 0.00001 0.00004 2.09174 A19 2.09240 -0.00001 0.00002 -0.00000 0.00001 2.09241 A20 2.08818 0.00001 -0.00001 0.00001 -0.00001 2.08817 A21 2.10261 0.00000 -0.00001 -0.00000 -0.00001 2.10260 A22 2.09392 0.00001 -0.00001 0.00001 -0.00000 2.09392 A23 2.09458 -0.00000 -0.00001 -0.00000 -0.00001 2.09457 A24 2.09468 -0.00001 0.00002 -0.00001 0.00002 2.09469 A25 2.11121 -0.00001 -0.00001 -0.00001 -0.00002 2.11119 A26 2.09532 0.00000 0.00004 -0.00001 0.00004 2.09536 A27 2.07665 0.00001 -0.00003 0.00001 -0.00002 2.07663 A28 2.06849 -0.00001 0.00001 -0.00000 0.00001 2.06850 A29 2.12502 -0.00003 0.00007 -0.00003 0.00004 2.12507 A30 2.08967 0.00004 -0.00009 0.00004 -0.00005 2.08961 A31 1.95676 -0.00001 0.00002 -0.00002 0.00001 1.95677 D1 2.11267 -0.00001 0.00192 0.00017 0.00209 2.11476 D2 -1.02956 0.00001 0.00135 0.00035 0.00171 -1.02785 D3 -2.10142 -0.00001 0.00197 0.00017 0.00214 -2.09928 D4 1.03953 0.00000 0.00141 0.00036 0.00176 1.04130 D5 0.00519 0.00000 0.00161 0.00020 0.00180 0.00699 D6 -3.13704 0.00002 0.00104 0.00038 0.00142 -3.13562 D7 -3.13921 0.00001 -0.00009 -0.00002 -0.00011 -3.13931 D8 -0.00477 -0.00000 -0.00119 -0.00016 -0.00135 -0.00613 D9 0.00301 -0.00001 0.00047 -0.00020 0.00026 0.00327 D10 3.13744 -0.00002 -0.00064 -0.00034 -0.00098 3.13646 D11 0.00429 -0.00002 0.00169 -0.00052 0.00117 0.00547 D12 -3.13791 -0.00000 0.00114 -0.00034 0.00081 -3.13711 D13 3.08090 -0.00001 -0.01479 -0.00005 -0.01484 3.06607 D14 -0.06643 -0.00001 -0.01622 -0.00004 -0.01627 -0.08269 D15 -0.05358 0.00000 -0.01369 0.00009 -0.01360 -0.06719 D16 3.08227 0.00000 -0.01513 0.00009 -0.01503 3.06724 D17 3.13881 0.00000 -0.00083 0.00003 -0.00080 3.13802 D18 -0.00425 0.00000 -0.00114 0.00002 -0.00112 -0.00537 D19 0.00276 0.00000 0.00055 0.00003 0.00058 0.00334 D20 -3.14031 0.00000 0.00025 0.00001 0.00026 -3.14005 D21 -3.13753 -0.00000 0.00118 -0.00004 0.00114 -3.13639 D22 0.00186 -0.00001 0.00076 -0.00004 0.00072 0.00259 D23 -0.00201 -0.00001 -0.00034 -0.00004 -0.00037 -0.00238 D24 3.13739 -0.00001 -0.00076 -0.00003 -0.00079 3.13660 D25 -0.00138 -0.00000 -0.00033 -0.00000 -0.00034 -0.00172 D26 3.14057 -0.00000 -0.00026 -0.00001 -0.00027 3.14030 D27 -3.14151 0.00000 -0.00003 0.00001 -0.00002 -3.14153 D28 0.00044 0.00000 0.00005 0.00000 0.00005 0.00049 D29 -0.00068 -0.00000 -0.00009 -0.00001 -0.00010 -0.00078 D30 -3.14089 -0.00001 0.00031 -0.00005 0.00026 -3.14063 D31 3.14055 -0.00000 -0.00016 -0.00000 -0.00017 3.14039 D32 0.00033 -0.00000 0.00024 -0.00004 0.00020 0.00053 D33 0.00143 0.00000 0.00031 -0.00000 0.00031 0.00174 D34 -3.13952 0.00000 0.00043 0.00001 0.00044 -3.13908 D35 -3.14154 0.00000 -0.00010 0.00004 -0.00005 3.14159 D36 0.00070 0.00001 0.00002 0.00006 0.00008 0.00078 D37 -0.00009 0.00000 -0.00010 0.00002 -0.00007 -0.00016 D38 -3.13953 0.00000 0.00031 0.00002 0.00034 -3.13919 D39 3.14086 0.00000 -0.00021 0.00001 -0.00020 3.14066 D40 0.00142 0.00000 0.00020 0.00001 0.00021 0.00163 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.041701 0.001800 NO RMS Displacement 0.008802 0.001200 NO Predicted change in Energy=-1.135863D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006653 0.006139 0.001149 2 6 0 0.017915 0.020624 1.489673 3 7 0 1.139562 0.019275 2.154400 4 6 0 1.450839 0.028488 3.554427 5 6 0 2.811445 -0.072781 3.854235 6 6 0 3.225357 -0.069341 5.176089 7 6 0 2.285372 0.036872 6.196783 8 6 0 0.933223 0.140231 5.888132 9 6 0 0.499059 0.137388 4.568366 10 1 0 -0.552792 0.220748 4.351967 11 1 0 0.201174 0.225255 6.680880 12 1 0 2.606683 0.040657 7.230436 13 1 0 4.279591 -0.149065 5.407063 14 1 0 3.544968 -0.155694 3.058807 15 1 0 1.965443 0.002002 1.566958 16 8 0 -1.105366 0.036360 2.168071 17 1 0 -1.881937 0.031986 1.588163 18 1 0 -0.551913 -0.874902 -0.348968 19 1 0 -0.525930 0.896091 -0.365961 20 1 0 0.994052 -0.012152 -0.425841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488798 0.000000 3 N 2.439359 1.303823 0.000000 4 C 3.840647 2.513273 1.434243 0.000000 5 C 4.774325 3.661105 2.386023 1.396921 0.000000 6 C 6.101770 4.887273 3.672737 2.405882 1.385147 7 C 6.606074 5.224798 4.201672 2.771021 2.403395 8 C 5.963046 4.494278 3.741384 2.393029 2.776658 9 C 4.597004 3.118250 2.500285 1.394925 2.429256 10 H 4.390210 2.925488 2.780998 2.165079 3.413500 11 H 6.686555 5.198470 4.627312 3.372697 3.859049 12 H 7.687217 6.297498 5.283847 3.853461 3.384306 13 H 6.900717 5.791081 4.524151 3.386093 2.138352 14 H 4.689294 3.864372 2.575761 2.159847 1.085190 15 H 2.518122 1.949150 1.013640 2.053181 2.439866 16 O 2.429739 1.312338 2.245034 2.907960 4.265732 17 H 2.456821 1.902437 3.074124 3.869574 5.212858 18 H 1.093674 2.123033 3.150792 4.479244 5.442655 19 H 1.093816 2.122637 3.145615 4.475466 5.466886 20 H 1.088147 2.150142 2.584532 4.006600 4.650338 6 7 8 9 10 6 C 0.000000 7 C 1.391642 0.000000 8 C 2.409316 1.390776 0.000000 9 C 2.800851 2.419248 1.389348 0.000000 10 H 3.877852 3.390034 2.138814 1.077110 0.000000 11 H 3.390702 2.147957 1.082393 2.135222 2.447922 12 H 2.148301 1.082447 2.147595 3.396771 4.277884 13 H 1.082181 2.152937 3.393125 3.883026 4.960031 14 H 2.143010 3.386821 3.861847 3.412071 4.313421 15 H 3.823388 4.640996 4.444899 3.343211 3.761067 16 O 5.273946 5.265703 4.243287 2.888910 2.260252 17 H 6.242430 6.213362 5.140678 3.816000 3.072600 18 H 6.741139 7.192244 6.491343 5.129273 4.826929 19 H 6.761548 7.191056 6.466385 5.096451 4.766094 20 H 6.030225 6.747522 6.316104 5.020904 5.027366 11 12 13 14 15 11 H 0.000000 12 H 2.474381 0.000000 13 H 4.289080 2.481794 0.000000 14 H 4.944238 4.280352 2.460492 0.000000 15 H 5.414303 5.699794 4.486035 2.178389 0.000000 16 O 4.701933 6.277489 6.286749 4.738766 3.129278 17 H 5.505676 7.209925 7.251290 5.625772 3.847555 18 H 7.155155 8.262102 7.549978 5.377232 3.282806 19 H 7.115945 8.261372 7.583745 5.422868 3.277577 20 H 7.154753 7.824445 6.695990 4.320943 2.216991 16 17 18 19 20 16 O 0.000000 17 H 0.969214 0.000000 18 H 2.733531 2.518707 0.000000 19 H 2.737919 2.530619 1.771265 0.000000 20 H 3.337407 3.511334 1.772076 1.771676 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.462300 -0.656482 0.022773 2 6 0 2.138301 0.023754 -0.005928 3 7 0 1.022969 -0.650413 0.032667 4 6 0 -0.358286 -0.264495 0.016634 5 6 0 -1.264517 -1.326912 -0.020864 6 6 0 -2.625271 -1.068485 -0.034852 7 6 0 -3.081771 0.245909 -0.009445 8 6 0 -2.171736 1.296846 0.030853 9 6 0 -0.803267 1.057262 0.044296 10 1 0 -0.116244 1.886140 0.077887 11 1 0 -2.525354 2.319606 0.053007 12 1 0 -4.144731 0.450132 -0.019416 13 1 0 -3.326273 -1.892375 -0.065123 14 1 0 -0.909234 -2.352102 -0.040752 15 1 0 1.151218 -1.654929 0.077007 16 8 0 2.070192 1.332737 -0.070374 17 1 0 2.947920 1.742810 -0.098818 18 1 0 4.029319 -0.395330 -0.875231 19 1 0 4.029943 -0.317988 0.894344 20 1 0 3.366591 -1.739355 0.070624 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6430070 0.7711916 0.6393155 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.6266792355 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 2.03D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000165 0.000003 -0.000030 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -440.751929005 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 6 0.000036165 0.000079679 0.000059071 2 6 -0.000100033 0.000050462 -0.000099858 3 7 0.000050803 0.000057560 0.000056296 4 6 0.000065922 -0.000046941 0.000010246 5 6 -0.000041273 0.000011810 -0.000028276 6 6 0.000006674 -0.000005437 0.000037540 7 6 0.000030552 0.000020394 -0.000014769 8 6 -0.000039592 -0.000010009 -0.000029024 9 6 -0.000003312 -0.000011626 -0.000016073 10 1 -0.000042242 0.000022676 -0.000065197 11 1 0.000004605 0.000003355 0.000006023 12 1 -0.000004909 -0.000016414 0.000001378 13 1 -0.000001859 0.000006241 0.000003182 14 1 0.000002684 0.000000454 0.000001253 15 1 -0.000020688 -0.000030173 0.000025178 16 8 0.000089264 -0.000061240 0.000155814 17 1 0.000003149 0.000015285 -0.000004022 18 1 -0.000057008 -0.000094438 -0.000028156 19 1 -0.000044623 0.000036448 -0.000048306 20 1 0.000065722 -0.000028090 -0.000022300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155814 RMS 0.000046083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298267 RMS 0.000068167 Search for a local minimum. Step number 17 out of a maximum of 101 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.61D-07 DEPred=-1.14D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 3.04D-02 DXMaxT set to 2.78D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00012 0.00122 0.01486 0.01853 0.01969 Eigenvalues --- 0.02176 0.02203 0.02210 0.02217 0.02229 Eigenvalues --- 0.02237 0.02264 0.02521 0.02808 0.03698 Eigenvalues --- 0.07136 0.07451 0.15576 0.15949 0.15981 Eigenvalues --- 0.15993 0.16000 0.16001 0.16006 0.16072 Eigenvalues --- 0.16280 0.16383 0.22000 0.22012 0.23268 Eigenvalues --- 0.23942 0.24823 0.26145 0.30992 0.31768 Eigenvalues --- 0.34061 0.35368 0.35617 0.35702 0.35707 Eigenvalues --- 0.35733 0.36758 0.40781 0.42220 0.42828 Eigenvalues --- 0.45399 0.46696 0.46724 0.47357 0.48019 Eigenvalues --- 0.53708 0.64075 0.68333 3.20011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.33132531D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.26114 -1.26114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01110723 RMS(Int)= 0.00003867 Iteration 2 RMS(Cart)= 0.00006610 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81342 0.00004 -0.00000 0.00000 0.00000 2.81342 R2 2.06674 0.00011 -0.00019 0.00003 -0.00016 2.06658 R3 2.06701 0.00007 -0.00002 0.00005 0.00003 2.06704 R4 2.05630 0.00007 -0.00006 0.00004 -0.00003 2.05627 R5 2.46387 0.00000 -0.00008 0.00001 -0.00007 2.46380 R6 2.47996 -0.00000 -0.00002 0.00001 -0.00001 2.47995 R7 2.71033 -0.00010 0.00013 0.00000 0.00013 2.71045 R8 1.91550 -0.00003 0.00003 -0.00001 0.00002 1.91552 R9 2.63980 -0.00004 0.00001 -0.00002 -0.00001 2.63979 R10 2.63603 -0.00005 -0.00008 -0.00000 -0.00008 2.63595 R11 2.61755 0.00003 -0.00002 0.00001 -0.00001 2.61754 R12 2.05071 0.00000 -0.00001 -0.00000 -0.00001 2.05070 R13 2.62982 0.00000 0.00003 -0.00000 0.00003 2.62985 R14 2.04502 -0.00000 0.00000 -0.00000 0.00000 2.04503 R15 2.62819 0.00003 -0.00004 0.00001 -0.00003 2.62816 R16 2.04553 -0.00000 -0.00000 0.00000 -0.00000 2.04553 R17 2.62549 -0.00003 0.00005 -0.00001 0.00003 2.62552 R18 2.04543 0.00000 -0.00000 0.00000 -0.00000 2.04542 R19 2.03544 0.00006 0.00003 0.00001 0.00004 2.03548 R20 1.83155 -0.00000 -0.00001 0.00000 -0.00001 1.83154 A1 1.91361 -0.00003 0.00024 -0.00000 0.00024 1.91384 A2 1.91291 0.00005 -0.00028 0.00005 -0.00023 1.91268 A3 1.95769 -0.00001 0.00004 -0.00002 0.00002 1.95771 A4 1.88737 -0.00002 0.00008 -0.00002 0.00006 1.88743 A5 1.89582 -0.00000 0.00014 -0.00002 0.00012 1.89594 A6 1.89501 0.00000 -0.00021 0.00000 -0.00021 1.89481 A7 2.12225 0.00013 -0.00005 0.00003 -0.00002 2.12223 A8 2.09767 0.00015 -0.00010 0.00007 -0.00003 2.09764 A9 2.06327 -0.00028 0.00015 -0.00010 0.00005 2.06332 A10 2.32453 -0.00030 -0.00017 -0.00013 -0.00030 2.32423 A11 1.98830 0.00016 0.00002 0.00006 0.00008 1.98838 A12 1.97033 0.00014 0.00014 0.00007 0.00021 1.97054 A13 2.00471 0.00019 0.00005 0.00007 0.00012 2.00483 A14 2.16754 -0.00026 -0.00008 -0.00010 -0.00018 2.16736 A15 2.11091 0.00007 0.00003 0.00003 0.00005 2.11096 A16 2.08942 -0.00004 -0.00003 -0.00002 -0.00005 2.08937 A17 2.10203 0.00002 -0.00002 0.00001 -0.00002 2.10201 A18 2.09174 0.00002 0.00005 0.00001 0.00007 2.09181 A19 2.09241 -0.00001 0.00002 -0.00000 0.00002 2.09243 A20 2.08817 0.00001 -0.00001 0.00001 -0.00000 2.08817 A21 2.10260 0.00000 -0.00001 -0.00001 -0.00002 2.10258 A22 2.09392 0.00001 -0.00000 0.00001 0.00001 2.09393 A23 2.09457 -0.00000 -0.00002 -0.00000 -0.00002 2.09455 A24 2.09469 -0.00001 0.00002 -0.00001 0.00001 2.09470 A25 2.11119 -0.00002 -0.00002 -0.00001 -0.00004 2.11116 A26 2.09536 0.00000 0.00005 -0.00001 0.00004 2.09541 A27 2.07663 0.00002 -0.00003 0.00002 -0.00001 2.07662 A28 2.06850 -0.00001 0.00001 -0.00000 0.00001 2.06851 A29 2.12507 -0.00005 0.00005 -0.00004 0.00001 2.12508 A30 2.08961 0.00006 -0.00007 0.00004 -0.00002 2.08959 A31 1.95677 -0.00001 0.00001 -0.00002 -0.00001 1.95675 D1 2.11476 -0.00002 0.00263 0.00008 0.00271 2.11747 D2 -1.02785 0.00001 0.00215 0.00027 0.00242 -1.02542 D3 -2.09928 -0.00002 0.00270 0.00009 0.00279 -2.09649 D4 1.04130 0.00000 0.00222 0.00028 0.00250 1.04380 D5 0.00699 0.00001 0.00227 0.00011 0.00238 0.00937 D6 -3.13562 0.00004 0.00179 0.00031 0.00210 -3.13352 D7 -3.13931 0.00002 -0.00014 0.00002 -0.00012 -3.13943 D8 -0.00613 -0.00000 -0.00170 -0.00013 -0.00183 -0.00796 D9 0.00327 -0.00000 0.00033 -0.00017 0.00016 0.00343 D10 3.13646 -0.00003 -0.00124 -0.00031 -0.00155 3.13491 D11 0.00547 -0.00003 0.00148 -0.00057 0.00091 0.00638 D12 -3.13711 0.00000 0.00102 -0.00038 0.00064 -3.13647 D13 3.06607 -0.00001 -0.01871 -0.00005 -0.01876 3.04731 D14 -0.08269 -0.00002 -0.02051 -0.00004 -0.02056 -0.10325 D15 -0.06719 0.00001 -0.01716 0.00009 -0.01706 -0.08425 D16 3.06724 0.00001 -0.01896 0.00010 -0.01886 3.04838 D17 3.13802 0.00000 -0.00101 0.00004 -0.00097 3.13705 D18 -0.00537 0.00000 -0.00141 0.00004 -0.00137 -0.00674 D19 0.00334 0.00001 0.00073 0.00003 0.00076 0.00410 D20 -3.14005 0.00000 0.00033 0.00003 0.00036 -3.13969 D21 -3.13639 -0.00001 0.00144 -0.00005 0.00139 -3.13500 D22 0.00259 -0.00001 0.00091 -0.00004 0.00087 0.00345 D23 -0.00238 -0.00001 -0.00047 -0.00004 -0.00051 -0.00289 D24 3.13660 -0.00001 -0.00100 -0.00003 -0.00103 3.13557 D25 -0.00172 -0.00000 -0.00043 -0.00000 -0.00043 -0.00215 D26 3.14030 -0.00000 -0.00035 -0.00001 -0.00036 3.13994 D27 -3.14153 0.00000 -0.00002 -0.00000 -0.00003 -3.14155 D28 0.00049 0.00000 0.00006 -0.00001 0.00005 0.00053 D29 -0.00078 -0.00000 -0.00013 -0.00001 -0.00014 -0.00092 D30 -3.14063 -0.00001 0.00033 -0.00006 0.00027 -3.14037 D31 3.14039 -0.00000 -0.00021 -0.00000 -0.00021 3.14017 D32 0.00053 -0.00001 0.00025 -0.00005 0.00020 0.00073 D33 0.00174 0.00000 0.00039 0.00000 0.00040 0.00213 D34 -3.13908 0.00000 0.00056 0.00002 0.00057 -3.13850 D35 3.14159 0.00001 -0.00006 0.00005 -0.00002 3.14158 D36 0.00078 0.00001 0.00010 0.00006 0.00016 0.00094 D37 -0.00016 0.00000 -0.00009 0.00002 -0.00007 -0.00023 D38 -3.13919 0.00001 0.00042 0.00002 0.00044 -3.13875 D39 3.14066 0.00000 -0.00026 0.00001 -0.00025 3.14041 D40 0.00163 0.00001 0.00026 0.00000 0.00026 0.00189 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.052417 0.001800 NO RMS Displacement 0.011107 0.001200 NO Predicted change in Energy=-1.666673D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006762 0.009417 0.001215 2 6 0 0.018072 0.016714 1.489790 3 7 0 1.139832 0.025635 2.154195 4 6 0 1.451012 0.031708 3.554330 5 6 0 2.810884 -0.078299 3.854360 6 6 0 3.224530 -0.077389 5.176298 7 6 0 2.285090 0.035497 6.196796 8 6 0 0.933766 0.148218 5.887868 9 6 0 0.499849 0.147746 4.567998 10 1 0 -0.551330 0.238812 4.351352 11 1 0 0.202186 0.238976 6.680412 12 1 0 2.606264 0.037567 7.230495 13 1 0 4.278153 -0.164216 5.407511 14 1 0 3.543932 -0.166392 3.059061 15 1 0 1.965733 0.019644 1.566541 16 8 0 -1.105136 0.015729 2.168481 17 1 0 -1.881735 0.004247 1.588717 18 1 0 -0.543704 -0.874828 -0.353385 19 1 0 -0.534479 0.896379 -0.361107 20 1 0 0.993935 0.003015 -0.426100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488799 0.000000 3 N 2.439316 1.303786 0.000000 4 C 3.840602 2.513139 1.434311 0.000000 5 C 4.774259 3.660604 2.386164 1.396915 0.000000 6 C 6.101661 4.886775 3.672831 2.405837 1.385144 7 C 6.605943 5.224522 4.201706 2.770980 2.403417 8 C 5.962930 4.494317 3.741364 2.393015 2.776695 9 C 4.596879 3.118437 2.500188 1.394883 2.429250 10 H 4.390087 2.926104 2.780823 2.165066 3.413509 11 H 6.686406 5.198640 4.627239 3.372672 3.859085 12 H 7.687079 6.297212 5.283881 3.853419 3.384314 13 H 6.900628 5.790471 4.524286 3.386059 2.138349 14 H 4.689217 3.863655 2.575918 2.159826 1.085182 15 H 2.518152 1.949175 1.013649 2.053384 2.440899 16 O 2.429713 1.312334 2.245035 2.907700 4.264533 17 H 2.456768 1.902421 3.074099 3.869313 5.211585 18 H 1.093589 2.123142 3.151679 4.480059 5.439930 19 H 1.093830 2.122485 3.144560 4.474425 5.469151 20 H 1.088133 2.150146 2.584515 4.006689 4.650834 6 7 8 9 10 6 C 0.000000 7 C 1.391656 0.000000 8 C 2.409322 1.390762 0.000000 9 C 2.800821 2.419228 1.389367 0.000000 10 H 3.877840 3.390026 2.138831 1.077129 0.000000 11 H 3.390724 2.147970 1.082392 2.135233 2.447919 12 H 2.148301 1.082447 2.147590 3.396765 4.277893 13 H 1.082182 2.152941 3.393123 3.882999 4.960021 14 H 2.143042 3.386860 3.861877 3.412039 4.313395 15 H 3.824176 4.641282 4.444699 3.342749 3.760161 16 O 5.272726 5.265106 4.243644 2.889825 2.263049 17 H 6.241101 6.212712 5.141058 3.816890 3.075248 18 H 6.738908 7.192749 6.494827 5.133680 4.834750 19 H 6.763226 7.190075 6.462599 5.091794 4.758146 20 H 6.030661 6.747657 6.315924 5.020566 5.026678 11 12 13 14 15 11 H 0.000000 12 H 2.474418 0.000000 13 H 4.289096 2.481774 0.000000 14 H 4.944266 4.280383 2.460549 0.000000 15 H 5.413860 5.700086 4.487107 2.180123 0.000000 16 O 4.702813 6.276858 6.285180 4.737101 3.129310 17 H 5.506649 7.209224 7.249536 5.623956 3.847562 18 H 7.160392 8.262566 7.546071 5.371726 3.283820 19 H 7.110405 8.260403 7.587044 5.427750 3.276516 20 H 7.154373 7.824593 6.696646 4.321751 2.217045 16 17 18 19 20 16 O 0.000000 17 H 0.969208 0.000000 18 H 2.732784 2.516914 0.000000 19 H 2.738615 2.532352 1.771248 0.000000 20 H 3.337381 3.511262 1.772069 1.771545 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.462383 -0.655612 0.029009 2 6 0 2.138154 0.023805 -0.007526 3 7 0 1.023100 -0.650139 0.040577 4 6 0 -0.358239 -0.264455 0.020650 5 6 0 -1.264143 -1.326767 -0.026307 6 6 0 -2.624866 -1.068397 -0.043597 7 6 0 -3.081649 0.245768 -0.011561 8 6 0 -2.171939 1.296533 0.038828 9 6 0 -0.803476 1.057004 0.055419 10 1 0 -0.116694 1.885730 0.097274 11 1 0 -2.525756 2.319083 0.066685 12 1 0 -4.144605 0.449892 -0.023845 13 1 0 -3.325652 -1.892157 -0.081532 14 1 0 -0.908594 -2.351744 -0.051344 15 1 0 1.151612 -1.654074 0.096108 16 8 0 2.069647 1.331845 -0.088508 17 1 0 2.947237 1.741695 -0.123474 18 1 0 4.029929 -0.403876 -0.871245 19 1 0 4.029236 -0.307677 0.897388 20 1 0 3.367058 -1.737927 0.088515 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6426977 0.7711434 0.6394519 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.6271677536 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 2.06D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000209 0.000003 -0.000049 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -440.751929227 A.U. after 9 cycles NFock= 9 Conv=0.90D-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 6 0.000055289 0.000137001 0.000069302 2 6 -0.000147122 0.000041568 -0.000123998 3 7 0.000074627 0.000087457 0.000062328 4 6 0.000092573 -0.000075957 0.000026194 5 6 -0.000058873 0.000020409 -0.000044200 6 6 0.000007430 -0.000008772 0.000055482 7 6 0.000044848 0.000025100 -0.000021425 8 6 -0.000058923 -0.000010077 -0.000039722 9 6 0.000002104 -0.000022403 -0.000021750 10 1 -0.000058333 0.000031807 -0.000087045 11 1 0.000007037 0.000003681 0.000008872 12 1 -0.000007299 -0.000021344 0.000002112 13 1 -0.000002218 0.000010113 0.000003450 14 1 0.000003199 -0.000000351 0.000002146 15 1 -0.000026391 -0.000036410 0.000031513 16 8 0.000126922 -0.000054140 0.000189744 17 1 -0.000000108 0.000010845 -0.000002935 18 1 -0.000079354 -0.000130650 -0.000031163 19 1 -0.000053775 0.000029110 -0.000056930 20 1 0.000078366 -0.000036986 -0.000021974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189744 RMS 0.000061381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402615 RMS 0.000090286 Search for a local minimum. Step number 18 out of a maximum of 101 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 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.22D-07 DEPred=-1.67D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 3.84D-02 DXMaxT set to 2.78D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00013 0.00123 0.01503 0.01854 0.01969 Eigenvalues --- 0.02176 0.02203 0.02210 0.02216 0.02229 Eigenvalues --- 0.02237 0.02267 0.02463 0.02847 0.03620 Eigenvalues --- 0.07122 0.07545 0.15611 0.15950 0.15985 Eigenvalues --- 0.15994 0.16000 0.16001 0.16012 0.16073 Eigenvalues --- 0.16277 0.16557 0.22001 0.22019 0.23272 Eigenvalues --- 0.23947 0.24782 0.26172 0.30997 0.31847 Eigenvalues --- 0.34276 0.35370 0.35701 0.35706 0.35733 Eigenvalues --- 0.35939 0.37064 0.40911 0.42192 0.42822 Eigenvalues --- 0.45426 0.46709 0.46719 0.47395 0.48059 Eigenvalues --- 0.53719 0.64118 0.68920 2.96152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.29210461D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.82035 -0.82035 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00911556 RMS(Int)= 0.00002617 Iteration 2 RMS(Cart)= 0.00004456 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81342 0.00004 0.00000 -0.00000 0.00000 2.81343 R2 2.06658 0.00015 -0.00013 0.00003 -0.00011 2.06648 R3 2.06704 0.00007 0.00002 0.00005 0.00007 2.06711 R4 2.05627 0.00008 -0.00002 0.00004 0.00002 2.05629 R5 2.46380 0.00001 -0.00006 0.00001 -0.00005 2.46375 R6 2.47995 -0.00001 -0.00001 0.00001 0.00001 2.47996 R7 2.71045 -0.00012 0.00010 0.00001 0.00011 2.71056 R8 1.91552 -0.00004 0.00001 -0.00001 0.00001 1.91553 R9 2.63979 -0.00006 -0.00001 -0.00003 -0.00004 2.63975 R10 2.63595 -0.00007 -0.00006 -0.00001 -0.00007 2.63588 R11 2.61754 0.00005 -0.00001 0.00002 0.00001 2.61755 R12 2.05070 0.00000 -0.00001 -0.00000 -0.00002 2.05068 R13 2.62985 0.00000 0.00002 -0.00000 0.00002 2.62987 R14 2.04503 -0.00000 0.00000 -0.00000 0.00000 2.04503 R15 2.62816 0.00005 -0.00002 0.00001 -0.00001 2.62815 R16 2.04553 -0.00000 -0.00000 0.00000 0.00000 2.04553 R17 2.62552 -0.00004 0.00003 -0.00001 0.00002 2.62554 R18 2.04542 0.00000 -0.00000 0.00000 -0.00000 2.04542 R19 2.03548 0.00008 0.00003 0.00001 0.00004 2.03552 R20 1.83154 0.00000 -0.00001 0.00000 -0.00001 1.83153 A1 1.91384 -0.00005 0.00019 0.00001 0.00021 1.91405 A2 1.91268 0.00007 -0.00019 0.00007 -0.00012 1.91256 A3 1.95771 -0.00001 0.00002 -0.00003 -0.00001 1.95770 A4 1.88743 -0.00002 0.00005 -0.00002 0.00004 1.88746 A5 1.89594 0.00000 0.00010 -0.00003 0.00007 1.89601 A6 1.89481 0.00001 -0.00017 -0.00001 -0.00018 1.89463 A7 2.12223 0.00017 -0.00002 0.00004 0.00002 2.12225 A8 2.09764 0.00019 -0.00003 0.00008 0.00006 2.09769 A9 2.06332 -0.00036 0.00004 -0.00012 -0.00008 2.06325 A10 2.32423 -0.00040 -0.00025 -0.00019 -0.00044 2.32379 A11 1.98838 0.00021 0.00007 0.00008 0.00015 1.98853 A12 1.97054 0.00019 0.00017 0.00011 0.00028 1.97082 A13 2.00483 0.00025 0.00010 0.00010 0.00020 2.00502 A14 2.16736 -0.00034 -0.00015 -0.00014 -0.00029 2.16707 A15 2.11096 0.00009 0.00004 0.00004 0.00008 2.11104 A16 2.08937 -0.00006 -0.00004 -0.00003 -0.00007 2.08929 A17 2.10201 0.00003 -0.00001 0.00001 -0.00000 2.10201 A18 2.09181 0.00003 0.00006 0.00002 0.00008 2.09188 A19 2.09243 -0.00001 0.00002 0.00000 0.00002 2.09245 A20 2.08817 0.00001 -0.00000 0.00001 0.00000 2.08818 A21 2.10258 0.00000 -0.00001 -0.00001 -0.00002 2.10256 A22 2.09393 0.00002 0.00001 0.00001 0.00002 2.09395 A23 2.09455 -0.00000 -0.00002 -0.00001 -0.00002 2.09453 A24 2.09470 -0.00001 0.00001 -0.00001 0.00000 2.09470 A25 2.11116 -0.00003 -0.00003 -0.00002 -0.00005 2.11111 A26 2.09541 0.00000 0.00004 -0.00000 0.00003 2.09544 A27 2.07662 0.00003 -0.00001 0.00002 0.00002 2.07664 A28 2.06851 -0.00001 0.00001 -0.00001 0.00000 2.06851 A29 2.12508 -0.00007 0.00001 -0.00005 -0.00004 2.12504 A30 2.08959 0.00008 -0.00002 0.00006 0.00004 2.08963 A31 1.95675 -0.00000 -0.00001 -0.00003 -0.00004 1.95672 D1 2.11747 -0.00002 0.00222 0.00007 0.00229 2.11976 D2 -1.02542 0.00001 0.00199 0.00029 0.00228 -1.02315 D3 -2.09649 -0.00003 0.00229 0.00010 0.00239 -2.09411 D4 1.04380 -0.00000 0.00205 0.00032 0.00237 1.04617 D5 0.00937 0.00002 0.00196 0.00011 0.00207 0.01144 D6 -3.13352 0.00005 0.00172 0.00033 0.00206 -3.13146 D7 -3.13943 0.00004 -0.00010 0.00001 -0.00009 -3.13953 D8 -0.00796 0.00000 -0.00150 -0.00013 -0.00163 -0.00959 D9 0.00343 0.00001 0.00013 -0.00021 -0.00008 0.00335 D10 3.13491 -0.00003 -0.00127 -0.00035 -0.00162 3.13329 D11 0.00638 -0.00003 0.00075 -0.00073 0.00002 0.00640 D12 -3.13647 0.00001 0.00052 -0.00051 0.00001 -3.13646 D13 3.04731 -0.00002 -0.01539 -0.00004 -0.01543 3.03187 D14 -0.10325 -0.00002 -0.01686 -0.00002 -0.01689 -0.12013 D15 -0.08425 0.00002 -0.01400 0.00010 -0.01390 -0.09815 D16 3.04838 0.00002 -0.01547 0.00011 -0.01536 3.03302 D17 3.13705 0.00000 -0.00080 0.00005 -0.00075 3.13630 D18 -0.00674 0.00000 -0.00113 0.00007 -0.00106 -0.00781 D19 0.00410 0.00001 0.00062 0.00003 0.00066 0.00476 D20 -3.13969 0.00000 0.00029 0.00005 0.00035 -3.13935 D21 -3.13500 -0.00001 0.00114 -0.00006 0.00108 -3.13392 D22 0.00345 -0.00002 0.00071 -0.00004 0.00067 0.00413 D23 -0.00289 -0.00001 -0.00042 -0.00004 -0.00046 -0.00335 D24 3.13557 -0.00002 -0.00084 -0.00002 -0.00087 3.13470 D25 -0.00215 -0.00000 -0.00035 -0.00000 -0.00035 -0.00250 D26 3.13994 -0.00000 -0.00029 -0.00001 -0.00031 3.13964 D27 -3.14155 0.00000 -0.00002 -0.00002 -0.00004 3.14159 D28 0.00053 0.00000 0.00004 -0.00003 0.00001 0.00054 D29 -0.00092 -0.00000 -0.00012 -0.00002 -0.00013 -0.00105 D30 -3.14037 -0.00001 0.00022 -0.00007 0.00015 -3.14021 D31 3.14017 -0.00000 -0.00018 -0.00001 -0.00018 3.13999 D32 0.00073 -0.00001 0.00016 -0.00006 0.00010 0.00083 D33 0.00213 0.00000 0.00032 0.00001 0.00033 0.00246 D34 -3.13850 0.00000 0.00047 0.00002 0.00050 -3.13800 D35 3.14158 0.00001 -0.00001 0.00006 0.00005 -3.14156 D36 0.00094 0.00001 0.00013 0.00008 0.00021 0.00116 D37 -0.00023 0.00001 -0.00006 0.00002 -0.00003 -0.00026 D38 -3.13875 0.00001 0.00036 0.00000 0.00036 -3.13838 D39 3.14041 0.00000 -0.00020 0.00001 -0.00020 3.14021 D40 0.00189 0.00001 0.00021 -0.00001 0.00020 0.00209 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.042666 0.001800 NO RMS Displacement 0.009115 0.001200 NO Predicted change in Energy=-2.147341D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007054 0.012105 0.001343 2 6 0 0.018365 0.013515 1.489925 3 7 0 1.140239 0.030900 2.153921 4 6 0 1.451330 0.034396 3.554144 5 6 0 2.810516 -0.082772 3.854480 6 6 0 3.223771 -0.083978 5.176546 7 6 0 2.284687 0.034341 6.196769 8 6 0 0.934118 0.154759 5.887470 9 6 0 0.500584 0.156284 4.567466 10 1 0 -0.549969 0.253684 4.350425 11 1 0 0.202875 0.250209 6.679773 12 1 0 2.605614 0.034906 7.230548 13 1 0 4.276826 -0.176637 5.408090 14 1 0 3.543231 -0.175059 3.059360 15 1 0 1.966017 0.034070 1.566068 16 8 0 -1.104442 -0.001473 2.169123 17 1 0 -1.881153 -0.018330 1.589646 18 1 0 -0.537265 -0.874681 -0.356848 19 1 0 -0.541692 0.896568 -0.357031 20 1 0 0.993491 0.015376 -0.426389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488801 0.000000 3 N 2.439309 1.303761 0.000000 4 C 3.840544 2.512930 1.434369 0.000000 5 C 4.774345 3.660122 2.386346 1.396896 0.000000 6 C 6.101655 4.886236 3.672951 2.405774 1.385150 7 C 6.605746 5.224081 4.201714 2.770912 2.403442 8 C 5.962604 4.494102 3.741285 2.392991 2.776750 9 C 4.596517 3.118361 2.500016 1.394846 2.429256 10 H 4.389492 2.926285 2.780480 2.165028 3.413506 11 H 6.685970 5.198518 4.627103 3.372651 3.859139 12 H 7.686869 6.296750 5.283889 3.853352 3.384327 13 H 6.900736 5.789875 4.524474 3.386012 2.138359 14 H 4.689459 3.863077 2.576162 2.159800 1.085174 15 H 2.518305 1.949248 1.013652 2.053618 2.442060 16 O 2.429757 1.312338 2.244966 2.907153 4.263090 17 H 2.456803 1.902400 3.074026 3.868781 5.210123 18 H 1.093533 2.123250 3.152469 4.480713 5.437835 19 H 1.093866 2.122427 3.143748 4.473562 5.471126 20 H 1.088143 2.150148 2.584526 4.006822 4.651564 6 7 8 9 10 6 C 0.000000 7 C 1.391666 0.000000 8 C 2.409340 1.390756 0.000000 9 C 2.800795 2.419198 1.389375 0.000000 10 H 3.877835 3.390040 2.138880 1.077151 0.000000 11 H 3.390750 2.147983 1.082392 2.135250 2.447988 12 H 2.148296 1.082447 2.147585 3.396746 4.277928 13 H 1.082184 2.152938 3.393129 3.882974 4.960018 14 H 2.143088 3.386904 3.861923 3.412019 4.313346 15 H 3.825105 4.641653 4.444536 3.342278 3.759131 16 O 5.271132 5.263973 4.243376 2.890163 2.265088 17 H 6.239423 6.211487 5.140719 3.817142 3.077002 18 H 6.737140 7.193027 6.497402 5.137012 4.840640 19 H 6.764662 7.189169 6.459263 5.087733 4.751159 20 H 6.031327 6.747872 6.315676 5.020100 5.025636 11 12 13 14 15 11 H 0.000000 12 H 2.474442 0.000000 13 H 4.289108 2.481744 0.000000 14 H 4.944312 4.280422 2.460629 0.000000 15 H 5.413443 5.700475 4.488359 2.182031 0.000000 16 O 4.703018 6.275656 6.283282 4.735348 3.129323 17 H 5.506784 7.207890 7.247501 5.622149 3.847599 18 H 7.164302 8.262785 7.543027 5.367532 3.284792 19 H 7.105545 8.259500 7.589894 5.432008 3.275793 20 H 7.153863 7.824833 6.697634 4.322949 2.217215 16 17 18 19 20 16 O 0.000000 17 H 0.969204 0.000000 18 H 2.732163 2.515594 0.000000 19 H 2.739456 2.533919 1.771255 0.000000 20 H 3.337408 3.511283 1.772075 1.771467 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.462519 -0.654547 0.034123 2 6 0 2.137948 0.023832 -0.008796 3 7 0 1.023249 -0.650045 0.047123 4 6 0 -0.358161 -0.264578 0.024004 5 6 0 -1.263831 -1.326690 -0.030760 6 6 0 -2.624504 -1.068222 -0.050808 7 6 0 -3.081415 0.245766 -0.013334 8 6 0 -2.171914 1.296271 0.045401 9 6 0 -0.803495 1.056642 0.064639 10 1 0 -0.116805 1.885100 0.113330 11 1 0 -2.525837 2.318645 0.077958 12 1 0 -4.144341 0.449913 -0.027621 13 1 0 -3.325173 -1.891767 -0.095080 14 1 0 -0.908126 -2.351494 -0.059996 15 1 0 1.152080 -1.653402 0.111698 16 8 0 2.068704 1.330911 -0.103572 17 1 0 2.946068 1.740790 -0.143425 18 1 0 4.030468 -0.410360 -0.867887 19 1 0 4.028690 -0.298878 0.899855 20 1 0 3.367725 -1.736358 0.103067 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6424125 0.7711498 0.6396262 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.6344207969 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 2.08D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000172 0.000000 -0.000049 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -440.751929561 A.U. after 9 cycles NFock= 9 Conv=0.82D-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 6 0.000071190 0.000188849 0.000065186 2 6 -0.000177671 0.000013733 -0.000128020 3 7 0.000091938 0.000110733 0.000060437 4 6 0.000106355 -0.000101214 0.000039468 5 6 -0.000069217 0.000028271 -0.000056215 6 6 0.000006637 -0.000011392 0.000067006 7 6 0.000053962 0.000024922 -0.000025234 8 6 -0.000071285 -0.000006604 -0.000045177 9 6 0.000007938 -0.000031923 -0.000022723 10 1 -0.000064551 0.000037733 -0.000094511 11 1 0.000008669 0.000003097 0.000010700 12 1 -0.000008854 -0.000022752 0.000002689 13 1 -0.000002231 0.000013397 0.000002943 14 1 0.000003464 -0.000002287 0.000002985 15 1 -0.000028450 -0.000035325 0.000033770 16 8 0.000148297 -0.000026901 0.000186095 17 1 -0.000004948 -0.000000791 -0.000000976 18 1 -0.000094125 -0.000152884 -0.000027589 19 1 -0.000054333 0.000012237 -0.000055168 20 1 0.000077217 -0.000040900 -0.000015665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188849 RMS 0.000069533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439346 RMS 0.000097743 Search for a local minimum. Step number 19 out of a maximum of 101 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.35D-07 DEPred=-2.15D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 3.15D-02 DXMaxT set to 2.78D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00014 0.00124 0.01556 0.01859 0.01970 Eigenvalues --- 0.02172 0.02203 0.02210 0.02216 0.02229 Eigenvalues --- 0.02237 0.02269 0.02395 0.02934 0.03524 Eigenvalues --- 0.07107 0.07663 0.15653 0.15950 0.15989 Eigenvalues --- 0.15993 0.16000 0.16002 0.16022 0.16068 Eigenvalues --- 0.16286 0.16847 0.22002 0.22032 0.23275 Eigenvalues --- 0.23958 0.24727 0.26224 0.30998 0.31971 Eigenvalues --- 0.34507 0.35370 0.35701 0.35706 0.35733 Eigenvalues --- 0.36144 0.37799 0.41082 0.42166 0.42816 Eigenvalues --- 0.45476 0.46691 0.46738 0.47434 0.48121 Eigenvalues --- 0.53731 0.64141 0.69738 1.94595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.98375922D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.70040 -1.70040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01554612 RMS(Int)= 0.00007649 Iteration 2 RMS(Cart)= 0.00013044 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81343 0.00003 0.00000 -0.00002 -0.00001 2.81341 R2 2.06648 0.00018 -0.00018 0.00009 -0.00009 2.06639 R3 2.06711 0.00005 0.00012 0.00004 0.00016 2.06727 R4 2.05629 0.00008 0.00003 0.00005 0.00008 2.05638 R5 2.46375 0.00002 -0.00008 0.00003 -0.00005 2.46370 R6 2.47996 -0.00003 0.00001 0.00000 0.00002 2.47998 R7 2.71056 -0.00012 0.00019 0.00002 0.00021 2.71077 R8 1.91553 -0.00004 0.00001 -0.00002 -0.00001 1.91552 R9 2.63975 -0.00007 -0.00006 -0.00005 -0.00011 2.63964 R10 2.63588 -0.00008 -0.00012 -0.00001 -0.00013 2.63575 R11 2.61755 0.00006 0.00002 0.00003 0.00006 2.61761 R12 2.05068 0.00000 -0.00003 -0.00000 -0.00003 2.05065 R13 2.62987 0.00000 0.00003 -0.00001 0.00002 2.62989 R14 2.04503 -0.00000 0.00000 -0.00000 0.00000 2.04503 R15 2.62815 0.00005 -0.00002 0.00002 0.00000 2.62815 R16 2.04553 -0.00000 0.00000 0.00000 0.00000 2.04553 R17 2.62554 -0.00005 0.00003 -0.00002 0.00000 2.62554 R18 2.04542 0.00000 -0.00000 0.00000 0.00000 2.04542 R19 2.03552 0.00009 0.00007 0.00002 0.00009 2.03562 R20 1.83153 0.00000 -0.00001 0.00001 -0.00001 1.83152 A1 1.91405 -0.00007 0.00035 -0.00010 0.00025 1.91430 A2 1.91256 0.00008 -0.00020 0.00015 -0.00006 1.91251 A3 1.95770 -0.00002 -0.00002 -0.00003 -0.00005 1.95765 A4 1.88746 -0.00002 0.00006 -0.00003 0.00003 1.88749 A5 1.89601 0.00001 0.00012 -0.00004 0.00008 1.89609 A6 1.89463 0.00002 -0.00031 0.00006 -0.00025 1.89438 A7 2.12225 0.00019 0.00003 0.00006 0.00009 2.12234 A8 2.09769 0.00020 0.00010 0.00011 0.00021 2.09790 A9 2.06325 -0.00038 -0.00013 -0.00017 -0.00030 2.06295 A10 2.32379 -0.00044 -0.00075 -0.00027 -0.00102 2.32277 A11 1.98853 0.00023 0.00026 0.00013 0.00038 1.98891 A12 1.97082 0.00021 0.00047 0.00014 0.00061 1.97143 A13 2.00502 0.00027 0.00033 0.00014 0.00048 2.00550 A14 2.16707 -0.00037 -0.00049 -0.00020 -0.00069 2.16638 A15 2.11104 0.00010 0.00013 0.00006 0.00019 2.11123 A16 2.08929 -0.00007 -0.00012 -0.00005 -0.00017 2.08912 A17 2.10201 0.00004 -0.00001 0.00002 0.00001 2.10202 A18 2.09188 0.00003 0.00013 0.00003 0.00016 2.09204 A19 2.09245 -0.00001 0.00003 0.00000 0.00003 2.09248 A20 2.08818 0.00001 0.00001 0.00001 0.00002 2.08819 A21 2.10256 0.00000 -0.00004 -0.00001 -0.00004 2.10252 A22 2.09395 0.00002 0.00004 0.00002 0.00006 2.09401 A23 2.09453 -0.00000 -0.00004 -0.00000 -0.00004 2.09448 A24 2.09470 -0.00002 0.00000 -0.00002 -0.00002 2.09469 A25 2.11111 -0.00003 -0.00008 -0.00003 -0.00011 2.11100 A26 2.09544 0.00000 0.00005 -0.00001 0.00004 2.09548 A27 2.07664 0.00003 0.00003 0.00004 0.00007 2.07671 A28 2.06851 -0.00001 0.00000 -0.00000 -0.00000 2.06851 A29 2.12504 -0.00007 -0.00007 -0.00008 -0.00014 2.12490 A30 2.08963 0.00008 0.00006 0.00008 0.00014 2.08977 A31 1.95672 0.00000 -0.00006 -0.00001 -0.00007 1.95665 D1 2.11976 -0.00002 0.00390 -0.00034 0.00355 2.12331 D2 -1.02315 0.00001 0.00387 -0.00004 0.00384 -1.01931 D3 -2.09411 -0.00004 0.00406 -0.00036 0.00370 -2.09041 D4 1.04617 -0.00001 0.00404 -0.00005 0.00399 1.05016 D5 0.01144 0.00002 0.00352 -0.00021 0.00331 0.01475 D6 -3.13146 0.00005 0.00350 0.00010 0.00360 -3.12786 D7 -3.13953 0.00005 -0.00016 0.00042 0.00026 -3.13927 D8 -0.00959 0.00001 -0.00278 -0.00005 -0.00283 -0.01242 D9 0.00335 0.00002 -0.00014 0.00011 -0.00002 0.00333 D10 3.13329 -0.00002 -0.00276 -0.00035 -0.00311 3.13018 D11 0.00640 -0.00001 0.00004 -0.00061 -0.00057 0.00582 D12 -3.13646 0.00002 0.00002 -0.00031 -0.00029 -3.13676 D13 3.03187 -0.00002 -0.02624 -0.00023 -0.02647 3.00541 D14 -0.12013 -0.00002 -0.02871 -0.00025 -0.02896 -0.14909 D15 -0.09815 0.00003 -0.02364 0.00023 -0.02340 -0.12155 D16 3.03302 0.00003 -0.02611 0.00022 -0.02590 3.00713 D17 3.13630 0.00000 -0.00127 0.00008 -0.00120 3.13510 D18 -0.00781 -0.00000 -0.00180 0.00008 -0.00173 -0.00953 D19 0.00476 0.00001 0.00112 0.00010 0.00121 0.00597 D20 -3.13935 0.00000 0.00059 0.00010 0.00068 -3.13866 D21 -3.13392 -0.00001 0.00183 -0.00009 0.00174 -3.13218 D22 0.00413 -0.00002 0.00114 -0.00014 0.00100 0.00512 D23 -0.00335 -0.00001 -0.00078 -0.00011 -0.00089 -0.00424 D24 3.13470 -0.00002 -0.00148 -0.00016 -0.00164 3.13306 D25 -0.00250 -0.00000 -0.00060 -0.00001 -0.00062 -0.00312 D26 3.13964 0.00000 -0.00052 -0.00000 -0.00052 3.13911 D27 3.14159 0.00000 -0.00007 -0.00002 -0.00009 3.14150 D28 0.00054 0.00000 0.00001 -0.00001 0.00000 0.00054 D29 -0.00105 -0.00000 -0.00022 -0.00005 -0.00027 -0.00133 D30 -3.14021 -0.00001 0.00026 -0.00012 0.00014 -3.14007 D31 3.13999 -0.00001 -0.00031 -0.00006 -0.00037 3.13962 D32 0.00083 -0.00001 0.00017 -0.00013 0.00005 0.00088 D33 0.00246 0.00000 0.00056 0.00004 0.00060 0.00306 D34 -3.13800 0.00001 0.00084 0.00007 0.00092 -3.13709 D35 -3.14156 0.00001 0.00008 0.00010 0.00018 -3.14138 D36 0.00116 0.00001 0.00036 0.00014 0.00050 0.00166 D37 -0.00026 0.00000 -0.00006 0.00004 -0.00002 -0.00028 D38 -3.13838 0.00001 0.00062 0.00010 0.00072 -3.13767 D39 3.14021 0.00000 -0.00034 0.00001 -0.00033 3.13988 D40 0.00209 0.00001 0.00034 0.00006 0.00040 0.00249 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.072110 0.001800 NO RMS Displacement 0.015546 0.001200 NO Predicted change in Energy=-4.998802D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007835 0.016555 0.001661 2 6 0 0.019127 0.008297 1.490188 3 7 0 1.141160 0.040212 2.153320 4 6 0 1.452098 0.039164 3.553692 5 6 0 2.809968 -0.090241 3.854686 6 6 0 3.222316 -0.095258 5.177057 7 6 0 2.283747 0.032157 6.196673 8 6 0 0.934606 0.165801 5.886565 9 6 0 0.501980 0.170953 4.566272 10 1 0 -0.547358 0.279308 4.348301 11 1 0 0.203910 0.269186 6.678378 12 1 0 2.604059 0.029886 7.230641 13 1 0 4.274287 -0.197883 5.409330 14 1 0 3.542172 -0.189531 3.059961 15 1 0 1.966490 0.058771 1.565127 16 8 0 -1.102404 -0.030674 2.170556 17 1 0 -1.879413 -0.056489 1.591817 18 1 0 -0.526415 -0.874721 -0.362227 19 1 0 -0.554587 0.896317 -0.350203 20 1 0 0.992183 0.036371 -0.426965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488793 0.000000 3 N 2.439341 1.303733 0.000000 4 C 3.840422 2.512451 1.434478 0.000000 5 C 4.774643 3.659147 2.386752 1.396837 0.000000 6 C 6.101729 4.885094 3.673221 2.405629 1.385179 7 C 6.605283 5.223033 4.201699 2.770746 2.403496 8 C 5.961758 4.493445 3.741064 2.392933 2.776882 9 C 4.595587 3.117996 2.499596 1.394780 2.429277 10 H 4.387870 2.926289 2.779605 2.164925 3.413483 11 H 6.684848 5.198031 4.626772 3.372616 3.859269 12 H 7.686372 6.295644 5.283878 3.853187 3.384361 13 H 6.901118 5.788659 4.524906 3.385902 2.138396 14 H 4.690226 3.862016 2.576749 2.159740 1.085158 15 H 2.518763 1.949458 1.013649 2.054112 2.444532 16 O 2.429900 1.312346 2.244750 2.905757 4.259871 17 H 2.456977 1.902362 3.073841 3.867438 5.206920 18 H 1.093487 2.123389 3.153710 4.481532 5.434080 19 H 1.093950 2.122443 3.142626 4.472348 5.474908 20 H 1.088187 2.150140 2.584585 4.007139 4.653269 6 7 8 9 10 6 C 0.000000 7 C 1.391677 0.000000 8 C 2.409393 1.390758 0.000000 9 C 2.800742 2.419125 1.389376 0.000000 10 H 3.877832 3.390091 2.139009 1.077201 0.000000 11 H 3.390805 2.148009 1.082392 2.135295 2.448216 12 H 2.148281 1.082448 2.147576 3.396689 4.278028 13 H 1.082186 2.152923 3.393153 3.882923 4.960016 14 H 2.143196 3.386996 3.862039 3.411992 4.313222 15 H 3.827122 4.642475 4.444217 3.341294 3.756877 16 O 5.267487 5.261139 4.242256 2.890355 2.268642 17 H 6.235631 6.208419 5.139356 3.817086 3.079827 18 H 6.733812 7.192956 6.501129 5.142094 4.849876 19 H 6.767483 7.187802 6.453575 5.080769 4.738850 20 H 6.032900 6.748388 6.315120 5.019047 5.023184 11 12 13 14 15 11 H 0.000000 12 H 2.474464 0.000000 13 H 4.289126 2.481676 0.000000 14 H 4.944426 4.280510 2.460812 0.000000 15 H 5.412605 5.701348 4.491068 2.186082 0.000000 16 O 4.702853 6.272638 6.279047 4.731634 3.129322 17 H 5.506306 7.204535 7.243026 5.618428 3.847723 18 H 7.170218 8.262556 7.537621 5.360435 3.286439 19 H 7.097152 8.258144 7.595230 5.439827 3.275027 20 H 7.152725 7.825415 6.699957 4.325752 2.217703 16 17 18 19 20 16 O 0.000000 17 H 0.969200 0.000000 18 H 2.731148 2.513642 0.000000 19 H 2.741102 2.536621 1.771303 0.000000 20 H 3.337500 3.511434 1.772124 1.771411 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.462855 -0.652179 0.042530 2 6 0 2.137483 0.023874 -0.010836 3 7 0 1.023568 -0.649995 0.058547 4 6 0 -0.357977 -0.264976 0.029877 5 6 0 -1.263228 -1.326596 -0.038201 6 6 0 -2.623786 -1.067789 -0.063131 7 6 0 -3.080827 0.245873 -0.016545 8 6 0 -2.171667 1.295777 0.056503 9 6 0 -0.803380 1.055808 0.080449 10 1 0 -0.116747 1.883599 0.140939 11 1 0 -2.525749 2.317813 0.097015 12 1 0 -4.143666 0.450188 -0.034498 13 1 0 -3.324292 -1.890823 -0.118211 14 1 0 -0.907301 -2.351081 -0.074456 15 1 0 1.153089 -1.652167 0.138305 16 8 0 2.066392 1.328934 -0.129226 17 1 0 2.943192 1.739136 -0.177245 18 1 0 4.031014 -0.420783 -0.862658 19 1 0 4.028220 -0.283143 0.903287 20 1 0 3.369293 -1.732991 0.127624 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6418456 0.7712122 0.6400203 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.6554153931 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 2.12D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000302 -0.000005 -0.000102 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -440.751930224 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089756 0.000261001 0.000039018 2 6 -0.000207834 -0.000050923 -0.000105208 3 7 0.000110588 0.000137457 0.000041542 4 6 0.000117091 -0.000135700 0.000064454 5 6 -0.000078173 0.000039814 -0.000071517 6 6 0.000002897 -0.000014848 0.000079915 7 6 0.000063426 0.000019127 -0.000028976 8 6 -0.000085222 0.000002076 -0.000047304 9 6 0.000020257 -0.000044331 -0.000026293 10 1 -0.000068821 0.000042160 -0.000095366 11 1 0.000010386 0.000000771 0.000012495 12 1 -0.000010387 -0.000020366 0.000003377 13 1 -0.000001716 0.000017693 0.000001313 14 1 0.000002993 -0.000006668 0.000004460 15 1 -0.000028006 -0.000024241 0.000030698 16 8 0.000167084 0.000040799 0.000147883 17 1 -0.000012622 -0.000027477 0.000003812 18 1 -0.000105691 -0.000167624 -0.000014822 19 1 -0.000043762 -0.000026711 -0.000040706 20 1 0.000057756 -0.000042010 0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261001 RMS 0.000077597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455515 RMS 0.000099425 Search for a local minimum. Step number 20 out of a maximum of 101 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -6.63D-07 DEPred=-5.00D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.36D-02 DXMaxT set to 2.78D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00017 0.00125 0.01649 0.01864 0.01964 Eigenvalues --- 0.02165 0.02202 0.02210 0.02215 0.02228 Eigenvalues --- 0.02236 0.02266 0.02360 0.03004 0.03460 Eigenvalues --- 0.07083 0.07744 0.15670 0.15950 0.15990 Eigenvalues --- 0.15992 0.16000 0.16002 0.16034 0.16059 Eigenvalues --- 0.16268 0.17073 0.22003 0.22046 0.23289 Eigenvalues --- 0.23972 0.24679 0.26329 0.30993 0.31973 Eigenvalues --- 0.34634 0.35370 0.35701 0.35707 0.35734 Eigenvalues --- 0.36182 0.38585 0.40941 0.42174 0.42815 Eigenvalues --- 0.45527 0.46655 0.46750 0.47447 0.48156 Eigenvalues --- 0.53738 0.64045 0.70281 1.34565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-9.58068201D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50029 -0.50029 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00790320 RMS(Int)= 0.00002012 Iteration 2 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81341 0.00002 -0.00001 -0.00003 -0.00004 2.81337 R2 2.06639 0.00019 -0.00004 0.00013 0.00009 2.06648 R3 2.06727 0.00001 0.00008 0.00007 0.00015 2.06741 R4 2.05638 0.00005 0.00004 0.00008 0.00012 2.05650 R5 2.46370 0.00003 -0.00003 0.00004 0.00002 2.46371 R6 2.47998 -0.00005 0.00001 0.00000 0.00001 2.47999 R7 2.71077 -0.00011 0.00010 0.00003 0.00014 2.71091 R8 1.91552 -0.00004 -0.00000 -0.00002 -0.00003 1.91549 R9 2.63964 -0.00008 -0.00006 -0.00007 -0.00013 2.63951 R10 2.63575 -0.00009 -0.00006 -0.00001 -0.00007 2.63568 R11 2.61761 0.00007 0.00003 0.00005 0.00008 2.61769 R12 2.05065 -0.00000 -0.00002 -0.00001 -0.00002 2.05063 R13 2.62989 -0.00000 0.00001 -0.00001 -0.00000 2.62988 R14 2.04503 -0.00000 0.00000 -0.00000 -0.00000 2.04503 R15 2.62815 0.00006 0.00000 0.00003 0.00003 2.62819 R16 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 R17 2.62554 -0.00005 0.00000 -0.00004 -0.00003 2.62551 R18 2.04542 0.00000 0.00000 0.00000 0.00000 2.04543 R19 2.03562 0.00009 0.00005 0.00003 0.00008 2.03570 R20 1.83152 0.00001 -0.00000 0.00001 0.00000 1.83153 A1 1.91430 -0.00010 0.00012 -0.00015 -0.00002 1.91427 A2 1.91251 0.00009 -0.00003 0.00021 0.00018 1.91269 A3 1.95765 -0.00002 -0.00003 -0.00005 -0.00007 1.95758 A4 1.88749 -0.00001 0.00001 -0.00004 -0.00003 1.88747 A5 1.89609 0.00003 0.00004 -0.00006 -0.00002 1.89607 A6 1.89438 0.00002 -0.00013 0.00009 -0.00004 1.89434 A7 2.12234 0.00019 0.00005 0.00007 0.00012 2.12245 A8 2.09790 0.00018 0.00010 0.00015 0.00025 2.09815 A9 2.06295 -0.00036 -0.00015 -0.00022 -0.00037 2.06258 A10 2.32277 -0.00046 -0.00051 -0.00039 -0.00090 2.32187 A11 1.98891 0.00024 0.00019 0.00018 0.00037 1.98928 A12 1.97143 0.00022 0.00031 0.00020 0.00051 1.97193 A13 2.00550 0.00028 0.00024 0.00021 0.00044 2.00594 A14 2.16638 -0.00038 -0.00035 -0.00029 -0.00063 2.16575 A15 2.11123 0.00011 0.00010 0.00008 0.00017 2.11141 A16 2.08912 -0.00007 -0.00009 -0.00007 -0.00015 2.08897 A17 2.10202 0.00004 0.00001 0.00003 0.00004 2.10205 A18 2.09204 0.00003 0.00008 0.00004 0.00011 2.09215 A19 2.09248 -0.00001 0.00001 0.00000 0.00002 2.09249 A20 2.08819 0.00001 0.00001 0.00001 0.00002 2.08821 A21 2.10252 0.00000 -0.00002 -0.00001 -0.00003 2.10248 A22 2.09401 0.00002 0.00003 0.00003 0.00006 2.09407 A23 2.09448 -0.00000 -0.00002 -0.00000 -0.00003 2.09446 A24 2.09469 -0.00002 -0.00001 -0.00003 -0.00004 2.09465 A25 2.11100 -0.00004 -0.00006 -0.00005 -0.00010 2.11090 A26 2.09548 0.00000 0.00002 -0.00002 0.00000 2.09548 A27 2.07671 0.00004 0.00004 0.00006 0.00010 2.07681 A28 2.06851 -0.00001 -0.00000 -0.00000 -0.00001 2.06851 A29 2.12490 -0.00008 -0.00007 -0.00011 -0.00018 2.12472 A30 2.08977 0.00008 0.00007 0.00011 0.00018 2.08995 A31 1.95665 0.00002 -0.00003 -0.00000 -0.00004 1.95662 D1 2.12331 -0.00002 0.00178 -0.00067 0.00111 2.12441 D2 -1.01931 0.00000 0.00192 -0.00026 0.00166 -1.01764 D3 -2.09041 -0.00005 0.00185 -0.00068 0.00117 -2.08924 D4 1.05016 -0.00002 0.00199 -0.00027 0.00173 1.05189 D5 0.01475 0.00003 0.00166 -0.00046 0.00119 0.01595 D6 -3.12786 0.00005 0.00180 -0.00005 0.00175 -3.12611 D7 -3.13927 0.00007 0.00013 0.00064 0.00076 -3.13850 D8 -0.01242 0.00002 -0.00142 -0.00003 -0.00145 -0.01387 D9 0.00333 0.00005 -0.00001 0.00023 0.00022 0.00354 D10 3.13018 0.00000 -0.00156 -0.00044 -0.00200 3.12818 D11 0.00582 0.00001 -0.00029 -0.00072 -0.00101 0.00481 D12 -3.13676 0.00003 -0.00015 -0.00032 -0.00047 -3.13723 D13 3.00541 -0.00001 -0.01324 -0.00035 -0.01360 2.99181 D14 -0.14909 -0.00001 -0.01449 -0.00037 -0.01486 -0.16395 D15 -0.12155 0.00004 -0.01171 0.00031 -0.01140 -0.13295 D16 3.00713 0.00003 -0.01296 0.00030 -0.01266 2.99447 D17 3.13510 0.00000 -0.00060 0.00012 -0.00048 3.13462 D18 -0.00953 -0.00000 -0.00086 0.00014 -0.00073 -0.01026 D19 0.00597 0.00001 0.00061 0.00013 0.00074 0.00671 D20 -3.13866 0.00000 0.00034 0.00015 0.00049 -3.13817 D21 -3.13218 -0.00001 0.00087 -0.00014 0.00074 -3.13144 D22 0.00512 -0.00002 0.00050 -0.00023 0.00027 0.00539 D23 -0.00424 -0.00001 -0.00045 -0.00015 -0.00060 -0.00483 D24 3.13306 -0.00002 -0.00082 -0.00024 -0.00106 3.13200 D25 -0.00312 -0.00000 -0.00031 -0.00002 -0.00033 -0.00345 D26 3.13911 0.00000 -0.00026 -0.00001 -0.00027 3.13884 D27 3.14150 0.00000 -0.00005 -0.00004 -0.00008 3.14142 D28 0.00054 0.00001 0.00000 -0.00002 -0.00002 0.00052 D29 -0.00133 -0.00000 -0.00014 -0.00008 -0.00022 -0.00154 D30 -3.14007 -0.00001 0.00007 -0.00017 -0.00010 -3.14017 D31 3.13962 -0.00001 -0.00018 -0.00009 -0.00028 3.13935 D32 0.00088 -0.00001 0.00002 -0.00018 -0.00016 0.00072 D33 0.00306 0.00000 0.00030 0.00006 0.00036 0.00342 D34 -3.13709 0.00001 0.00046 0.00012 0.00058 -3.13651 D35 -3.14138 0.00001 0.00009 0.00015 0.00024 -3.14114 D36 0.00166 0.00001 0.00025 0.00021 0.00046 0.00211 D37 -0.00028 0.00000 -0.00001 0.00005 0.00004 -0.00024 D38 -3.13767 0.00001 0.00036 0.00014 0.00050 -3.13717 D39 3.13988 0.00000 -0.00017 -0.00000 -0.00017 3.13971 D40 0.00249 0.00001 0.00020 0.00009 0.00029 0.00278 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.035501 0.001800 NO RMS Displacement 0.007903 0.001200 NO Predicted change in Energy=-4.792883D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008597 0.018605 0.001959 2 6 0 0.019794 0.006030 1.490407 3 7 0 1.142051 0.045402 2.152773 4 6 0 1.452893 0.041843 3.553238 5 6 0 2.809955 -0.093798 3.854813 6 6 0 3.221470 -0.101051 5.177476 7 6 0 2.282917 0.030722 6.196551 8 6 0 0.934619 0.171221 5.885732 9 6 0 0.502853 0.178533 4.565186 10 1 0 -0.545735 0.292669 4.346342 11 1 0 0.204064 0.278531 6.677153 12 1 0 2.602610 0.026618 7.230706 13 1 0 4.272790 -0.208755 5.410395 14 1 0 3.542069 -0.196406 3.060443 15 1 0 1.966978 0.071405 1.564320 16 8 0 -1.100553 -0.045129 2.171931 17 1 0 -1.877991 -0.075275 1.593974 18 1 0 -0.520974 -0.875397 -0.364162 19 1 0 -0.562073 0.895429 -0.346954 20 1 0 0.990949 0.046983 -0.427454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488771 0.000000 3 N 2.439408 1.303741 0.000000 4 C 3.840322 2.512037 1.434551 0.000000 5 C 4.775076 3.658604 2.387095 1.396769 0.000000 6 C 6.101936 4.884330 3.673453 2.405501 1.385220 7 C 6.604858 5.222082 4.201658 2.770590 2.403541 8 C 5.960850 4.492558 3.740834 2.392880 2.777004 9 C 4.594584 3.117270 2.499207 1.394740 2.429304 10 H 4.386033 2.925466 2.778760 2.164819 3.413446 11 H 6.683637 5.197168 4.626466 3.372602 3.859392 12 H 7.685912 6.294632 5.283842 3.853031 3.384397 13 H 6.901677 5.787955 4.525287 3.385802 2.138443 14 H 4.691245 3.861660 2.577290 2.159691 1.085146 15 H 2.519257 1.949682 1.013635 2.054495 2.446275 16 O 2.430063 1.312352 2.244512 2.904420 4.257527 17 H 2.457227 1.902347 3.073675 3.866163 5.204669 18 H 1.093533 2.123386 3.154122 4.481462 5.431919 19 H 1.094027 2.122614 3.142486 4.472157 5.477589 20 H 1.088252 2.150119 2.584648 4.007409 4.654720 6 7 8 9 10 6 C 0.000000 7 C 1.391675 0.000000 8 C 2.409449 1.390776 0.000000 9 C 2.800705 2.419056 1.389358 0.000000 10 H 3.877839 3.390157 2.139140 1.077244 0.000000 11 H 3.390849 2.148027 1.082393 2.135340 2.448485 12 H 2.148264 1.082449 2.147571 3.396624 4.278132 13 H 1.082186 2.152901 3.393187 3.882885 4.960022 14 H 2.143293 3.387067 3.862150 3.411989 4.313104 15 H 3.828627 4.643171 4.444134 3.340709 3.755306 16 O 5.264628 5.258440 4.240407 2.889395 2.269360 17 H 6.232708 6.205490 5.137190 3.815879 3.079905 18 H 6.731661 7.192067 6.501949 5.143682 4.853230 19 H 6.769601 7.187430 6.450654 5.077118 4.731872 20 H 6.034267 6.748844 6.314660 5.018167 5.021044 11 12 13 14 15 11 H 0.000000 12 H 2.474451 0.000000 13 H 4.289133 2.481619 0.000000 14 H 4.944536 4.280585 2.460971 0.000000 15 H 5.412193 5.702101 4.493056 2.188840 0.000000 16 O 4.701469 6.269750 6.275925 4.729300 3.129299 17 H 5.504438 7.201313 7.239820 5.616250 3.847880 18 H 7.171984 8.261503 7.534594 5.356984 3.287154 19 H 7.092644 8.257782 7.598828 5.444854 3.275375 20 H 7.151801 7.825936 6.701967 4.328150 2.218196 16 17 18 19 20 16 O 0.000000 17 H 0.969202 0.000000 18 H 2.730755 2.513163 0.000000 19 H 2.742150 2.537934 1.771386 0.000000 20 H 3.337614 3.511686 1.772203 1.771501 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.463140 -0.650418 0.046291 2 6 0 2.137086 0.023867 -0.011688 3 7 0 1.023802 -0.650303 0.064694 4 6 0 -0.357823 -0.265532 0.033072 5 6 0 -1.262986 -1.326686 -0.041747 6 6 0 -2.623435 -1.067365 -0.069408 7 6 0 -3.080256 0.246209 -0.018447 8 6 0 -2.171088 1.295593 0.061964 9 6 0 -0.802961 1.055101 0.088571 10 1 0 -0.116089 1.882276 0.155246 11 1 0 -2.525089 2.317494 0.106419 12 1 0 -4.142989 0.450873 -0.038617 13 1 0 -3.324030 -1.889938 -0.129965 14 1 0 -0.907135 -2.351062 -0.081335 15 1 0 1.153855 -1.651781 0.151786 16 8 0 2.064285 1.327695 -0.142078 17 1 0 2.940560 1.738533 -0.194105 18 1 0 4.030634 -0.425488 -0.860997 19 1 0 4.028716 -0.274267 0.903922 20 1 0 3.370614 -1.730693 0.139761 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6415415 0.7713561 0.6403267 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.6809596670 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 2.15D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000157 -0.000012 -0.000060 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -440.751930971 A.U. after 9 cycles NFock= 9 Conv=0.78D-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 6 0.000088129 0.000273807 -0.000005734 2 6 -0.000183557 -0.000101547 -0.000061182 3 7 0.000104137 0.000130424 0.000034036 4 6 0.000096104 -0.000138158 0.000056956 5 6 -0.000067749 0.000043449 -0.000069042 6 6 -0.000001844 -0.000015558 0.000073046 7 6 0.000058609 0.000008562 -0.000025058 8 6 -0.000077222 0.000009723 -0.000039724 9 6 0.000018352 -0.000041560 -0.000015396 10 1 -0.000049051 0.000037860 -0.000069563 11 1 0.000009764 -0.000002501 0.000011184 12 1 -0.000008977 -0.000012537 0.000003117 13 1 -0.000000955 0.000018127 -0.000000784 14 1 0.000003077 -0.000011187 0.000004972 15 1 -0.000021881 -0.000006443 0.000021664 16 8 0.000142409 0.000092563 0.000073175 17 1 -0.000015263 -0.000046692 0.000006084 18 1 -0.000093781 -0.000140828 0.000000963 19 1 -0.000020812 -0.000062525 -0.000017627 20 1 0.000020513 -0.000034981 0.000018914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273807 RMS 0.000071247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336300 RMS 0.000074643 Search for a local minimum. Step number 21 out of a maximum of 101 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -7.48D-07 DEPred=-4.79D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 2.69D-02 DXMaxT set to 2.78D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 1 1 ITU= 0 Eigenvalues --- 0.00012 0.00126 0.01753 0.01949 0.02137 Eigenvalues --- 0.02196 0.02205 0.02214 0.02218 0.02231 Eigenvalues --- 0.02238 0.02255 0.02467 0.03285 0.03306 Eigenvalues --- 0.07051 0.07729 0.15714 0.15938 0.15986 Eigenvalues --- 0.15992 0.16000 0.16002 0.16034 0.16046 Eigenvalues --- 0.16242 0.17325 0.22003 0.22041 0.23291 Eigenvalues --- 0.23964 0.24821 0.26380 0.30980 0.32439 Eigenvalues --- 0.34298 0.35369 0.35702 0.35707 0.35734 Eigenvalues --- 0.36126 0.38332 0.39779 0.42207 0.42846 Eigenvalues --- 0.45454 0.46538 0.46746 0.47368 0.48009 Eigenvalues --- 0.53737 0.60595 0.65869 0.76063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.57839881D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40160 0.25253 -0.65413 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01355168 RMS(Int)= 0.00005953 Iteration 2 RMS(Cart)= 0.00010357 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81337 0.00000 -0.00003 -0.00006 -0.00009 2.81328 R2 2.06648 0.00016 -0.00002 0.00028 0.00026 2.06674 R3 2.06741 -0.00003 0.00016 0.00000 0.00016 2.06758 R4 2.05650 0.00001 0.00010 0.00007 0.00017 2.05667 R5 2.46371 0.00005 -0.00003 0.00010 0.00007 2.46378 R6 2.47999 -0.00007 0.00001 -0.00005 -0.00004 2.47995 R7 2.71091 -0.00007 0.00019 0.00007 0.00026 2.71116 R8 1.91549 -0.00003 -0.00001 -0.00004 -0.00005 1.91544 R9 2.63951 -0.00007 -0.00012 -0.00011 -0.00024 2.63927 R10 2.63568 -0.00006 -0.00011 -0.00001 -0.00012 2.63556 R11 2.61769 0.00006 0.00007 0.00008 0.00015 2.61784 R12 2.05063 -0.00000 -0.00003 -0.00001 -0.00004 2.05059 R13 2.62988 -0.00001 0.00001 -0.00003 -0.00002 2.62986 R14 2.04503 -0.00000 0.00000 -0.00000 -0.00000 2.04503 R15 2.62819 0.00005 0.00002 0.00006 0.00007 2.62826 R16 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 R17 2.62551 -0.00004 -0.00001 -0.00006 -0.00007 2.62543 R18 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 R19 2.03570 0.00007 0.00009 0.00005 0.00014 2.03584 R20 1.83153 0.00001 -0.00000 0.00002 0.00001 1.83154 A1 1.91427 -0.00010 0.00015 -0.00049 -0.00033 1.91394 A2 1.91269 0.00007 0.00004 0.00039 0.00042 1.91312 A3 1.95758 -0.00002 -0.00006 -0.00004 -0.00011 1.95747 A4 1.88747 -0.00001 0.00001 -0.00009 -0.00009 1.88738 A5 1.89607 0.00003 0.00004 -0.00006 -0.00002 1.89605 A6 1.89434 0.00003 -0.00018 0.00030 0.00012 1.89446 A7 2.12245 0.00014 0.00011 0.00011 0.00022 2.12267 A8 2.09815 0.00011 0.00024 0.00013 0.00037 2.09852 A9 2.06258 -0.00025 -0.00034 -0.00025 -0.00059 2.06199 A10 2.32187 -0.00034 -0.00103 -0.00045 -0.00148 2.32039 A11 1.98928 0.00017 0.00040 0.00021 0.00061 1.98989 A12 1.97193 0.00016 0.00060 0.00022 0.00082 1.97275 A13 2.00594 0.00020 0.00049 0.00024 0.00073 2.00667 A14 2.16575 -0.00028 -0.00071 -0.00034 -0.00105 2.16469 A15 2.11141 0.00008 0.00019 0.00010 0.00029 2.11170 A16 2.08897 -0.00005 -0.00017 -0.00009 -0.00026 2.08871 A17 2.10205 0.00003 0.00002 0.00006 0.00008 2.10214 A18 2.09215 0.00002 0.00015 0.00003 0.00018 2.09233 A19 2.09249 -0.00001 0.00003 0.00001 0.00003 2.09252 A20 2.08821 0.00000 0.00002 0.00000 0.00002 2.08823 A21 2.10248 0.00000 -0.00004 -0.00001 -0.00005 2.10244 A22 2.09407 0.00001 0.00006 0.00004 0.00011 2.09418 A23 2.09446 0.00000 -0.00004 0.00001 -0.00003 2.09443 A24 2.09465 -0.00001 -0.00003 -0.00005 -0.00008 2.09457 A25 2.11090 -0.00003 -0.00011 -0.00007 -0.00018 2.11072 A26 2.09548 0.00000 0.00003 -0.00004 -0.00001 2.09547 A27 2.07681 0.00003 0.00009 0.00011 0.00019 2.07700 A28 2.06851 -0.00000 -0.00000 0.00000 0.00000 2.06851 A29 2.12472 -0.00006 -0.00017 -0.00014 -0.00030 2.12441 A30 2.08995 0.00006 0.00017 0.00013 0.00030 2.09025 A31 1.95662 0.00003 -0.00006 0.00008 0.00002 1.95663 D1 2.12441 -0.00001 0.00277 -0.00194 0.00083 2.12524 D2 -1.01764 -0.00000 0.00318 -0.00152 0.00166 -1.01598 D3 -2.08924 -0.00004 0.00289 -0.00211 0.00078 -2.08846 D4 1.05189 -0.00003 0.00330 -0.00169 0.00161 1.05350 D5 0.01595 0.00003 0.00265 -0.00150 0.00115 0.01710 D6 -3.12611 0.00004 0.00306 -0.00108 0.00198 -3.12413 D7 -3.13850 0.00007 0.00048 0.00184 0.00231 -3.13619 D8 -0.01387 0.00003 -0.00243 0.00038 -0.00205 -0.01592 D9 0.00354 0.00006 0.00007 0.00143 0.00150 0.00504 D10 3.12818 0.00002 -0.00284 -0.00003 -0.00286 3.12532 D11 0.00481 0.00003 -0.00078 0.00041 -0.00037 0.00444 D12 -3.13723 0.00004 -0.00038 0.00081 0.00043 -3.13680 D13 2.99181 -0.00001 -0.02277 -0.00079 -0.02357 2.96825 D14 -0.16395 -0.00001 -0.02491 -0.00092 -0.02583 -0.18978 D15 -0.13295 0.00003 -0.01989 0.00065 -0.01923 -0.15219 D16 2.99447 0.00003 -0.02202 0.00052 -0.02150 2.97297 D17 3.13462 -0.00000 -0.00098 0.00015 -0.00083 3.13379 D18 -0.01026 -0.00001 -0.00142 0.00007 -0.00135 -0.01162 D19 0.00671 0.00001 0.00109 0.00028 0.00137 0.00808 D20 -3.13817 0.00000 0.00065 0.00020 0.00085 -3.13732 D21 -3.13144 -0.00000 0.00144 -0.00016 0.00127 -3.13017 D22 0.00539 -0.00001 0.00076 -0.00048 0.00028 0.00567 D23 -0.00483 -0.00001 -0.00082 -0.00030 -0.00113 -0.00596 D24 3.13200 -0.00002 -0.00150 -0.00062 -0.00212 3.12988 D25 -0.00345 -0.00000 -0.00054 -0.00004 -0.00058 -0.00402 D26 3.13884 0.00000 -0.00045 0.00004 -0.00041 3.13843 D27 3.14142 0.00000 -0.00009 0.00003 -0.00006 3.14136 D28 0.00052 0.00001 -0.00001 0.00012 0.00011 0.00063 D29 -0.00154 -0.00000 -0.00027 -0.00016 -0.00042 -0.00197 D30 -3.14017 -0.00001 0.00005 -0.00021 -0.00016 -3.14033 D31 3.13935 -0.00001 -0.00035 -0.00024 -0.00060 3.13875 D32 0.00072 -0.00001 -0.00003 -0.00030 -0.00033 0.00039 D33 0.00342 0.00000 0.00054 0.00013 0.00066 0.00409 D34 -3.13651 0.00000 0.00083 0.00022 0.00105 -3.13546 D35 -3.14114 0.00000 0.00022 0.00018 0.00040 -3.14073 D36 0.00211 0.00001 0.00051 0.00028 0.00079 0.00290 D37 -0.00024 0.00000 0.00001 0.00010 0.00011 -0.00013 D38 -3.13717 0.00001 0.00067 0.00041 0.00108 -3.13609 D39 3.13971 0.00000 -0.00029 0.00001 -0.00028 3.13944 D40 0.00278 0.00001 0.00038 0.00032 0.00070 0.00348 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.060675 0.001800 NO RMS Displacement 0.013551 0.001200 NO Predicted change in Energy=-7.362931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009811 0.021797 0.002424 2 6 0 0.020952 0.002679 1.490709 3 7 0 1.143398 0.054929 2.151935 4 6 0 1.454112 0.046692 3.552547 5 6 0 2.809738 -0.099722 3.854963 6 6 0 3.219910 -0.111140 5.178098 7 6 0 2.281532 0.027872 6.196356 8 6 0 0.934734 0.180287 5.884469 9 6 0 0.504369 0.191647 4.563535 10 1 0 -0.542842 0.316023 4.343315 11 1 0 0.204560 0.294201 6.675321 12 1 0 2.600216 0.020371 7.230804 13 1 0 4.270083 -0.227565 5.411991 14 1 0 3.541601 -0.207908 3.061129 15 1 0 1.967554 0.093551 1.563143 16 8 0 -1.097225 -0.068546 2.173957 17 1 0 -1.875217 -0.107383 1.597253 18 1 0 -0.510815 -0.877511 -0.366845 19 1 0 -0.575524 0.892647 -0.342069 20 1 0 0.988769 0.065259 -0.428206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488726 0.000000 3 N 2.439546 1.303777 0.000000 4 C 3.840191 2.511386 1.434687 0.000000 5 C 4.775634 3.657528 2.387658 1.396644 0.000000 6 C 6.102161 4.882942 3.673846 2.405279 1.385300 7 C 6.604171 5.220533 4.201597 2.770325 2.403622 8 C 5.959508 4.491288 3.740463 2.392793 2.777217 9 C 4.593143 3.116353 2.498572 1.394676 2.429341 10 H 4.383380 2.924621 2.777359 2.164643 3.413374 11 H 6.681894 5.196046 4.625979 3.372589 3.859604 12 H 7.685162 6.292980 5.283788 3.852768 3.384468 13 H 6.902397 5.786586 4.525917 3.385622 2.138524 14 H 4.692650 3.860769 2.578196 2.159611 1.085127 15 H 2.520112 1.950068 1.013608 2.055127 2.449299 16 O 2.430264 1.312333 2.244130 2.902260 4.253365 17 H 2.457622 1.902346 3.073443 3.864110 5.200588 18 H 1.093672 2.123209 3.154380 4.480706 5.427217 19 H 1.094114 2.122947 3.142693 4.472482 5.482689 20 H 1.088344 2.150075 2.584791 4.007903 4.657111 6 7 8 9 10 6 C 0.000000 7 C 1.391663 0.000000 8 C 2.409547 1.390815 0.000000 9 C 2.800631 2.418933 1.389320 0.000000 10 H 3.877839 3.390263 2.139349 1.077319 0.000000 11 H 3.390916 2.148057 1.082394 2.135426 2.448947 12 H 2.148236 1.082450 2.147561 3.396503 4.278296 13 H 1.082185 2.152861 3.393247 3.882811 4.960021 14 H 2.143457 3.387183 3.862343 3.411985 4.312908 15 H 3.831213 4.644303 4.443883 3.339593 3.752457 16 O 5.259689 5.254045 4.237768 2.888405 2.271860 17 H 6.227582 6.200693 5.134082 3.814535 3.081452 18 H 6.726962 7.189751 6.502882 5.146099 4.859131 19 H 6.773858 7.187601 6.446559 5.071737 4.720846 20 H 6.036535 6.749626 6.313954 5.016781 5.017581 11 12 13 14 15 11 H 0.000000 12 H 2.474411 0.000000 13 H 4.289139 2.481533 0.000000 14 H 4.944728 4.280713 2.461224 0.000000 15 H 5.411355 5.703332 4.496486 2.193733 0.000000 16 O 4.699841 6.265036 6.270418 4.724955 3.129255 17 H 5.502137 7.196021 7.234043 5.612037 3.848172 18 H 7.174731 8.258872 7.528237 5.349901 3.287876 19 H 7.085932 8.258002 7.605523 5.453778 3.276527 20 H 7.150349 7.826826 6.705271 4.332093 2.219074 16 17 18 19 20 16 O 0.000000 17 H 0.969210 0.000000 18 H 2.730197 2.512443 0.000000 19 H 2.743438 2.539732 1.771513 0.000000 20 H 3.337742 3.512080 1.772380 1.771723 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.463637 -0.647393 0.052001 2 6 0 2.136446 0.023906 -0.013007 3 7 0 1.024207 -0.650556 0.075664 4 6 0 -0.357578 -0.266331 0.038686 5 6 0 -1.262380 -1.326762 -0.047520 6 6 0 -2.622666 -1.066727 -0.080094 7 6 0 -3.079328 0.246594 -0.022011 8 6 0 -2.170355 1.295162 0.070941 9 6 0 -0.802496 1.053940 0.102350 10 1 0 -0.115403 1.880091 0.179768 11 1 0 -2.524413 2.316739 0.121919 12 1 0 -4.141887 0.451736 -0.046157 13 1 0 -3.323247 -1.888580 -0.149859 14 1 0 -0.906509 -2.350883 -0.092599 15 1 0 1.155153 -1.650717 0.175317 16 8 0 2.060826 1.325408 -0.163313 17 1 0 2.936184 1.737086 -0.223611 18 1 0 4.028957 -0.434030 -0.859595 19 1 0 4.030547 -0.258628 0.903213 20 1 0 3.372882 -1.726517 0.160392 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6409273 0.7715516 0.6408528 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.7194582779 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 2.19D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000288 -0.000025 -0.000119 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -440.751931830 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065451 0.000234876 -0.000071954 2 6 -0.000122080 -0.000146957 0.000021648 3 7 0.000074502 0.000090805 -0.000000159 4 6 0.000060005 -0.000113476 0.000054446 5 6 -0.000044567 0.000039071 -0.000055609 6 6 -0.000009248 -0.000013773 0.000055780 7 6 0.000043795 -0.000005956 -0.000017903 8 6 -0.000058687 0.000015361 -0.000021322 9 6 0.000019109 -0.000027045 -0.000016789 10 1 -0.000028976 0.000022679 -0.000037384 11 1 0.000007174 -0.000007102 0.000007707 12 1 -0.000005618 0.000001125 0.000002268 13 1 0.000000481 0.000014888 -0.000003224 14 1 0.000001155 -0.000015297 0.000005352 15 1 -0.000011302 0.000021430 0.000001388 16 8 0.000095570 0.000146575 -0.000011875 17 1 -0.000012426 -0.000063610 0.000009835 18 1 -0.000055357 -0.000069355 0.000021489 19 1 0.000017788 -0.000102466 0.000016738 20 1 -0.000036769 -0.000021773 0.000039567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234876 RMS 0.000059795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209246 RMS 0.000046991 Search for a local minimum. Step number 22 out of a maximum of 101 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -8.58D-07 DEPred=-7.36D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.60D-02 DXMaxT set to 2.78D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 1 ITU= 1 0 Eigenvalues --- 0.00014 0.00123 0.01697 0.01924 0.02069 Eigenvalues --- 0.02189 0.02206 0.02212 0.02219 0.02229 Eigenvalues --- 0.02244 0.02258 0.02495 0.03035 0.03337 Eigenvalues --- 0.06981 0.07378 0.15717 0.15799 0.15970 Eigenvalues --- 0.15991 0.16000 0.16002 0.16006 0.16070 Eigenvalues --- 0.16164 0.16605 0.21963 0.22008 0.23295 Eigenvalues --- 0.23903 0.24842 0.26186 0.30507 0.31107 Eigenvalues --- 0.32947 0.35366 0.35700 0.35705 0.35720 Eigenvalues --- 0.35787 0.36546 0.40783 0.42217 0.42870 Eigenvalues --- 0.45206 0.46504 0.46739 0.47203 0.47869 Eigenvalues --- 0.53614 0.54679 0.64649 0.75526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.05879288D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.64398 -2.00000 1.16046 0.19556 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00457284 RMS(Int)= 0.00000825 Iteration 2 RMS(Cart)= 0.00001488 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81328 -0.00001 0.00000 -0.00005 -0.00004 2.81324 R2 2.06674 0.00007 0.00007 0.00033 0.00039 2.06713 R3 2.06758 -0.00010 -0.00012 0.00004 -0.00008 2.06749 R4 2.05667 -0.00005 -0.00007 0.00010 0.00003 2.05670 R5 2.46378 0.00003 0.00003 0.00011 0.00014 2.46392 R6 2.47995 -0.00008 -0.00004 -0.00010 -0.00014 2.47981 R7 2.71116 -0.00003 -0.00006 0.00026 0.00020 2.71136 R8 1.91544 -0.00001 0.00000 -0.00005 -0.00005 1.91540 R9 2.63927 -0.00005 0.00004 -0.00025 -0.00021 2.63906 R10 2.63556 -0.00004 0.00005 -0.00010 -0.00006 2.63550 R11 2.61784 0.00004 -0.00002 0.00018 0.00016 2.61800 R12 2.05059 -0.00000 0.00001 -0.00004 -0.00002 2.05057 R13 2.62986 -0.00001 -0.00001 -0.00004 -0.00006 2.62981 R14 2.04503 -0.00000 -0.00000 -0.00000 -0.00000 2.04503 R15 2.62826 0.00003 0.00000 0.00010 0.00010 2.62836 R16 2.04553 0.00000 -0.00000 0.00000 0.00000 2.04554 R17 2.62543 -0.00002 -0.00000 -0.00009 -0.00009 2.62535 R18 2.04543 -0.00000 -0.00000 0.00000 0.00000 2.04543 R19 2.03584 0.00004 -0.00004 0.00014 0.00011 2.03595 R20 1.83154 0.00001 0.00001 0.00002 0.00002 1.83156 A1 1.91394 -0.00008 -0.00023 -0.00059 -0.00083 1.91311 A2 1.91312 0.00004 0.00004 0.00053 0.00057 1.91368 A3 1.95747 -0.00001 0.00004 -0.00009 -0.00005 1.95742 A4 1.88738 -0.00000 -0.00003 -0.00016 -0.00018 1.88720 A5 1.89605 0.00004 -0.00000 -0.00003 -0.00003 1.89602 A6 1.89446 0.00002 0.00018 0.00034 0.00052 1.89498 A7 2.12267 0.00008 -0.00004 0.00022 0.00019 2.12286 A8 2.09852 0.00003 -0.00015 0.00031 0.00016 2.09869 A9 2.06199 -0.00011 0.00018 -0.00053 -0.00035 2.06164 A10 2.32039 -0.00021 0.00046 -0.00143 -0.00096 2.31942 A11 1.98989 0.00010 -0.00018 0.00056 0.00038 1.99027 A12 1.97275 0.00011 -0.00028 0.00081 0.00053 1.97328 A13 2.00667 0.00012 -0.00023 0.00072 0.00050 2.00717 A14 2.16469 -0.00017 0.00031 -0.00102 -0.00070 2.16399 A15 2.11170 0.00005 -0.00008 0.00028 0.00020 2.11190 A16 2.08871 -0.00003 0.00007 -0.00026 -0.00019 2.08853 A17 2.10214 0.00002 0.00000 0.00011 0.00011 2.10225 A18 2.09233 0.00001 -0.00007 0.00015 0.00007 2.09240 A19 2.09252 -0.00000 -0.00001 0.00004 0.00003 2.09255 A20 2.08823 -0.00000 -0.00001 -0.00000 -0.00002 2.08821 A21 2.10244 0.00000 0.00002 -0.00003 -0.00001 2.10242 A22 2.09418 0.00001 -0.00003 0.00010 0.00008 2.09425 A23 2.09443 0.00000 0.00002 -0.00001 0.00001 2.09444 A24 2.09457 -0.00001 0.00001 -0.00009 -0.00008 2.09449 A25 2.11072 -0.00002 0.00004 -0.00019 -0.00015 2.11057 A26 2.09547 0.00000 -0.00002 -0.00003 -0.00005 2.09542 A27 2.07700 0.00002 -0.00002 0.00022 0.00020 2.07720 A28 2.06851 0.00000 0.00001 0.00002 0.00003 2.06854 A29 2.12441 -0.00003 0.00008 -0.00030 -0.00023 2.12419 A30 2.09025 0.00003 -0.00008 0.00028 0.00019 2.09045 A31 1.95663 0.00003 0.00007 0.00010 0.00017 1.95681 D1 2.12524 0.00001 -0.00166 -0.00031 -0.00197 2.12328 D2 -1.01598 -0.00000 -0.00194 0.00025 -0.00169 -1.01767 D3 -2.08846 -0.00002 -0.00181 -0.00054 -0.00234 -2.09080 D4 1.05350 -0.00003 -0.00209 0.00002 -0.00207 1.05143 D5 0.01710 0.00003 -0.00153 0.00020 -0.00133 0.01577 D6 -3.12413 0.00002 -0.00181 0.00075 -0.00105 -3.12518 D7 -3.13619 0.00005 0.00040 0.00301 0.00341 -3.13278 D8 -0.01592 0.00003 0.00120 -0.00083 0.00037 -0.01555 D9 0.00504 0.00006 0.00068 0.00247 0.00314 0.00819 D10 3.12532 0.00004 0.00147 -0.00137 0.00010 3.12542 D11 0.00444 0.00006 0.00124 0.00088 0.00213 0.00657 D12 -3.13680 0.00005 0.00097 0.00142 0.00239 -3.13440 D13 2.96825 0.00000 0.00844 -0.01660 -0.00817 2.96008 D14 -0.18978 -0.00001 0.00917 -0.01817 -0.00899 -0.19878 D15 -0.15219 0.00002 0.00765 -0.01279 -0.00514 -0.15733 D16 2.97297 0.00002 0.00838 -0.01435 -0.00597 2.96700 D17 3.13379 -0.00001 0.00035 -0.00050 -0.00015 3.13363 D18 -0.01162 -0.00001 0.00045 -0.00099 -0.00054 -0.01215 D19 0.00808 0.00000 -0.00036 0.00102 0.00066 0.00874 D20 -3.13732 -0.00000 -0.00026 0.00053 0.00027 -3.13705 D21 -3.13017 0.00000 -0.00052 0.00071 0.00019 -3.12998 D22 0.00567 -0.00000 -0.00038 -0.00005 -0.00043 0.00524 D23 -0.00596 -0.00000 0.00026 -0.00094 -0.00068 -0.00664 D24 3.12988 -0.00001 0.00039 -0.00170 -0.00130 3.12858 D25 -0.00402 0.00000 0.00019 -0.00038 -0.00018 -0.00421 D26 3.13843 0.00001 0.00021 -0.00019 0.00002 3.13845 D27 3.14136 0.00000 0.00009 0.00011 0.00020 3.14156 D28 0.00063 0.00001 0.00010 0.00030 0.00040 0.00103 D29 -0.00197 -0.00000 0.00007 -0.00032 -0.00025 -0.00222 D30 -3.14033 0.00000 0.00000 -0.00017 -0.00017 -3.14050 D31 3.13875 -0.00001 0.00006 -0.00051 -0.00045 3.13830 D32 0.00039 -0.00000 -0.00001 -0.00036 -0.00037 0.00002 D33 0.00409 0.00000 -0.00018 0.00040 0.00022 0.00431 D34 -3.13546 0.00000 -0.00028 0.00072 0.00043 -3.13503 D35 -3.14073 -0.00000 -0.00011 0.00025 0.00014 -3.14059 D36 0.00290 -0.00000 -0.00021 0.00057 0.00035 0.00326 D37 -0.00013 0.00000 0.00001 0.00022 0.00024 0.00011 D38 -3.13609 0.00001 -0.00012 0.00097 0.00085 -3.13524 D39 3.13944 0.00000 0.00012 -0.00009 0.00003 3.13947 D40 0.00348 0.00001 -0.00002 0.00066 0.00064 0.00412 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.017702 0.001800 NO RMS Displacement 0.004573 0.001200 NO Predicted change in Energy=-4.755733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010559 0.021957 0.002664 2 6 0 0.021635 0.003053 1.490899 3 7 0 1.144417 0.059665 2.151344 4 6 0 1.455077 0.049029 3.552060 5 6 0 2.810077 -0.100965 3.855006 6 6 0 3.219317 -0.114641 5.178495 7 6 0 2.280641 0.025893 6.196229 8 6 0 0.934418 0.182405 5.883662 9 6 0 0.505083 0.196103 4.562464 10 1 0 -0.541518 0.324416 4.341332 11 1 0 0.204162 0.297902 6.674209 12 1 0 2.598584 0.016474 7.230891 13 1 0 4.269043 -0.233823 5.412991 14 1 0 3.542123 -0.210524 3.061545 15 1 0 1.968176 0.101784 1.562278 16 8 0 -1.095441 -0.072745 2.175307 17 1 0 -1.873873 -0.116751 1.599550 18 1 0 -0.506865 -0.880710 -0.365365 19 1 0 -0.581838 0.889077 -0.341911 20 1 0 0.987431 0.070581 -0.428820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488703 0.000000 3 N 2.439716 1.303852 0.000000 4 C 3.840187 2.511027 1.434792 0.000000 5 C 4.776152 3.657216 2.388031 1.396531 0.000000 6 C 6.102457 4.882355 3.674131 2.405124 1.385384 7 C 6.603776 5.219555 4.201576 2.770148 2.403689 8 C 5.958596 4.490179 3.740236 2.392748 2.777380 9 C 4.592166 3.115365 2.498172 1.394645 2.429350 10 H 4.381488 2.923248 2.776422 2.164528 3.413305 11 H 6.680700 5.194896 4.625704 3.372616 3.859766 12 H 7.684720 6.291928 5.283774 3.852592 3.384542 13 H 6.903047 5.786138 4.526341 3.385480 2.138586 14 H 4.693862 3.860878 2.578849 2.159567 1.085115 15 H 2.520746 1.950350 1.013584 2.055550 2.450817 16 O 2.430291 1.312257 2.243896 2.900934 4.251500 17 H 2.457890 1.902395 3.073381 3.862860 5.198723 18 H 1.093879 2.122749 3.153547 4.478822 5.424171 19 H 1.094070 2.123302 3.143915 4.474116 5.486290 20 H 1.088359 2.150034 2.584959 4.008312 4.658609 6 7 8 9 10 6 C 0.000000 7 C 1.391633 0.000000 8 C 2.409618 1.390867 0.000000 9 C 2.800557 2.418835 1.389274 0.000000 10 H 3.877821 3.390331 2.139472 1.077376 0.000000 11 H 3.390945 2.148073 1.082394 2.135505 2.449297 12 H 2.148215 1.082452 2.147558 3.396397 4.278390 13 H 1.082182 2.152825 3.393303 3.882734 4.959999 14 H 2.143566 3.387251 3.862494 3.411995 4.312788 15 H 3.832652 4.645093 4.444043 3.339259 3.751169 16 O 5.257188 5.251235 4.235248 2.886603 2.270733 17 H 6.224904 6.197563 5.131239 3.812633 3.080124 18 H 6.723517 7.186559 6.500604 5.144615 4.858654 19 H 6.777250 7.189307 6.446408 5.070947 4.717333 20 H 6.038014 6.750234 6.313696 5.016107 5.015622 11 12 13 14 15 11 H 0.000000 12 H 2.474339 0.000000 13 H 4.289133 2.481501 0.000000 14 H 4.944877 4.280799 2.461352 0.000000 15 H 5.411288 5.704197 4.498289 2.196052 0.000000 16 O 4.697495 6.262005 6.267873 4.723494 3.129219 17 H 5.499303 7.192539 7.231283 5.610635 3.848439 18 H 7.172885 8.255414 7.524437 5.346696 3.287390 19 H 7.084717 8.259773 7.609918 5.458909 3.278466 20 H 7.149700 7.827511 6.707339 4.334527 2.219754 16 17 18 19 20 16 O 0.000000 17 H 0.969221 0.000000 18 H 2.730246 2.512615 0.000000 19 H 2.743224 2.539747 1.771529 0.000000 20 H 3.337720 3.512326 1.772541 1.772031 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.463951 -0.645985 0.051751 2 6 0 2.136050 0.023884 -0.012988 3 7 0 1.024407 -0.651079 0.080317 4 6 0 -0.357480 -0.267062 0.040983 5 6 0 -1.262333 -1.327026 -0.048548 6 6 0 -2.622515 -1.066296 -0.083366 7 6 0 -3.078718 0.247095 -0.023991 8 6 0 -2.169539 1.295204 0.072805 9 6 0 -0.801913 1.053248 0.106537 10 1 0 -0.114400 1.878763 0.187715 11 1 0 -2.523402 2.316778 0.125190 12 1 0 -4.141135 0.452754 -0.050044 13 1 0 -3.323323 -1.887731 -0.155695 14 1 0 -0.906764 -2.351186 -0.094820 15 1 0 1.155886 -1.650774 0.183643 16 8 0 2.058750 1.324647 -0.168099 17 1 0 2.933451 1.736927 -0.233771 18 1 0 4.025874 -0.436505 -0.863089 19 1 0 4.033603 -0.252346 0.898825 20 1 0 3.374336 -1.724666 0.165521 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6408044 0.7717612 0.6411133 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.7498493724 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 2.20D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000097 -0.000028 -0.000038 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -440.751932651 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 6 0.000007857 0.000075897 -0.000079075 2 6 0.000005858 -0.000076996 0.000049704 3 7 0.000008885 0.000001204 0.000004892 4 6 -0.000002547 -0.000031966 -0.000007544 5 6 -0.000002302 0.000015186 -0.000016220 6 6 -0.000009843 -0.000004926 0.000010547 7 6 0.000010009 -0.000012818 -0.000001800 8 6 -0.000008467 0.000010086 -0.000000365 9 6 -0.000018421 0.000002400 0.000004361 10 1 0.000016043 0.000004011 0.000008070 11 1 0.000001540 -0.000006025 0.000000353 12 1 0.000000615 0.000009658 0.000000245 13 1 0.000000989 0.000004151 -0.000003247 14 1 0.000001113 -0.000008525 0.000002580 15 1 0.000001270 0.000027483 -0.000009826 16 8 0.000001486 0.000086760 -0.000048625 17 1 0.000000241 -0.000038230 0.000003199 18 1 0.000006758 0.000024814 0.000019763 19 1 0.000038828 -0.000077781 0.000031170 20 1 -0.000059912 -0.000004386 0.000031818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086760 RMS 0.000028936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091357 RMS 0.000016762 Search for a local minimum. Step number 23 out of a maximum of 101 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -8.21D-07 DEPred=-4.76D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.65D-02 DXMaxT set to 2.78D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 ITU= 1 1 0 Eigenvalues --- 0.00005 0.00122 0.01432 0.01804 0.01982 Eigenvalues --- 0.02172 0.02206 0.02212 0.02219 0.02228 Eigenvalues --- 0.02239 0.02250 0.02448 0.02869 0.03519 Eigenvalues --- 0.07072 0.07181 0.15571 0.15782 0.15961 Eigenvalues --- 0.15986 0.15997 0.16000 0.16002 0.16074 Eigenvalues --- 0.16147 0.16483 0.21963 0.22008 0.23269 Eigenvalues --- 0.23937 0.24790 0.26002 0.30966 0.32449 Eigenvalues --- 0.33461 0.35366 0.35701 0.35707 0.35731 Eigenvalues --- 0.35956 0.37291 0.41767 0.42265 0.43600 Eigenvalues --- 0.45378 0.46529 0.46906 0.47105 0.47785 Eigenvalues --- 0.53256 0.54032 0.64371 0.75538 Eigenvalue 1 is 4.83D-05 Eigenvector: D14 D13 D16 D15 D7 1 -0.55462 -0.50540 -0.47889 -0.42968 0.04215 D9 D24 D12 D11 D18 1 0.04191 -0.03954 0.03879 0.03855 -0.03549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-7.89554345D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.38870 0.48490 -0.87360 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01324759 RMS(Int)= 0.00005635 Iteration 2 RMS(Cart)= 0.00010103 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81324 -0.00000 -0.00009 0.00005 -0.00004 2.81320 R2 2.06713 -0.00003 0.00038 -0.00025 0.00013 2.06726 R3 2.06749 -0.00009 0.00011 -0.00028 -0.00017 2.06732 R4 2.05670 -0.00007 0.00016 -0.00024 -0.00007 2.05663 R5 2.46392 -0.00000 0.00011 -0.00008 0.00004 2.46396 R6 2.47981 -0.00003 -0.00009 -0.00004 -0.00012 2.47968 R7 2.71136 -0.00001 0.00030 -0.00007 0.00023 2.71160 R8 1.91540 0.00001 -0.00006 0.00005 -0.00002 1.91538 R9 2.63906 -0.00001 -0.00029 0.00012 -0.00017 2.63889 R10 2.63550 0.00001 -0.00013 0.00004 -0.00009 2.63541 R11 2.61800 0.00000 0.00019 -0.00009 0.00011 2.61810 R12 2.05057 -0.00000 -0.00004 0.00001 -0.00003 2.05054 R13 2.62981 -0.00001 -0.00004 0.00002 -0.00003 2.62978 R14 2.04503 -0.00000 -0.00000 0.00000 -0.00000 2.04503 R15 2.62836 0.00001 0.00010 -0.00005 0.00005 2.62841 R16 2.04554 0.00000 0.00000 -0.00000 0.00000 2.04554 R17 2.62535 0.00000 -0.00010 0.00006 -0.00004 2.62531 R18 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 R19 2.03595 -0.00002 0.00017 -0.00008 0.00008 2.03603 R20 1.83156 -0.00000 0.00002 -0.00001 0.00001 1.83157 A1 1.91311 -0.00002 -0.00061 0.00015 -0.00046 1.91265 A2 1.91368 -0.00000 0.00059 -0.00029 0.00030 1.91398 A3 1.95742 -0.00000 -0.00011 0.00008 -0.00003 1.95739 A4 1.88720 0.00000 -0.00015 0.00006 -0.00009 1.88711 A5 1.89602 0.00001 -0.00003 0.00007 0.00004 1.89607 A6 1.89498 0.00001 0.00031 -0.00007 0.00024 1.89522 A7 2.12286 -0.00001 0.00026 -0.00016 0.00010 2.12296 A8 2.09869 -0.00004 0.00039 -0.00030 0.00008 2.09877 A9 2.06164 0.00005 -0.00065 0.00046 -0.00019 2.06145 A10 2.31942 0.00002 -0.00167 0.00077 -0.00091 2.31851 A11 1.99027 -0.00002 0.00068 -0.00036 0.00031 1.99058 A12 1.97328 -0.00000 0.00092 -0.00039 0.00052 1.97380 A13 2.00717 -0.00002 0.00083 -0.00042 0.00040 2.00757 A14 2.16399 0.00002 -0.00119 0.00057 -0.00063 2.16337 A15 2.11190 -0.00000 0.00033 -0.00015 0.00019 2.11208 A16 2.08853 -0.00000 -0.00030 0.00012 -0.00018 2.08835 A17 2.10225 0.00000 0.00011 -0.00004 0.00008 2.10232 A18 2.09240 -0.00000 0.00018 -0.00008 0.00010 2.09250 A19 2.09255 0.00000 0.00004 -0.00000 0.00004 2.09259 A20 2.08821 -0.00001 0.00001 -0.00003 -0.00002 2.08819 A21 2.10242 0.00000 -0.00005 0.00003 -0.00002 2.10241 A22 2.09425 -0.00000 0.00012 -0.00006 0.00006 2.09431 A23 2.09444 0.00000 -0.00002 0.00001 -0.00001 2.09443 A24 2.09449 0.00000 -0.00010 0.00005 -0.00005 2.09444 A25 2.11057 -0.00000 -0.00022 0.00008 -0.00013 2.11044 A26 2.09542 -0.00000 -0.00003 0.00002 -0.00001 2.09541 A27 2.07720 0.00000 0.00024 -0.00011 0.00014 2.07733 A28 2.06854 -0.00000 0.00001 0.00000 0.00002 2.06855 A29 2.12419 0.00001 -0.00035 0.00021 -0.00015 2.12404 A30 2.09045 -0.00000 0.00034 -0.00021 0.00012 2.09057 A31 1.95681 0.00001 0.00008 0.00002 0.00010 1.95690 D1 2.12328 0.00001 -0.00004 0.00075 0.00071 2.12399 D2 -1.01767 -0.00000 0.00079 -0.00015 0.00064 -1.01703 D3 -2.09080 -0.00000 -0.00023 0.00073 0.00050 -2.09030 D4 1.05143 -0.00001 0.00060 -0.00017 0.00044 1.05187 D5 0.01577 0.00001 0.00049 0.00050 0.00099 0.01676 D6 -3.12518 -0.00001 0.00132 -0.00040 0.00092 -3.12426 D7 -3.13278 0.00001 0.00335 -0.00052 0.00283 -3.12995 D8 -0.01555 0.00001 -0.00165 0.00051 -0.00114 -0.01668 D9 0.00819 0.00002 0.00253 0.00036 0.00289 0.01108 D10 3.12542 0.00003 -0.00246 0.00139 -0.00107 3.12435 D11 0.00657 0.00004 0.00050 0.00244 0.00294 0.00951 D12 -3.13440 0.00003 0.00131 0.00157 0.00287 -3.13153 D13 2.96008 0.00000 -0.02376 0.00045 -0.02331 2.93677 D14 -0.19878 -0.00000 -0.02606 0.00044 -0.02563 -0.22440 D15 -0.15733 -0.00000 -0.01880 -0.00057 -0.01937 -0.17670 D16 2.96700 -0.00001 -0.02110 -0.00058 -0.02169 2.94531 D17 3.13363 -0.00000 -0.00079 -0.00015 -0.00094 3.13269 D18 -0.01215 -0.00001 -0.00139 -0.00023 -0.00162 -0.01378 D19 0.00874 0.00000 0.00145 -0.00014 0.00131 0.01005 D20 -3.13705 -0.00000 0.00085 -0.00022 0.00063 -3.13642 D21 -3.12998 0.00000 0.00118 0.00017 0.00135 -3.12863 D22 0.00524 0.00000 0.00007 0.00024 0.00031 0.00556 D23 -0.00664 -0.00000 -0.00125 0.00015 -0.00109 -0.00774 D24 3.12858 -0.00000 -0.00236 0.00022 -0.00213 3.12645 D25 -0.00421 -0.00000 -0.00058 0.00001 -0.00057 -0.00478 D26 3.13845 0.00000 -0.00035 0.00003 -0.00032 3.13813 D27 3.14156 0.00000 0.00002 0.00009 0.00011 -3.14152 D28 0.00103 0.00000 0.00025 0.00011 0.00036 0.00139 D29 -0.00222 0.00000 -0.00047 0.00010 -0.00036 -0.00258 D30 -3.14050 0.00000 -0.00021 0.00033 0.00013 -3.14037 D31 3.13830 -0.00000 -0.00070 0.00008 -0.00061 3.13769 D32 0.00002 0.00000 -0.00044 0.00031 -0.00013 -0.00011 D33 0.00431 -0.00000 0.00067 -0.00009 0.00057 0.00488 D34 -3.13503 -0.00000 0.00109 -0.00017 0.00092 -3.13411 D35 -3.14059 -0.00000 0.00041 -0.00032 0.00009 -3.14051 D36 0.00326 -0.00001 0.00083 -0.00040 0.00043 0.00369 D37 0.00011 0.00000 0.00019 -0.00004 0.00015 0.00026 D38 -3.13524 0.00000 0.00127 -0.00010 0.00117 -3.13407 D39 3.13947 0.00000 -0.00023 0.00004 -0.00019 3.13928 D40 0.00412 0.00000 0.00086 -0.00003 0.00083 0.00495 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.061061 0.001800 NO RMS Displacement 0.013248 0.001200 NO Predicted change in Energy=-3.789129D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011113 0.024828 0.002902 2 6 0 0.022444 -0.000027 1.490996 3 7 0 1.144771 0.069295 2.151039 4 6 0 1.455435 0.053858 3.551837 5 6 0 2.809080 -0.106777 3.854966 6 6 0 3.217659 -0.124632 5.178670 7 6 0 2.279794 0.022983 6.196129 8 6 0 0.935033 0.191192 5.883221 9 6 0 0.506393 0.208982 4.561866 10 1 0 -0.538838 0.347451 4.340161 11 1 0 0.205619 0.313043 6.673589 12 1 0 2.597282 0.010422 7.230900 13 1 0 4.266307 -0.252353 5.413495 14 1 0 3.540428 -0.221955 3.061678 15 1 0 1.967735 0.124321 1.561941 16 8 0 -1.092857 -0.094159 2.175896 17 1 0 -1.870941 -0.149063 1.600599 18 1 0 -0.495883 -0.882917 -0.368206 19 1 0 -0.594077 0.885553 -0.337830 20 1 0 0.985821 0.088137 -0.429019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488680 0.000000 3 N 2.439783 1.303872 0.000000 4 C 3.840123 2.510663 1.434916 0.000000 5 C 4.775899 3.655830 2.388366 1.396441 0.000000 6 C 6.102121 4.880970 3.674373 2.404970 1.385441 7 C 6.603357 5.218662 4.201568 2.769983 2.403753 8 C 5.958273 4.490102 3.740057 2.392703 2.777527 9 C 4.591936 3.115787 2.497824 1.394597 2.429358 10 H 4.381141 2.924640 2.775638 2.164434 3.413253 11 H 6.680427 5.195270 4.625460 3.372618 3.859909 12 H 7.684262 6.290977 5.283771 3.852428 3.384601 13 H 6.902729 5.784465 4.526705 3.385342 2.138624 14 H 4.693662 3.859081 2.579391 2.159520 1.085100 15 H 2.521179 1.950552 1.013575 2.055992 2.453412 16 O 2.430274 1.312191 2.243729 2.899813 4.247888 17 H 2.458013 1.902401 3.073302 3.861772 5.194859 18 H 1.093948 2.122448 3.153577 4.477937 5.418519 19 H 1.093980 2.123430 3.143938 4.474564 5.490513 20 H 1.088321 2.149960 2.585019 4.008607 4.659914 6 7 8 9 10 6 C 0.000000 7 C 1.391620 0.000000 8 C 2.409672 1.390895 0.000000 9 C 2.800484 2.418753 1.389255 0.000000 10 H 3.877787 3.390366 2.139567 1.077420 0.000000 11 H 3.390978 2.148093 1.082393 2.135572 2.449548 12 H 2.148198 1.082454 2.147554 3.396319 4.278458 13 H 1.082182 2.152803 3.393341 3.882661 4.959963 14 H 2.143667 3.387326 3.862626 3.411985 4.312674 15 H 3.834712 4.645789 4.443468 3.337999 3.748493 16 O 5.253393 5.248883 4.235330 2.888312 2.277279 17 H 6.220695 6.194925 5.131288 3.814317 3.086458 18 H 6.718126 7.184394 6.502427 5.148048 4.866658 19 H 6.780972 7.189978 6.443740 5.067129 4.709161 20 H 6.039251 6.750645 6.313286 5.015315 5.013672 11 12 13 14 15 11 H 0.000000 12 H 2.474313 0.000000 13 H 4.289137 2.481463 0.000000 14 H 4.945006 4.280880 2.461477 0.000000 15 H 5.410140 5.704945 4.501087 2.200564 0.000000 16 O 4.699053 6.259483 6.263203 4.718928 3.129201 17 H 5.500989 7.189627 7.225971 5.605620 3.848592 18 H 7.176998 8.253007 7.516922 5.337862 3.287766 19 H 7.080062 8.260526 7.615504 5.466019 3.278945 20 H 7.148870 7.827976 6.709135 4.336720 2.220222 16 17 18 19 20 16 O 0.000000 17 H 0.969224 0.000000 18 H 2.729647 2.511079 0.000000 19 H 2.743617 2.541321 1.771455 0.000000 20 H 3.337622 3.512364 1.772594 1.772080 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.464281 -0.643645 0.056919 2 6 0 2.135663 0.024083 -0.014362 3 7 0 1.024748 -0.650306 0.091228 4 6 0 -0.357319 -0.267074 0.046441 5 6 0 -1.261208 -1.326761 -0.054032 6 6 0 -2.621334 -1.066122 -0.093696 7 6 0 -3.078232 0.246692 -0.027589 8 6 0 -2.169929 1.294420 0.081217 9 6 0 -0.802433 1.052550 0.119707 10 1 0 -0.115454 1.877478 0.211295 11 1 0 -2.524470 2.315428 0.139694 12 1 0 -4.140583 0.452205 -0.057299 13 1 0 -3.321545 -1.887245 -0.174804 14 1 0 -0.905031 -2.350438 -0.105653 15 1 0 1.156908 -1.648467 0.207599 16 8 0 2.056748 1.322350 -0.187917 17 1 0 2.930799 1.734200 -0.264140 18 1 0 4.023833 -0.445998 -0.862080 19 1 0 4.035549 -0.237960 0.897077 20 1 0 3.375843 -1.720728 0.185422 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6399477 0.7717190 0.6415188 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.7602629276 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 2.24D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000309 -0.000015 -0.000147 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -440.751932707 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 6 -0.000009585 -0.000021304 -0.000058998 2 6 0.000020304 -0.000030482 0.000086500 3 7 -0.000011216 -0.000037516 -0.000069379 4 6 0.000002498 0.000011617 0.000049309 5 6 0.000005054 -0.000001923 -0.000003922 6 6 -0.000009223 0.000001281 0.000006234 7 6 -0.000001842 -0.000010055 -0.000003207 8 6 -0.000006025 0.000002998 0.000013226 9 6 0.000013298 0.000006225 -0.000050512 10 1 -0.000026217 -0.000011612 -0.000020066 11 1 -0.000001043 -0.000004759 -0.000001378 12 1 0.000001255 0.000012080 -0.000000433 13 1 0.000001502 -0.000001698 -0.000001485 14 1 -0.000004820 -0.000004609 0.000002031 15 1 0.000001690 0.000025370 -0.000020690 16 8 0.000009537 0.000058999 0.000009830 17 1 0.000005365 -0.000021193 0.000007960 18 1 0.000027967 0.000056130 0.000012385 19 1 0.000024546 -0.000032021 0.000026703 20 1 -0.000043047 0.000002472 0.000015893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086500 RMS 0.000025923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172481 RMS 0.000032931 Search for a local minimum. Step number 24 out of a maximum of 101 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -5.61D-08 DEPred=-3.79D-07 R= 1.48D-01 Trust test= 1.48D-01 RLast= 4.59D-02 DXMaxT set to 2.78D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 0 1 1 0 Eigenvalues --- 0.00024 0.00118 0.01023 0.01828 0.01975 Eigenvalues --- 0.02176 0.02206 0.02210 0.02219 0.02228 Eigenvalues --- 0.02237 0.02261 0.02312 0.02818 0.03188 Eigenvalues --- 0.06914 0.07149 0.15408 0.15644 0.15951 Eigenvalues --- 0.15988 0.15999 0.16001 0.16003 0.16064 Eigenvalues --- 0.16143 0.16411 0.21963 0.22005 0.23324 Eigenvalues --- 0.23969 0.24808 0.26448 0.31009 0.31789 Eigenvalues --- 0.32695 0.35372 0.35701 0.35707 0.35726 Eigenvalues --- 0.35945 0.37235 0.38754 0.42226 0.42870 Eigenvalues --- 0.45099 0.45713 0.46743 0.46984 0.47777 Eigenvalues --- 0.53375 0.54429 0.64223 0.80096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.19579714D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87087 0.40235 -0.79531 0.52209 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00769383 RMS(Int)= 0.00001919 Iteration 2 RMS(Cart)= 0.00003208 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81320 0.00000 0.00004 0.00003 0.00007 2.81327 R2 2.06726 -0.00006 -0.00005 -0.00002 -0.00007 2.06719 R3 2.06732 -0.00005 -0.00009 -0.00003 -0.00011 2.06721 R4 2.05663 -0.00005 -0.00007 -0.00002 -0.00010 2.05653 R5 2.46396 -0.00008 -0.00000 -0.00001 -0.00001 2.46395 R6 2.47968 -0.00001 -0.00000 -0.00002 -0.00002 2.47966 R7 2.71160 -0.00002 -0.00011 0.00003 -0.00008 2.71152 R8 1.91538 0.00001 0.00002 0.00000 0.00002 1.91540 R9 2.63889 -0.00001 0.00009 -0.00005 0.00004 2.63893 R10 2.63541 -0.00004 0.00006 -0.00001 0.00005 2.63545 R11 2.61810 0.00000 -0.00005 0.00003 -0.00002 2.61808 R12 2.05054 -0.00000 0.00002 -0.00001 0.00001 2.05055 R13 2.62978 0.00001 -0.00000 -0.00001 -0.00001 2.62977 R14 2.04503 0.00000 -0.00000 0.00000 0.00000 2.04503 R15 2.62841 0.00000 -0.00002 0.00002 -0.00000 2.62841 R16 2.04554 -0.00000 -0.00000 0.00000 -0.00000 2.04554 R17 2.62531 0.00000 0.00002 -0.00001 0.00001 2.62532 R18 2.04543 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R19 2.03603 0.00003 -0.00006 0.00002 -0.00004 2.03599 R20 1.83157 -0.00001 -0.00000 -0.00000 -0.00001 1.83156 A1 1.91265 0.00002 0.00001 -0.00000 0.00000 1.91266 A2 1.91398 -0.00002 -0.00011 0.00002 -0.00009 1.91389 A3 1.95739 0.00000 0.00005 -0.00001 0.00003 1.95742 A4 1.88711 0.00000 0.00001 -0.00003 -0.00002 1.88708 A5 1.89607 -0.00000 -0.00001 -0.00003 -0.00003 1.89603 A6 1.89522 0.00000 0.00005 0.00006 0.00011 1.89532 A7 2.12296 0.00003 -0.00008 0.00004 -0.00004 2.12292 A8 2.09877 0.00002 -0.00016 0.00005 -0.00011 2.09866 A9 2.06145 -0.00005 0.00024 -0.00009 0.00015 2.06160 A10 2.31851 -0.00017 0.00063 -0.00032 0.00031 2.31883 A11 1.99058 0.00007 -0.00025 0.00011 -0.00014 1.99043 A12 1.97380 0.00010 -0.00035 0.00022 -0.00013 1.97367 A13 2.00757 0.00009 -0.00030 0.00015 -0.00015 2.00742 A14 2.16337 -0.00013 0.00044 -0.00021 0.00023 2.16360 A15 2.11208 0.00003 -0.00012 0.00006 -0.00006 2.11202 A16 2.08835 -0.00002 0.00011 -0.00006 0.00005 2.08840 A17 2.10232 0.00001 -0.00002 0.00002 0.00000 2.10233 A18 2.09250 0.00001 -0.00009 0.00003 -0.00005 2.09245 A19 2.09259 0.00000 -0.00001 0.00001 0.00000 2.09259 A20 2.08819 -0.00000 -0.00001 -0.00001 -0.00002 2.08817 A21 2.10241 0.00000 0.00002 -0.00000 0.00002 2.10243 A22 2.09431 0.00000 -0.00004 0.00002 -0.00002 2.09429 A23 2.09443 -0.00000 0.00002 -0.00001 0.00001 2.09444 A24 2.09444 -0.00000 0.00002 -0.00001 0.00001 2.09445 A25 2.11044 -0.00001 0.00007 -0.00003 0.00004 2.11048 A26 2.09541 0.00001 -0.00001 -0.00000 -0.00001 2.09540 A27 2.07733 0.00001 -0.00006 0.00004 -0.00003 2.07731 A28 2.06855 -0.00000 0.00000 -0.00000 0.00000 2.06856 A29 2.12404 -0.00001 0.00012 -0.00006 0.00006 2.12410 A30 2.09057 0.00002 -0.00012 0.00006 -0.00006 2.09051 A31 1.95690 0.00001 0.00003 0.00000 0.00003 1.95693 D1 2.12399 0.00001 -0.00106 0.00026 -0.00081 2.12318 D2 -1.01703 -0.00000 -0.00141 0.00022 -0.00119 -1.01822 D3 -2.09030 0.00001 -0.00111 0.00022 -0.00089 -2.09119 D4 1.05187 -0.00001 -0.00146 0.00019 -0.00127 1.05060 D5 0.01676 0.00000 -0.00109 0.00030 -0.00079 0.01597 D6 -3.12426 -0.00002 -0.00144 0.00027 -0.00118 -3.12543 D7 -3.12995 -0.00001 -0.00064 0.00009 -0.00055 -3.13049 D8 -0.01668 0.00001 0.00132 0.00019 0.00151 -0.01517 D9 0.01108 0.00000 -0.00030 0.00013 -0.00017 0.01091 D10 3.12435 0.00003 0.00166 0.00022 0.00188 3.12623 D11 0.00951 0.00003 0.00040 0.00030 0.00070 0.01020 D12 -3.13153 0.00001 0.00006 0.00027 0.00033 -3.13120 D13 2.93677 0.00002 0.01308 0.00004 0.01312 2.94989 D14 -0.22440 0.00002 0.01434 0.00011 0.01445 -0.20995 D15 -0.17670 -0.00001 0.01114 -0.00006 0.01108 -0.16562 D16 2.94531 -0.00000 0.01239 0.00002 0.01241 2.95772 D17 3.13269 -0.00000 0.00052 0.00002 0.00054 3.13323 D18 -0.01378 -0.00000 0.00077 -0.00003 0.00074 -0.01303 D19 0.01005 -0.00001 -0.00070 -0.00005 -0.00075 0.00930 D20 -3.13642 -0.00000 -0.00045 -0.00010 -0.00055 -3.13697 D21 -3.12863 -0.00000 -0.00079 -0.00008 -0.00087 -3.12949 D22 0.00556 0.00001 -0.00030 -0.00001 -0.00031 0.00525 D23 -0.00774 0.00000 0.00054 -0.00000 0.00054 -0.00720 D24 3.12645 0.00001 0.00102 0.00007 0.00110 3.12754 D25 -0.00478 0.00000 0.00032 0.00003 0.00036 -0.00442 D26 3.13813 0.00000 0.00026 0.00004 0.00029 3.13843 D27 -3.14152 0.00000 0.00007 0.00008 0.00016 -3.14136 D28 0.00139 0.00000 0.00001 0.00009 0.00009 0.00148 D29 -0.00258 0.00000 0.00020 0.00003 0.00023 -0.00234 D30 -3.14037 0.00000 0.00002 0.00003 0.00005 -3.14033 D31 3.13769 0.00000 0.00027 0.00003 0.00030 3.13799 D32 -0.00011 0.00000 0.00009 0.00002 0.00011 0.00000 D33 0.00488 -0.00000 -0.00036 -0.00009 -0.00045 0.00443 D34 -3.13411 -0.00001 -0.00055 -0.00008 -0.00063 -3.13474 D35 -3.14051 -0.00001 -0.00018 -0.00008 -0.00026 -3.14077 D36 0.00369 -0.00001 -0.00037 -0.00007 -0.00044 0.00324 D37 0.00026 0.00000 -0.00001 0.00007 0.00006 0.00032 D38 -3.13407 -0.00001 -0.00048 -0.00001 -0.00049 -3.13456 D39 3.13928 0.00000 0.00018 0.00007 0.00024 3.13952 D40 0.00495 -0.00000 -0.00030 -0.00001 -0.00031 0.00464 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.034751 0.001800 NO RMS Displacement 0.007695 0.001200 NO Predicted change in Energy=-2.050953D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010906 0.022822 0.002800 2 6 0 0.022096 0.002307 1.491010 3 7 0 1.144824 0.064424 2.151079 4 6 0 1.455464 0.051383 3.551864 5 6 0 2.809837 -0.103213 3.854990 6 6 0 3.218597 -0.118988 5.178653 7 6 0 2.280125 0.024273 6.196168 8 6 0 0.934527 0.185775 5.883325 9 6 0 0.505715 0.201640 4.561997 10 1 0 -0.540265 0.334445 4.340465 11 1 0 0.204521 0.303658 6.673746 12 1 0 2.597742 0.013375 7.230917 13 1 0 4.267856 -0.241759 5.413387 14 1 0 3.541689 -0.215146 3.061697 15 1 0 1.968172 0.112228 1.561872 16 8 0 -1.094198 -0.080074 2.175784 17 1 0 -1.872501 -0.130674 1.600393 18 1 0 -0.502302 -0.882400 -0.365633 19 1 0 -0.587421 0.886736 -0.340628 20 1 0 0.986518 0.077368 -0.429057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488717 0.000000 3 N 2.439784 1.303867 0.000000 4 C 3.840171 2.510791 1.434874 0.000000 5 C 4.776174 3.656643 2.388238 1.396463 0.000000 6 C 6.102398 4.881705 3.674286 2.405017 1.385431 7 C 6.603532 5.218974 4.201579 2.770044 2.403739 8 C 5.958270 4.489836 3.740135 2.392729 2.777489 9 C 4.591857 3.115218 2.497962 1.394622 2.429356 10 H 4.380944 2.923347 2.775940 2.164475 3.413270 11 H 6.680330 5.194694 4.625572 3.372633 3.859871 12 H 7.684453 6.291313 5.283780 3.852490 3.384592 13 H 6.903062 5.785421 4.526559 3.385373 2.138602 14 H 4.694082 3.860295 2.579214 2.159545 1.085104 15 H 2.521001 1.950466 1.013584 2.055879 2.452184 16 O 2.430220 1.312179 2.243815 2.900285 4.249912 17 H 2.457926 1.902405 3.073364 3.862219 5.196946 18 H 1.093911 2.122457 3.153306 4.477899 5.421352 19 H 1.093920 2.123352 3.144117 4.474672 5.488586 20 H 1.088269 2.149977 2.585021 4.008531 4.659416 6 7 8 9 10 6 C 0.000000 7 C 1.391614 0.000000 8 C 2.409651 1.390894 0.000000 9 C 2.800499 2.418781 1.389259 0.000000 10 H 3.877783 3.390345 2.139517 1.077399 0.000000 11 H 3.390957 2.148085 1.082391 2.135559 2.449460 12 H 2.148201 1.082454 2.147559 3.396344 4.278421 13 H 1.082182 2.152811 3.393333 3.882676 4.959960 14 H 2.143627 3.387296 3.862591 3.412000 4.312730 15 H 3.833814 4.645616 4.443961 3.338791 3.749962 16 O 5.255372 5.249803 4.234650 2.886710 2.272556 17 H 6.222809 6.195922 5.130600 3.812800 3.082074 18 H 6.720640 7.184789 6.500382 5.145171 4.861020 19 H 6.779360 7.190019 6.445562 5.069520 4.713797 20 H 6.038804 6.750544 6.313527 5.015699 5.014528 11 12 13 14 15 11 H 0.000000 12 H 2.474311 0.000000 13 H 4.289136 2.481490 0.000000 14 H 4.944972 4.280847 2.461396 0.000000 15 H 5.410949 5.704753 4.499780 2.198318 0.000000 16 O 4.697402 6.260473 6.265767 4.721708 3.129213 17 H 5.499234 7.190732 7.228779 5.608564 3.848539 18 H 7.173506 8.253500 7.520765 5.342816 3.287523 19 H 7.082980 8.260528 7.612878 5.462555 3.278784 20 H 7.149304 7.827857 6.708441 4.335877 2.220058 16 17 18 19 20 16 O 0.000000 17 H 0.969221 0.000000 18 H 2.729994 2.511533 0.000000 19 H 2.742968 2.540495 1.771360 0.000000 20 H 3.337569 3.512256 1.772502 1.772056 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.464129 -0.644897 0.053044 2 6 0 2.135780 0.023941 -0.013478 3 7 0 1.024567 -0.650968 0.085375 4 6 0 -0.357417 -0.267262 0.043469 5 6 0 -1.261949 -1.327021 -0.050565 6 6 0 -2.622087 -1.066125 -0.087654 7 6 0 -3.078406 0.247092 -0.025811 8 6 0 -2.169462 1.294977 0.075882 9 6 0 -0.801942 1.052843 0.111950 10 1 0 -0.114517 1.878014 0.197554 11 1 0 -2.523499 2.316374 0.130454 12 1 0 -4.140769 0.452824 -0.053473 13 1 0 -3.322742 -1.887373 -0.163497 14 1 0 -0.906271 -2.351031 -0.099011 15 1 0 1.156484 -1.649983 0.194551 16 8 0 2.057630 1.323747 -0.175373 17 1 0 2.931916 1.735804 -0.247645 18 1 0 4.024141 -0.440167 -0.864079 19 1 0 4.035127 -0.246061 0.896580 20 1 0 3.375239 -1.722887 0.172898 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6405133 0.7718043 0.6413095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.7623443449 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 2.21D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000185 0.000002 0.000090 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -440.751932886 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017730 -0.000036678 -0.000009327 2 6 0.000047643 0.000009992 0.000015843 3 7 -0.000017601 -0.000034640 -0.000006074 4 6 -0.000016150 0.000018562 -0.000014676 5 6 0.000011713 -0.000004978 0.000008137 6 6 -0.000002021 0.000003117 -0.000010040 7 6 -0.000008455 -0.000005189 0.000003664 8 6 0.000013116 0.000002302 0.000006098 9 6 -0.000016622 0.000006595 -0.000002548 10 1 0.000010191 -0.000003328 0.000006894 11 1 -0.000001816 0.000000029 -0.000002282 12 1 0.000001830 0.000004839 -0.000000535 13 1 0.000000274 -0.000002690 -0.000000189 14 1 -0.000000538 0.000001514 -0.000000316 15 1 0.000003102 0.000006657 -0.000004547 16 8 -0.000028167 0.000004529 -0.000002144 17 1 0.000004202 -0.000005120 -0.000001051 18 1 0.000020996 0.000031466 0.000000446 19 1 0.000010163 -0.000001074 0.000010838 20 1 -0.000014130 0.000004092 0.000001808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047643 RMS 0.000013385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035876 RMS 0.000009406 Search for a local minimum. Step number 25 out of a maximum of 101 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.79D-07 DEPred=-2.05D-07 R= 8.72D-01 Trust test= 8.72D-01 RLast= 2.60D-02 DXMaxT set to 2.78D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 0 1 1 0 Eigenvalues --- 0.00022 0.00122 0.01197 0.01713 0.01907 Eigenvalues --- 0.02073 0.02194 0.02206 0.02215 0.02221 Eigenvalues --- 0.02229 0.02247 0.02258 0.03067 0.03153 Eigenvalues --- 0.06986 0.07304 0.15629 0.15882 0.15972 Eigenvalues --- 0.15993 0.15999 0.16001 0.16007 0.16017 Eigenvalues --- 0.16173 0.16717 0.21997 0.22014 0.23274 Eigenvalues --- 0.23865 0.24655 0.26142 0.30971 0.31163 Eigenvalues --- 0.32984 0.35368 0.35701 0.35706 0.35729 Eigenvalues --- 0.36153 0.36338 0.38962 0.42279 0.42888 Eigenvalues --- 0.45264 0.46176 0.46765 0.47103 0.47812 Eigenvalues --- 0.53675 0.57902 0.64528 0.81220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.45122598D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24113 0.23123 -0.87583 0.40347 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00281305 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81327 -0.00000 0.00001 -0.00001 0.00000 2.81327 R2 2.06719 -0.00004 -0.00011 0.00004 -0.00007 2.06712 R3 2.06721 -0.00001 -0.00007 0.00009 0.00002 2.06722 R4 2.05653 -0.00001 -0.00007 0.00006 -0.00001 2.05652 R5 2.46395 -0.00003 -0.00004 0.00000 -0.00004 2.46391 R6 2.47966 0.00002 -0.00001 0.00001 0.00000 2.47966 R7 2.71152 -0.00001 0.00001 0.00003 0.00004 2.71156 R8 1.91540 0.00001 0.00001 -0.00001 0.00001 1.91540 R9 2.63893 0.00001 0.00002 -0.00003 -0.00001 2.63892 R10 2.63545 0.00001 -0.00001 -0.00002 -0.00003 2.63542 R11 2.61808 -0.00001 -0.00002 0.00002 0.00000 2.61809 R12 2.05055 -0.00000 -0.00000 -0.00001 -0.00001 2.05054 R13 2.62977 0.00000 0.00001 -0.00000 0.00001 2.62978 R14 2.04503 0.00000 0.00000 0.00000 0.00000 2.04503 R15 2.62841 -0.00000 -0.00001 0.00001 -0.00001 2.62840 R16 2.04554 -0.00000 -0.00000 0.00000 -0.00000 2.04554 R17 2.62532 0.00001 0.00002 -0.00001 0.00001 2.62533 R18 2.04542 -0.00000 -0.00000 0.00000 -0.00000 2.04542 R19 2.03599 -0.00001 -0.00001 0.00003 0.00001 2.03600 R20 1.83156 -0.00000 -0.00001 0.00000 -0.00000 1.83156 A1 1.91266 0.00002 0.00012 0.00001 0.00013 1.91279 A2 1.91389 -0.00002 -0.00011 -0.00005 -0.00016 1.91373 A3 1.95742 0.00000 0.00001 -0.00001 0.00001 1.95743 A4 1.88708 0.00000 0.00002 0.00001 0.00004 1.88712 A5 1.89603 -0.00001 0.00003 0.00000 0.00003 1.89606 A6 1.89532 -0.00000 -0.00007 0.00003 -0.00004 1.89528 A7 2.12292 -0.00001 -0.00004 0.00003 -0.00000 2.12292 A8 2.09866 -0.00001 -0.00005 0.00003 -0.00002 2.09864 A9 2.06160 0.00003 0.00009 -0.00006 0.00002 2.06163 A10 2.31883 0.00002 0.00004 -0.00022 -0.00018 2.31864 A11 1.99043 -0.00001 -0.00004 0.00009 0.00005 1.99048 A12 1.97367 -0.00001 0.00000 0.00013 0.00013 1.97380 A13 2.00742 -0.00002 -0.00005 0.00012 0.00007 2.00749 A14 2.16360 0.00002 0.00004 -0.00015 -0.00011 2.16349 A15 2.11202 -0.00000 -0.00001 0.00004 0.00003 2.11205 A16 2.08840 0.00000 0.00000 -0.00003 -0.00003 2.08837 A17 2.10233 -0.00000 -0.00001 0.00000 -0.00000 2.10232 A18 2.09245 -0.00000 0.00001 0.00003 0.00003 2.09248 A19 2.09259 0.00000 0.00001 0.00000 0.00001 2.09260 A20 2.08817 -0.00000 -0.00001 0.00000 -0.00000 2.08816 A21 2.10243 -0.00000 0.00000 -0.00001 -0.00000 2.10243 A22 2.09429 -0.00000 -0.00001 0.00001 0.00001 2.09430 A23 2.09444 -0.00000 -0.00000 -0.00000 -0.00001 2.09443 A24 2.09445 0.00000 0.00001 -0.00001 0.00000 2.09445 A25 2.11048 0.00000 0.00001 -0.00002 -0.00001 2.11046 A26 2.09540 0.00000 0.00001 0.00000 0.00002 2.09542 A27 2.07731 -0.00000 -0.00002 0.00002 -0.00000 2.07731 A28 2.06856 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 A29 2.12410 0.00001 0.00004 -0.00004 -0.00000 2.12410 A30 2.09051 -0.00000 -0.00003 0.00004 0.00000 2.09052 A31 1.95693 -0.00001 -0.00002 0.00002 -0.00000 1.95693 D1 2.12318 0.00000 0.00093 -0.00001 0.00092 2.12410 D2 -1.01822 -0.00000 0.00070 0.00000 0.00070 -1.01752 D3 -2.09119 0.00001 0.00097 -0.00002 0.00095 -2.09024 D4 1.05060 0.00000 0.00073 -0.00001 0.00073 1.05133 D5 0.01597 -0.00000 0.00081 -0.00002 0.00079 0.01676 D6 -3.12543 -0.00001 0.00058 -0.00000 0.00057 -3.12486 D7 -3.13049 -0.00002 -0.00017 -0.00019 -0.00037 -3.13086 D8 -0.01517 -0.00000 -0.00032 -0.00011 -0.00043 -0.01561 D9 0.01091 -0.00001 0.00006 -0.00021 -0.00015 0.01076 D10 3.12623 -0.00000 -0.00009 -0.00013 -0.00022 3.12601 D11 0.01020 0.00001 0.00070 0.00012 0.00082 0.01102 D12 -3.13120 0.00000 0.00047 0.00014 0.00061 -3.13059 D13 2.94989 0.00000 -0.00455 0.00005 -0.00450 2.94539 D14 -0.20995 0.00000 -0.00499 0.00004 -0.00495 -0.21490 D15 -0.16562 -0.00001 -0.00440 -0.00003 -0.00443 -0.17005 D16 2.95772 -0.00001 -0.00484 -0.00005 -0.00489 2.95284 D17 3.13323 -0.00000 -0.00025 -0.00005 -0.00031 3.13293 D18 -0.01303 -0.00000 -0.00037 -0.00004 -0.00041 -0.01345 D19 0.00930 -0.00000 0.00017 -0.00004 0.00013 0.00944 D20 -3.13697 0.00000 0.00006 -0.00003 0.00003 -3.13694 D21 -3.12949 0.00000 0.00035 0.00006 0.00041 -3.12908 D22 0.00525 0.00000 0.00025 0.00004 0.00029 0.00553 D23 -0.00720 0.00000 -0.00011 0.00004 -0.00007 -0.00727 D24 3.12754 0.00000 -0.00022 0.00002 -0.00019 3.12735 D25 -0.00442 -0.00000 -0.00011 0.00001 -0.00009 -0.00451 D26 3.13843 -0.00000 -0.00009 0.00000 -0.00009 3.13834 D27 -3.14136 -0.00000 0.00001 0.00000 0.00001 -3.14135 D28 0.00148 -0.00000 0.00003 -0.00001 0.00002 0.00150 D29 -0.00234 0.00000 -0.00001 0.00001 -0.00001 -0.00235 D30 -3.14033 0.00000 0.00014 -0.00002 0.00012 -3.14020 D31 3.13799 0.00000 -0.00004 0.00002 -0.00002 3.13797 D32 0.00000 0.00000 0.00012 -0.00000 0.00011 0.00012 D33 0.00443 0.00000 0.00007 0.00000 0.00008 0.00451 D34 -3.13474 -0.00000 0.00011 -0.00000 0.00010 -3.13464 D35 -3.14077 -0.00000 -0.00008 0.00002 -0.00006 -3.14082 D36 0.00324 -0.00000 -0.00005 0.00002 -0.00003 0.00321 D37 0.00032 -0.00000 -0.00001 -0.00003 -0.00004 0.00028 D38 -3.13456 -0.00000 0.00009 -0.00000 0.00009 -3.13447 D39 3.13952 -0.00000 -0.00004 -0.00002 -0.00006 3.13946 D40 0.00464 -0.00000 0.00006 0.00000 0.00006 0.00470 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.013814 0.001800 NO RMS Displacement 0.002813 0.001200 NO Predicted change in Energy=-3.363692D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011032 0.023773 0.002872 2 6 0 0.022267 0.001215 1.491048 3 7 0 1.144889 0.065784 2.151019 4 6 0 1.455515 0.052033 3.551824 5 6 0 2.809620 -0.104709 3.855018 6 6 0 3.218269 -0.120951 5.178712 7 6 0 2.279985 0.024087 6.196153 8 6 0 0.934686 0.187842 5.883217 9 6 0 0.505973 0.204130 4.561854 10 1 0 -0.539758 0.338771 4.340223 11 1 0 0.204842 0.307201 6.673566 12 1 0 2.597551 0.012940 7.230916 13 1 0 4.267306 -0.245463 5.413528 14 1 0 3.541300 -0.218034 3.061770 15 1 0 1.968051 0.116534 1.561792 16 8 0 -1.093696 -0.085287 2.175854 17 1 0 -1.871878 -0.137984 1.600492 18 1 0 -0.500545 -0.881888 -0.366881 19 1 0 -0.589440 0.887021 -0.339073 20 1 0 0.986187 0.081165 -0.429076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488719 0.000000 3 N 2.439765 1.303845 0.000000 4 C 3.840132 2.510693 1.434898 0.000000 5 C 4.776151 3.656353 2.388307 1.396458 0.000000 6 C 6.102348 4.881416 3.674330 2.404993 1.385432 7 C 6.603445 5.218796 4.201582 2.770020 2.403750 8 C 5.958167 4.489820 3.740105 2.392719 2.777509 9 C 4.591747 3.115284 2.497895 1.394606 2.429360 10 H 4.380798 2.923631 2.775819 2.164465 3.413273 11 H 6.680202 5.194753 4.625517 3.372621 3.859890 12 H 7.684363 6.291129 5.283783 3.852466 3.384597 13 H 6.903033 5.785072 4.526625 3.385353 2.138601 14 H 4.694081 3.859901 2.579303 2.159533 1.085099 15 H 2.521033 1.950482 1.013588 2.055986 2.452769 16 O 2.430207 1.312179 2.243814 2.900108 4.249217 17 H 2.457906 1.902403 3.073350 3.862039 5.196193 18 H 1.093875 2.122523 3.153626 4.478239 5.420852 19 H 1.093928 2.123247 3.143705 4.474162 5.488856 20 H 1.088264 2.149980 2.585018 4.008576 4.659713 6 7 8 9 10 6 C 0.000000 7 C 1.391618 0.000000 8 C 2.409654 1.390890 0.000000 9 C 2.800489 2.418774 1.389266 0.000000 10 H 3.877780 3.390347 2.139531 1.077405 0.000000 11 H 3.390966 2.148091 1.082391 2.135563 2.449472 12 H 2.148199 1.082454 2.147557 3.396342 4.278431 13 H 1.082183 2.152813 3.393335 3.882668 4.959958 14 H 2.143645 3.387313 3.862607 3.411991 4.312715 15 H 3.834261 4.645767 4.443832 3.338521 3.749424 16 O 5.254661 5.249427 4.234793 2.887161 2.274020 17 H 6.222021 6.195509 5.130760 3.813251 3.083499 18 H 6.720283 7.185093 6.501380 5.146353 4.862960 19 H 6.779425 7.189397 6.444277 5.068072 4.711567 20 H 6.039067 6.750618 6.313405 5.015488 5.014089 11 12 13 14 15 11 H 0.000000 12 H 2.474325 0.000000 13 H 4.289143 2.481482 0.000000 14 H 4.944987 4.280862 2.461423 0.000000 15 H 5.410684 5.704907 4.500388 2.199314 0.000000 16 O 4.697836 6.260079 6.264865 4.720768 3.129233 17 H 5.499731 7.190288 7.227750 5.607516 3.848549 18 H 7.174915 8.253813 7.520012 5.341616 3.287947 19 H 7.081256 8.259882 7.613338 5.463505 3.278367 20 H 7.149065 7.827939 6.708835 4.336373 2.220105 16 17 18 19 20 16 O 0.000000 17 H 0.969219 0.000000 18 H 2.729817 2.510877 0.000000 19 H 2.743085 2.541101 1.771360 0.000000 20 H 3.337556 3.512223 1.772488 1.772033 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.464173 -0.644387 0.054806 2 6 0 2.135684 0.023953 -0.013937 3 7 0 1.024631 -0.650841 0.087179 4 6 0 -0.357382 -0.267256 0.044351 5 6 0 -1.261749 -1.326941 -0.051995 6 6 0 -2.621872 -1.066060 -0.089766 7 6 0 -3.078327 0.247031 -0.026193 8 6 0 -2.169541 1.294812 0.077920 9 6 0 -0.802028 1.052698 0.114627 10 1 0 -0.114714 1.877763 0.202197 11 1 0 -2.523681 2.316095 0.133933 12 1 0 -4.140687 0.452723 -0.054271 13 1 0 -3.322417 -1.887228 -0.167480 14 1 0 -0.905941 -2.350836 -0.101797 15 1 0 1.156696 -1.649514 0.199296 16 8 0 2.057299 1.323229 -0.179929 17 1 0 2.931492 1.735130 -0.254146 18 1 0 4.024592 -0.441912 -0.862525 19 1 0 4.034595 -0.243198 0.897625 20 1 0 3.375508 -1.722075 0.177467 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6403570 0.7717841 0.6413912 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.7637628624 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 2.22D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000061 0.000002 -0.000026 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -440.751932927 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010959 -0.000012533 -0.000002053 2 6 0.000020183 0.000004776 0.000001031 3 7 -0.000008622 -0.000014819 -0.000007051 4 6 -0.000002483 0.000006269 0.000000849 5 6 0.000003235 -0.000002951 0.000002991 6 6 -0.000000617 0.000001203 -0.000003939 7 6 -0.000003587 -0.000000754 0.000000753 8 6 0.000003328 -0.000000176 0.000002976 9 6 -0.000005822 0.000003246 -0.000007694 10 1 -0.000000585 -0.000001260 -0.000002722 11 1 -0.000000730 0.000000964 -0.000000951 12 1 0.000000488 0.000001510 -0.000000161 13 1 -0.000000185 -0.000001070 0.000000282 14 1 -0.000000222 0.000002363 -0.000000370 15 1 0.000001088 0.000002087 -0.000001950 16 8 -0.000007675 0.000001189 0.000014090 17 1 0.000002976 -0.000000976 -0.000000903 18 1 0.000010924 0.000015736 -0.000001002 19 1 0.000009308 -0.000006498 0.000004302 20 1 -0.000010045 0.000001693 0.000001523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020183 RMS 0.000006065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024444 RMS 0.000005987 Search for a local minimum. Step number 26 out of a maximum of 101 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -4.12D-08 DEPred=-3.36D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 9.71D-03 DXMaxT set to 2.78D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 0 1 1 0 Eigenvalues --- 0.00021 0.00118 0.01236 0.01569 0.01858 Eigenvalues --- 0.02009 0.02197 0.02205 0.02215 0.02221 Eigenvalues --- 0.02229 0.02238 0.02257 0.02685 0.03212 Eigenvalues --- 0.06889 0.07183 0.15339 0.15722 0.15936 Eigenvalues --- 0.15976 0.15999 0.16001 0.16007 0.16009 Eigenvalues --- 0.16085 0.16445 0.21996 0.22011 0.23282 Eigenvalues --- 0.23828 0.24758 0.26201 0.31005 0.31996 Eigenvalues --- 0.33239 0.35367 0.35701 0.35706 0.35731 Eigenvalues --- 0.36191 0.37501 0.39829 0.42285 0.42912 Eigenvalues --- 0.45345 0.46182 0.46769 0.47063 0.47826 Eigenvalues --- 0.53670 0.60152 0.64485 0.84358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.25617509D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.49139 -0.46702 -0.05607 0.03169 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00081806 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81327 -0.00000 0.00000 -0.00001 -0.00000 2.81327 R2 2.06712 -0.00002 -0.00004 -0.00001 -0.00005 2.06707 R3 2.06722 -0.00001 0.00001 -0.00003 -0.00002 2.06721 R4 2.05652 -0.00001 -0.00000 -0.00002 -0.00002 2.05650 R5 2.46391 -0.00002 -0.00002 -0.00001 -0.00003 2.46388 R6 2.47966 0.00001 0.00000 0.00001 0.00001 2.47967 R7 2.71156 -0.00001 0.00001 0.00000 0.00001 2.71158 R8 1.91540 0.00000 0.00000 -0.00000 0.00000 1.91541 R9 2.63892 0.00000 0.00000 -0.00001 -0.00001 2.63892 R10 2.63542 -0.00000 -0.00001 -0.00000 -0.00001 2.63541 R11 2.61809 -0.00000 -0.00000 0.00000 -0.00000 2.61808 R12 2.05054 -0.00000 -0.00000 -0.00000 -0.00000 2.05054 R13 2.62978 0.00000 0.00000 0.00000 0.00001 2.62978 R14 2.04503 0.00000 0.00000 -0.00000 0.00000 2.04503 R15 2.62840 -0.00000 -0.00001 0.00000 -0.00000 2.62840 R16 2.04554 -0.00000 -0.00000 0.00000 0.00000 2.04554 R17 2.62533 0.00000 0.00001 -0.00000 0.00001 2.62534 R18 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R19 2.03600 0.00000 0.00000 -0.00000 0.00000 2.03600 R20 1.83156 -0.00000 -0.00000 -0.00000 -0.00000 1.83156 A1 1.91279 0.00001 0.00008 0.00003 0.00011 1.91289 A2 1.91373 -0.00000 -0.00009 0.00001 -0.00007 1.91366 A3 1.95743 0.00000 0.00000 -0.00001 -0.00000 1.95743 A4 1.88712 -0.00000 0.00002 -0.00000 0.00002 1.88714 A5 1.89606 -0.00000 0.00001 -0.00001 -0.00000 1.89606 A6 1.89528 -0.00000 -0.00002 -0.00002 -0.00005 1.89524 A7 2.12292 0.00001 -0.00001 0.00001 0.00001 2.12293 A8 2.09864 0.00001 -0.00002 0.00002 -0.00000 2.09864 A9 2.06163 -0.00001 0.00002 -0.00003 -0.00001 2.06162 A10 2.31864 -0.00002 -0.00005 -0.00005 -0.00011 2.31854 A11 1.99048 0.00001 0.00001 0.00002 0.00004 1.99052 A12 1.97380 0.00001 0.00004 0.00003 0.00007 1.97388 A13 2.00749 0.00001 0.00002 0.00002 0.00004 2.00753 A14 2.16349 -0.00002 -0.00003 -0.00004 -0.00006 2.16342 A15 2.11205 0.00001 0.00001 0.00001 0.00002 2.11208 A16 2.08837 -0.00000 -0.00001 -0.00001 -0.00002 2.08835 A17 2.10232 0.00000 -0.00000 0.00000 -0.00000 2.10232 A18 2.09248 0.00000 0.00001 0.00001 0.00002 2.09251 A19 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A20 2.08816 -0.00000 -0.00000 0.00000 -0.00000 2.08816 A21 2.10243 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A22 2.09430 0.00000 0.00000 0.00000 0.00001 2.09430 A23 2.09443 -0.00000 -0.00000 -0.00000 -0.00001 2.09442 A24 2.09445 0.00000 0.00000 -0.00000 0.00000 2.09445 A25 2.11046 -0.00000 -0.00000 -0.00001 -0.00001 2.11045 A26 2.09542 0.00000 0.00001 0.00000 0.00001 2.09543 A27 2.07731 -0.00000 -0.00001 0.00000 -0.00000 2.07730 A28 2.06855 -0.00000 -0.00000 -0.00000 -0.00001 2.06855 A29 2.12410 -0.00000 0.00001 -0.00001 -0.00000 2.12410 A30 2.09052 0.00000 -0.00000 0.00001 0.00001 2.09052 A31 1.95693 -0.00000 -0.00000 -0.00002 -0.00003 1.95691 D1 2.12410 0.00000 0.00041 -0.00003 0.00038 2.12448 D2 -1.01752 -0.00000 0.00030 -0.00004 0.00026 -1.01726 D3 -2.09024 0.00000 0.00043 -0.00001 0.00042 -2.08982 D4 1.05133 0.00000 0.00031 -0.00001 0.00030 1.05163 D5 0.01676 -0.00000 0.00034 -0.00003 0.00031 0.01706 D6 -3.12486 -0.00000 0.00022 -0.00003 0.00019 -3.12467 D7 -3.13086 -0.00001 -0.00028 -0.00006 -0.00034 -3.13120 D8 -0.01561 -0.00000 -0.00014 -0.00001 -0.00015 -0.01576 D9 0.01076 -0.00001 -0.00017 -0.00006 -0.00023 0.01053 D10 3.12601 0.00000 -0.00003 -0.00001 -0.00004 3.12597 D11 0.01102 0.00000 0.00033 0.00002 0.00035 0.01138 D12 -3.13059 -0.00000 0.00022 0.00002 0.00024 -3.13035 D13 2.94539 0.00000 -0.00115 0.00003 -0.00112 2.94427 D14 -0.21490 0.00000 -0.00127 0.00001 -0.00126 -0.21616 D15 -0.17005 -0.00000 -0.00129 -0.00002 -0.00131 -0.17136 D16 2.95284 -0.00000 -0.00141 -0.00003 -0.00145 2.95139 D17 3.13293 -0.00000 -0.00011 0.00001 -0.00009 3.13283 D18 -0.01345 0.00000 -0.00013 0.00004 -0.00010 -0.01354 D19 0.00944 0.00000 0.00001 0.00003 0.00004 0.00947 D20 -3.13694 0.00000 -0.00002 0.00005 0.00004 -3.13690 D21 -3.12908 0.00000 0.00014 -0.00001 0.00013 -3.12896 D22 0.00553 0.00000 0.00012 -0.00000 0.00012 0.00565 D23 -0.00727 -0.00000 0.00001 -0.00003 -0.00002 -0.00728 D24 3.12735 0.00000 -0.00000 -0.00002 -0.00002 3.12733 D25 -0.00451 -0.00000 -0.00002 -0.00001 -0.00003 -0.00454 D26 3.13834 -0.00000 -0.00002 -0.00001 -0.00004 3.13831 D27 -3.14135 -0.00000 0.00001 -0.00003 -0.00003 -3.14138 D28 0.00150 -0.00000 0.00000 -0.00003 -0.00003 0.00147 D29 -0.00235 0.00000 0.00001 -0.00001 0.00000 -0.00235 D30 -3.14020 0.00000 0.00006 -0.00001 0.00005 -3.14015 D31 3.13797 0.00000 0.00002 -0.00001 0.00001 3.13797 D32 0.00012 0.00000 0.00006 -0.00001 0.00005 0.00017 D33 0.00451 0.00000 0.00001 0.00001 0.00002 0.00453 D34 -3.13464 0.00000 0.00001 0.00002 0.00003 -3.13461 D35 -3.14082 -0.00000 -0.00004 0.00001 -0.00003 -3.14085 D36 0.00321 -0.00000 -0.00004 0.00002 -0.00002 0.00319 D37 0.00028 -0.00000 -0.00002 0.00001 -0.00001 0.00027 D38 -3.13447 -0.00000 -0.00001 -0.00000 -0.00001 -3.13448 D39 3.13946 -0.00000 -0.00002 -0.00000 -0.00002 3.13943 D40 0.00470 -0.00000 -0.00000 -0.00001 -0.00002 0.00469 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004093 0.001800 NO RMS Displacement 0.000818 0.001200 YES Predicted change in Energy=-7.665858D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011130 0.024122 0.002925 2 6 0 0.022355 0.000813 1.491083 3 7 0 1.144978 0.065991 2.150964 4 6 0 1.455586 0.052117 3.551780 5 6 0 2.809607 -0.105188 3.855041 6 6 0 3.218173 -0.121473 5.178758 7 6 0 2.279902 0.024118 6.196137 8 6 0 0.934696 0.188465 5.883121 9 6 0 0.506059 0.204779 4.561730 10 1 0 -0.539597 0.339876 4.340018 11 1 0 0.204867 0.308281 6.673414 12 1 0 2.597422 0.012982 7.230914 13 1 0 4.267139 -0.246454 5.413647 14 1 0 3.541264 -0.218916 3.061833 15 1 0 1.968067 0.117613 1.561707 16 8 0 -1.093471 -0.086868 2.175973 17 1 0 -1.871640 -0.140150 1.600649 18 1 0 -0.500227 -0.881521 -0.367338 19 1 0 -0.589961 0.887310 -0.338426 20 1 0 0.985998 0.082283 -0.429103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488717 0.000000 3 N 2.439756 1.303830 0.000000 4 C 3.840105 2.510628 1.434905 0.000000 5 C 4.776199 3.656270 2.388341 1.396455 0.000000 6 C 6.102364 4.881307 3.674346 2.404975 1.385431 7 C 6.603386 5.218678 4.201575 2.770001 2.403755 8 C 5.958045 4.489719 3.740082 2.392712 2.777522 9 C 4.591603 3.115196 2.497853 1.394599 2.429367 10 H 4.380565 2.923557 2.775745 2.164459 3.413276 11 H 6.680032 5.194651 4.625480 3.372613 3.859903 12 H 7.684301 6.291008 5.283776 3.852447 3.384598 13 H 6.903094 5.784967 4.526655 3.385339 2.138599 14 H 4.694197 3.859826 2.579349 2.159527 1.085097 15 H 2.521064 1.950493 1.013590 2.056043 2.453001 16 O 2.430209 1.312185 2.243801 2.899975 4.248956 17 H 2.457886 1.902391 3.073324 3.861905 5.195920 18 H 1.093847 2.122577 3.153780 4.478434 5.420903 19 H 1.093919 2.123184 3.143508 4.473870 5.488833 20 H 1.088253 2.149967 2.585012 4.008597 4.659892 6 7 8 9 10 6 C 0.000000 7 C 1.391621 0.000000 8 C 2.409659 1.390888 0.000000 9 C 2.800487 2.418769 1.389270 0.000000 10 H 3.877778 3.390348 2.139540 1.077406 0.000000 11 H 3.390973 2.148095 1.082391 2.135565 2.449482 12 H 2.148197 1.082454 2.147556 3.396341 4.278438 13 H 1.082184 2.152814 3.393336 3.882666 4.959957 14 H 2.143655 3.387324 3.862619 3.411991 4.312706 15 H 3.834447 4.645850 4.443815 3.338443 3.749239 16 O 5.254350 5.249161 4.234645 2.887108 2.274199 17 H 6.221689 6.195223 5.130601 3.813191 3.083651 18 H 6.720369 7.185298 6.501701 5.146686 4.863390 19 H 6.779296 7.189001 6.443649 5.067409 4.710632 20 H 6.039225 6.750658 6.313325 5.015352 5.013812 11 12 13 14 15 11 H 0.000000 12 H 2.474334 0.000000 13 H 4.289148 2.481475 0.000000 14 H 4.944998 4.280870 2.461439 0.000000 15 H 5.410617 5.704993 4.500635 2.199677 0.000000 16 O 4.697745 6.259800 6.264514 4.720482 3.129241 17 H 5.499628 7.189982 7.227368 5.607209 3.848546 18 H 7.175304 8.254030 7.520032 5.341527 3.288155 19 H 7.080461 8.259465 7.613356 5.463746 3.278177 20 H 7.148915 7.827985 6.709075 4.336674 2.220143 16 17 18 19 20 16 O 0.000000 17 H 0.969218 0.000000 18 H 2.729806 2.510653 0.000000 19 H 2.743127 2.541336 1.771341 0.000000 20 H 3.337547 3.512188 1.772455 1.771987 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.464190 -0.644161 0.055442 2 6 0 2.135624 0.023937 -0.014109 3 7 0 1.024654 -0.650883 0.087553 4 6 0 -0.357364 -0.267310 0.044529 5 6 0 -1.261723 -1.326940 -0.052442 6 6 0 -2.621831 -1.066001 -0.090334 7 6 0 -3.078267 0.247074 -0.026222 8 6 0 -2.169481 1.294786 0.078547 9 6 0 -0.801976 1.052618 0.115358 10 1 0 -0.114647 1.877619 0.203433 11 1 0 -2.523601 2.316050 0.135007 12 1 0 -4.140620 0.452794 -0.054347 13 1 0 -3.322385 -1.887113 -0.168566 14 1 0 -0.905917 -2.350814 -0.102638 15 1 0 1.156789 -1.649452 0.200536 16 8 0 2.057091 1.323060 -0.181267 17 1 0 2.931244 1.734950 -0.256018 18 1 0 4.024910 -0.442273 -0.861801 19 1 0 4.034235 -0.242319 0.898194 20 1 0 3.375648 -1.721762 0.178855 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6403319 0.7717969 0.6414283 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.7669788573 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 2.23D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000016 0.000000 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -440.751932935 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 6 -0.000003529 -0.000000919 0.000003429 2 6 0.000005569 0.000000015 -0.000005617 3 7 -0.000001493 -0.000001212 -0.000001027 4 6 0.000000641 0.000000688 0.000000507 5 6 -0.000000161 -0.000001402 0.000000811 6 6 0.000000313 0.000000223 -0.000000565 7 6 -0.000000752 0.000000862 0.000000062 8 6 0.000000085 0.000000080 0.000000239 9 6 -0.000001295 0.000000089 -0.000002839 10 1 -0.000001467 0.000000401 -0.000002711 11 1 -0.000000101 0.000001000 -0.000000170 12 1 -0.000000124 -0.000000117 0.000000032 13 1 -0.000000160 0.000000136 0.000000517 14 1 0.000000139 0.000001306 -0.000000059 15 1 0.000000402 -0.000000513 0.000000117 16 8 -0.000001864 -0.000001400 0.000009116 17 1 0.000000238 0.000001022 -0.000000313 18 1 0.000002080 0.000002027 -0.000001045 19 1 0.000002826 -0.000002378 -0.000000353 20 1 -0.000001348 0.000000092 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009116 RMS 0.000001983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015014 RMS 0.000003142 Search for a local minimum. Step number 27 out of a maximum of 101 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -8.16D-09 DEPred=-7.67D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.78D-03 DXMaxT set to 2.78D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 0 1 1 0 Eigenvalues --- 0.00021 0.00119 0.01279 0.01595 0.01837 Eigenvalues --- 0.01976 0.02200 0.02206 0.02217 0.02220 Eigenvalues --- 0.02229 0.02238 0.02261 0.02584 0.03221 Eigenvalues --- 0.06876 0.07117 0.15194 0.15822 0.15922 Eigenvalues --- 0.15981 0.15998 0.16002 0.16009 0.16026 Eigenvalues --- 0.16073 0.16345 0.21998 0.22013 0.23290 Eigenvalues --- 0.23756 0.24760 0.26256 0.31018 0.32153 Eigenvalues --- 0.33482 0.35363 0.35701 0.35706 0.35729 Eigenvalues --- 0.35924 0.36846 0.39288 0.42289 0.42895 Eigenvalues --- 0.45356 0.46118 0.46760 0.47074 0.47825 Eigenvalues --- 0.53683 0.58695 0.64074 0.72556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.57873896D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.38596 -0.38596 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033164 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81327 -0.00000 -0.00000 -0.00001 -0.00001 2.81326 R2 2.06707 -0.00000 -0.00002 0.00001 -0.00001 2.06706 R3 2.06721 -0.00000 -0.00001 0.00000 -0.00000 2.06720 R4 2.05650 -0.00000 -0.00001 0.00001 0.00000 2.05650 R5 2.46388 -0.00001 -0.00001 0.00000 -0.00001 2.46388 R6 2.47967 0.00001 0.00000 0.00001 0.00001 2.47968 R7 2.71158 -0.00000 0.00001 0.00000 0.00001 2.71158 R8 1.91541 0.00000 0.00000 -0.00000 0.00000 1.91541 R9 2.63892 -0.00000 -0.00000 -0.00000 -0.00001 2.63891 R10 2.63541 -0.00000 -0.00000 -0.00000 -0.00001 2.63541 R11 2.61808 -0.00000 -0.00000 0.00000 0.00000 2.61809 R12 2.05054 0.00000 -0.00000 0.00000 -0.00000 2.05054 R13 2.62978 0.00000 0.00000 -0.00000 0.00000 2.62978 R14 2.04503 0.00000 0.00000 0.00000 0.00000 2.04503 R15 2.62840 0.00000 -0.00000 0.00000 -0.00000 2.62840 R16 2.04554 -0.00000 0.00000 0.00000 0.00000 2.04554 R17 2.62534 -0.00000 0.00000 -0.00000 0.00000 2.62534 R18 2.04542 -0.00000 -0.00000 -0.00000 -0.00000 2.04542 R19 2.03600 0.00000 0.00000 0.00000 0.00000 2.03601 R20 1.83156 -0.00000 -0.00000 0.00000 0.00000 1.83156 A1 1.91289 0.00000 0.00004 -0.00001 0.00003 1.91293 A2 1.91366 0.00000 -0.00003 0.00002 -0.00000 1.91365 A3 1.95743 -0.00000 -0.00000 -0.00001 -0.00001 1.95742 A4 1.88714 -0.00000 0.00001 -0.00000 0.00000 1.88714 A5 1.89606 -0.00000 -0.00000 -0.00000 -0.00001 1.89606 A6 1.89524 -0.00000 -0.00002 -0.00000 -0.00002 1.89522 A7 2.12293 0.00000 0.00000 0.00000 0.00001 2.12294 A8 2.09864 0.00001 -0.00000 0.00001 0.00001 2.09865 A9 2.06162 -0.00001 -0.00000 -0.00002 -0.00002 2.06160 A10 2.31854 -0.00002 -0.00004 -0.00002 -0.00006 2.31848 A11 1.99052 0.00001 0.00001 0.00001 0.00003 1.99055 A12 1.97388 0.00001 0.00003 0.00001 0.00004 1.97391 A13 2.00753 0.00001 0.00002 0.00001 0.00003 2.00756 A14 2.16342 -0.00001 -0.00002 -0.00002 -0.00004 2.16338 A15 2.11208 0.00000 0.00001 0.00000 0.00001 2.11209 A16 2.08835 -0.00000 -0.00001 -0.00000 -0.00001 2.08834 A17 2.10232 0.00000 -0.00000 0.00000 0.00000 2.10232 A18 2.09251 0.00000 0.00001 0.00000 0.00001 2.09251 A19 2.09260 -0.00000 0.00000 -0.00000 0.00000 2.09261 A20 2.08816 0.00000 -0.00000 0.00000 0.00000 2.08816 A21 2.10242 -0.00000 -0.00000 -0.00000 -0.00000 2.10242 A22 2.09430 0.00000 0.00000 0.00000 0.00000 2.09431 A23 2.09442 -0.00000 -0.00000 -0.00000 -0.00000 2.09442 A24 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A25 2.11045 -0.00000 -0.00000 -0.00000 -0.00001 2.11045 A26 2.09543 0.00000 0.00000 -0.00000 0.00000 2.09543 A27 2.07730 0.00000 -0.00000 0.00000 0.00000 2.07731 A28 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06854 A29 2.12410 -0.00000 -0.00000 -0.00001 -0.00001 2.12409 A30 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A31 1.95691 -0.00000 -0.00001 0.00000 -0.00001 1.95690 D1 2.12448 -0.00000 0.00015 -0.00005 0.00010 2.12458 D2 -1.01726 -0.00000 0.00010 -0.00003 0.00007 -1.01719 D3 -2.08982 0.00000 0.00016 -0.00004 0.00012 -2.08970 D4 1.05163 0.00000 0.00012 -0.00003 0.00009 1.05172 D5 0.01706 -0.00000 0.00012 -0.00003 0.00009 0.01715 D6 -3.12467 -0.00000 0.00007 -0.00001 0.00006 -3.12461 D7 -3.13120 -0.00000 -0.00013 0.00005 -0.00008 -3.13129 D8 -0.01576 -0.00000 -0.00006 -0.00002 -0.00008 -0.01584 D9 0.01053 -0.00000 -0.00009 0.00004 -0.00005 0.01047 D10 3.12597 -0.00000 -0.00001 -0.00004 -0.00005 3.12592 D11 0.01138 -0.00000 0.00014 -0.00009 0.00004 0.01142 D12 -3.13035 -0.00000 0.00009 -0.00008 0.00001 -3.13034 D13 2.94427 0.00000 -0.00043 -0.00006 -0.00050 2.94378 D14 -0.21616 0.00000 -0.00048 -0.00007 -0.00055 -0.21671 D15 -0.17136 -0.00000 -0.00051 0.00001 -0.00050 -0.17186 D16 2.95139 -0.00000 -0.00056 0.00000 -0.00055 2.95084 D17 3.13283 0.00000 -0.00004 0.00001 -0.00002 3.13281 D18 -0.01354 0.00000 -0.00004 0.00003 -0.00001 -0.01355 D19 0.00947 0.00000 0.00002 0.00001 0.00003 0.00950 D20 -3.13690 0.00000 0.00001 0.00003 0.00004 -3.13686 D21 -3.12896 -0.00000 0.00005 -0.00001 0.00004 -3.12892 D22 0.00565 -0.00000 0.00005 -0.00002 0.00002 0.00567 D23 -0.00728 -0.00000 -0.00001 -0.00001 -0.00002 -0.00730 D24 3.12733 -0.00000 -0.00001 -0.00003 -0.00003 3.12729 D25 -0.00454 -0.00000 -0.00001 -0.00000 -0.00001 -0.00456 D26 3.13831 0.00000 -0.00001 0.00000 -0.00001 3.13830 D27 -3.14138 -0.00000 -0.00001 -0.00002 -0.00003 -3.14141 D28 0.00147 -0.00000 -0.00001 -0.00001 -0.00002 0.00145 D29 -0.00235 -0.00000 0.00000 -0.00001 -0.00001 -0.00236 D30 -3.14015 -0.00000 0.00002 -0.00002 -0.00000 -3.14016 D31 3.13797 -0.00000 0.00000 -0.00002 -0.00001 3.13796 D32 0.00017 -0.00000 0.00002 -0.00003 -0.00000 0.00016 D33 0.00453 0.00000 0.00001 0.00001 0.00002 0.00455 D34 -3.13461 0.00000 0.00001 0.00002 0.00003 -3.13458 D35 -3.14085 0.00000 -0.00001 0.00002 0.00001 -3.14084 D36 0.00319 0.00000 -0.00001 0.00003 0.00002 0.00321 D37 0.00027 -0.00000 -0.00000 -0.00000 -0.00001 0.00026 D38 -3.13448 -0.00000 -0.00000 0.00001 0.00001 -3.13447 D39 3.13943 -0.00000 -0.00001 -0.00001 -0.00002 3.13942 D40 0.00469 -0.00000 -0.00001 0.00001 0.00000 0.00469 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001543 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-1.205051D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4887 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3038 -DE/DX = 0.0 ! ! R6 R(2,16) 1.3122 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4349 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0136 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3965 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3946 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3854 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0851 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3916 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0822 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3909 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0825 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3893 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0824 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0774 -DE/DX = 0.0 ! ! R20 R(16,17) 0.9692 -DE/DX = 0.0 ! ! A1 A(2,1,18) 109.6007 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.6445 -DE/DX = 0.0 ! ! A3 A(2,1,20) 112.1524 -DE/DX = 0.0 ! ! A4 A(18,1,19) 108.125 -DE/DX = 0.0 ! ! A5 A(18,1,20) 108.6364 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.589 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6348 -DE/DX = 0.0 ! ! A8 A(1,2,16) 120.2431 -DE/DX = 0.0 ! ! A9 A(3,2,16) 118.1221 -DE/DX = 0.0 ! ! A10 A(2,3,4) 132.8424 -DE/DX = 0.0 ! ! A11 A(2,3,15) 114.0485 -DE/DX = 0.0 ! ! A12 A(4,3,15) 113.0949 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.0231 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.9549 -DE/DX = 0.0 ! ! A15 A(5,4,9) 121.0131 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6537 -DE/DX = 0.0 ! ! A17 A(4,5,14) 120.454 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.8917 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.8974 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.6427 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.4599 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9947 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.0016 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.0034 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.92 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.0591 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.0207 -DE/DX = 0.0 ! ! A28 A(4,9,8) 118.519 -DE/DX = 0.0 ! ! A29 A(4,9,10) 121.7017 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.7782 -DE/DX = 0.0 ! ! A31 A(2,16,17) 112.1224 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 121.7235 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -58.2846 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -119.7381 -DE/DX = 0.0 ! ! D4 D(19,1,2,16) 60.2538 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 0.9777 -DE/DX = 0.0 ! ! D6 D(20,1,2,16) -179.0304 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.4047 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) -0.9028 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) 0.6032 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) 179.1052 -DE/DX = 0.0 ! ! D11 D(1,2,16,17) 0.6517 -DE/DX = 0.0 ! ! D12 D(3,2,16,17) -179.3561 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 168.6944 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -12.385 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) -9.8184 -DE/DX = 0.0 ! ! D16 D(15,3,4,9) 169.1022 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 179.4982 -DE/DX = 0.0 ! ! D18 D(3,4,5,14) -0.7759 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 0.5429 -DE/DX = 0.0 ! ! D20 D(9,4,5,14) -179.7312 -DE/DX = 0.0 ! ! D21 D(3,4,9,8) -179.276 -DE/DX = 0.0 ! ! D22 D(3,4,9,10) 0.3239 -DE/DX = 0.0 ! ! D23 D(5,4,9,8) -0.4172 -DE/DX = 0.0 ! ! D24 D(5,4,9,10) 179.1826 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) -0.2604 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) 179.8117 -DE/DX = 0.0 ! ! D27 D(14,5,6,7) -179.9879 -DE/DX = 0.0 ! ! D28 D(14,5,6,13) 0.0842 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.1346 -DE/DX = 0.0 ! ! D30 D(5,6,7,12) -179.9176 -DE/DX = 0.0 ! ! D31 D(13,6,7,8) 179.7927 -DE/DX = 0.0 ! ! D32 D(13,6,7,12) 0.0097 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.2595 -DE/DX = 0.0 ! ! D34 D(6,7,8,11) -179.6 -DE/DX = 0.0 ! ! D35 D(12,7,8,9) -179.9575 -DE/DX = 0.0 ! ! D36 D(12,7,8,11) 0.183 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 0.0153 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) -179.5925 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) 179.8763 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) 0.2685 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011130 0.024122 0.002925 2 6 0 0.022355 0.000813 1.491083 3 7 0 1.144978 0.065991 2.150964 4 6 0 1.455586 0.052117 3.551780 5 6 0 2.809607 -0.105188 3.855041 6 6 0 3.218173 -0.121473 5.178758 7 6 0 2.279902 0.024118 6.196137 8 6 0 0.934696 0.188465 5.883121 9 6 0 0.506059 0.204779 4.561730 10 1 0 -0.539597 0.339876 4.340018 11 1 0 0.204867 0.308281 6.673414 12 1 0 2.597422 0.012982 7.230914 13 1 0 4.267139 -0.246454 5.413647 14 1 0 3.541264 -0.218916 3.061833 15 1 0 1.968067 0.117613 1.561707 16 8 0 -1.093471 -0.086868 2.175973 17 1 0 -1.871640 -0.140150 1.600649 18 1 0 -0.500227 -0.881521 -0.367338 19 1 0 -0.589961 0.887310 -0.338426 20 1 0 0.985998 0.082283 -0.429103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488717 0.000000 3 N 2.439756 1.303830 0.000000 4 C 3.840105 2.510628 1.434905 0.000000 5 C 4.776199 3.656270 2.388341 1.396455 0.000000 6 C 6.102364 4.881307 3.674346 2.404975 1.385431 7 C 6.603386 5.218678 4.201575 2.770001 2.403755 8 C 5.958045 4.489719 3.740082 2.392712 2.777522 9 C 4.591603 3.115196 2.497853 1.394599 2.429367 10 H 4.380565 2.923557 2.775745 2.164459 3.413276 11 H 6.680032 5.194651 4.625480 3.372613 3.859903 12 H 7.684301 6.291008 5.283776 3.852447 3.384598 13 H 6.903094 5.784967 4.526655 3.385339 2.138599 14 H 4.694197 3.859826 2.579349 2.159527 1.085097 15 H 2.521064 1.950493 1.013590 2.056043 2.453001 16 O 2.430209 1.312185 2.243801 2.899975 4.248956 17 H 2.457886 1.902391 3.073324 3.861905 5.195920 18 H 1.093847 2.122577 3.153780 4.478434 5.420903 19 H 1.093919 2.123184 3.143508 4.473870 5.488833 20 H 1.088253 2.149967 2.585012 4.008597 4.659892 6 7 8 9 10 6 C 0.000000 7 C 1.391621 0.000000 8 C 2.409659 1.390888 0.000000 9 C 2.800487 2.418769 1.389270 0.000000 10 H 3.877778 3.390348 2.139540 1.077406 0.000000 11 H 3.390973 2.148095 1.082391 2.135565 2.449482 12 H 2.148197 1.082454 2.147556 3.396341 4.278438 13 H 1.082184 2.152814 3.393336 3.882666 4.959957 14 H 2.143655 3.387324 3.862619 3.411991 4.312706 15 H 3.834447 4.645850 4.443815 3.338443 3.749239 16 O 5.254350 5.249161 4.234645 2.887108 2.274199 17 H 6.221689 6.195223 5.130601 3.813191 3.083651 18 H 6.720369 7.185298 6.501701 5.146686 4.863390 19 H 6.779296 7.189001 6.443649 5.067409 4.710632 20 H 6.039225 6.750658 6.313325 5.015352 5.013812 11 12 13 14 15 11 H 0.000000 12 H 2.474334 0.000000 13 H 4.289148 2.481475 0.000000 14 H 4.944998 4.280870 2.461439 0.000000 15 H 5.410617 5.704993 4.500635 2.199677 0.000000 16 O 4.697745 6.259800 6.264514 4.720482 3.129241 17 H 5.499628 7.189982 7.227368 5.607209 3.848546 18 H 7.175304 8.254030 7.520032 5.341527 3.288155 19 H 7.080461 8.259465 7.613356 5.463746 3.278177 20 H 7.148915 7.827985 6.709075 4.336674 2.220143 16 17 18 19 20 16 O 0.000000 17 H 0.969218 0.000000 18 H 2.729806 2.510653 0.000000 19 H 2.743127 2.541336 1.771341 0.000000 20 H 3.337547 3.512188 1.772455 1.771987 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.464190 -0.644161 0.055442 2 6 0 2.135624 0.023937 -0.014109 3 7 0 1.024654 -0.650883 0.087553 4 6 0 -0.357364 -0.267310 0.044529 5 6 0 -1.261723 -1.326940 -0.052442 6 6 0 -2.621831 -1.066001 -0.090334 7 6 0 -3.078267 0.247074 -0.026222 8 6 0 -2.169481 1.294786 0.078547 9 6 0 -0.801976 1.052618 0.115358 10 1 0 -0.114647 1.877619 0.203433 11 1 0 -2.523601 2.316050 0.135007 12 1 0 -4.140620 0.452794 -0.054347 13 1 0 -3.322385 -1.887113 -0.168566 14 1 0 -0.905917 -2.350814 -0.102638 15 1 0 1.156789 -1.649452 0.200536 16 8 0 2.057091 1.323060 -0.181267 17 1 0 2.931244 1.734950 -0.256018 18 1 0 4.024910 -0.442273 -0.861801 19 1 0 4.034235 -0.242319 0.898194 20 1 0 3.375648 -1.721762 0.178855 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6403319 0.7717969 0.6414283 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.38498 -14.57894 -10.51019 -10.38347 -10.37268 Alpha occ. eigenvalues -- -10.32971 -10.32593 -10.31546 -10.31460 -10.31287 Alpha occ. eigenvalues -- -1.31614 -1.17453 -1.01525 -0.96029 -0.90844 Alpha occ. eigenvalues -- -0.89939 -0.86227 -0.79352 -0.77014 -0.72330 Alpha occ. eigenvalues -- -0.71418 -0.68585 -0.67511 -0.64751 -0.60523 Alpha occ. eigenvalues -- -0.60175 -0.59038 -0.58632 -0.58014 -0.56660 Alpha occ. eigenvalues -- -0.56052 -0.50526 -0.50075 -0.49391 -0.40312 Alpha occ. eigenvalues -- -0.39786 Alpha virt. eigenvalues -- -0.22773 -0.16897 -0.15767 -0.13980 -0.13173 Alpha virt. eigenvalues -- -0.10980 -0.09711 -0.09036 -0.08375 -0.07746 Alpha virt. eigenvalues -- -0.06466 -0.05723 -0.05509 -0.05189 -0.04138 Alpha virt. eigenvalues -- -0.03456 -0.03085 -0.02205 -0.01286 -0.00861 Alpha virt. eigenvalues -- -0.00420 0.00055 0.00871 0.01262 0.02030 Alpha virt. eigenvalues -- 0.02441 0.03156 0.03340 0.04148 0.04255 Alpha virt. eigenvalues -- 0.05126 0.05777 0.06436 0.07624 0.07766 Alpha virt. eigenvalues -- 0.08004 0.08655 0.09013 0.09537 0.09815 Alpha virt. eigenvalues -- 0.10512 0.10840 0.11148 0.12363 0.12443 Alpha virt. eigenvalues -- 0.12814 0.13629 0.13815 0.14460 0.15496 Alpha virt. eigenvalues -- 0.15872 0.17374 0.17430 0.18012 0.18601 Alpha virt. eigenvalues -- 0.18881 0.20006 0.21581 0.23042 0.23489 Alpha virt. eigenvalues -- 0.25301 0.27473 0.27875 0.29371 0.31845 Alpha virt. eigenvalues -- 0.34338 0.35523 0.36628 0.37441 0.37757 Alpha virt. eigenvalues -- 0.38244 0.39233 0.39493 0.40715 0.40974 Alpha virt. eigenvalues -- 0.41541 0.41953 0.42644 0.43928 0.45141 Alpha virt. eigenvalues -- 0.45925 0.46839 0.47681 0.48952 0.50185 Alpha virt. eigenvalues -- 0.50914 0.51684 0.52321 0.52474 0.53360 Alpha virt. eigenvalues -- 0.54020 0.54806 0.57155 0.57626 0.58852 Alpha virt. eigenvalues -- 0.59161 0.60295 0.62610 0.63465 0.63664 Alpha virt. eigenvalues -- 0.64566 0.66029 0.66466 0.67186 0.68121 Alpha virt. eigenvalues -- 0.68943 0.70191 0.70832 0.71025 0.72591 Alpha virt. eigenvalues -- 0.73494 0.74695 0.76093 0.80678 0.81657 Alpha virt. eigenvalues -- 0.84252 0.86498 0.88053 0.89929 0.90235 Alpha virt. eigenvalues -- 0.92012 0.92357 0.94886 0.98452 0.98952 Alpha virt. eigenvalues -- 0.99611 1.02954 1.03884 1.05158 1.09284 Alpha virt. eigenvalues -- 1.10073 1.11012 1.12826 1.14031 1.15698 Alpha virt. eigenvalues -- 1.16421 1.17573 1.20245 1.20639 1.22365 Alpha virt. eigenvalues -- 1.23162 1.23633 1.25649 1.26254 1.27383 Alpha virt. eigenvalues -- 1.28525 1.36246 1.38162 1.39762 1.40783 Alpha virt. eigenvalues -- 1.42335 1.43150 1.45832 1.45976 1.48660 Alpha virt. eigenvalues -- 1.49631 1.50398 1.56647 1.57387 1.58473 Alpha virt. eigenvalues -- 1.62302 1.64499 1.68097 1.70123 1.71237 Alpha virt. eigenvalues -- 1.75328 1.77458 1.79200 1.80865 1.86320 Alpha virt. eigenvalues -- 1.87374 1.92380 1.95865 1.96738 2.02833 Alpha virt. eigenvalues -- 2.06613 2.09419 2.10509 2.12933 2.15271 Alpha virt. eigenvalues -- 2.18276 2.19212 2.20783 2.21437 2.24925 Alpha virt. eigenvalues -- 2.32785 2.39848 2.44416 2.46682 2.47159 Alpha virt. eigenvalues -- 2.49528 2.51917 2.53958 2.56215 2.60429 Alpha virt. eigenvalues -- 2.61545 2.62125 2.63865 2.64764 2.65218 Alpha virt. eigenvalues -- 2.65607 2.69753 2.70562 2.70781 2.74704 Alpha virt. eigenvalues -- 2.75368 2.77078 2.83737 2.87952 2.92720 Alpha virt. eigenvalues -- 2.95523 2.96706 2.97300 2.98027 3.00201 Alpha virt. eigenvalues -- 3.04866 3.06186 3.08674 3.10047 3.13156 Alpha virt. eigenvalues -- 3.14948 3.15133 3.15925 3.16191 3.17054 Alpha virt. eigenvalues -- 3.19250 3.20634 3.22761 3.26466 3.27713 Alpha virt. eigenvalues -- 3.28225 3.30150 3.31043 3.32096 3.34860 Alpha virt. eigenvalues -- 3.38863 3.41512 3.43532 3.44504 3.45068 Alpha virt. eigenvalues -- 3.46041 3.47312 3.50301 3.52088 3.57510 Alpha virt. eigenvalues -- 3.59370 3.61570 3.62585 3.63274 3.65838 Alpha virt. eigenvalues -- 3.68495 3.71593 3.74943 3.75573 3.79559 Alpha virt. eigenvalues -- 3.80949 3.81683 3.82655 3.94246 4.00220 Alpha virt. eigenvalues -- 4.01487 4.09309 4.20302 4.25084 4.40187 Alpha virt. eigenvalues -- 4.48122 4.63134 4.67853 4.76008 4.80918 Alpha virt. eigenvalues -- 4.85304 4.88008 5.02604 5.15674 5.21676 Alpha virt. eigenvalues -- 5.25803 5.38262 5.59647 5.86956 6.63955 Alpha virt. eigenvalues -- 6.75026 6.80938 7.06621 7.12344 23.53348 Alpha virt. eigenvalues -- 23.76335 23.85331 23.87152 23.89438 23.95555 Alpha virt. eigenvalues -- 23.97070 24.02092 35.49104 49.76150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.963548 -0.355005 -0.037943 -0.239842 -0.094492 0.000317 2 C -0.355005 5.349204 0.426264 -0.103189 -0.012796 0.001887 3 N -0.037943 0.426264 6.471665 -0.070130 -0.012458 0.054639 4 C -0.239842 -0.103189 -0.070130 7.343803 -0.023816 -0.127962 5 C -0.094492 -0.012796 -0.012458 -0.023816 7.277187 0.384079 6 C 0.000317 0.001887 0.054639 -0.127962 0.384079 5.055808 7 C 0.011428 0.011232 0.001231 -0.462230 0.119845 0.439629 8 C -0.010324 -0.075974 0.017336 -0.235319 -0.181607 0.236049 9 C 0.176192 -0.008906 -0.012976 -0.239436 -1.307363 -0.307570 10 H 0.000277 0.000102 -0.002959 -0.118882 -0.006877 -0.003342 11 H 0.000193 0.001287 -0.000259 0.027966 -0.003699 0.023886 12 H -0.000005 0.000075 0.000391 -0.004457 0.028813 -0.077262 13 H 0.000030 0.000190 -0.000500 0.039186 -0.082041 0.432271 14 H -0.000768 0.010634 0.000526 -0.092485 0.422428 -0.017832 15 H 0.017510 -0.055882 0.359552 -0.046950 0.001745 -0.001095 16 O 0.042384 0.277111 0.038656 -0.319243 -0.020316 -0.000299 17 H -0.060372 0.057203 -0.005254 0.016835 -0.010956 0.000040 18 H 0.383068 -0.015783 0.002563 -0.010752 -0.005748 -0.000004 19 H 0.372175 -0.007721 -0.003477 0.004680 0.006638 0.000004 20 H 0.426897 -0.079395 0.006321 0.020179 -0.007308 -0.001068 7 8 9 10 11 12 1 C 0.011428 -0.010324 0.176192 0.000277 0.000193 -0.000005 2 C 0.011232 -0.075974 -0.008906 0.000102 0.001287 0.000075 3 N 0.001231 0.017336 -0.012976 -0.002959 -0.000259 0.000391 4 C -0.462230 -0.235319 -0.239436 -0.118882 0.027966 -0.004457 5 C 0.119845 -0.181607 -1.307363 -0.006877 -0.003699 0.028813 6 C 0.439629 0.236049 -0.307570 -0.003342 0.023886 -0.077262 7 C 5.059446 0.426547 0.108203 0.022322 -0.060120 0.442130 8 C 0.426547 6.324153 -0.668370 0.002316 0.417749 -0.077600 9 C 0.108203 -0.668370 7.553679 0.457020 -0.061537 0.034444 10 H 0.022322 0.002316 0.457020 0.535946 -0.005239 -0.000317 11 H -0.060120 0.417749 -0.061537 -0.005239 0.544371 -0.004750 12 H 0.442130 -0.077600 0.034444 -0.000317 -0.004750 0.538946 13 H -0.063866 0.021893 0.000845 0.000074 -0.000318 -0.004603 14 H 0.005949 0.003731 0.001504 -0.000281 0.000071 -0.000344 15 H 0.002046 -0.001776 0.019288 -0.000171 0.000030 -0.000010 16 O 0.005221 0.004236 0.226808 -0.008639 -0.000072 0.000011 17 H -0.000829 -0.001085 0.007512 0.000386 -0.000007 0.000000 18 H -0.000040 0.001138 0.010701 0.000035 -0.000000 0.000000 19 H 0.000033 -0.000350 -0.006784 -0.000025 0.000000 -0.000000 20 H -0.000090 0.000069 -0.000696 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000030 -0.000768 0.017510 0.042384 -0.060372 0.383068 2 C 0.000190 0.010634 -0.055882 0.277111 0.057203 -0.015783 3 N -0.000500 0.000526 0.359552 0.038656 -0.005254 0.002563 4 C 0.039186 -0.092485 -0.046950 -0.319243 0.016835 -0.010752 5 C -0.082041 0.422428 0.001745 -0.020316 -0.010956 -0.005748 6 C 0.432271 -0.017832 -0.001095 -0.000299 0.000040 -0.000004 7 C -0.063866 0.005949 0.002046 0.005221 -0.000829 -0.000040 8 C 0.021893 0.003731 -0.001776 0.004236 -0.001085 0.001138 9 C 0.000845 0.001504 0.019288 0.226808 0.007512 0.010701 10 H 0.000074 -0.000281 -0.000171 -0.008639 0.000386 0.000035 11 H -0.000318 0.000071 0.000030 -0.000072 -0.000007 -0.000000 12 H -0.004603 -0.000344 -0.000010 0.000011 0.000000 0.000000 13 H 0.540629 -0.005709 -0.000074 0.000001 0.000000 0.000000 14 H -0.005709 0.558096 0.013647 -0.000125 -0.000011 0.000005 15 H -0.000074 0.013647 0.410330 0.007513 -0.000683 0.000089 16 O 0.000001 -0.000125 0.007513 7.816189 0.260722 0.001260 17 H 0.000000 -0.000011 -0.000683 0.260722 0.394913 0.000163 18 H 0.000000 0.000005 0.000089 0.001260 0.000163 0.482995 19 H 0.000000 -0.000001 -0.000609 0.004976 -0.002033 -0.026940 20 H 0.000000 -0.000012 0.006858 0.004303 0.000558 -0.016863 19 20 1 C 0.372175 0.426897 2 C -0.007721 -0.079395 3 N -0.003477 0.006321 4 C 0.004680 0.020179 5 C 0.006638 -0.007308 6 C 0.000004 -0.001068 7 C 0.000033 -0.000090 8 C -0.000350 0.000069 9 C -0.006784 -0.000696 10 H -0.000025 -0.000001 11 H 0.000000 0.000000 12 H -0.000000 0.000000 13 H 0.000000 0.000000 14 H -0.000001 -0.000012 15 H -0.000609 0.006858 16 O 0.004976 0.004303 17 H -0.002033 0.000558 18 H -0.026940 -0.016863 19 H 0.481721 -0.017274 20 H -0.017274 0.489827 Mulliken charges: 1 1 C -0.595268 2 C 0.579460 3 N -0.233188 4 C 0.642043 5 C -0.471257 6 C -0.092174 7 C -0.068088 8 C -0.202810 9 C 0.017441 10 H 0.128254 11 H 0.120447 12 H 0.124538 13 H 0.121991 14 H 0.100975 15 H 0.268641 16 O -0.340698 17 H 0.342898 18 H 0.194114 19 H 0.194987 20 H 0.167695 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038473 2 C 0.579460 3 N 0.035454 4 C 0.642043 5 C -0.370282 6 C 0.029817 7 C 0.056450 8 C -0.082364 9 C 0.145696 16 O 0.002200 Electronic spatial extent (au): = 1706.8234 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5915 Y= -0.9459 Z= 0.0528 Tot= 6.6592 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7850 YY= -42.6425 ZZ= -60.2970 XY= 0.9399 XZ= -0.0680 YZ= -0.2688 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.4565 YY= -4.4010 ZZ= -22.0555 XY= 0.9399 XZ= -0.0680 YZ= -0.2688 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 79.8418 YYY= 2.0529 ZZZ= -0.8189 XYY= 13.8390 XXY= 10.1688 XXZ= -3.8028 XZZ= 16.0266 YZZ= 1.5296 YYZ= 0.0500 XYZ= -3.7413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1185.7269 YYYY= -344.6015 ZZZZ= -73.5636 XXXY= 42.6653 XXXZ= -3.1988 YYYX= 19.0025 YYYZ= -2.3359 ZZZX= -1.9627 ZZZY= -1.8423 XXYY= -268.2364 XXZZ= -308.6145 YYZZ= -88.0178 XXYZ= -3.8154 YYXZ= -1.7528 ZZXY= 3.5938 N-N= 4.987669788572D+02 E-N=-2.010897641229D+03 KE= 4.389407330477D+02 B after Tr= -0.020789 0.034704 0.004714 Rot= 0.999872 -0.006762 -0.000804 -0.014457 Ang= -1.83 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,7,A11,8,D10,0 H,5,B13,6,A12,7,D11,0 H,3,B14,4,A13,5,D12,0 O,2,B15,1,A14,3,D13,0 H,16,B16,2,A15,1,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.48871695 B2=1.30383028 B3=1.43490535 B4=1.39645458 B5=1.38543057 B6=1.39162095 B7=1.39088765 B8=1.3945994 B9=1.07740633 B10=1.08239091 B11=1.08245361 B12=1.08218373 B13=1.08509712 B14=1.01358987 B15=1.31218487 B16=0.96921755 B17=1.09384666 B18=1.09391894 B19=1.08825298 A1=121.6348286 A2=132.84239059 A3=115.02311128 A4=119.65369937 A5=119.89739304 A6=119.99469312 A7=121.01308286 A8=121.70168909 A9=119.020731 A10=120.00158784 A11=120.4598819 A12=119.89172722 A13=113.09489701 A14=120.24306238 A15=112.12241899 A16=109.60071358 A17=109.64453303 A18=112.1523789 D1=-179.40474415 D2=168.69438111 D3=179.49817772 D4=-0.26036862 D5=-0.13463446 D6=0.54286653 D7=179.18264477 D8=179.87630846 D9=-179.91762127 D10=179.7926797 D11=-179.98787257 D12=-9.81842925 D13=179.99190022 D14=0.65174356 D15=121.7234767 D16=-119.73814005 D17=0.97772099 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C8H10N1O1(1+)\ESSELMAN\ 04-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H10ON(+1) O-protonat ed acetanilide C1\\1,1\C,-0.0111297362,0.0241224427,0.002925284\C,0.02 23552889,0.000812683,1.4910830555\N,1.1449780031,0.0659910748,2.150964 429\C,1.4555864694,0.0521168896,3.5517796347\C,2.8096074649,-0.1051880 467,3.8550413929\C,3.2181731787,-0.1214730256,5.1787584008\C,2.2799022 763,0.0241183186,6.1961372576\C,0.9346961755,0.188464771,5.8831208921\ C,0.506059184,0.2047790314,4.5617299697\H,-0.539597105,0.3398757292,4. 3400179791\H,0.204866951,0.3082806982,6.6734142037\H,2.5974224057,0.01 29823381,7.2309139324\H,4.2671386626,-0.2464536286,5.4136474762\H,3.54 12643166,-0.2189162666,3.0618327859\H,1.9680670822,0.1176131231,1.5617 073035\O,-1.0934706846,-0.0868682244,2.1759725266\H,-1.8716397394,-0.1 401496805,1.6006494217\H,-0.5002270631,-0.8815205055,-0.3673383731\H,- 0.5899608443,0.8873099373,-0.3384257862\H,0.9859978628,0.0822828005,-0 .4291030435\\Version=ES64L-G16RevC.01\State=1-A\HF=-440.7519329\RMSD=7 .825e-09\RMSF=1.983e-06\Dipole=-0.8920974,-0.0127121,-2.4633414\Quadru pole=2.378264,-16.3728862,13.9946222,-0.4489648,9.9302508,0.4199204\PG =C01 [X(C8H10N1O1)]\\@ The archive entry for this job was punched. THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 3 hours 20 minutes 30.7 seconds. Elapsed time: 0 days 0 hours 12 minutes 43.5 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon May 4 20:04:12 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-1704971/384848/Gau-7358.chk" --------------------------------------- C8H10ON(+1) O-protonated acetanilide C1 --------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0111297362,0.0241224427,0.002925284 C,0,0.0223552889,0.000812683,1.4910830555 N,0,1.1449780031,0.0659910748,2.150964429 C,0,1.4555864694,0.0521168896,3.5517796347 C,0,2.8096074649,-0.1051880467,3.8550413929 C,0,3.2181731787,-0.1214730256,5.1787584008 C,0,2.2799022763,0.0241183186,6.1961372576 C,0,0.9346961755,0.188464771,5.8831208921 C,0,0.506059184,0.2047790314,4.5617299697 H,0,-0.539597105,0.3398757292,4.3400179791 H,0,0.204866951,0.3082806982,6.6734142037 H,0,2.5974224057,0.0129823381,7.2309139324 H,0,4.2671386626,-0.2464536286,5.4136474762 H,0,3.5412643166,-0.2189162666,3.0618327859 H,0,1.9680670822,0.1176131231,1.5617073035 O,0,-1.0934706846,-0.0868682244,2.1759725266 H,0,-1.8716397394,-0.1401496805,1.6006494217 H,0,-0.5002270631,-0.8815205055,-0.3673383731 H,0,-0.5899608443,0.8873099373,-0.3384257862 H,0,0.9859978628,0.0822828005,-0.4291030435 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4887 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0938 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3038 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.3122 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4349 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0136 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3965 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3946 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3854 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0851 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3916 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0822 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3909 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0825 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3893 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0824 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0774 calculate D2E/DX2 analytically ! ! R20 R(16,17) 0.9692 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 109.6007 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 109.6445 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 112.1524 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 108.125 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 108.6364 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 108.589 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6348 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 120.2431 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 118.1221 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 132.8424 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 114.0485 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 113.0949 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.0231 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 123.9549 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 121.0131 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6537 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 120.454 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 119.8917 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.8974 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 119.6427 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 120.4599 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9947 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 120.0016 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 120.0034 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.92 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 120.0591 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 119.0207 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 118.519 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 121.7017 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 119.7782 calculate D2E/DX2 analytically ! ! A31 A(2,16,17) 112.1224 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 121.7235 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,16) -58.2846 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -119.7381 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,16) 60.2538 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 0.9777 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,16) -179.0304 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.4047 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) -0.9028 calculate D2E/DX2 analytically ! ! D9 D(16,2,3,4) 0.6032 calculate D2E/DX2 analytically ! ! D10 D(16,2,3,15) 179.1052 calculate D2E/DX2 analytically ! ! D11 D(1,2,16,17) 0.6517 calculate D2E/DX2 analytically ! ! D12 D(3,2,16,17) -179.3561 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 168.6944 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) -12.385 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,5) -9.8184 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,9) 169.1022 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 179.4982 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,14) -0.7759 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 0.5429 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,14) -179.7312 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,8) -179.276 calculate D2E/DX2 analytically ! ! D22 D(3,4,9,10) 0.3239 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,8) -0.4172 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,10) 179.1826 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) -0.2604 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,13) 179.8117 calculate D2E/DX2 analytically ! ! D27 D(14,5,6,7) -179.9879 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,13) 0.0842 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) -0.1346 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,12) -179.9176 calculate D2E/DX2 analytically ! ! D31 D(13,6,7,8) 179.7927 calculate D2E/DX2 analytically ! ! D32 D(13,6,7,12) 0.0097 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 0.2595 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,11) -179.6 calculate D2E/DX2 analytically ! ! D35 D(12,7,8,9) -179.9575 calculate D2E/DX2 analytically ! ! D36 D(12,7,8,11) 0.183 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 0.0153 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,10) -179.5925 calculate D2E/DX2 analytically ! ! D39 D(11,8,9,4) 179.8763 calculate D2E/DX2 analytically ! ! D40 D(11,8,9,10) 0.2685 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 6 0 -0.011130 0.024122 0.002925 2 6 0 0.022355 0.000813 1.491083 3 7 0 1.144978 0.065991 2.150964 4 6 0 1.455586 0.052117 3.551780 5 6 0 2.809607 -0.105188 3.855041 6 6 0 3.218173 -0.121473 5.178758 7 6 0 2.279902 0.024118 6.196137 8 6 0 0.934696 0.188465 5.883121 9 6 0 0.506059 0.204779 4.561730 10 1 0 -0.539597 0.339876 4.340018 11 1 0 0.204867 0.308281 6.673414 12 1 0 2.597422 0.012982 7.230914 13 1 0 4.267139 -0.246454 5.413647 14 1 0 3.541264 -0.218916 3.061833 15 1 0 1.968067 0.117613 1.561707 16 8 0 -1.093471 -0.086868 2.175973 17 1 0 -1.871640 -0.140150 1.600649 18 1 0 -0.500227 -0.881521 -0.367338 19 1 0 -0.589961 0.887310 -0.338426 20 1 0 0.985998 0.082283 -0.429103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488717 0.000000 3 N 2.439756 1.303830 0.000000 4 C 3.840105 2.510628 1.434905 0.000000 5 C 4.776199 3.656270 2.388341 1.396455 0.000000 6 C 6.102364 4.881307 3.674346 2.404975 1.385431 7 C 6.603386 5.218678 4.201575 2.770001 2.403755 8 C 5.958045 4.489719 3.740082 2.392712 2.777522 9 C 4.591603 3.115196 2.497853 1.394599 2.429367 10 H 4.380565 2.923557 2.775745 2.164459 3.413276 11 H 6.680032 5.194651 4.625480 3.372613 3.859903 12 H 7.684301 6.291008 5.283776 3.852447 3.384598 13 H 6.903094 5.784967 4.526655 3.385339 2.138599 14 H 4.694197 3.859826 2.579349 2.159527 1.085097 15 H 2.521064 1.950493 1.013590 2.056043 2.453001 16 O 2.430209 1.312185 2.243801 2.899975 4.248956 17 H 2.457886 1.902391 3.073324 3.861905 5.195920 18 H 1.093847 2.122577 3.153780 4.478434 5.420903 19 H 1.093919 2.123184 3.143508 4.473870 5.488833 20 H 1.088253 2.149967 2.585012 4.008597 4.659892 6 7 8 9 10 6 C 0.000000 7 C 1.391621 0.000000 8 C 2.409659 1.390888 0.000000 9 C 2.800487 2.418769 1.389270 0.000000 10 H 3.877778 3.390348 2.139540 1.077406 0.000000 11 H 3.390973 2.148095 1.082391 2.135565 2.449482 12 H 2.148197 1.082454 2.147556 3.396341 4.278438 13 H 1.082184 2.152814 3.393336 3.882666 4.959957 14 H 2.143655 3.387324 3.862619 3.411991 4.312706 15 H 3.834447 4.645850 4.443815 3.338443 3.749239 16 O 5.254350 5.249161 4.234645 2.887108 2.274199 17 H 6.221689 6.195223 5.130601 3.813191 3.083651 18 H 6.720369 7.185298 6.501701 5.146686 4.863390 19 H 6.779296 7.189001 6.443649 5.067409 4.710632 20 H 6.039225 6.750658 6.313325 5.015352 5.013812 11 12 13 14 15 11 H 0.000000 12 H 2.474334 0.000000 13 H 4.289148 2.481475 0.000000 14 H 4.944998 4.280870 2.461439 0.000000 15 H 5.410617 5.704993 4.500635 2.199677 0.000000 16 O 4.697745 6.259800 6.264514 4.720482 3.129241 17 H 5.499628 7.189982 7.227368 5.607209 3.848546 18 H 7.175304 8.254030 7.520032 5.341527 3.288155 19 H 7.080461 8.259465 7.613356 5.463746 3.278177 20 H 7.148915 7.827985 6.709075 4.336674 2.220143 16 17 18 19 20 16 O 0.000000 17 H 0.969218 0.000000 18 H 2.729806 2.510653 0.000000 19 H 2.743127 2.541336 1.771341 0.000000 20 H 3.337547 3.512188 1.772455 1.771987 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.464190 -0.644161 0.055442 2 6 0 2.135624 0.023937 -0.014109 3 7 0 1.024654 -0.650883 0.087553 4 6 0 -0.357364 -0.267310 0.044529 5 6 0 -1.261723 -1.326940 -0.052442 6 6 0 -2.621831 -1.066001 -0.090334 7 6 0 -3.078267 0.247074 -0.026222 8 6 0 -2.169481 1.294786 0.078547 9 6 0 -0.801976 1.052618 0.115358 10 1 0 -0.114647 1.877619 0.203433 11 1 0 -2.523601 2.316050 0.135007 12 1 0 -4.140620 0.452794 -0.054347 13 1 0 -3.322385 -1.887113 -0.168566 14 1 0 -0.905917 -2.350814 -0.102638 15 1 0 1.156789 -1.649452 0.200536 16 8 0 2.057091 1.323060 -0.181267 17 1 0 2.931244 1.734950 -0.256018 18 1 0 4.024910 -0.442273 -0.861801 19 1 0 4.034235 -0.242319 0.898194 20 1 0 3.375648 -1.721762 0.178855 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6403319 0.7717969 0.6414283 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.7669788572 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 330 RedAO= T EigKep= 2.23D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384848/Gau-7358.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) = -440.751932935 A.U. after 1 cycles NFock= 1 Conv=0.71D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 330 NBasis= 330 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 330 NOA= 36 NOB= 36 NVA= 294 NVB= 294 **** Warning!!: The largest alpha MO coefficient is 0.21322852D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1513059361. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.68D-14 1.59D-09 XBig12= 2.27D+02 1.18D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.68D-14 1.59D-09 XBig12= 3.62D+01 1.46D+00. 60 vectors produced by pass 2 Test12= 1.68D-14 1.59D-09 XBig12= 3.78D-01 7.60D-02. 60 vectors produced by pass 3 Test12= 1.68D-14 1.59D-09 XBig12= 1.32D-03 4.97D-03. 60 vectors produced by pass 4 Test12= 1.68D-14 1.59D-09 XBig12= 2.65D-06 1.90D-04. 49 vectors produced by pass 5 Test12= 1.68D-14 1.59D-09 XBig12= 3.17D-09 5.31D-06. 15 vectors produced by pass 6 Test12= 1.68D-14 1.59D-09 XBig12= 3.44D-12 1.72D-07. 3 vectors produced by pass 7 Test12= 1.68D-14 1.59D-09 XBig12= 4.01D-15 8.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 367 with 63 vectors. Isotropic polarizability for W= 0.000000 107.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.38498 -14.57894 -10.51019 -10.38347 -10.37268 Alpha occ. eigenvalues -- -10.32971 -10.32593 -10.31546 -10.31460 -10.31287 Alpha occ. eigenvalues -- -1.31614 -1.17452 -1.01525 -0.96029 -0.90844 Alpha occ. eigenvalues -- -0.89939 -0.86227 -0.79352 -0.77014 -0.72330 Alpha occ. eigenvalues -- -0.71418 -0.68585 -0.67511 -0.64751 -0.60523 Alpha occ. eigenvalues -- -0.60175 -0.59038 -0.58632 -0.58014 -0.56660 Alpha occ. eigenvalues -- -0.56052 -0.50526 -0.50075 -0.49391 -0.40312 Alpha occ. eigenvalues -- -0.39786 Alpha virt. eigenvalues -- -0.22773 -0.16897 -0.15767 -0.13980 -0.13173 Alpha virt. eigenvalues -- -0.10980 -0.09711 -0.09036 -0.08375 -0.07746 Alpha virt. eigenvalues -- -0.06466 -0.05723 -0.05509 -0.05189 -0.04138 Alpha virt. eigenvalues -- -0.03456 -0.03085 -0.02205 -0.01286 -0.00861 Alpha virt. eigenvalues -- -0.00420 0.00055 0.00871 0.01262 0.02030 Alpha virt. eigenvalues -- 0.02441 0.03156 0.03340 0.04148 0.04255 Alpha virt. eigenvalues -- 0.05126 0.05777 0.06436 0.07624 0.07766 Alpha virt. eigenvalues -- 0.08004 0.08655 0.09013 0.09537 0.09815 Alpha virt. eigenvalues -- 0.10512 0.10840 0.11148 0.12363 0.12443 Alpha virt. eigenvalues -- 0.12814 0.13629 0.13815 0.14460 0.15496 Alpha virt. eigenvalues -- 0.15872 0.17374 0.17430 0.18012 0.18601 Alpha virt. eigenvalues -- 0.18881 0.20006 0.21581 0.23042 0.23489 Alpha virt. eigenvalues -- 0.25301 0.27473 0.27875 0.29371 0.31845 Alpha virt. eigenvalues -- 0.34338 0.35523 0.36628 0.37441 0.37757 Alpha virt. eigenvalues -- 0.38244 0.39233 0.39493 0.40715 0.40974 Alpha virt. eigenvalues -- 0.41541 0.41953 0.42644 0.43928 0.45141 Alpha virt. eigenvalues -- 0.45925 0.46839 0.47681 0.48952 0.50185 Alpha virt. eigenvalues -- 0.50914 0.51684 0.52321 0.52474 0.53360 Alpha virt. eigenvalues -- 0.54020 0.54806 0.57155 0.57626 0.58852 Alpha virt. eigenvalues -- 0.59161 0.60295 0.62610 0.63465 0.63664 Alpha virt. eigenvalues -- 0.64566 0.66029 0.66466 0.67186 0.68121 Alpha virt. eigenvalues -- 0.68943 0.70191 0.70832 0.71025 0.72591 Alpha virt. eigenvalues -- 0.73494 0.74695 0.76093 0.80678 0.81657 Alpha virt. eigenvalues -- 0.84252 0.86498 0.88053 0.89929 0.90235 Alpha virt. eigenvalues -- 0.92012 0.92357 0.94886 0.98452 0.98952 Alpha virt. eigenvalues -- 0.99611 1.02954 1.03884 1.05158 1.09284 Alpha virt. eigenvalues -- 1.10073 1.11012 1.12826 1.14031 1.15698 Alpha virt. eigenvalues -- 1.16421 1.17573 1.20245 1.20639 1.22365 Alpha virt. eigenvalues -- 1.23162 1.23633 1.25649 1.26254 1.27383 Alpha virt. eigenvalues -- 1.28525 1.36246 1.38162 1.39762 1.40783 Alpha virt. eigenvalues -- 1.42335 1.43150 1.45832 1.45976 1.48660 Alpha virt. eigenvalues -- 1.49631 1.50398 1.56647 1.57387 1.58473 Alpha virt. eigenvalues -- 1.62302 1.64499 1.68097 1.70123 1.71237 Alpha virt. eigenvalues -- 1.75328 1.77458 1.79200 1.80865 1.86320 Alpha virt. eigenvalues -- 1.87374 1.92380 1.95865 1.96738 2.02833 Alpha virt. eigenvalues -- 2.06613 2.09419 2.10509 2.12933 2.15271 Alpha virt. eigenvalues -- 2.18276 2.19212 2.20783 2.21437 2.24925 Alpha virt. eigenvalues -- 2.32785 2.39848 2.44416 2.46682 2.47159 Alpha virt. eigenvalues -- 2.49528 2.51917 2.53958 2.56215 2.60429 Alpha virt. eigenvalues -- 2.61545 2.62125 2.63865 2.64764 2.65218 Alpha virt. eigenvalues -- 2.65607 2.69753 2.70562 2.70781 2.74704 Alpha virt. eigenvalues -- 2.75368 2.77078 2.83737 2.87952 2.92720 Alpha virt. eigenvalues -- 2.95523 2.96706 2.97300 2.98027 3.00201 Alpha virt. eigenvalues -- 3.04866 3.06186 3.08674 3.10047 3.13156 Alpha virt. eigenvalues -- 3.14948 3.15133 3.15925 3.16191 3.17054 Alpha virt. eigenvalues -- 3.19250 3.20634 3.22761 3.26466 3.27713 Alpha virt. eigenvalues -- 3.28225 3.30150 3.31043 3.32096 3.34860 Alpha virt. eigenvalues -- 3.38863 3.41512 3.43532 3.44504 3.45068 Alpha virt. eigenvalues -- 3.46041 3.47312 3.50301 3.52088 3.57510 Alpha virt. eigenvalues -- 3.59370 3.61570 3.62585 3.63274 3.65838 Alpha virt. eigenvalues -- 3.68495 3.71593 3.74943 3.75573 3.79559 Alpha virt. eigenvalues -- 3.80949 3.81683 3.82655 3.94246 4.00220 Alpha virt. eigenvalues -- 4.01487 4.09309 4.20302 4.25084 4.40187 Alpha virt. eigenvalues -- 4.48122 4.63134 4.67853 4.76008 4.80918 Alpha virt. eigenvalues -- 4.85304 4.88008 5.02604 5.15674 5.21676 Alpha virt. eigenvalues -- 5.25803 5.38262 5.59647 5.86956 6.63955 Alpha virt. eigenvalues -- 6.75026 6.80939 7.06621 7.12344 23.53348 Alpha virt. eigenvalues -- 23.76335 23.85331 23.87152 23.89438 23.95555 Alpha virt. eigenvalues -- 23.97070 24.02092 35.49105 49.76150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.963548 -0.355005 -0.037943 -0.239843 -0.094492 0.000317 2 C -0.355005 5.349204 0.426264 -0.103189 -0.012796 0.001887 3 N -0.037943 0.426264 6.471664 -0.070130 -0.012458 0.054639 4 C -0.239843 -0.103189 -0.070130 7.343803 -0.023815 -0.127962 5 C -0.094492 -0.012796 -0.012458 -0.023815 7.277185 0.384079 6 C 0.000317 0.001887 0.054639 -0.127962 0.384079 5.055806 7 C 0.011428 0.011232 0.001231 -0.462230 0.119845 0.439630 8 C -0.010324 -0.075974 0.017336 -0.235320 -0.181608 0.236049 9 C 0.176192 -0.008906 -0.012976 -0.239436 -1.307363 -0.307570 10 H 0.000277 0.000102 -0.002959 -0.118882 -0.006877 -0.003342 11 H 0.000193 0.001287 -0.000259 0.027966 -0.003699 0.023886 12 H -0.000005 0.000075 0.000391 -0.004457 0.028812 -0.077262 13 H 0.000030 0.000190 -0.000500 0.039186 -0.082041 0.432271 14 H -0.000768 0.010634 0.000526 -0.092485 0.422428 -0.017832 15 H 0.017510 -0.055882 0.359552 -0.046950 0.001745 -0.001095 16 O 0.042384 0.277111 0.038656 -0.319243 -0.020316 -0.000299 17 H -0.060372 0.057203 -0.005254 0.016835 -0.010956 0.000040 18 H 0.383068 -0.015783 0.002563 -0.010752 -0.005748 -0.000004 19 H 0.372175 -0.007721 -0.003477 0.004680 0.006638 0.000004 20 H 0.426897 -0.079395 0.006321 0.020179 -0.007308 -0.001068 7 8 9 10 11 12 1 C 0.011428 -0.010324 0.176192 0.000277 0.000193 -0.000005 2 C 0.011232 -0.075974 -0.008906 0.000102 0.001287 0.000075 3 N 0.001231 0.017336 -0.012976 -0.002959 -0.000259 0.000391 4 C -0.462230 -0.235320 -0.239436 -0.118882 0.027966 -0.004457 5 C 0.119845 -0.181608 -1.307363 -0.006877 -0.003699 0.028812 6 C 0.439630 0.236049 -0.307570 -0.003342 0.023886 -0.077262 7 C 5.059447 0.426547 0.108203 0.022322 -0.060120 0.442130 8 C 0.426547 6.324155 -0.668371 0.002316 0.417749 -0.077600 9 C 0.108203 -0.668371 7.553680 0.457020 -0.061537 0.034444 10 H 0.022322 0.002316 0.457020 0.535946 -0.005239 -0.000317 11 H -0.060120 0.417749 -0.061537 -0.005239 0.544371 -0.004750 12 H 0.442130 -0.077600 0.034444 -0.000317 -0.004750 0.538946 13 H -0.063866 0.021893 0.000845 0.000074 -0.000318 -0.004603 14 H 0.005949 0.003731 0.001505 -0.000281 0.000071 -0.000344 15 H 0.002046 -0.001776 0.019288 -0.000171 0.000030 -0.000010 16 O 0.005221 0.004236 0.226808 -0.008639 -0.000072 0.000011 17 H -0.000829 -0.001085 0.007512 0.000386 -0.000007 0.000000 18 H -0.000040 0.001138 0.010701 0.000035 -0.000000 0.000000 19 H 0.000033 -0.000350 -0.006784 -0.000025 0.000000 -0.000000 20 H -0.000090 0.000069 -0.000696 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000030 -0.000768 0.017510 0.042384 -0.060372 0.383068 2 C 0.000190 0.010634 -0.055882 0.277111 0.057203 -0.015783 3 N -0.000500 0.000526 0.359552 0.038656 -0.005254 0.002563 4 C 0.039186 -0.092485 -0.046950 -0.319243 0.016835 -0.010752 5 C -0.082041 0.422428 0.001745 -0.020316 -0.010956 -0.005748 6 C 0.432271 -0.017832 -0.001095 -0.000299 0.000040 -0.000004 7 C -0.063866 0.005949 0.002046 0.005221 -0.000829 -0.000040 8 C 0.021893 0.003731 -0.001776 0.004236 -0.001085 0.001138 9 C 0.000845 0.001505 0.019288 0.226808 0.007512 0.010701 10 H 0.000074 -0.000281 -0.000171 -0.008639 0.000386 0.000035 11 H -0.000318 0.000071 0.000030 -0.000072 -0.000007 -0.000000 12 H -0.004603 -0.000344 -0.000010 0.000011 0.000000 0.000000 13 H 0.540629 -0.005709 -0.000074 0.000001 0.000000 0.000000 14 H -0.005709 0.558096 0.013647 -0.000125 -0.000011 0.000005 15 H -0.000074 0.013647 0.410330 0.007513 -0.000683 0.000089 16 O 0.000001 -0.000125 0.007513 7.816189 0.260722 0.001260 17 H 0.000000 -0.000011 -0.000683 0.260722 0.394913 0.000162 18 H 0.000000 0.000005 0.000089 0.001260 0.000162 0.482995 19 H 0.000000 -0.000001 -0.000609 0.004976 -0.002033 -0.026940 20 H 0.000000 -0.000012 0.006858 0.004303 0.000558 -0.016863 19 20 1 C 0.372175 0.426897 2 C -0.007721 -0.079395 3 N -0.003477 0.006321 4 C 0.004680 0.020179 5 C 0.006638 -0.007308 6 C 0.000004 -0.001068 7 C 0.000033 -0.000090 8 C -0.000350 0.000069 9 C -0.006784 -0.000696 10 H -0.000025 -0.000001 11 H 0.000000 0.000000 12 H -0.000000 0.000000 13 H 0.000000 0.000000 14 H -0.000001 -0.000012 15 H -0.000609 0.006858 16 O 0.004976 0.004303 17 H -0.002033 0.000558 18 H -0.026940 -0.016863 19 H 0.481721 -0.017274 20 H -0.017274 0.489827 Mulliken charges: 1 1 C -0.595268 2 C 0.579459 3 N -0.233187 4 C 0.642043 5 C -0.471257 6 C -0.092174 7 C -0.068089 8 C -0.202811 9 C 0.017441 10 H 0.128254 11 H 0.120447 12 H 0.124538 13 H 0.121991 14 H 0.100975 15 H 0.268641 16 O -0.340698 17 H 0.342898 18 H 0.194114 19 H 0.194987 20 H 0.167695 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038473 2 C 0.579459 3 N 0.035454 4 C 0.642043 5 C -0.370281 6 C 0.029817 7 C 0.056449 8 C -0.082364 9 C 0.145695 16 O 0.002200 APT charges: 1 1 C -0.095795 2 C 0.901382 3 N -0.320643 4 C 0.076667 5 C 0.005601 6 C -0.048738 7 C 0.025527 8 C -0.071889 9 C -0.036412 10 H 0.091074 11 H 0.065816 12 H 0.075006 13 H 0.070448 14 H 0.058128 15 H 0.225027 16 O -0.598715 17 H 0.394606 18 H 0.062817 19 H 0.061035 20 H 0.059058 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087115 2 C 0.901382 3 N -0.095616 4 C 0.076667 5 C 0.063729 6 C 0.021710 7 C 0.100533 8 C -0.006073 9 C 0.054662 16 O -0.204109 Electronic spatial extent (au): = 1706.8234 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5915 Y= -0.9459 Z= 0.0528 Tot= 6.6592 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7850 YY= -42.6425 ZZ= -60.2970 XY= 0.9399 XZ= -0.0680 YZ= -0.2688 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.4565 YY= -4.4010 ZZ= -22.0555 XY= 0.9399 XZ= -0.0680 YZ= -0.2688 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 79.8418 YYY= 2.0529 ZZZ= -0.8189 XYY= 13.8390 XXY= 10.1687 XXZ= -3.8028 XZZ= 16.0266 YZZ= 1.5296 YYZ= 0.0500 XYZ= -3.7413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1185.7271 YYYY= -344.6015 ZZZZ= -73.5636 XXXY= 42.6654 XXXZ= -3.1989 YYYX= 19.0025 YYYZ= -2.3359 ZZZX= -1.9627 ZZZY= -1.8423 XXYY= -268.2364 XXZZ= -308.6145 YYZZ= -88.0178 XXYZ= -3.8154 YYXZ= -1.7528 ZZXY= 3.5938 N-N= 4.987669788572D+02 E-N=-2.010897638315D+03 KE= 4.389407313755D+02 Exact polarizability: 163.522 1.854 101.931 0.488 0.912 58.218 Approx polarizability: 238.002 9.029 174.129 0.736 1.839 91.037 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 --- -4.6171 -3.0072 -0.9340 -0.0005 0.0002 0.0002 Low frequencies --- 12.5833 93.9680 136.3064 Diagonal vibrational polarizability: 13.4553071 8.9375310 50.3268563 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 -- 12.5303 93.9680 136.3063 Red. masses -- 3.8937 2.8720 1.1580 Frc consts -- 0.0004 0.0149 0.0127 IR Inten -- 0.1510 4.7325 0.5951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.10 0.00 0.02 0.24 -0.00 -0.01 0.03 2 6 0.01 0.01 0.02 0.01 -0.00 -0.03 0.01 0.00 0.02 3 7 -0.00 0.00 -0.15 -0.00 -0.01 -0.15 -0.00 0.01 -0.03 4 6 -0.00 0.01 -0.07 -0.00 -0.00 -0.14 -0.00 0.01 -0.05 5 6 -0.01 -0.01 0.10 -0.01 0.00 -0.10 0.00 0.00 -0.05 6 6 -0.01 -0.02 0.17 -0.01 0.00 0.06 -0.00 -0.00 0.01 7 6 -0.01 -0.01 0.05 -0.01 -0.00 0.16 -0.01 -0.01 0.05 8 6 -0.01 0.00 -0.14 0.00 -0.00 0.08 -0.01 -0.00 0.02 9 6 -0.01 0.01 -0.20 0.01 -0.00 -0.08 -0.01 0.00 -0.04 10 1 -0.01 0.03 -0.36 0.02 -0.00 -0.14 -0.01 0.01 -0.06 11 1 -0.01 0.01 -0.24 0.01 -0.00 0.14 -0.01 -0.01 0.04 12 1 -0.02 -0.02 0.09 -0.01 -0.00 0.30 -0.01 -0.02 0.11 13 1 -0.01 -0.03 0.31 -0.02 0.00 0.11 0.00 -0.01 0.02 14 1 -0.01 -0.01 0.19 -0.01 0.00 -0.16 0.01 0.01 -0.07 15 1 -0.01 -0.02 -0.33 -0.01 -0.01 -0.12 -0.01 0.01 -0.03 16 8 0.04 0.04 0.29 0.02 -0.01 -0.09 0.02 0.00 0.02 17 1 0.05 0.04 0.41 0.02 -0.00 0.03 0.02 0.00 0.09 18 1 0.01 0.13 -0.05 0.29 0.19 0.46 -0.23 -0.48 -0.21 19 1 -0.00 -0.20 -0.02 -0.27 -0.10 0.49 0.23 0.38 -0.31 20 1 -0.03 -0.05 -0.30 -0.01 -0.00 0.04 -0.01 0.05 0.58 4 5 6 A A A Frequencies -- 172.8106 277.8394 336.8016 Red. masses -- 3.9427 3.4348 4.3572 Frc consts -- 0.0694 0.1562 0.2912 IR Inten -- 0.7144 0.1363 1.7253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.21 -0.01 0.02 0.01 -0.09 0.22 0.14 -0.03 2 6 0.05 0.02 -0.00 -0.01 -0.02 0.12 0.11 -0.01 0.02 3 7 -0.02 0.15 0.04 -0.00 -0.01 0.25 0.05 0.00 0.05 4 6 -0.02 0.14 0.01 0.02 0.02 -0.07 -0.07 -0.09 0.00 5 6 0.07 0.06 -0.02 0.03 0.02 -0.18 -0.17 -0.04 -0.01 6 6 0.05 -0.08 -0.02 0.02 0.01 -0.03 -0.18 0.04 -0.01 7 6 -0.07 -0.12 0.01 0.00 -0.01 0.19 -0.16 0.05 0.01 8 6 -0.16 -0.04 0.02 0.00 0.01 -0.04 -0.09 -0.02 -0.00 9 6 -0.13 0.10 0.01 0.01 0.03 -0.18 -0.09 -0.10 -0.01 10 1 -0.18 0.15 0.01 0.00 0.04 -0.24 -0.06 -0.11 -0.02 11 1 -0.26 -0.08 0.04 -0.00 0.01 -0.03 -0.01 0.01 0.00 12 1 -0.08 -0.22 0.02 -0.01 -0.04 0.45 -0.16 0.10 0.02 13 1 0.13 -0.15 -0.04 0.03 0.00 -0.03 -0.20 0.06 -0.03 14 1 0.17 0.10 -0.03 0.04 0.03 -0.27 -0.26 -0.07 -0.03 15 1 -0.08 0.15 0.07 -0.03 0.01 0.42 0.09 0.01 0.10 16 8 0.23 0.03 -0.04 -0.07 -0.04 0.02 0.25 -0.01 -0.01 17 1 0.28 -0.09 -0.08 -0.10 -0.03 -0.21 0.31 -0.14 -0.04 18 1 0.03 -0.22 0.05 -0.10 0.22 -0.11 0.13 0.30 -0.05 19 1 -0.03 -0.41 0.07 0.10 -0.15 -0.07 0.17 0.24 -0.04 20 1 -0.27 -0.21 -0.13 0.06 -0.02 -0.32 0.45 0.11 -0.07 7 8 9 A A A Frequencies -- 349.0544 409.4415 486.2305 Red. masses -- 4.3875 2.8304 1.3137 Frc consts -- 0.3150 0.2796 0.1830 IR Inten -- 0.2920 0.2025 51.6366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.05 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.01 2 6 -0.06 0.19 0.02 0.00 -0.00 -0.01 -0.00 0.01 0.04 3 7 -0.02 0.10 0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.01 4 6 -0.04 -0.17 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.09 5 6 -0.07 -0.16 -0.04 0.01 0.02 -0.20 0.00 0.00 -0.01 6 6 -0.05 -0.01 -0.00 -0.01 -0.01 0.21 0.00 0.00 -0.03 7 6 0.07 0.04 0.03 -0.00 -0.00 -0.01 -0.00 -0.00 0.05 8 6 0.14 -0.02 -0.01 0.00 0.01 -0.20 0.00 0.00 -0.04 9 6 0.09 -0.16 -0.02 -0.01 -0.01 0.20 0.00 0.00 0.01 10 1 0.19 -0.25 -0.01 -0.02 -0.03 0.49 0.00 0.01 -0.09 11 1 0.23 0.01 -0.02 0.00 0.03 -0.42 0.01 0.01 -0.15 12 1 0.09 0.13 0.08 -0.00 -0.00 -0.01 -0.00 -0.01 0.07 13 1 -0.16 0.08 -0.00 -0.02 -0.03 0.45 0.01 0.01 -0.11 14 1 -0.14 -0.18 -0.06 0.02 0.03 -0.45 0.01 0.01 -0.11 15 1 0.17 0.13 0.12 -0.00 0.00 0.01 0.00 -0.02 -0.17 16 8 0.12 0.20 -0.02 0.00 -0.00 0.01 0.00 -0.01 -0.09 17 1 0.19 0.04 -0.10 -0.00 -0.01 -0.08 0.03 0.11 0.93 18 1 -0.17 -0.16 -0.01 0.01 -0.01 0.00 -0.06 0.05 -0.03 19 1 -0.08 -0.24 0.00 0.00 0.01 0.00 0.04 -0.05 -0.02 20 1 -0.46 -0.04 -0.06 0.01 -0.00 0.01 -0.00 -0.00 -0.05 10 11 12 A A A Frequencies -- 492.8294 510.7450 619.8146 Red. masses -- 2.7266 3.2244 2.8798 Frc consts -- 0.3902 0.4956 0.6518 IR Inten -- 37.0957 11.9444 13.2193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 -0.12 0.16 -0.02 0.00 0.00 0.03 2 6 -0.02 -0.02 -0.16 -0.15 -0.08 0.02 0.00 0.04 0.31 3 7 -0.01 -0.02 -0.04 -0.17 -0.02 0.01 -0.00 -0.03 -0.19 4 6 -0.01 -0.01 0.26 -0.08 0.05 -0.04 0.01 0.02 0.07 5 6 0.00 0.00 -0.01 0.02 -0.02 -0.00 -0.03 0.04 0.04 6 6 0.01 -0.00 -0.11 0.04 -0.08 0.01 -0.04 -0.02 -0.04 7 6 0.00 -0.02 0.15 0.13 -0.05 -0.02 -0.01 -0.03 0.05 8 6 0.01 0.01 -0.11 0.06 0.02 0.02 0.03 -0.04 -0.04 9 6 0.01 0.01 -0.00 0.05 0.08 0.01 0.04 0.02 0.04 10 1 0.01 0.03 -0.22 0.11 0.03 0.05 0.01 0.06 -0.08 11 1 0.01 0.02 -0.37 -0.04 -0.01 0.06 0.01 -0.04 -0.20 12 1 -0.00 -0.02 0.26 0.13 -0.04 -0.04 -0.00 0.03 0.02 13 1 0.02 0.01 -0.37 0.01 -0.05 0.06 -0.01 -0.03 -0.18 14 1 0.03 0.02 -0.25 0.13 0.01 0.04 0.00 0.06 -0.08 15 1 0.00 -0.02 -0.12 -0.21 -0.02 0.01 -0.00 -0.02 -0.15 16 8 0.03 0.01 0.08 0.16 -0.08 0.00 -0.00 -0.00 -0.07 17 1 0.04 -0.10 -0.43 0.31 -0.37 0.07 -0.01 -0.08 -0.55 18 1 0.17 -0.09 0.11 -0.24 0.39 -0.05 -0.35 0.16 -0.16 19 1 -0.23 0.20 0.08 -0.20 0.36 -0.05 0.36 -0.21 -0.12 20 1 0.02 0.04 0.19 0.26 0.13 -0.04 -0.01 -0.02 -0.22 13 14 15 A A A Frequencies -- 630.1190 668.7546 690.7181 Red. masses -- 6.0779 5.2761 1.9895 Frc consts -- 1.4218 1.3903 0.5592 IR Inten -- 0.9169 4.6991 23.5343 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.01 0.26 -0.10 0.01 -0.01 0.00 -0.00 2 6 -0.00 -0.01 0.09 0.08 -0.01 -0.01 -0.00 -0.00 -0.01 3 7 -0.02 0.02 -0.07 -0.09 0.18 -0.02 -0.00 0.00 0.02 4 6 -0.08 -0.12 0.01 -0.23 0.04 -0.01 0.01 0.01 -0.13 5 6 0.17 -0.26 0.01 -0.12 -0.17 0.01 0.00 0.00 0.09 6 6 0.28 0.14 0.01 -0.12 -0.19 -0.03 0.01 0.02 -0.15 7 6 0.07 0.12 0.03 0.23 -0.05 0.03 -0.01 -0.01 0.10 8 6 -0.19 0.30 -0.00 0.07 0.12 -0.01 0.00 0.00 -0.15 9 6 -0.25 -0.12 0.00 0.02 0.14 0.03 -0.00 -0.01 0.10 10 1 -0.08 -0.25 -0.05 0.19 -0.00 0.03 -0.02 -0.04 0.49 11 1 -0.09 0.34 -0.07 -0.13 0.05 -0.06 0.00 -0.01 0.04 12 1 0.00 -0.27 -0.02 0.25 0.04 0.04 -0.03 -0.04 0.55 13 1 0.14 0.27 -0.06 -0.32 -0.02 -0.07 0.01 -0.01 0.07 14 1 0.06 -0.30 -0.06 0.05 -0.11 0.00 -0.03 -0.03 0.58 15 1 -0.01 0.02 -0.05 -0.17 0.18 0.04 -0.01 -0.02 -0.14 16 8 -0.00 -0.04 -0.02 -0.09 0.00 0.00 0.00 -0.00 -0.00 17 1 -0.01 -0.05 -0.16 -0.20 0.22 0.01 0.01 -0.00 0.03 18 1 -0.11 0.08 -0.05 0.27 -0.13 0.01 0.00 0.00 0.01 19 1 0.11 -0.03 -0.04 0.26 -0.12 0.02 -0.02 0.01 0.00 20 1 0.07 -0.01 -0.06 0.21 -0.10 0.01 -0.00 0.00 0.01 16 17 18 A A A Frequencies -- 750.4227 778.1393 830.8742 Red. masses -- 1.2761 1.4697 1.2871 Frc consts -- 0.4234 0.5243 0.5235 IR Inten -- 10.5267 114.6930 1.2146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 2 6 -0.00 -0.01 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.01 3 7 0.00 -0.01 -0.06 0.01 -0.03 -0.09 0.02 -0.03 -0.01 4 6 0.01 0.01 -0.08 -0.01 -0.01 0.14 0.00 -0.00 0.01 5 6 0.00 0.00 0.08 -0.00 -0.00 -0.05 -0.00 0.00 -0.10 6 6 0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 -0.05 7 6 -0.01 -0.00 0.05 0.01 0.00 -0.07 0.01 -0.00 0.00 8 6 0.00 -0.01 -0.02 -0.01 0.01 -0.03 -0.01 0.01 0.05 9 6 0.00 -0.01 0.05 0.00 0.02 -0.06 -0.01 0.01 0.09 10 1 -0.00 0.00 -0.02 -0.01 -0.00 0.22 0.02 0.06 -0.55 11 1 0.01 0.01 -0.22 -0.04 -0.03 0.47 -0.02 0.04 -0.40 12 1 0.00 0.01 -0.17 -0.01 -0.04 0.43 0.01 -0.00 -0.04 13 1 0.02 0.02 -0.31 -0.03 -0.03 0.41 -0.04 -0.02 0.35 14 1 0.01 0.02 -0.19 0.00 -0.01 0.10 -0.02 -0.04 0.59 15 1 0.01 0.10 0.85 0.03 0.05 0.55 0.04 -0.01 0.17 16 8 0.00 -0.00 0.02 0.00 0.01 0.00 0.00 0.01 0.00 17 1 0.00 0.02 0.17 0.01 0.01 0.09 0.01 0.00 0.01 18 1 -0.05 0.01 -0.02 -0.04 0.00 -0.02 -0.01 -0.01 -0.00 19 1 0.02 -0.00 -0.02 0.05 -0.03 -0.02 0.01 -0.01 -0.00 20 1 -0.01 -0.00 -0.05 -0.01 -0.00 -0.04 -0.03 0.01 -0.01 19 20 21 A A A Frequencies -- 843.3856 929.5410 941.3791 Red. masses -- 4.4612 1.3902 5.0151 Frc consts -- 1.8696 0.7077 2.6186 IR Inten -- 1.0880 5.5081 37.8196 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.01 0.02 -0.01 0.00 0.24 -0.12 0.01 2 6 -0.03 -0.04 0.00 -0.02 0.00 0.00 -0.20 0.02 -0.00 3 7 -0.20 0.29 -0.05 -0.02 -0.02 -0.02 -0.17 -0.24 0.04 4 6 -0.02 0.01 0.05 -0.01 -0.00 0.05 -0.06 -0.02 -0.04 5 6 0.06 0.06 -0.03 0.01 0.02 -0.10 0.01 0.08 0.04 6 6 0.11 0.13 -0.01 0.01 0.00 0.04 0.10 0.07 -0.00 7 6 -0.09 0.04 -0.02 -0.01 -0.01 0.09 -0.01 -0.02 -0.03 8 6 0.10 -0.20 0.00 0.00 -0.01 0.01 0.00 -0.04 -0.00 9 6 0.02 -0.20 0.01 0.01 0.00 -0.10 0.01 -0.00 0.04 10 1 0.03 -0.20 -0.20 -0.01 -0.05 0.56 0.02 0.01 -0.20 11 1 0.36 -0.12 -0.06 0.01 0.00 -0.10 0.00 -0.04 -0.00 12 1 -0.08 0.09 0.08 0.01 0.02 -0.50 -0.03 -0.13 0.14 13 1 0.22 0.02 0.20 0.04 0.01 -0.26 0.19 -0.01 0.09 14 1 0.01 0.04 0.15 -0.02 -0.02 0.55 0.02 0.10 -0.19 15 1 -0.32 0.29 0.09 -0.01 -0.01 0.06 -0.16 -0.25 0.03 16 8 -0.04 -0.08 0.01 0.00 0.03 -0.00 0.00 0.30 -0.04 17 1 -0.09 0.03 0.01 0.03 -0.02 0.02 0.27 -0.23 0.03 18 1 0.01 0.11 -0.01 0.02 -0.01 -0.00 0.23 -0.13 0.01 19 1 0.03 0.11 -0.03 0.03 -0.01 -0.00 0.25 -0.13 0.01 20 1 0.34 -0.08 -0.00 0.04 -0.02 -0.00 0.36 -0.15 0.01 22 23 24 A A A Frequencies -- 985.4270 1019.5992 1020.6909 Red. masses -- 1.3667 1.3441 5.9020 Frc consts -- 0.7819 0.8232 3.6228 IR Inten -- 0.0207 0.0308 5.9550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 3 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.01 0.00 5 6 -0.00 -0.00 0.06 -0.00 0.01 -0.02 -0.12 0.37 0.02 6 6 0.00 0.00 -0.11 -0.00 -0.01 0.08 -0.04 -0.05 -0.02 7 6 -0.00 -0.00 0.02 0.02 0.01 -0.12 0.36 -0.07 0.03 8 6 -0.01 -0.00 0.10 -0.01 -0.00 0.09 -0.02 0.06 -0.01 9 6 0.00 0.00 -0.08 -0.01 -0.01 -0.03 -0.24 -0.30 -0.03 10 1 -0.01 -0.03 0.41 -0.01 -0.03 0.19 -0.17 -0.38 -0.06 11 1 0.02 0.04 -0.56 0.02 0.04 -0.53 -0.01 0.05 0.08 12 1 0.00 0.01 -0.10 -0.01 -0.04 0.66 0.38 -0.06 -0.09 13 1 -0.02 -0.04 0.61 0.02 0.02 -0.44 -0.03 -0.05 0.06 14 1 0.02 0.02 -0.32 -0.01 0.01 0.13 -0.03 0.42 0.00 15 1 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.03 -0.02 0.01 16 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 17 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.01 18 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.06 -0.01 19 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.06 0.02 20 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.14 0.04 -0.01 25 26 27 A A A Frequencies -- 1041.6271 1052.8817 1063.5400 Red. masses -- 1.6402 1.9081 1.6012 Frc consts -- 1.0485 1.2463 1.0671 IR Inten -- 0.6229 0.1928 11.1538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.02 0.05 0.07 -0.01 0.00 -0.02 -0.17 2 6 0.00 -0.02 0.00 -0.02 0.01 -0.00 -0.00 0.02 0.16 3 7 0.03 0.02 -0.00 -0.04 0.00 0.00 -0.00 -0.01 -0.03 4 6 0.06 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 5 6 0.02 0.03 0.00 0.05 0.04 0.00 0.00 0.00 -0.00 6 6 -0.05 -0.09 -0.01 -0.03 -0.14 -0.01 -0.00 -0.00 0.00 7 6 -0.04 0.01 -0.00 -0.13 0.03 -0.00 -0.00 0.00 -0.00 8 6 -0.01 0.10 0.01 0.01 0.15 0.01 0.00 0.00 -0.00 9 6 0.01 -0.03 -0.00 0.05 -0.06 -0.00 -0.00 -0.00 0.00 10 1 0.08 -0.10 -0.01 0.27 -0.25 -0.02 0.00 -0.01 -0.01 11 1 0.10 0.14 0.02 0.32 0.26 0.04 0.01 0.00 0.00 12 1 -0.04 0.02 -0.00 -0.15 0.01 -0.00 -0.00 0.00 0.00 13 1 0.03 -0.17 -0.01 0.22 -0.37 -0.02 0.00 -0.01 -0.01 14 1 0.13 0.06 0.01 0.32 0.13 0.02 0.01 0.00 0.01 15 1 0.07 0.02 -0.00 -0.08 -0.00 -0.00 0.00 0.01 0.13 16 8 -0.01 0.06 -0.01 -0.00 -0.03 0.00 -0.00 -0.00 -0.02 17 1 -0.06 0.16 -0.02 0.05 -0.13 0.01 0.01 -0.01 0.01 18 1 -0.20 0.38 0.04 0.12 -0.22 -0.03 0.58 -0.14 0.18 19 1 -0.19 0.35 -0.12 0.14 -0.21 0.07 -0.58 0.18 0.15 20 1 0.64 -0.19 0.01 -0.34 0.10 -0.02 0.01 0.04 0.38 28 29 30 A A A Frequencies -- 1122.8479 1179.1671 1197.5138 Red. masses -- 1.5904 2.3762 1.1414 Frc consts -- 1.1814 1.9467 0.9643 IR Inten -- 2.2279 41.4630 0.0323 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.05 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.03 -0.00 -0.00 -0.10 0.02 -0.00 0.00 -0.00 0.00 3 7 -0.00 -0.02 -0.00 -0.04 0.10 -0.01 -0.00 0.00 -0.00 4 6 0.05 0.04 0.00 0.28 -0.04 0.01 0.02 0.00 0.00 5 6 0.10 -0.06 0.00 -0.03 -0.02 -0.00 -0.03 -0.01 -0.00 6 6 -0.07 -0.06 -0.01 -0.05 -0.04 -0.00 0.04 -0.04 -0.00 7 6 0.02 0.09 0.01 0.03 -0.02 -0.00 0.02 0.07 0.01 8 6 0.03 -0.06 -0.00 -0.05 0.08 0.00 -0.05 -0.01 -0.00 9 6 -0.11 -0.02 -0.01 0.04 -0.00 0.00 0.01 -0.01 0.00 10 1 -0.43 0.25 0.01 -0.18 0.20 0.01 0.09 -0.08 -0.00 11 1 0.22 0.00 0.00 -0.12 0.06 -0.00 -0.42 -0.14 -0.02 12 1 0.11 0.58 0.04 -0.01 -0.21 -0.01 0.12 0.62 0.04 13 1 -0.25 0.09 -0.01 -0.17 0.05 -0.00 0.41 -0.35 -0.01 14 1 0.44 0.05 0.02 -0.47 -0.19 -0.03 -0.27 -0.09 -0.02 15 1 -0.04 -0.02 0.00 -0.07 0.10 0.01 -0.03 -0.00 0.00 16 8 -0.01 0.02 -0.00 -0.04 -0.01 0.00 -0.00 0.00 -0.00 17 1 0.08 -0.15 0.02 0.24 -0.60 0.08 0.00 0.00 0.00 18 1 0.02 -0.03 -0.00 0.06 -0.09 -0.01 0.00 -0.00 -0.00 19 1 0.03 -0.03 0.01 0.06 -0.08 0.03 -0.00 -0.00 0.00 20 1 0.00 -0.00 -0.00 0.05 -0.01 0.00 -0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1218.8515 1246.2760 1308.0722 Red. masses -- 1.1705 1.6312 2.2833 Frc consts -- 1.0245 1.4927 2.3019 IR Inten -- 2.4023 36.7139 87.1638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.00 0.03 -0.01 -0.03 0.01 0.00 2 6 0.02 -0.01 0.00 0.06 -0.06 0.01 0.10 -0.10 0.01 3 7 -0.01 -0.01 0.00 -0.12 -0.04 0.00 0.09 -0.01 -0.00 4 6 -0.01 0.00 -0.00 0.13 0.03 0.01 -0.04 0.19 0.01 5 6 -0.05 -0.01 -0.00 0.01 -0.03 -0.00 -0.06 -0.05 -0.01 6 6 0.04 -0.03 -0.00 -0.01 -0.03 -0.00 0.06 -0.05 -0.00 7 6 0.00 -0.01 -0.00 0.00 0.02 0.00 0.01 0.05 0.00 8 6 0.06 0.01 0.00 -0.04 0.01 -0.00 -0.06 -0.06 -0.01 9 6 -0.06 0.03 -0.00 0.03 -0.03 -0.00 0.02 -0.06 -0.00 10 1 -0.39 0.31 0.01 0.02 -0.02 0.00 0.23 -0.25 -0.01 11 1 0.54 0.18 0.03 -0.09 -0.00 -0.00 0.31 0.07 0.02 12 1 -0.01 -0.07 -0.00 -0.01 -0.03 -0.00 -0.01 -0.09 -0.01 13 1 0.33 -0.27 -0.00 -0.23 0.15 -0.00 -0.15 0.13 0.00 14 1 -0.42 -0.14 -0.03 -0.06 -0.06 -0.00 -0.19 -0.10 -0.01 15 1 -0.06 -0.02 0.01 -0.51 -0.10 0.03 -0.47 -0.08 0.01 16 8 0.01 0.00 -0.00 0.06 0.04 -0.01 -0.06 0.10 -0.01 17 1 -0.06 0.15 -0.02 -0.26 0.69 -0.08 0.25 -0.51 0.06 18 1 -0.01 0.01 0.00 0.01 -0.00 -0.01 -0.09 0.06 -0.02 19 1 -0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.09 0.07 0.01 20 1 -0.02 0.01 0.00 -0.16 0.05 0.00 -0.09 0.02 -0.00 34 35 36 A A A Frequencies -- 1356.4031 1389.8754 1422.5427 Red. masses -- 2.9750 1.4689 1.2264 Frc consts -- 3.2249 1.6718 1.4622 IR Inten -- 53.0953 47.1043 11.1295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.01 0.00 -0.00 -0.12 0.03 -0.00 2 6 0.07 -0.09 0.01 0.09 -0.09 0.01 0.04 -0.01 0.00 3 7 0.01 0.02 -0.00 -0.00 0.03 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.09 -0.00 -0.01 -0.09 -0.00 -0.00 -0.01 0.00 5 6 0.19 0.04 0.01 -0.03 -0.01 -0.00 0.00 -0.01 -0.00 6 6 -0.12 0.08 0.00 -0.04 0.04 0.00 -0.02 0.02 0.00 7 6 -0.04 -0.18 -0.01 0.01 0.04 0.00 -0.00 0.00 0.00 8 6 0.14 0.04 0.01 0.05 0.03 0.00 0.03 0.01 0.00 9 6 -0.16 0.10 0.00 0.03 -0.02 -0.00 -0.01 -0.00 -0.00 10 1 0.37 -0.34 -0.01 -0.32 0.28 0.01 -0.03 0.02 0.00 11 1 -0.01 -0.01 -0.00 -0.36 -0.11 -0.02 -0.09 -0.03 -0.01 12 1 0.06 0.35 0.03 -0.05 -0.28 -0.02 -0.02 -0.07 -0.01 13 1 -0.03 0.01 0.00 0.28 -0.23 -0.00 0.07 -0.06 -0.00 14 1 -0.44 -0.19 -0.03 0.39 0.13 0.03 0.06 0.01 0.00 15 1 -0.35 -0.03 0.01 -0.29 -0.01 0.00 -0.18 -0.02 0.01 16 8 -0.03 0.06 -0.01 -0.03 0.06 -0.01 -0.01 0.01 -0.00 17 1 0.09 -0.17 0.02 0.10 -0.18 0.02 0.03 -0.08 0.01 18 1 -0.09 0.03 -0.05 -0.17 0.08 -0.09 0.53 -0.03 0.37 19 1 -0.09 0.04 0.04 -0.17 0.10 0.07 0.53 -0.13 -0.35 20 1 -0.13 0.03 -0.00 -0.20 0.03 -0.00 0.29 -0.00 0.01 37 38 39 A A A Frequencies -- 1468.1728 1473.2716 1499.4839 Red. masses -- 1.0399 1.1664 2.4352 Frc consts -- 1.3207 1.4917 3.2261 IR Inten -- 13.5087 55.2147 2.1372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 -0.04 0.08 -0.01 -0.03 0.03 -0.00 2 6 -0.00 -0.01 -0.03 0.01 -0.06 0.01 0.09 -0.09 0.01 3 7 0.00 0.00 0.00 0.01 0.02 -0.00 -0.04 0.04 -0.00 4 6 0.00 -0.00 0.00 0.01 0.01 0.00 -0.03 -0.16 -0.01 5 6 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.07 0.08 0.00 6 6 0.00 0.00 -0.00 -0.01 0.01 0.00 0.14 -0.02 0.00 7 6 0.00 -0.00 0.00 0.01 0.01 0.00 -0.03 -0.13 -0.01 8 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.12 0.05 -0.00 9 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.11 0.03 0.01 10 1 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.15 0.26 0.01 11 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.28 0.20 0.03 12 1 0.00 0.00 0.00 -0.01 -0.06 -0.00 0.11 0.62 0.04 13 1 -0.00 0.00 -0.00 0.04 -0.04 -0.00 -0.26 0.34 0.01 14 1 0.00 0.00 0.00 0.02 0.00 0.00 0.13 0.17 0.02 15 1 0.01 0.00 0.01 0.09 0.02 -0.00 0.10 0.06 -0.01 16 8 -0.00 0.00 0.00 -0.00 0.03 -0.00 -0.02 0.04 -0.01 17 1 -0.00 -0.00 -0.02 -0.02 0.08 -0.01 0.05 -0.09 0.01 18 1 -0.15 0.46 -0.02 -0.14 -0.53 -0.20 0.04 -0.04 0.02 19 1 0.13 -0.50 0.12 -0.16 -0.42 0.30 0.03 -0.02 -0.02 20 1 0.03 0.08 0.69 0.57 0.00 -0.04 0.00 0.02 -0.01 40 41 42 A A A Frequencies -- 1526.9542 1569.1728 1624.4644 Red. masses -- 2.0395 1.7993 4.8816 Frc consts -- 2.8017 2.6103 7.5899 IR Inten -- 10.3750 56.2396 1.0799 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.01 0.02 -0.00 -0.01 -0.01 0.00 2 6 -0.00 -0.03 0.00 0.01 -0.20 0.03 0.09 0.11 -0.01 3 7 -0.03 0.01 -0.00 -0.06 0.03 -0.00 -0.04 -0.02 0.00 4 6 0.13 -0.03 0.00 0.01 0.01 -0.00 0.10 -0.16 -0.00 5 6 -0.11 -0.08 -0.01 0.04 0.03 0.00 -0.18 0.06 -0.00 6 6 -0.06 0.11 0.00 -0.00 -0.06 -0.00 0.24 -0.19 -0.00 7 6 0.09 -0.02 0.00 0.00 0.09 0.01 -0.10 0.16 0.01 8 6 -0.11 -0.08 -0.01 0.02 -0.03 -0.00 0.19 -0.06 0.00 9 6 -0.06 0.11 0.01 -0.03 0.01 -0.00 -0.23 0.18 0.00 10 1 0.40 -0.26 -0.00 0.03 -0.05 0.00 0.33 -0.28 -0.01 11 1 0.46 0.11 0.02 -0.07 -0.07 -0.01 -0.16 -0.20 -0.02 12 1 0.11 -0.00 0.00 -0.06 -0.19 -0.01 -0.18 -0.16 -0.02 13 1 0.36 -0.24 -0.00 -0.09 0.00 -0.00 -0.31 0.27 0.00 14 1 0.46 0.11 0.02 -0.17 -0.04 -0.01 0.15 0.18 0.02 15 1 0.10 0.03 -0.00 0.83 0.14 -0.03 -0.22 -0.04 0.02 16 8 -0.00 0.01 -0.00 -0.00 0.07 -0.01 -0.01 -0.03 0.00 17 1 0.00 0.01 -0.00 0.00 0.06 -0.01 0.05 -0.16 0.02 18 1 0.03 0.05 0.02 0.11 0.09 0.08 -0.07 -0.02 -0.05 19 1 0.03 0.05 -0.04 0.10 0.07 -0.10 -0.08 -0.01 0.05 20 1 -0.09 0.01 -0.00 -0.27 0.04 -0.01 0.12 -0.02 0.00 43 44 45 A A A Frequencies -- 1636.3676 1715.2656 3033.6548 Red. masses -- 4.8251 4.8650 1.0385 Frc consts -- 7.6123 8.4333 5.6311 IR Inten -- 5.2091 242.7469 4.6957 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.05 -0.01 0.00 0.05 -0.00 0.00 2 6 -0.05 -0.06 0.01 0.38 0.22 -0.03 0.00 0.00 -0.00 3 7 0.00 -0.01 -0.00 -0.30 -0.13 0.02 -0.00 -0.00 0.00 4 6 0.11 0.25 0.02 0.02 0.10 0.00 0.00 0.00 0.00 5 6 -0.23 -0.14 -0.02 0.06 -0.03 0.00 -0.00 0.00 0.00 6 6 0.10 0.10 0.01 -0.06 0.04 0.00 0.00 -0.00 0.00 7 6 -0.12 -0.24 -0.02 0.01 -0.03 -0.00 -0.00 0.00 -0.00 8 6 0.23 0.15 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 9 6 -0.08 -0.11 -0.01 0.03 -0.05 -0.00 -0.00 0.00 0.00 10 1 -0.13 -0.10 -0.01 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 11 1 -0.37 -0.04 -0.02 -0.00 0.02 0.00 0.00 -0.00 0.00 12 1 -0.02 0.37 0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 13 1 0.09 0.14 0.01 0.06 -0.06 -0.00 0.00 0.00 -0.00 14 1 0.36 0.06 0.02 -0.07 -0.07 -0.01 0.00 -0.00 -0.00 15 1 0.41 0.04 -0.01 0.57 -0.02 0.01 0.00 -0.00 0.00 16 8 0.01 0.02 -0.00 -0.05 -0.03 0.01 -0.00 0.00 -0.00 17 1 -0.02 0.08 -0.01 0.17 -0.44 0.05 0.00 -0.00 0.00 18 1 0.03 0.03 0.02 -0.16 0.01 -0.08 -0.33 -0.12 0.55 19 1 0.03 0.03 -0.03 -0.16 0.02 0.08 -0.34 -0.24 -0.51 20 1 -0.10 0.01 -0.00 0.19 -0.02 0.00 0.04 0.37 -0.04 46 47 48 A A A Frequencies -- 3089.9440 3140.9717 3159.2610 Red. masses -- 1.1009 1.1011 1.0906 Frc consts -- 6.1932 6.4004 6.4133 IR Inten -- 1.4977 0.1725 2.5362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.09 -0.03 -0.09 0.01 -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 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.08 -0.00 6 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 12 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.11 -0.13 -0.01 14 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.32 0.93 0.05 15 1 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 16 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 -0.37 -0.14 0.59 0.13 0.03 -0.22 0.00 0.00 -0.00 19 1 0.37 0.26 0.53 0.12 0.08 0.20 0.00 0.00 0.00 20 1 0.00 0.01 -0.02 0.08 0.92 -0.11 0.00 0.01 -0.00 49 50 51 A A A Frequencies -- 3187.7519 3197.1346 3205.6454 Red. masses -- 1.0887 1.0924 1.0972 Frc consts -- 6.5183 6.5788 6.6428 IR Inten -- 0.0085 0.5227 0.1629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 6 6 0.02 0.02 0.00 -0.04 -0.04 -0.00 -0.04 -0.04 -0.00 7 6 -0.06 0.01 -0.00 0.02 -0.00 0.00 -0.06 0.01 -0.00 8 6 0.02 -0.05 -0.00 0.02 -0.06 -0.00 -0.01 0.03 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 10 1 -0.04 -0.05 -0.00 -0.04 -0.05 -0.01 0.03 0.04 0.00 11 1 -0.20 0.57 0.03 -0.22 0.65 0.04 0.12 -0.36 -0.02 12 1 0.68 -0.13 0.02 -0.25 0.04 -0.01 0.65 -0.13 0.02 13 1 -0.23 -0.27 -0.03 0.43 0.50 0.05 0.41 0.48 0.05 14 1 0.03 -0.09 -0.00 -0.04 0.09 0.00 -0.03 0.09 0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 3252.7339 3565.8365 3770.4765 Red. masses -- 1.0920 1.0773 1.0672 Frc consts -- 6.8071 8.0707 8.9389 IR Inten -- 1.4424 71.1461 275.4726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 7 0.00 -0.00 0.00 0.01 -0.07 0.01 0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 -0.05 -0.07 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.64 0.75 0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.04 0.10 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 12 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 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 15 1 0.00 0.00 -0.00 -0.13 0.98 -0.11 0.00 -0.01 0.00 16 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.03 0.01 17 1 0.00 0.00 0.00 0.01 0.01 -0.00 0.89 0.44 -0.08 18 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 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 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 136.07624 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 495.762814 2338.362906 2813.629064 X 0.999954 -0.009569 0.001141 Y 0.009567 0.999952 0.002243 Z -0.001163 -0.002232 0.999997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17471 0.03704 0.03078 Rotational constants (GHZ): 3.64033 0.77180 0.64143 Zero-point vibrational energy 440845.3 (Joules/Mol) 105.36456 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.03 135.20 196.11 248.64 399.75 (Kelvin) 484.58 502.21 589.10 699.58 709.07 734.85 891.77 906.60 962.19 993.79 1079.69 1119.57 1195.44 1213.44 1337.40 1354.43 1417.81 1466.98 1468.55 1498.67 1514.86 1530.20 1615.53 1696.56 1722.96 1753.66 1793.11 1882.02 1951.56 1999.72 2046.72 2112.37 2119.71 2157.42 2196.95 2257.69 2337.24 2354.37 2467.88 4364.75 4445.74 4519.16 4545.47 4586.46 4599.96 4612.21 4679.96 5130.44 5424.87 Zero-point correction= 0.167909 (Hartree/Particle) Thermal correction to Energy= 0.177140 Thermal correction to Enthalpy= 0.178084 Thermal correction to Gibbs Free Energy= 0.132039 Sum of electronic and zero-point Energies= -440.584024 Sum of electronic and thermal Energies= -440.574793 Sum of electronic and thermal Enthalpies= -440.573849 Sum of electronic and thermal Free Energies= -440.619894 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.157 35.122 96.910 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.636 Rotational 0.889 2.981 29.568 Vibrational 109.380 29.160 26.705 Vibration 1 0.593 1.987 7.563 Vibration 2 0.603 1.953 3.576 Vibration 3 0.614 1.917 2.855 Vibration 4 0.626 1.876 2.405 Vibration 5 0.679 1.714 1.547 Vibration 6 0.718 1.602 1.227 Vibration 7 0.726 1.577 1.170 Vibration 8 0.774 1.450 0.929 Vibration 9 0.842 1.281 0.693 Vibration 10 0.849 1.266 0.676 Vibration 11 0.866 1.226 0.632 Vibration 12 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.184600D-60 -60.733767 -139.844667 Total V=0 0.315499D+17 16.498998 37.990346 Vib (Bot) 0.457650D-74 -74.339467 -171.172948 Vib (Bot) 1 0.165353D+02 1.218413 2.805500 Vib (Bot) 2 0.218649D+01 0.339747 0.782296 Vib (Bot) 3 0.149322D+01 0.174124 0.400935 Vib (Bot) 4 0.116509D+01 0.066359 0.152796 Vib (Bot) 5 0.692774D+00 -0.159408 -0.367051 Vib (Bot) 6 0.552429D+00 -0.257724 -0.593431 Vib (Bot) 7 0.528893D+00 -0.276632 -0.636969 Vib (Bot) 8 0.432286D+00 -0.364229 -0.838668 Vib (Bot) 9 0.342122D+00 -0.465819 -1.072587 Vib (Bot) 10 0.335605D+00 -0.474172 -1.091821 Vib (Bot) 11 0.318709D+00 -0.496606 -1.143477 Vib (Bot) 12 0.235988D+00 -0.627109 -1.443972 Vib (V=0) 0.782165D+03 2.893298 6.662066 Vib (V=0) 1 0.170429D+02 1.231544 2.835734 Vib (V=0) 2 0.274293D+01 0.438214 1.009026 Vib (V=0) 3 0.207471D+01 0.316957 0.729821 Vib (V=0) 4 0.176784D+01 0.247444 0.569761 Vib (V=0) 5 0.135436D+01 0.131735 0.303331 Vib (V=0) 6 0.124510D+01 0.095205 0.219218 Vib (V=0) 7 0.122782D+01 0.089136 0.205243 Vib (V=0) 8 0.116096D+01 0.064818 0.149249 Vib (V=0) 9 0.110584D+01 0.043694 0.100609 Vib (V=0) 10 0.110219D+01 0.042256 0.097297 Vib (V=0) 11 0.109294D+01 0.038595 0.088869 Vib (V=0) 12 0.105289D+01 0.022384 0.051542 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623918D+08 7.795127 17.948944 Rotational 0.646505D+06 5.810572 13.379336 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003491 -0.000000968 0.000003435 2 6 0.000005623 0.000000020 -0.000005541 3 7 -0.000001475 -0.000001212 -0.000001095 4 6 0.000000812 0.000000693 0.000000405 5 6 -0.000000080 -0.000001442 0.000000866 6 6 0.000000371 0.000000203 -0.000000770 7 6 -0.000000559 0.000000831 0.000000014 8 6 0.000000053 0.000000016 0.000000333 9 6 -0.000001376 0.000000186 -0.000002939 10 1 -0.000001548 0.000000409 -0.000002714 11 1 -0.000000187 0.000001016 -0.000000079 12 1 -0.000000123 -0.000000116 0.000000096 13 1 -0.000000268 0.000000147 0.000000507 14 1 0.000000032 0.000001319 0.000000031 15 1 0.000000318 -0.000000518 0.000000180 16 8 -0.000001870 -0.000001395 0.000009115 17 1 0.000000250 0.000001023 -0.000000314 18 1 0.000002087 0.000002043 -0.000001038 19 1 0.000002805 -0.000002346 -0.000000370 20 1 -0.000001373 0.000000090 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009115 RMS 0.000001987 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014980 RMS 0.000003136 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 --- 0.00019 0.00122 0.01117 0.01319 0.01551 Eigenvalues --- 0.01617 0.01741 0.02003 0.02190 0.02273 Eigenvalues --- 0.02546 0.02747 0.02826 0.02867 0.03226 Eigenvalues --- 0.05299 0.05709 0.11121 0.11597 0.11953 Eigenvalues --- 0.12495 0.12565 0.12823 0.13447 0.14503 Eigenvalues --- 0.14555 0.16833 0.17338 0.18704 0.19555 Eigenvalues --- 0.20449 0.22013 0.23602 0.27952 0.31162 Eigenvalues --- 0.32322 0.33248 0.34008 0.34815 0.35286 Eigenvalues --- 0.35854 0.35908 0.36128 0.36207 0.40043 Eigenvalues --- 0.41656 0.45325 0.45528 0.46058 0.48846 Eigenvalues --- 0.50660 0.51598 0.52291 0.67350 Angle between quadratic step and forces= 86.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055471 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81327 -0.00000 0.00000 -0.00001 -0.00001 2.81325 R2 2.06707 -0.00000 0.00000 -0.00001 -0.00001 2.06706 R3 2.06721 -0.00000 0.00000 -0.00001 -0.00001 2.06720 R4 2.05650 -0.00000 0.00000 -0.00000 -0.00000 2.05650 R5 2.46388 -0.00001 0.00000 -0.00001 -0.00001 2.46388 R6 2.47967 0.00001 0.00000 0.00001 0.00001 2.47968 R7 2.71158 -0.00000 0.00000 0.00001 0.00001 2.71159 R8 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 R9 2.63892 -0.00000 0.00000 -0.00001 -0.00001 2.63891 R10 2.63541 -0.00000 0.00000 -0.00001 -0.00001 2.63540 R11 2.61808 -0.00000 0.00000 0.00000 0.00000 2.61809 R12 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05053 R13 2.62978 0.00000 0.00000 0.00000 0.00000 2.62978 R14 2.04503 -0.00000 0.00000 -0.00000 -0.00000 2.04503 R15 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R16 2.04554 0.00000 0.00000 0.00000 0.00000 2.04554 R17 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R18 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R19 2.03600 0.00000 0.00000 0.00001 0.00001 2.03601 R20 1.83156 -0.00000 0.00000 0.00000 0.00000 1.83156 A1 1.91289 0.00000 0.00000 0.00003 0.00003 1.91292 A2 1.91366 0.00000 0.00000 0.00000 0.00000 1.91366 A3 1.95743 -0.00000 0.00000 -0.00001 -0.00001 1.95742 A4 1.88714 -0.00000 0.00000 -0.00000 -0.00000 1.88714 A5 1.89606 -0.00000 0.00000 -0.00000 -0.00000 1.89606 A6 1.89524 -0.00000 0.00000 -0.00002 -0.00002 1.89521 A7 2.12293 0.00000 0.00000 0.00001 0.00001 2.12294 A8 2.09864 0.00001 0.00000 0.00002 0.00002 2.09866 A9 2.06162 -0.00001 0.00000 -0.00003 -0.00003 2.06159 A10 2.31854 -0.00001 0.00000 -0.00009 -0.00009 2.31844 A11 1.99052 0.00001 0.00000 0.00004 0.00004 1.99056 A12 1.97388 0.00001 0.00000 0.00005 0.00005 1.97393 A13 2.00753 0.00001 0.00000 0.00004 0.00004 2.00758 A14 2.16342 -0.00001 0.00000 -0.00006 -0.00006 2.16336 A15 2.11208 0.00000 0.00000 0.00002 0.00002 2.11209 A16 2.08835 -0.00000 0.00000 -0.00001 -0.00001 2.08834 A17 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A18 2.09251 0.00000 0.00000 0.00001 0.00001 2.09252 A19 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09261 A20 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A21 2.10242 -0.00000 0.00000 -0.00001 -0.00001 2.10242 A22 2.09430 0.00000 0.00000 0.00001 0.00001 2.09431 A23 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A24 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A25 2.11045 -0.00000 0.00000 -0.00001 -0.00001 2.11044 A26 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A27 2.07730 0.00000 0.00000 0.00001 0.00001 2.07731 A28 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06854 A29 2.12410 -0.00000 0.00000 -0.00002 -0.00002 2.12408 A30 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A31 1.95691 -0.00000 0.00000 -0.00001 -0.00001 1.95690 D1 2.12448 -0.00000 0.00000 0.00010 0.00010 2.12458 D2 -1.01726 -0.00000 0.00000 0.00008 0.00008 -1.01718 D3 -2.08982 0.00000 0.00000 0.00012 0.00012 -2.08970 D4 1.05163 0.00000 0.00000 0.00010 0.00010 1.05173 D5 0.01706 -0.00000 0.00000 0.00009 0.00009 0.01716 D6 -3.12467 -0.00000 0.00000 0.00007 0.00007 -3.12460 D7 -3.13120 -0.00000 0.00000 -0.00005 -0.00005 -3.13125 D8 -0.01576 -0.00000 0.00000 -0.00012 -0.00012 -0.01588 D9 0.01053 -0.00000 0.00000 -0.00003 -0.00003 0.01050 D10 3.12597 -0.00000 0.00000 -0.00010 -0.00010 3.12588 D11 0.01138 -0.00000 0.00000 0.00001 0.00001 0.01139 D12 -3.13035 -0.00000 0.00000 -0.00001 -0.00001 -3.13036 D13 2.94427 0.00000 0.00000 -0.00089 -0.00089 2.94338 D14 -0.21616 0.00000 0.00000 -0.00098 -0.00098 -0.21714 D15 -0.17136 -0.00000 0.00000 -0.00082 -0.00082 -0.17218 D16 2.95139 -0.00000 0.00000 -0.00091 -0.00091 2.95048 D17 3.13283 0.00000 0.00000 -0.00004 -0.00004 3.13280 D18 -0.01354 0.00000 0.00000 -0.00003 -0.00003 -0.01357 D19 0.00947 0.00000 0.00000 0.00005 0.00005 0.00953 D20 -3.13690 0.00000 0.00000 0.00006 0.00006 -3.13684 D21 -3.12896 -0.00000 0.00000 0.00006 0.00006 -3.12890 D22 0.00565 -0.00000 0.00000 0.00003 0.00003 0.00568 D23 -0.00728 -0.00000 0.00000 -0.00004 -0.00004 -0.00732 D24 3.12733 -0.00000 0.00000 -0.00007 -0.00007 3.12726 D25 -0.00454 -0.00000 0.00000 -0.00002 -0.00002 -0.00457 D26 3.13831 0.00000 0.00000 -0.00002 -0.00002 3.13829 D27 -3.14138 -0.00000 0.00000 -0.00003 -0.00003 -3.14141 D28 0.00147 -0.00000 0.00000 -0.00003 -0.00003 0.00144 D29 -0.00235 -0.00000 0.00000 -0.00002 -0.00002 -0.00237 D30 -3.14015 -0.00000 0.00000 -0.00001 -0.00001 -3.14016 D31 3.13797 -0.00000 0.00000 -0.00003 -0.00003 3.13795 D32 0.00017 -0.00000 0.00000 -0.00001 -0.00001 0.00016 D33 0.00453 0.00000 0.00000 0.00003 0.00003 0.00456 D34 -3.13461 0.00000 0.00000 0.00005 0.00005 -3.13456 D35 -3.14085 0.00000 0.00000 0.00002 0.00002 -3.14083 D36 0.00319 0.00000 0.00000 0.00004 0.00004 0.00323 D37 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D38 -3.13448 -0.00000 0.00000 0.00002 0.00002 -3.13446 D39 3.13943 -0.00000 0.00000 -0.00002 -0.00002 3.13941 D40 0.00469 -0.00000 0.00000 0.00001 0.00001 0.00470 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002508 0.001800 NO RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-1.648307D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4887 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3038 -DE/DX = 0.0 ! ! R6 R(2,16) 1.3122 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4349 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0136 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3964 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3946 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3854 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0851 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3916 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0822 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3909 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0825 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3893 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0824 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0774 -DE/DX = 0.0 ! ! R20 R(16,17) 0.9692 -DE/DX = 0.0 ! ! A1 A(2,1,18) 109.6025 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.6448 -DE/DX = 0.0 ! ! A3 A(2,1,20) 112.1519 -DE/DX = 0.0 ! ! A4 A(18,1,19) 108.125 -DE/DX = 0.0 ! ! A5 A(18,1,20) 108.6362 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.5877 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6356 -DE/DX = 0.0 ! ! A8 A(1,2,16) 120.2441 -DE/DX = 0.0 ! ! A9 A(3,2,16) 118.1203 -DE/DX = 0.0 ! ! A10 A(2,3,4) 132.837 -DE/DX = 0.0 ! ! A11 A(2,3,15) 114.0507 -DE/DX = 0.0 ! ! A12 A(4,3,15) 113.098 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.0256 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.9513 -DE/DX = 0.0 ! ! A15 A(5,4,9) 121.0141 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6528 -DE/DX = 0.0 ! ! A17 A(4,5,14) 120.4541 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.8925 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.8975 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.6429 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.4596 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.995 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.0013 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.0033 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.9194 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.0593 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.0211 -DE/DX = 0.0 ! ! A28 A(4,9,8) 118.5188 -DE/DX = 0.0 ! ! A29 A(4,9,10) 121.7008 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.7791 -DE/DX = 0.0 ! ! A31 A(2,16,17) 112.122 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 121.7293 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -58.2802 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -119.7311 -DE/DX = 0.0 ! ! D4 D(19,1,2,16) 60.2594 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 0.9829 -DE/DX = 0.0 ! ! D6 D(20,1,2,16) -179.0265 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.4075 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) -0.9098 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) 0.6017 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) 179.0995 -DE/DX = 0.0 ! ! D11 D(1,2,16,17) 0.6524 -DE/DX = 0.0 ! ! D12 D(3,2,16,17) -179.3567 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 168.6434 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -12.4413 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) -9.8652 -DE/DX = 0.0 ! ! D16 D(15,3,4,9) 169.0501 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 179.4961 -DE/DX = 0.0 ! ! D18 D(3,4,5,14) -0.7774 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 0.546 -DE/DX = 0.0 ! ! D20 D(9,4,5,14) -179.7275 -DE/DX = 0.0 ! ! D21 D(3,4,9,8) -179.2727 -DE/DX = 0.0 ! ! D22 D(3,4,9,10) 0.3255 -DE/DX = 0.0 ! ! D23 D(5,4,9,8) -0.4195 -DE/DX = 0.0 ! ! D24 D(5,4,9,10) 179.1787 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) -0.2618 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) 179.8108 -DE/DX = 0.0 ! ! D27 D(14,5,6,7) -179.9898 -DE/DX = 0.0 ! ! D28 D(14,5,6,13) 0.0827 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.1357 -DE/DX = 0.0 ! ! D30 D(5,6,7,12) -179.918 -DE/DX = 0.0 ! ! D31 D(13,6,7,8) 179.7911 -DE/DX = 0.0 ! ! D32 D(13,6,7,12) 0.0089 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.2615 -DE/DX = 0.0 ! ! D34 D(6,7,8,11) -179.5972 -DE/DX = 0.0 ! ! D35 D(12,7,8,9) -179.9563 -DE/DX = 0.0 ! ! D36 D(12,7,8,11) 0.185 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 0.0151 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) -179.5911 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) 179.8752 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) 0.269 -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 0.261993D+01 0.665921D+01 0.222127D+02 x -0.892092D+00 -0.226747D+01 -0.756347D+01 y -0.127140D-01 -0.323157D-01 -0.107794D+00 z -0.246334D+01 -0.626120D+01 -0.208851D+02 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 0.107891D+03 0.159877D+02 0.177887D+02 aniso 0.917065D+02 0.135895D+02 0.151204D+02 xx 0.116898D+03 0.173225D+02 0.192739D+02 yx -0.320263D+01 -0.474580D+00 -0.528042D+00 yy 0.584865D+02 0.866680D+01 0.964312D+01 zx 0.267185D+02 0.395927D+01 0.440528D+01 zy 0.152870D+01 0.226531D+00 0.252049D+00 zz 0.148287D+03 0.219739D+02 0.244493D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02169646 -0.04557534 0.00174268 6 -0.91972498 0.01217412 -2.66371838 7 0.65024541 -0.10313558 -4.55913704 6 0.30079639 -0.06357153 -7.24781254 6 2.51174257 0.23864827 -8.65645073 6 2.38595735 0.28221863 -11.27114867 6 0.06396334 0.01491398 -12.47640709 6 -2.12505519 -0.30068746 -11.05617367 6 -2.03642945 -0.34432413 -8.43269398 1 -3.75191021 -0.60333283 -7.36716688 1 -3.93052866 -0.52103123 -11.99183751 1 -0.03768015 0.04595804 -14.51918517 1 4.09882276 0.52223708 -12.36231064 1 4.32232944 0.44746429 -7.71683888 1 2.49178964 -0.20476502 -4.04225091 8 -3.34288201 0.18234997 -3.16182849 1 -4.35525475 0.27650778 -1.63840073 1 -0.65102049 1.66163841 0.98263686 1 -0.83191036 -1.68080539 0.97278426 1 2.02789975 -0.15783830 0.12722197 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.261993D+01 0.665921D+01 0.222127D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.261993D+01 0.665921D+01 0.222127D+02 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 0.107891D+03 0.159877D+02 0.177887D+02 aniso 0.917065D+02 0.135895D+02 0.151204D+02 xx 0.103435D+03 0.153275D+02 0.170541D+02 yx 0.354428D+01 0.525208D+00 0.584373D+00 yy 0.584795D+02 0.866576D+01 0.964196D+01 zx -0.104561D+02 -0.154944D+01 -0.172398D+01 zy -0.145410D+00 -0.215476D-01 -0.239749D-01 zz 0.161757D+03 0.239699D+02 0.266701D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C8H10N1O1(1+)\ESSELMAN\ 04-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-311+G(2d,p) Freq\\C8H10ON(+1) O-protonated acetanilide C1\\1,1\C,-0. 0111297362,0.0241224427,0.002925284\C,0.0223552889,0.000812683,1.49108 30555\N,1.1449780031,0.0659910748,2.150964429\C,1.4555864694,0.0521168 896,3.5517796347\C,2.8096074649,-0.1051880467,3.8550413929\C,3.2181731 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THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 59 minutes 45.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 45.9 seconds. File lengths (MBytes): RWF= 185 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Mon May 4 20:07:58 2026.