Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384849/Gau-7947.inp" -scrdir="/scratch/webmo-1704971/384849/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7949. 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) N-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 H 3 B15 4 A14 5 D13 0 O 2 B16 3 A15 4 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 1.49283 B2 1.61303 B3 1.50911 B4 1.39255 B5 1.3882 B6 1.3923 B7 1.38936 B8 1.38572 B9 1.07799 B10 1.08256 B11 1.08277 B12 1.08317 B13 1.0855 B14 1.04019 B15 1.04451 B16 1.17143 B17 1.08794 B18 1.09458 B19 1.09544 A1 110.46507 A2 123.82655 A3 114.52798 A4 118.97747 A5 119.85161 A6 120.0931 A7 122.33312 A8 122.22866 A9 118.75731 A10 119.86548 A11 120.56199 A12 119.808 A13 108.1136 A14 107.69721 A15 119.2678 A16 108.32061 A17 110.53192 A18 111.05533 D1 172.31111 D2 -170.28494 D3 -177.19513 D4 -0.23685 D5 -0.22954 D6 0.04572 D7 -179.70635 D8 179.6169 D9 -179.90196 D10 179.87101 D11 -179.79245 D12 -45.57378 D13 67.55177 D14 -8.24578 D15 173.66759 D16 -66.47368 D17 53.356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 estimate D2E/DX2 ! ! R2 R(1,18) 1.0879 estimate D2E/DX2 ! ! R3 R(1,19) 1.0946 estimate D2E/DX2 ! ! R4 R(1,20) 1.0954 estimate D2E/DX2 ! ! R5 R(2,3) 1.613 estimate D2E/DX2 ! ! R6 R(2,17) 1.1714 estimate D2E/DX2 ! ! R7 R(3,4) 1.5091 estimate D2E/DX2 ! ! R8 R(3,15) 1.0402 estimate D2E/DX2 ! ! R9 R(3,16) 1.0445 estimate D2E/DX2 ! ! R10 R(4,5) 1.3925 estimate D2E/DX2 ! ! R11 R(4,9) 1.3857 estimate D2E/DX2 ! ! R12 R(5,6) 1.3882 estimate D2E/DX2 ! ! R13 R(5,14) 1.0855 estimate D2E/DX2 ! ! R14 R(6,7) 1.3923 estimate D2E/DX2 ! ! R15 R(6,13) 1.0832 estimate D2E/DX2 ! ! R16 R(7,8) 1.3894 estimate D2E/DX2 ! ! R17 R(7,12) 1.0828 estimate D2E/DX2 ! ! R18 R(8,9) 1.3951 estimate D2E/DX2 ! ! R19 R(8,11) 1.0826 estimate D2E/DX2 ! ! R20 R(9,10) 1.078 estimate D2E/DX2 ! ! A1 A(2,1,18) 108.3206 estimate D2E/DX2 ! ! A2 A(2,1,19) 110.5319 estimate D2E/DX2 ! ! A3 A(2,1,20) 111.0553 estimate D2E/DX2 ! ! A4 A(18,1,19) 109.412 estimate D2E/DX2 ! ! A5 A(18,1,20) 109.5239 estimate D2E/DX2 ! ! A6 A(19,1,20) 107.982 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.4651 estimate D2E/DX2 ! ! A8 A(1,2,17) 130.2642 estimate D2E/DX2 ! ! A9 A(3,2,17) 119.2678 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.8266 estimate D2E/DX2 ! ! A11 A(2,3,15) 106.0533 estimate D2E/DX2 ! ! A12 A(2,3,16) 104.6002 estimate D2E/DX2 ! ! A13 A(4,3,15) 108.1136 estimate D2E/DX2 ! ! A14 A(4,3,16) 107.6972 estimate D2E/DX2 ! ! A15 A(15,3,16) 105.1358 estimate D2E/DX2 ! ! A16 A(3,4,5) 114.528 estimate D2E/DX2 ! ! A17 A(3,4,9) 123.0779 estimate D2E/DX2 ! ! A18 A(5,4,9) 122.3331 estimate D2E/DX2 ! ! A19 A(4,5,6) 118.9775 estimate D2E/DX2 ! ! A20 A(4,5,14) 121.213 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.808 estimate D2E/DX2 ! ! A22 A(5,6,7) 119.8516 estimate D2E/DX2 ! ! A23 A(5,6,13) 119.5863 estimate D2E/DX2 ! ! A24 A(7,6,13) 120.562 estimate D2E/DX2 ! ! A25 A(6,7,8) 120.0931 estimate D2E/DX2 ! ! A26 A(6,7,12) 119.8655 estimate D2E/DX2 ! ! A27 A(8,7,12) 120.0406 estimate D2E/DX2 ! ! A28 A(7,8,9) 121.024 estimate D2E/DX2 ! ! A29 A(7,8,11) 120.2151 estimate D2E/DX2 ! ! A30 A(9,8,11) 118.7573 estimate D2E/DX2 ! ! A31 A(4,9,8) 117.7128 estimate D2E/DX2 ! ! A32 A(4,9,10) 122.2287 estimate D2E/DX2 ! ! A33 A(8,9,10) 120.0578 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 173.6676 estimate D2E/DX2 ! ! D2 D(18,1,2,17) -5.6958 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -66.4737 estimate D2E/DX2 ! ! D4 D(19,1,2,17) 114.163 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 53.356 estimate D2E/DX2 ! ! D6 D(20,1,2,17) -126.0074 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 172.3111 estimate D2E/DX2 ! ! D8 D(1,2,3,15) 46.701 estimate D2E/DX2 ! ! D9 D(1,2,3,16) -64.1369 estimate D2E/DX2 ! ! D10 D(17,2,3,4) -8.2458 estimate D2E/DX2 ! ! D11 D(17,2,3,15) -133.8559 estimate D2E/DX2 ! ! D12 D(17,2,3,16) 115.3062 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -170.2849 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 12.4974 estimate D2E/DX2 ! ! D15 D(15,3,4,5) -45.5738 estimate D2E/DX2 ! ! D16 D(15,3,4,9) 137.2085 estimate D2E/DX2 ! ! D17 D(16,3,4,5) 67.5518 estimate D2E/DX2 ! ! D18 D(16,3,4,9) -109.6659 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -177.1951 estimate D2E/DX2 ! ! D20 D(3,4,5,14) 2.354 estimate D2E/DX2 ! ! D21 D(9,4,5,6) 0.0457 estimate D2E/DX2 ! ! D22 D(9,4,5,14) 179.5949 estimate D2E/DX2 ! ! D23 D(3,4,9,8) 177.6016 estimate D2E/DX2 ! ! D24 D(3,4,9,10) -2.7022 estimate D2E/DX2 ! ! D25 D(5,4,9,8) 0.5975 estimate D2E/DX2 ! ! D26 D(5,4,9,10) -179.7064 estimate D2E/DX2 ! ! D27 D(4,5,6,7) -0.2368 estimate D2E/DX2 ! ! D28 D(4,5,6,13) 179.6636 estimate D2E/DX2 ! ! D29 D(14,5,6,7) -179.7925 estimate D2E/DX2 ! ! D30 D(14,5,6,13) 0.108 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -0.2295 estimate D2E/DX2 ! ! D32 D(5,6,7,12) -179.902 estimate D2E/DX2 ! ! D33 D(13,6,7,8) 179.871 estimate D2E/DX2 ! ! D34 D(13,6,7,12) 0.1986 estimate D2E/DX2 ! ! D35 D(6,7,8,9) 0.9028 estimate D2E/DX2 ! ! D36 D(6,7,8,11) -179.7921 estimate D2E/DX2 ! ! D37 D(12,7,8,9) -179.4254 estimate D2E/DX2 ! ! D38 D(12,7,8,11) -0.1203 estimate D2E/DX2 ! ! D39 D(7,8,9,4) -1.0681 estimate D2E/DX2 ! ! D40 D(7,8,9,10) 179.2289 estimate D2E/DX2 ! ! D41 D(11,8,9,4) 179.6169 estimate D2E/DX2 ! ! D42 D(11,8,9,10) -0.0861 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= 105 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 1.492830 3 7 0 1.511220 0.000000 2.056802 4 6 0 1.863907 0.167732 3.514502 5 6 0 3.221743 0.350843 3.763395 6 6 0 3.656412 0.455890 5.077600 7 6 0 2.736214 0.382375 6.119877 8 6 0 1.385282 0.209064 5.845535 9 6 0 0.927947 0.087220 4.533193 10 1 0 -0.122214 -0.059189 4.338775 11 1 0 0.667689 0.155010 6.654280 12 1 0 3.074801 0.465876 7.144952 13 1 0 4.711112 0.592986 5.282715 14 1 0 3.940193 0.404871 2.951473 15 1 0 2.020404 0.727513 1.515092 16 1 0 1.912061 -0.909544 1.735761 17 8 0 -0.893832 -0.009932 2.249942 18 1 0 -1.026493 -0.113914 -0.341976 19 1 0 0.409168 0.939840 -0.383900 20 1 0 0.610151 -0.820252 -0.393557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492830 0.000000 3 N 2.552297 1.613026 0.000000 4 C 3.981709 2.754895 1.509110 0.000000 5 C 4.966474 3.957042 2.441606 1.392550 0.000000 6 C 6.273692 5.140794 3.732949 2.395701 1.388203 7 C 6.714609 5.389123 4.260915 2.755897 2.406188 8 C 6.011073 4.572610 3.796586 2.380022 2.779927 9 C 4.628016 3.180016 2.545649 1.385725 2.433841 10 H 4.340899 2.849183 2.806958 2.162312 3.417782 11 H 6.689490 5.206765 4.676791 3.359956 3.862481 12 H 7.792418 6.451196 5.343323 3.838661 3.386702 13 H 7.103047 6.075314 4.582298 3.378460 2.141304 14 H 4.939659 4.220981 2.619974 2.164301 1.085499 15 H 2.628081 2.147511 1.040189 2.082184 2.576812 16 H 2.737903 2.131258 1.044515 2.080088 2.723077 17 O 2.421007 1.171432 2.412815 3.039046 4.399847 18 H 1.087940 2.105511 3.493867 4.827646 5.926009 19 H 1.094576 2.138418 2.838106 4.232016 5.045548 20 H 1.095438 2.145589 2.736604 4.221486 5.046992 6 7 8 9 10 6 C 0.000000 7 C 1.392304 0.000000 8 C 2.410120 1.389358 0.000000 9 C 2.806567 2.423739 1.395078 0.000000 10 H 3.884479 3.396750 2.148216 1.077994 0.000000 11 H 3.392479 2.148506 1.082557 2.138069 2.455889 12 H 2.147630 1.082771 2.146838 3.402007 4.286168 13 H 1.083171 2.155324 3.394894 3.889719 4.967634 14 H 2.145589 3.389522 3.865425 3.417070 4.317767 15 H 3.929601 4.672853 4.407370 3.272976 3.630826 16 H 4.009372 4.644218 4.291739 3.128521 3.411314 17 O 5.377486 5.320482 4.262700 2.922593 2.227340 18 H 7.185130 7.493985 6.648780 5.256193 4.767614 19 H 6.372345 6.930009 6.347652 5.017359 4.856344 20 H 6.390760 6.956384 6.370761 5.019698 4.848767 11 12 13 14 15 11 H 0.000000 12 H 2.476205 0.000000 13 H 4.292119 2.482256 0.000000 14 H 4.947979 4.282277 2.462599 0.000000 15 H 5.344984 5.733719 4.631737 2.419272 0.000000 16 H 5.183972 5.701149 4.761635 2.705359 1.655412 17 O 4.675868 6.319618 6.401298 4.902245 3.094609 18 H 7.203483 8.556335 8.065790 5.981966 3.666100 19 H 7.086520 8.000866 7.123029 4.886619 2.499467 20 H 7.115227 8.034784 7.143891 4.876406 2.833255 16 17 18 19 20 16 H 0.000000 17 O 2.991106 0.000000 18 H 3.685800 2.597393 0.000000 19 H 3.189337 3.088203 1.781369 0.000000 20 H 2.497386 3.147486 1.783305 1.771556 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 -3.575129 -0.533205 -0.059451 2 6 0 -2.302081 0.245349 -0.017705 3 7 0 -1.038628 -0.746946 0.126824 4 6 0 0.398531 -0.296696 0.030581 5 6 0 1.326364 -1.333398 -0.029144 6 6 0 2.679326 -1.024125 -0.059982 7 6 0 3.086658 0.307046 -0.036020 8 6 0 2.141366 1.324029 0.013821 9 6 0 0.777110 1.035999 0.059510 10 1 0 0.057550 1.837069 0.110417 11 1 0 2.455784 2.359807 0.029133 12 1 0 4.141836 0.548572 -0.061670 13 1 0 3.409722 -1.822939 -0.100928 14 1 0 1.009678 -2.371562 -0.044446 15 1 0 -1.187284 -1.505231 -0.569523 16 1 0 -1.166915 -1.202678 1.057878 17 8 0 -2.119938 1.401655 -0.062796 18 1 0 -4.406050 0.168873 -0.043017 19 1 0 -3.626507 -1.136400 -0.971378 20 1 0 -3.650781 -1.210125 0.798477 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5722455 0.7447729 0.6216485 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 492.6586676624 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= 1.84D-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) = -440.716651361 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0043 ********************************************************************** 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 -- -19.34486 -14.62065 -10.51158 -10.39301 -10.37176 Alpha occ. eigenvalues -- -10.33914 -10.33336 -10.32458 -10.32176 -10.31909 Alpha occ. eigenvalues -- -1.29583 -1.17252 -1.01695 -0.95717 -0.90890 Alpha occ. eigenvalues -- -0.90262 -0.79865 -0.77869 -0.76519 -0.75105 Alpha occ. eigenvalues -- -0.70740 -0.69175 -0.65719 -0.64419 -0.63939 Alpha occ. eigenvalues -- -0.61351 -0.59770 -0.58542 -0.57866 -0.57812 Alpha occ. eigenvalues -- -0.52854 -0.52130 -0.50738 -0.48393 -0.41530 Alpha occ. eigenvalues -- -0.41068 Alpha virt. eigenvalues -- -0.22881 -0.18570 -0.17755 -0.16543 -0.12270 Alpha virt. eigenvalues -- -0.11655 -0.10816 -0.10426 -0.09988 -0.07439 Alpha virt. eigenvalues -- -0.07384 -0.06847 -0.06250 -0.06021 -0.05571 Alpha virt. eigenvalues -- -0.04539 -0.03920 -0.03480 -0.02954 -0.02221 Alpha virt. eigenvalues -- -0.01084 -0.00844 -0.00405 -0.00283 0.01034 Alpha virt. eigenvalues -- 0.01513 0.01906 0.02493 0.03019 0.04150 Alpha virt. eigenvalues -- 0.04591 0.04998 0.05678 0.06321 0.07311 Alpha virt. eigenvalues -- 0.07408 0.08005 0.08151 0.08590 0.08964 Alpha virt. eigenvalues -- 0.09331 0.10194 0.10514 0.11145 0.12003 Alpha virt. eigenvalues -- 0.12610 0.12946 0.13892 0.14694 0.15163 Alpha virt. eigenvalues -- 0.15689 0.16483 0.17160 0.18122 0.18576 Alpha virt. eigenvalues -- 0.19296 0.20270 0.20513 0.21175 0.23818 Alpha virt. eigenvalues -- 0.25488 0.27273 0.28608 0.30616 0.32224 Alpha virt. eigenvalues -- 0.32723 0.33482 0.35287 0.36899 0.37188 Alpha virt. eigenvalues -- 0.37877 0.38562 0.38857 0.39071 0.39854 Alpha virt. eigenvalues -- 0.40436 0.40688 0.41092 0.42393 0.43676 Alpha virt. eigenvalues -- 0.44755 0.46347 0.47129 0.47884 0.49128 Alpha virt. eigenvalues -- 0.50267 0.50588 0.51387 0.52210 0.52717 Alpha virt. eigenvalues -- 0.53644 0.54329 0.54649 0.55602 0.57519 Alpha virt. eigenvalues -- 0.58057 0.58301 0.60606 0.61316 0.61878 Alpha virt. eigenvalues -- 0.63003 0.64134 0.65536 0.66735 0.67723 Alpha virt. eigenvalues -- 0.68276 0.68751 0.69326 0.69997 0.71318 Alpha virt. eigenvalues -- 0.72923 0.73575 0.78253 0.79811 0.81697 Alpha virt. eigenvalues -- 0.83808 0.85964 0.86795 0.88281 0.90684 Alpha virt. eigenvalues -- 0.92214 0.93245 0.95026 0.96500 0.97532 Alpha virt. eigenvalues -- 1.00637 1.01384 1.03414 1.04086 1.07385 Alpha virt. eigenvalues -- 1.08836 1.10162 1.10674 1.11786 1.12118 Alpha virt. eigenvalues -- 1.14645 1.18163 1.19051 1.19993 1.20744 Alpha virt. eigenvalues -- 1.22063 1.23506 1.24794 1.24991 1.27397 Alpha virt. eigenvalues -- 1.32491 1.34541 1.35597 1.38820 1.39454 Alpha virt. eigenvalues -- 1.40372 1.42837 1.44030 1.44738 1.48095 Alpha virt. eigenvalues -- 1.49163 1.51935 1.52448 1.53564 1.58707 Alpha virt. eigenvalues -- 1.62190 1.62818 1.63556 1.68485 1.70171 Alpha virt. eigenvalues -- 1.76005 1.78538 1.79100 1.82120 1.84704 Alpha virt. eigenvalues -- 1.84960 1.86930 1.92476 2.01114 2.02035 Alpha virt. eigenvalues -- 2.06129 2.07158 2.11372 2.12031 2.15448 Alpha virt. eigenvalues -- 2.18497 2.20309 2.20687 2.22089 2.28711 Alpha virt. eigenvalues -- 2.30803 2.34903 2.39169 2.41998 2.44711 Alpha virt. eigenvalues -- 2.45645 2.48354 2.50667 2.51982 2.54298 Alpha virt. eigenvalues -- 2.54720 2.60233 2.61044 2.63124 2.64138 Alpha virt. eigenvalues -- 2.64869 2.69118 2.69684 2.69813 2.71402 Alpha virt. eigenvalues -- 2.73765 2.77250 2.79619 2.84941 2.89973 Alpha virt. eigenvalues -- 2.91598 2.93379 2.95517 2.96611 2.99321 Alpha virt. eigenvalues -- 3.00928 3.01956 3.05198 3.08007 3.12189 Alpha virt. eigenvalues -- 3.13636 3.14419 3.14877 3.15261 3.16164 Alpha virt. eigenvalues -- 3.18359 3.18675 3.23286 3.24541 3.26216 Alpha virt. eigenvalues -- 3.26535 3.28389 3.29670 3.33124 3.34180 Alpha virt. eigenvalues -- 3.36393 3.38252 3.41400 3.42347 3.44766 Alpha virt. eigenvalues -- 3.45079 3.46339 3.46379 3.48788 3.52177 Alpha virt. eigenvalues -- 3.53968 3.61269 3.61351 3.62436 3.68152 Alpha virt. eigenvalues -- 3.69666 3.71100 3.75159 3.77613 3.79010 Alpha virt. eigenvalues -- 3.79758 3.81051 3.88638 3.95456 4.00526 Alpha virt. eigenvalues -- 4.07900 4.14957 4.20175 4.35102 4.40954 Alpha virt. eigenvalues -- 4.46828 4.49330 4.58850 4.67252 4.80137 Alpha virt. eigenvalues -- 4.85986 4.90065 4.93565 4.97159 5.07109 Alpha virt. eigenvalues -- 5.14316 5.17217 5.29753 5.86650 6.60506 Alpha virt. eigenvalues -- 6.68275 6.85390 7.02345 7.07132 23.48125 Alpha virt. eigenvalues -- 23.78320 23.83317 23.84826 23.86145 23.91888 Alpha virt. eigenvalues -- 23.94917 23.99068 35.45166 49.80423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.712088 -0.116809 -0.147561 -0.051090 0.075738 -0.002365 2 C -0.116809 4.961646 0.233686 0.047519 0.086762 -0.005783 3 N -0.147561 0.233686 6.714854 0.114717 -0.358426 -0.023671 4 C -0.051090 0.047519 0.114717 7.160730 -0.468521 0.149725 5 C 0.075738 0.086762 -0.358426 -0.468521 8.768156 0.004330 6 C -0.002365 -0.005783 -0.023671 0.149725 0.004330 5.182953 7 C 0.005958 0.003752 -0.020119 -0.524129 0.443751 0.297906 8 C -0.033411 -0.054028 0.052567 -0.329865 -1.533031 0.529140 9 C -0.059785 -0.142761 0.165126 -0.051504 -0.927582 -0.395512 10 H 0.002871 0.000559 -0.002180 -0.123529 -0.009514 -0.005742 11 H 0.000127 0.001042 -0.000907 0.034078 0.004855 0.018167 12 H -0.000000 -0.000044 0.000408 -0.003912 0.024691 -0.070400 13 H 0.000060 0.000124 -0.000924 0.029631 -0.072740 0.422733 14 H -0.001194 0.004294 0.009288 -0.141104 0.490579 -0.009624 15 H -0.001606 0.003601 0.327687 -0.042715 -0.066768 -0.003007 16 H -0.011916 -0.004405 0.301803 0.014977 0.041027 -0.006542 17 O 0.047013 0.409425 0.014351 -0.227012 -0.024610 -0.003040 18 H 0.448705 -0.075847 0.004097 -0.001453 -0.000767 0.000069 19 H 0.345137 0.021424 0.000582 -0.004827 -0.010162 -0.000433 20 H 0.354465 0.000058 0.013111 -0.003636 0.002136 0.000112 7 8 9 10 11 12 1 C 0.005958 -0.033411 -0.059785 0.002871 0.000127 -0.000000 2 C 0.003752 -0.054028 -0.142761 0.000559 0.001042 -0.000044 3 N -0.020119 0.052567 0.165126 -0.002180 -0.000907 0.000408 4 C -0.524129 -0.329865 -0.051504 -0.123529 0.034078 -0.003912 5 C 0.443751 -1.533031 -0.927582 -0.009514 0.004855 0.024691 6 C 0.297906 0.529140 -0.395512 -0.005742 0.018167 -0.070400 7 C 5.127883 0.214522 0.137971 0.023049 -0.055321 0.437799 8 C 0.214522 7.628532 -0.512512 -0.054426 0.411247 -0.072431 9 C 0.137971 -0.512512 6.890655 0.516555 -0.068116 0.031001 10 H 0.023049 -0.054426 0.516555 0.504508 -0.004010 -0.000300 11 H -0.055321 0.411247 -0.068116 -0.004010 0.538500 -0.004848 12 H 0.437799 -0.072431 0.031001 -0.000300 -0.004848 0.536317 13 H -0.052602 0.015857 0.004724 0.000079 -0.000300 -0.004603 14 H 0.012580 0.002489 -0.027301 -0.000168 0.000072 -0.000336 15 H -0.000691 0.019868 0.069826 -0.000260 0.000022 -0.000007 16 H 0.004778 -0.020177 -0.027908 0.000031 0.000022 -0.000005 17 O 0.003520 0.048920 0.130187 -0.002034 -0.000030 0.000007 18 H -0.000045 0.000312 0.001302 0.000037 -0.000000 -0.000000 19 H -0.000095 0.001327 0.011786 -0.000015 -0.000000 -0.000000 20 H 0.000069 0.000110 0.000084 0.000001 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000060 -0.001194 -0.001606 -0.011916 0.047013 0.448705 2 C 0.000124 0.004294 0.003601 -0.004405 0.409425 -0.075847 3 N -0.000924 0.009288 0.327687 0.301803 0.014351 0.004097 4 C 0.029631 -0.141104 -0.042715 0.014977 -0.227012 -0.001453 5 C -0.072740 0.490579 -0.066768 0.041027 -0.024610 -0.000767 6 C 0.422733 -0.009624 -0.003007 -0.006542 -0.003040 0.000069 7 C -0.052602 0.012580 -0.000691 0.004778 0.003520 -0.000045 8 C 0.015857 0.002489 0.019868 -0.020177 0.048920 0.000312 9 C 0.004724 -0.027301 0.069826 -0.027908 0.130187 0.001302 10 H 0.000079 -0.000168 -0.000260 0.000031 -0.002034 0.000037 11 H -0.000300 0.000072 0.000022 0.000022 -0.000030 -0.000000 12 H -0.004603 -0.000336 -0.000007 -0.000005 0.000007 -0.000000 13 H 0.538368 -0.005154 -0.000035 0.000011 -0.000007 0.000000 14 H -0.005154 0.547987 0.004842 0.002157 -0.000065 0.000000 15 H -0.000035 0.004842 0.419375 -0.036851 -0.004466 -0.000101 16 H 0.000011 0.002157 -0.036851 0.410266 -0.003092 -0.000393 17 O -0.000007 -0.000065 -0.004466 -0.003092 7.869332 0.005054 18 H 0.000000 0.000000 -0.000101 -0.000393 0.005054 0.442913 19 H -0.000000 0.000004 0.003138 -0.000617 -0.001168 -0.013514 20 H 0.000000 0.000030 -0.002294 0.004401 -0.000845 -0.016820 19 20 1 C 0.345137 0.354465 2 C 0.021424 0.000058 3 N 0.000582 0.013111 4 C -0.004827 -0.003636 5 C -0.010162 0.002136 6 C -0.000433 0.000112 7 C -0.000095 0.000069 8 C 0.001327 0.000110 9 C 0.011786 0.000084 10 H -0.000015 0.000001 11 H -0.000000 0.000000 12 H -0.000000 -0.000000 13 H -0.000000 0.000000 14 H 0.000004 0.000030 15 H 0.003138 -0.002294 16 H -0.000617 0.004401 17 O -0.001168 -0.000845 18 H -0.013514 -0.016820 19 H 0.489737 -0.027411 20 H -0.027411 0.503455 Mulliken charges: 1 1 C -0.566427 2 C 0.625785 3 N -0.398488 4 C 0.421917 5 C -0.469904 6 C -0.079017 7 C -0.060537 8 C -0.315009 9 C 0.253762 10 H 0.154489 11 H 0.125402 12 H 0.126665 13 H 0.124776 14 H 0.110621 15 H 0.310442 16 H 0.332433 17 O -0.261441 18 H 0.206451 19 H 0.185108 20 H 0.172972 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001895 2 C 0.625785 3 N 0.244386 4 C 0.421917 5 C -0.359283 6 C 0.045759 7 C 0.066128 8 C -0.189607 9 C 0.408251 17 O -0.261441 Electronic spatial extent (au): = 1749.8482 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3465 Y= -4.2006 Z= 0.4559 Tot= 6.0618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3887 YY= -46.9936 ZZ= -57.3070 XY= 8.5740 XZ= -0.7053 YZ= 0.0674 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.1744 YY= -5.4305 ZZ= -15.7439 XY= 8.5740 XZ= -0.7053 YZ= 0.0674 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -48.3664 YYY= -6.8068 ZZZ= 1.8628 XYY= 3.7901 XXY= -16.3080 XXZ= -1.9772 XZZ= -18.9924 YZZ= -3.5209 YYZ= 0.2597 XYZ= 0.3518 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1291.1577 YYYY= -372.1209 ZZZZ= -71.2577 XXXY= 36.6244 XXXZ= -0.9472 YYYX= 14.6048 YYYZ= 1.9682 ZZZX= -0.6344 ZZZY= -2.8385 XXYY= -327.9749 XXZZ= -319.0268 YYZZ= -81.6449 XXYZ= 2.2907 YYXZ= -1.2198 ZZXY= 6.8167 N-N= 4.926586676624D+02 E-N=-1.998485197712D+03 KE= 4.388157285093D+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 0.000916128 -0.001594290 -0.000081236 2 6 0.000132862 0.001536546 -0.000220728 3 7 0.008448254 -0.005166322 -0.007035265 4 6 0.001308586 -0.000313342 -0.001986879 5 6 -0.001005705 0.000287193 -0.000111697 6 6 -0.000111578 0.000089669 -0.000037541 7 6 -0.000592959 0.000805925 -0.000276530 8 6 0.000437258 -0.000788267 -0.000212430 9 6 -0.000025022 0.000131013 0.000115736 10 1 0.000936897 -0.000035864 0.000191635 11 1 0.000161697 0.000064556 -0.000028595 12 1 -0.000185808 -0.000085972 -0.000152061 13 1 -0.000651975 0.000041421 -0.000129404 14 1 -0.000203688 0.000031003 0.000033039 15 1 -0.005692723 -0.008481150 0.006156701 16 1 -0.005336105 0.011940586 0.003701671 17 8 0.002188869 0.000086699 -0.000653916 18 1 0.000061081 0.000381028 -0.000038774 19 1 -0.000181978 -0.000083317 0.000404360 20 1 -0.000604091 0.001152886 0.000361915 ------------------------------------------------------------------- Cartesian Forces: Max 0.011940586 RMS 0.002881340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013583137 RMS 0.001956103 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00248 0.00588 0.00861 0.01474 Eigenvalues --- 0.02184 0.02194 0.02205 0.02212 0.02214 Eigenvalues --- 0.02217 0.02227 0.02245 0.03363 0.05910 Eigenvalues --- 0.07378 0.07602 0.11569 0.14181 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21999 0.22000 0.22127 Eigenvalues --- 0.22918 0.23491 0.24971 0.24998 0.25000 Eigenvalues --- 0.31440 0.33141 0.34192 0.34289 0.35052 Eigenvalues --- 0.35338 0.35614 0.35662 0.35687 0.36238 Eigenvalues --- 0.40646 0.41267 0.42615 0.42923 0.46717 Eigenvalues --- 0.47153 0.47332 0.47817 1.20595 RFO step: Lambda=-1.78827449D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10196971 RMS(Int)= 0.00375464 Iteration 2 RMS(Cart)= 0.00632303 RMS(Int)= 0.00004090 Iteration 3 RMS(Cart)= 0.00001675 RMS(Int)= 0.00004017 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82104 -0.00065 0.00000 -0.00194 -0.00194 2.81910 R2 2.05591 -0.00008 0.00000 -0.00024 -0.00024 2.05567 R3 2.06845 -0.00028 0.00000 -0.00082 -0.00082 2.06763 R4 2.07008 -0.00133 0.00000 -0.00387 -0.00387 2.06621 R5 3.04818 -0.00227 0.00000 -0.00984 -0.00984 3.03834 R6 2.21369 -0.00209 0.00000 -0.00173 -0.00173 2.21195 R7 2.85180 -0.00247 0.00000 -0.00780 -0.00780 2.84401 R8 1.96567 -0.01192 0.00000 -0.02877 -0.02877 1.93690 R9 1.97385 -0.01358 0.00000 -0.03327 -0.03327 1.94058 R10 2.63154 -0.00155 0.00000 -0.00337 -0.00334 2.62819 R11 2.61864 -0.00043 0.00000 -0.00097 -0.00095 2.61769 R12 2.62332 -0.00037 0.00000 -0.00076 -0.00076 2.62257 R13 2.05130 -0.00016 0.00000 -0.00044 -0.00044 2.05085 R14 2.63107 -0.00033 0.00000 -0.00063 -0.00065 2.63043 R15 2.04690 -0.00065 0.00000 -0.00183 -0.00183 2.04507 R16 2.62551 -0.00110 0.00000 -0.00225 -0.00227 2.62324 R17 2.04614 -0.00021 0.00000 -0.00058 -0.00058 2.04556 R18 2.63632 -0.00072 0.00000 -0.00155 -0.00155 2.63476 R19 2.04574 -0.00013 0.00000 -0.00037 -0.00037 2.04537 R20 2.03711 -0.00094 0.00000 -0.00259 -0.00259 2.03453 A1 1.89055 0.00017 0.00000 0.00131 0.00131 1.89186 A2 1.92915 -0.00066 0.00000 -0.00513 -0.00513 1.92402 A3 1.93828 0.00036 0.00000 0.00297 0.00296 1.94124 A4 1.90960 -0.00006 0.00000 -0.00197 -0.00197 1.90763 A5 1.91155 0.00012 0.00000 0.00278 0.00278 1.91433 A6 1.88464 0.00008 0.00000 0.00001 0.00001 1.88466 A7 1.92798 0.00015 0.00000 0.00064 0.00059 1.92857 A8 2.27354 0.00094 0.00000 0.00380 0.00375 2.27729 A9 2.08162 -0.00109 0.00000 -0.00427 -0.00432 2.07730 A10 2.16118 0.00082 0.00000 0.00414 0.00400 2.16518 A11 1.85098 -0.00078 0.00000 -0.01319 -0.01322 1.83776 A12 1.82562 0.00006 0.00000 0.00990 0.00975 1.83537 A13 1.88694 -0.00046 0.00000 -0.01066 -0.01070 1.87624 A14 1.87967 0.00035 0.00000 0.01211 0.01198 1.89165 A15 1.83497 -0.00009 0.00000 -0.00286 -0.00278 1.83218 A16 1.99889 0.00020 0.00000 0.00128 0.00114 2.00004 A17 2.14812 -0.00020 0.00000 -0.00030 -0.00044 2.14768 A18 2.13512 0.00002 0.00000 0.00023 0.00016 2.13527 A19 2.07655 -0.00018 0.00000 -0.00096 -0.00095 2.07560 A20 2.11557 -0.00004 0.00000 -0.00027 -0.00032 2.11524 A21 2.09104 0.00022 0.00000 0.00133 0.00128 2.09233 A22 2.09181 0.00018 0.00000 0.00093 0.00093 2.09274 A23 2.08718 -0.00009 0.00000 -0.00047 -0.00048 2.08670 A24 2.10420 -0.00009 0.00000 -0.00045 -0.00046 2.10375 A25 2.09602 -0.00010 0.00000 -0.00021 -0.00024 2.09578 A26 2.09205 0.00019 0.00000 0.00097 0.00098 2.09303 A27 2.09510 -0.00009 0.00000 -0.00073 -0.00072 2.09438 A28 2.11227 -0.00020 0.00000 -0.00082 -0.00087 2.11140 A29 2.09815 -0.00001 0.00000 -0.00020 -0.00022 2.09793 A30 2.07271 0.00021 0.00000 0.00117 0.00115 2.07386 A31 2.05448 0.00029 0.00000 0.00108 0.00109 2.05557 A32 2.13329 -0.00013 0.00000 -0.00043 -0.00044 2.13285 A33 2.09540 -0.00016 0.00000 -0.00064 -0.00065 2.09476 D1 3.03107 0.00036 0.00000 0.01474 0.01476 3.04583 D2 -0.09941 0.00022 0.00000 -0.00522 -0.00524 -0.10465 D3 -1.16018 -0.00000 0.00000 0.01008 0.01011 -1.15007 D4 1.99252 -0.00015 0.00000 -0.00987 -0.00989 1.98263 D5 0.93124 -0.00011 0.00000 0.00866 0.00868 0.93992 D6 -2.19924 -0.00025 0.00000 -0.01129 -0.01132 -2.21056 D7 3.00740 -0.00082 0.00000 -0.05096 -0.05095 2.95644 D8 0.81509 -0.00003 0.00000 -0.02522 -0.02522 0.78987 D9 -1.11940 0.00035 0.00000 -0.02094 -0.02087 -1.14027 D10 -0.14392 -0.00068 0.00000 -0.03346 -0.03350 -0.17742 D11 -2.33623 0.00011 0.00000 -0.00771 -0.00777 -2.34399 D12 2.01247 0.00049 0.00000 -0.00344 -0.00342 2.00905 D13 -2.97203 0.00160 0.00000 0.19663 0.19666 -2.77538 D14 0.21812 0.00115 0.00000 0.16912 0.16915 0.38727 D15 -0.79541 0.00067 0.00000 0.16957 0.16960 -0.62582 D16 2.39474 0.00022 0.00000 0.14206 0.14209 2.53683 D17 1.17900 0.00051 0.00000 0.16701 0.16696 1.34596 D18 -1.91403 0.00006 0.00000 0.13951 0.13945 -1.77458 D19 -3.09264 -0.00067 0.00000 -0.03264 -0.03265 -3.12529 D20 0.04109 -0.00031 0.00000 -0.01811 -0.01812 0.02296 D21 0.00080 -0.00023 0.00000 -0.00538 -0.00538 -0.00459 D22 3.13452 0.00013 0.00000 0.00915 0.00914 -3.13952 D23 3.09973 0.00047 0.00000 0.02415 0.02413 3.12387 D24 -0.04716 0.00051 0.00000 0.02651 0.02650 -0.02066 D25 0.01043 -0.00003 0.00000 -0.00549 -0.00549 0.00493 D26 -3.13647 0.00002 0.00000 -0.00313 -0.00312 -3.13959 D27 -0.00413 0.00019 0.00000 0.00645 0.00645 0.00231 D28 3.13572 0.00025 0.00000 0.00933 0.00934 -3.13813 D29 -3.13797 -0.00017 0.00000 -0.00787 -0.00788 3.13734 D30 0.00188 -0.00011 0.00000 -0.00498 -0.00499 -0.00311 D31 -0.00401 0.00010 0.00000 0.00338 0.00338 -0.00062 D32 -3.13988 -0.00006 0.00000 -0.00250 -0.00250 3.14080 D33 3.13934 0.00004 0.00000 0.00047 0.00047 3.13981 D34 0.00347 -0.00012 0.00000 -0.00541 -0.00542 -0.00195 D35 0.01576 -0.00037 0.00000 -0.01472 -0.01471 0.00105 D36 -3.13796 -0.00005 0.00000 -0.00073 -0.00073 -3.13869 D37 -3.13156 -0.00020 0.00000 -0.00882 -0.00882 -3.14038 D38 -0.00210 0.00011 0.00000 0.00517 0.00516 0.00306 D39 -0.01864 0.00033 0.00000 0.01553 0.01553 -0.00311 D40 3.12814 0.00028 0.00000 0.01322 0.01321 3.14135 D41 3.13491 0.00001 0.00000 0.00175 0.00175 3.13665 D42 -0.00150 -0.00003 0.00000 -0.00056 -0.00057 -0.00207 Item Value Threshold Converged? Maximum Force 0.013583 0.000450 NO RMS Force 0.001956 0.000300 NO Maximum Displacement 0.346726 0.001800 NO RMS Displacement 0.102608 0.001200 NO Predicted change in Energy=-1.051775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025014 0.052658 -0.002772 2 6 0 0.004609 0.054450 1.488889 3 7 0 1.494571 -0.101868 2.072552 4 6 0 1.857015 0.090598 3.520504 5 6 0 3.201420 0.363528 3.749311 6 6 0 3.638202 0.537583 5.055038 7 6 0 2.734375 0.434969 6.108662 8 6 0 1.397750 0.159691 5.854417 9 6 0 0.937394 -0.019295 4.550581 10 1 0 -0.102531 -0.232439 4.371010 11 1 0 0.692729 0.082123 6.671996 12 1 0 3.074905 0.569955 7.127261 13 1 0 4.681543 0.753558 5.244670 14 1 0 3.905665 0.447538 2.927862 15 1 0 2.069622 0.544033 1.522390 16 1 0 1.798873 -1.039363 1.784380 17 8 0 -0.890335 0.156043 2.236458 18 1 0 -1.002382 0.061201 -0.360153 19 1 0 0.544839 0.940458 -0.375253 20 1 0 0.542486 -0.829034 -0.390515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491801 0.000000 3 N 2.547635 1.607820 0.000000 4 C 3.971289 2.749577 1.504983 0.000000 5 C 4.925883 3.927421 2.437508 1.390780 0.000000 6 C 6.234719 5.114082 3.728173 2.393161 1.387803 7 C 6.696001 5.379473 4.256230 2.754436 2.406195 8 C 6.016853 4.583640 3.792135 2.379674 2.779612 9 C 4.644420 3.201482 2.541239 1.385222 2.431954 10 H 4.384919 2.898345 2.801909 2.160448 3.414349 11 H 6.708148 5.228660 4.672440 3.359693 3.861969 12 H 7.772181 6.440785 5.338435 3.836892 3.386615 13 H 7.050544 6.038904 4.577213 3.374941 2.139857 14 H 4.878934 4.176530 2.616634 2.162313 1.085264 15 H 2.597689 2.122520 1.024963 2.059918 2.504541 16 H 2.744631 2.122057 1.026908 2.072274 2.792167 17 O 2.421302 1.170515 2.404404 3.033313 4.367405 18 H 1.087812 2.105476 3.489902 4.820426 5.886513 19 H 1.094143 2.133514 2.824921 4.197735 4.939868 20 H 1.093390 2.145230 2.738966 4.227265 5.062637 6 7 8 9 10 6 C 0.000000 7 C 1.391962 0.000000 8 C 2.408616 1.388158 0.000000 9 C 2.803382 2.421387 1.394257 0.000000 10 H 3.879937 3.393067 2.145952 1.076625 0.000000 11 H 3.390842 2.147129 1.082362 2.137884 2.454777 12 H 2.147663 1.082463 2.145063 3.399331 4.282156 13 H 1.082204 2.153937 3.392309 3.885578 4.962141 14 H 2.145816 3.389627 3.864870 3.414936 4.314010 15 H 3.865241 4.635481 4.400635 3.281650 3.665487 16 H 4.070269 4.663501 4.261905 3.071572 3.310154 17 O 5.347673 5.311336 4.280768 2.954066 2.308217 18 H 7.147464 7.479881 6.662673 5.280579 4.824920 19 H 6.262528 6.862269 6.336074 5.033792 4.931712 20 H 6.411329 6.974337 6.380300 5.022555 4.841910 11 12 13 14 15 11 H 0.000000 12 H 2.473865 0.000000 13 H 4.289373 2.481762 0.000000 14 H 4.947225 4.282535 2.462364 0.000000 15 H 5.350481 5.694370 4.552077 2.314242 0.000000 16 H 5.135181 5.724032 4.847469 2.820815 1.627601 17 O 4.710155 6.309866 6.360203 4.854341 3.069491 18 H 7.233599 8.540753 8.012515 5.920238 3.635148 19 H 7.100868 7.926299 6.980744 4.738004 2.466407 20 H 7.122629 8.055263 7.168800 4.894101 2.806539 16 17 18 19 20 16 H 0.000000 17 O 2.977450 0.000000 18 H 3.695577 2.600757 0.000000 19 H 3.186896 3.081568 1.779667 0.000000 20 H 2.520498 3.150292 1.783271 1.769559 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 -3.563299 -0.539559 -0.079791 2 6 0 -2.297320 0.248993 -0.048922 3 7 0 -1.042041 -0.712520 0.242374 4 6 0 0.395076 -0.284629 0.113632 5 6 0 1.298555 -1.330336 -0.042856 6 6 0 2.651031 -1.038390 -0.150434 7 6 0 3.081813 0.284198 -0.098023 8 6 0 2.160421 1.310246 0.060858 9 6 0 0.797144 1.039696 0.171461 10 1 0 0.095947 1.847355 0.294468 11 1 0 2.492931 2.339555 0.099176 12 1 0 4.136727 0.512166 -0.181169 13 1 0 3.362767 -1.843929 -0.275750 14 1 0 0.962734 -2.361359 -0.087746 15 1 0 -1.177262 -1.525711 -0.366712 16 1 0 -1.190415 -1.066721 1.194775 17 8 0 -2.111186 1.393849 -0.206292 18 1 0 -4.396451 0.152542 -0.180730 19 1 0 -3.559856 -1.227825 -0.930336 20 1 0 -3.683880 -1.130538 0.832189 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5510795 0.7465559 0.6259652 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 493.2749759141 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-1704971/384849/Gau-7949.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999986 0.004752 0.000202 0.002352 Ang= 0.61 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) = -440.718099249 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 -0.000111367 -0.001079218 0.000096348 2 6 0.000003006 0.002891829 0.000156243 3 7 0.001179837 -0.002814394 0.000484447 4 6 0.000090799 0.002558658 -0.002050417 5 6 -0.000579845 0.001583627 0.000164337 6 6 0.000211301 -0.000314963 0.000343397 7 6 0.000449104 0.000058207 -0.000270216 8 6 -0.000823080 -0.000200567 -0.000251850 9 6 0.000504807 -0.001497350 -0.000135386 10 1 -0.000786527 -0.000242142 -0.000505835 11 1 0.000028591 -0.000079611 0.000025263 12 1 -0.000015168 0.000115706 -0.000014405 13 1 0.000021648 -0.000026366 0.000036385 14 1 0.000086935 -0.000119374 0.000026069 15 1 0.000344503 -0.000614502 0.000620950 16 1 -0.001058584 -0.000253006 0.000164834 17 8 0.000381000 -0.000397082 0.001170674 18 1 0.000037837 0.000095008 -0.000074432 19 1 -0.000003864 0.000230922 0.000089348 20 1 0.000039065 0.000104619 -0.000075755 ------------------------------------------------------------------- Cartesian Forces: Max 0.002891829 RMS 0.000830961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004764164 RMS 0.000879232 Search for a local minimum. Step number 2 out of a maximum of 105 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= -1.45D-03 DEPred=-1.05D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 5.0454D-01 1.2575D+00 Trust test= 1.38D+00 RLast= 4.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00236 0.00612 0.00861 0.01550 Eigenvalues --- 0.02184 0.02197 0.02208 0.02212 0.02217 Eigenvalues --- 0.02224 0.02229 0.02311 0.03272 0.06005 Eigenvalues --- 0.07376 0.07597 0.11611 0.14200 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.21364 0.22001 0.22053 Eigenvalues --- 0.23318 0.23546 0.24283 0.25000 0.25162 Eigenvalues --- 0.31024 0.33150 0.34222 0.34294 0.35052 Eigenvalues --- 0.35339 0.35621 0.35662 0.35687 0.36232 Eigenvalues --- 0.41001 0.42615 0.42869 0.46692 0.47045 Eigenvalues --- 0.47295 0.47804 0.70498 1.21508 RFO step: Lambda=-1.88304538D-03 EMin= 6.63844722D-04 Quartic linear search produced a step of 0.85975. Iteration 1 RMS(Cart)= 0.11364744 RMS(Int)= 0.04816271 Iteration 2 RMS(Cart)= 0.10677479 RMS(Int)= 0.00476280 Iteration 3 RMS(Cart)= 0.00697913 RMS(Int)= 0.00016250 Iteration 4 RMS(Cart)= 0.00002983 RMS(Int)= 0.00016194 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81910 -0.00004 -0.00167 -0.00113 -0.00280 2.81630 R2 2.05567 -0.00001 -0.00021 -0.00016 -0.00037 2.05530 R3 2.06763 0.00015 -0.00070 0.00015 -0.00056 2.06707 R4 2.06621 -0.00004 -0.00333 -0.00211 -0.00544 2.06077 R5 3.03834 -0.00063 -0.00846 -0.00840 -0.01686 3.02148 R6 2.21195 0.00042 -0.00149 -0.00045 -0.00194 2.21001 R7 2.84401 -0.00249 -0.00671 -0.01388 -0.02059 2.82342 R8 1.93690 -0.00053 -0.02474 -0.01629 -0.04103 1.89587 R9 1.94058 -0.00013 -0.02861 -0.01738 -0.04598 1.89459 R10 2.62819 -0.00014 -0.00288 -0.00210 -0.00494 2.62325 R11 2.61769 -0.00034 -0.00082 -0.00142 -0.00222 2.61547 R12 2.62257 0.00023 -0.00065 0.00026 -0.00038 2.62219 R13 2.05085 0.00003 -0.00038 -0.00013 -0.00051 2.05034 R14 2.63043 0.00005 -0.00056 -0.00015 -0.00072 2.62970 R15 2.04507 0.00002 -0.00157 -0.00085 -0.00242 2.04265 R16 2.62324 0.00060 -0.00195 0.00045 -0.00153 2.62171 R17 2.04556 -0.00000 -0.00050 -0.00031 -0.00081 2.04475 R18 2.63476 -0.00045 -0.00133 -0.00206 -0.00340 2.63136 R19 2.04537 0.00001 -0.00032 -0.00017 -0.00048 2.04488 R20 2.03453 0.00089 -0.00223 0.00176 -0.00046 2.03406 A1 1.89186 0.00013 0.00112 0.00175 0.00284 1.89469 A2 1.92402 -0.00032 -0.00441 -0.00549 -0.00990 1.91412 A3 1.94124 0.00021 0.00255 0.00350 0.00603 1.94727 A4 1.90763 -0.00005 -0.00170 -0.00217 -0.00389 1.90374 A5 1.91433 -0.00002 0.00239 0.00214 0.00449 1.91881 A6 1.88466 0.00004 0.00001 0.00018 0.00021 1.88486 A7 1.92857 0.00071 0.00051 0.00398 0.00427 1.93284 A8 2.27729 0.00094 0.00322 0.00671 0.00971 2.28700 A9 2.07730 -0.00165 -0.00371 -0.01031 -0.01424 2.06306 A10 2.16518 -0.00476 0.00344 -0.02717 -0.02426 2.14092 A11 1.83776 0.00143 -0.01137 -0.00327 -0.01543 1.82232 A12 1.83537 0.00148 0.00838 0.01485 0.02325 1.85862 A13 1.87624 0.00098 -0.00920 -0.00503 -0.01501 1.86123 A14 1.89165 0.00163 0.01030 0.01817 0.02852 1.92016 A15 1.83218 -0.00023 -0.00239 0.00706 0.00495 1.83713 A16 2.00004 0.00280 0.00098 0.01440 0.01523 2.01526 A17 2.14768 -0.00340 -0.00038 -0.01736 -0.01790 2.12978 A18 2.13527 0.00060 0.00013 0.00281 0.00286 2.13813 A19 2.07560 -0.00038 -0.00082 -0.00250 -0.00332 2.07228 A20 2.11524 0.00025 -0.00028 0.00132 0.00099 2.11623 A21 2.09233 0.00013 0.00110 0.00120 0.00224 2.09456 A22 2.09274 -0.00014 0.00080 -0.00000 0.00078 2.09352 A23 2.08670 0.00010 -0.00041 0.00023 -0.00017 2.08653 A24 2.10375 0.00004 -0.00039 -0.00023 -0.00063 2.10312 A25 2.09578 0.00024 -0.00021 0.00148 0.00121 2.09699 A26 2.09303 -0.00013 0.00084 -0.00040 0.00046 2.09348 A27 2.09438 -0.00011 -0.00062 -0.00109 -0.00170 2.09268 A28 2.11140 -0.00030 -0.00074 -0.00211 -0.00295 2.10845 A29 2.09793 0.00013 -0.00019 0.00053 0.00031 2.09824 A30 2.07386 0.00017 0.00099 0.00158 0.00254 2.07639 A31 2.05557 -0.00002 0.00094 0.00032 0.00126 2.05683 A32 2.13285 -0.00036 -0.00038 -0.00300 -0.00339 2.12946 A33 2.09476 0.00038 -0.00055 0.00269 0.00213 2.09689 D1 3.04583 -0.00008 0.01269 -0.02665 -0.01405 3.03179 D2 -0.10465 0.00024 -0.00450 0.02591 0.02152 -0.08313 D3 -1.15007 -0.00024 0.00869 -0.03147 -0.02287 -1.17294 D4 1.98263 0.00008 -0.00850 0.02109 0.01270 1.99533 D5 0.93992 -0.00027 0.00746 -0.03259 -0.02525 0.91466 D6 -2.21056 0.00006 -0.00973 0.01996 0.01031 -2.20025 D7 2.95644 -0.00009 -0.04381 0.03315 -0.01058 2.94586 D8 0.78987 0.00081 -0.02168 0.06510 0.04305 0.83292 D9 -1.14027 -0.00008 -0.01795 0.05270 0.03469 -1.10558 D10 -0.17742 -0.00039 -0.02880 -0.01266 -0.04114 -0.21856 D11 -2.34399 0.00051 -0.00668 0.01929 0.01249 -2.33150 D12 2.00905 -0.00038 -0.00294 0.00690 0.00413 2.01318 D13 -2.77538 0.00115 0.16907 0.26053 0.42942 -2.34595 D14 0.38727 0.00135 0.14543 0.26804 0.41331 0.80058 D15 -0.62582 0.00034 0.14581 0.22844 0.37448 -0.25133 D16 2.53683 0.00054 0.12216 0.23595 0.35837 2.89520 D17 1.34596 0.00134 0.14354 0.24293 0.38638 1.73234 D18 -1.77458 0.00154 0.11989 0.25044 0.37027 -1.40431 D19 -3.12529 0.00029 -0.02807 0.00464 -0.02361 3.13428 D20 0.02296 0.00011 -0.01558 0.00123 -0.01450 0.00846 D21 -0.00459 0.00004 -0.00463 -0.00308 -0.00769 -0.01228 D22 -3.13952 -0.00015 0.00786 -0.00649 0.00142 -3.13810 D23 3.12387 -0.00017 0.02075 -0.00536 0.01525 3.13912 D24 -0.02066 -0.00011 0.02279 -0.00120 0.02147 0.00081 D25 0.00493 0.00003 -0.00472 0.00262 -0.00212 0.00282 D26 -3.13959 0.00009 -0.00269 0.00677 0.00410 -3.13549 D27 0.00231 -0.00010 0.00554 -0.00198 0.00353 0.00585 D28 -3.13813 -0.00006 0.00803 0.00091 0.00894 -3.12919 D29 3.13734 0.00008 -0.00677 0.00138 -0.00546 3.13187 D30 -0.00311 0.00012 -0.00429 0.00427 -0.00006 -0.00316 D31 -0.00062 0.00010 0.00291 0.00739 0.01032 0.00970 D32 3.14080 0.00008 -0.00215 0.00324 0.00110 -3.14128 D33 3.13981 0.00007 0.00040 0.00448 0.00487 -3.13851 D34 -0.00195 0.00004 -0.00466 0.00032 -0.00435 -0.00631 D35 0.00105 -0.00004 -0.01265 -0.00793 -0.02055 -0.01950 D36 -3.13869 -0.00009 -0.00063 -0.00618 -0.00682 3.13767 D37 -3.14038 -0.00002 -0.00758 -0.00378 -0.01134 3.13147 D38 0.00306 -0.00007 0.00444 -0.00202 0.00239 0.00545 D39 -0.00311 -0.00002 0.01335 0.00294 0.01627 0.01316 D40 3.14135 -0.00008 0.01136 -0.00111 0.01018 -3.13166 D41 3.13665 0.00003 0.00150 0.00120 0.00271 3.13936 D42 -0.00207 -0.00003 -0.00049 -0.00285 -0.00338 -0.00545 Item Value Threshold Converged? Maximum Force 0.004764 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.896064 0.001800 NO RMS Displacement 0.217497 0.001200 NO Predicted change in Energy=-2.444658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068872 0.110008 0.003495 2 6 0 0.072331 0.250786 1.487147 3 7 0 1.460299 -0.252939 2.100568 4 6 0 1.849280 -0.009347 3.522418 5 6 0 3.148055 0.440341 3.717266 6 6 0 3.578066 0.696847 5.011384 7 6 0 2.713931 0.495362 6.083375 8 6 0 1.426704 0.027482 5.862310 9 6 0 0.971738 -0.225069 4.570737 10 1 0 -0.032062 -0.579205 4.410850 11 1 0 0.754981 -0.133064 6.695356 12 1 0 3.049186 0.695670 7.092472 13 1 0 4.583087 1.058490 5.177341 14 1 0 3.818034 0.605706 2.880010 15 1 0 2.159320 0.188068 1.531886 16 1 0 1.526628 -1.230759 1.889324 17 8 0 -0.752482 0.630220 2.224312 18 1 0 -0.924627 0.354928 -0.365135 19 1 0 0.793365 0.803093 -0.433824 20 1 0 0.341057 -0.900228 -0.304004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490321 0.000000 3 N 2.542738 1.598900 0.000000 4 C 3.945494 2.714322 1.494089 0.000000 5 C 4.835554 3.803872 2.437800 1.388165 0.000000 6 C 6.143108 4.990931 3.722886 2.388395 1.387604 7 C 6.641519 5.306899 4.241969 2.749700 2.406234 8 C 6.014668 4.585438 3.772329 2.378028 2.781135 9 C 4.667670 3.247137 2.518175 1.384047 2.430543 10 H 4.462060 3.041023 2.769655 2.157196 3.410817 11 H 6.731332 5.266762 4.650153 3.358620 3.863239 12 H 7.712255 6.362331 5.323864 3.831724 3.386294 13 H 6.931554 5.883607 4.575826 3.369384 2.138514 14 H 4.751449 4.012023 2.627492 2.160317 1.084995 15 H 2.590762 2.088411 1.003253 2.024183 2.411872 16 H 2.734787 2.114640 1.002574 2.064691 2.960232 17 O 2.424308 1.169486 2.385725 2.977128 4.180809 18 H 1.087619 2.106116 3.483830 4.789607 5.767152 19 H 1.093849 2.124868 2.825447 4.174550 4.786200 20 H 1.090512 2.145990 2.730138 4.208315 5.083993 6 7 8 9 10 6 C 0.000000 7 C 1.391579 0.000000 8 C 2.408419 1.387348 0.000000 9 C 2.799472 2.417091 1.392457 0.000000 10 H 3.875819 3.390061 2.145415 1.076379 0.000000 11 H 3.390328 2.146375 1.082106 2.137628 2.457122 12 H 2.147241 1.082034 2.142947 3.394510 4.279076 13 H 1.080923 2.152151 3.390415 3.880378 4.956728 14 H 2.146775 3.390098 3.866123 3.413230 4.309376 15 H 3.791912 4.595440 4.394893 3.288715 3.698553 16 H 4.203726 4.688202 4.168665 2.917069 3.035149 17 O 5.150326 5.189083 4.283361 3.034826 2.600512 18 H 7.021262 7.405546 6.664612 5.319346 4.947657 19 H 6.116873 6.801262 6.375264 5.112198 5.105188 20 H 6.425125 6.955345 6.329511 4.961522 4.740477 11 12 13 14 15 11 H 0.000000 12 H 2.471412 0.000000 13 H 4.287023 2.480367 0.000000 14 H 4.948225 4.282996 2.463341 0.000000 15 H 5.360664 5.654170 4.463364 2.177887 0.000000 16 H 4.989821 5.753439 5.039212 3.099129 1.594093 17 O 4.779674 6.177051 6.113272 4.617376 3.025483 18 H 7.273909 8.457140 7.845315 5.752104 3.624537 19 H 7.190485 7.857825 6.775869 4.491000 2.471459 20 H 7.053433 8.036711 7.202537 4.949258 2.803741 16 17 18 19 20 16 H 0.000000 17 O 2.961385 0.000000 18 H 3.688583 2.609723 0.000000 19 H 3.173523 3.079807 1.776814 0.000000 20 H 2.515059 3.151266 1.783567 1.767128 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 -3.551110 -0.480886 -0.017306 2 6 0 -2.256549 0.244661 -0.154229 3 7 0 -1.056570 -0.618007 0.455963 4 6 0 0.379577 -0.263458 0.246020 5 6 0 1.210388 -1.319653 -0.102129 6 6 0 2.556569 -1.064964 -0.322068 7 6 0 3.050236 0.228897 -0.185282 8 6 0 2.201675 1.263257 0.181836 9 6 0 0.845490 1.031163 0.395919 10 1 0 0.195046 1.843288 0.671539 11 1 0 2.585044 2.269154 0.292076 12 1 0 4.099918 0.427516 -0.357080 13 1 0 3.213186 -1.875619 -0.605065 14 1 0 0.822694 -2.326450 -0.217317 15 1 0 -1.185814 -1.534458 0.068754 16 1 0 -1.246137 -0.716288 1.435534 17 8 0 -2.010616 1.299895 -0.594338 18 1 0 -4.353556 0.179227 -0.338626 19 1 0 -3.543662 -1.370587 -0.653610 20 1 0 -3.723452 -0.802993 1.010197 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4841601 0.7533899 0.6485241 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 495.1249163951 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= 2.58D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 0.017327 0.000156 0.009204 Ang= 2.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -440.720320967 A.U. after 14 cycles NFock= 14 Conv=0.48D-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 -0.000472052 0.003197470 0.000166408 2 6 -0.003948314 -0.002638513 0.000885818 3 7 -0.005573446 0.009013901 0.013255953 4 6 -0.001543497 0.004002289 -0.003470707 5 6 -0.000547740 0.002759298 0.000914781 6 6 0.000340148 0.000080074 0.000813363 7 6 0.002091320 -0.000574338 -0.000475115 8 6 -0.003172504 -0.000054831 -0.000221463 9 6 0.001690134 -0.002008517 0.000089345 10 1 -0.002909094 -0.000595894 -0.001095964 11 1 -0.000024535 -0.000133575 0.000186102 12 1 0.000167193 0.000251529 0.000195583 13 1 0.000900274 0.000065170 0.000274485 14 1 0.000354244 -0.000126921 -0.000068620 15 1 0.013968473 0.006185741 -0.010003151 16 1 -0.000886971 -0.020276125 -0.003354239 17 8 -0.001075867 0.002420610 0.002948274 18 1 -0.000132415 -0.000148133 -0.000089135 19 1 0.000350484 0.000200004 -0.000897800 20 1 0.000424166 -0.001619238 -0.000053920 ------------------------------------------------------------------- Cartesian Forces: Max 0.020276125 RMS 0.004418033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020423479 RMS 0.003450796 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.22D-03 DEPred=-2.44D-03 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-01 DXNew= 8.4853D-01 2.8905D+00 Trust test= 9.09D-01 RLast= 9.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.00235 0.00819 0.00863 0.01583 Eigenvalues --- 0.02184 0.02196 0.02210 0.02212 0.02217 Eigenvalues --- 0.02227 0.02232 0.02303 0.03552 0.05843 Eigenvalues --- 0.07346 0.07630 0.11401 0.14071 0.15654 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16010 0.16036 0.17065 0.22000 0.22020 Eigenvalues --- 0.23339 0.23508 0.24000 0.25003 0.25081 Eigenvalues --- 0.30951 0.33149 0.34221 0.34292 0.35052 Eigenvalues --- 0.35338 0.35620 0.35662 0.35687 0.36212 Eigenvalues --- 0.41010 0.42622 0.42852 0.46696 0.47106 Eigenvalues --- 0.47309 0.47804 1.08513 1.27033 RFO step: Lambda=-2.23697984D-03 EMin= 8.58401166D-04 Quartic linear search produced a step of 0.17416. Iteration 1 RMS(Cart)= 0.12380498 RMS(Int)= 0.01197404 Iteration 2 RMS(Cart)= 0.02574097 RMS(Int)= 0.00035993 Iteration 3 RMS(Cart)= 0.00035074 RMS(Int)= 0.00028203 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00028203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81630 0.00072 -0.00049 -0.00066 -0.00114 2.81516 R2 2.05530 0.00012 -0.00006 -0.00003 -0.00009 2.05521 R3 2.06707 0.00072 -0.00010 0.00064 0.00055 2.06762 R4 2.06077 0.00162 -0.00095 -0.00097 -0.00192 2.05885 R5 3.02148 0.00352 -0.00294 -0.00010 -0.00303 3.01845 R6 2.21001 0.00340 -0.00034 0.00011 -0.00023 2.20978 R7 2.82342 -0.00281 -0.00359 -0.01633 -0.01992 2.80350 R8 1.89587 0.01812 -0.00715 -0.00075 -0.00789 1.88798 R9 1.89459 0.02042 -0.00801 -0.00119 -0.00920 1.88539 R10 2.62325 0.00140 -0.00086 -0.00167 -0.00252 2.62073 R11 2.61547 0.00046 -0.00039 -0.00046 -0.00084 2.61463 R12 2.62219 0.00106 -0.00007 0.00086 0.00079 2.62298 R13 2.05034 0.00025 -0.00009 0.00002 -0.00007 2.05028 R14 2.62970 0.00038 -0.00013 -0.00012 -0.00025 2.62945 R15 2.04265 0.00090 -0.00042 -0.00023 -0.00065 2.04200 R16 2.62171 0.00269 -0.00027 0.00168 0.00140 2.62311 R17 2.04475 0.00028 -0.00014 -0.00009 -0.00023 2.04452 R18 2.63136 -0.00031 -0.00059 -0.00244 -0.00303 2.62833 R19 2.04488 0.00018 -0.00008 -0.00005 -0.00014 2.04475 R20 2.03406 0.00307 -0.00008 0.00350 0.00342 2.03748 A1 1.89469 0.00006 0.00049 0.00175 0.00223 1.89693 A2 1.91412 0.00118 -0.00172 0.00020 -0.00153 1.91259 A3 1.94727 -0.00090 0.00105 -0.00138 -0.00033 1.94694 A4 1.90374 -0.00026 -0.00068 -0.00215 -0.00283 1.90092 A5 1.91881 0.00008 0.00078 0.00210 0.00287 1.92168 A6 1.88486 -0.00015 0.00004 -0.00057 -0.00054 1.88433 A7 1.93284 0.00167 0.00074 0.00658 0.00595 1.93880 A8 2.28700 0.00051 0.00169 0.00691 0.00717 2.29417 A9 2.06306 -0.00216 -0.00248 -0.01121 -0.01503 2.04803 A10 2.14092 -0.01214 -0.00423 -0.04098 -0.04532 2.09560 A11 1.82232 0.00462 -0.00269 0.01110 0.00804 1.83036 A12 1.85862 0.00319 0.00405 0.00853 0.01269 1.87131 A13 1.86123 0.00319 -0.00261 0.00742 0.00445 1.86568 A14 1.92016 0.00335 0.00497 0.01333 0.01835 1.93851 A15 1.83713 -0.00093 0.00086 0.00650 0.00722 1.84435 A16 2.01526 0.00626 0.00265 0.02046 0.02306 2.03832 A17 2.12978 -0.00697 -0.00312 -0.02256 -0.02573 2.10405 A18 2.13813 0.00071 0.00050 0.00216 0.00263 2.14076 A19 2.07228 -0.00041 -0.00058 -0.00237 -0.00294 2.06934 A20 2.11623 0.00038 0.00017 0.00112 0.00129 2.11752 A21 2.09456 0.00003 0.00039 0.00130 0.00168 2.09624 A22 2.09352 -0.00043 0.00014 -0.00017 -0.00003 2.09348 A23 2.08653 0.00033 -0.00003 0.00064 0.00061 2.08714 A24 2.10312 0.00009 -0.00011 -0.00048 -0.00058 2.10254 A25 2.09699 0.00069 0.00021 0.00224 0.00243 2.09942 A26 2.09348 -0.00050 0.00008 -0.00084 -0.00076 2.09273 A27 2.09268 -0.00019 -0.00030 -0.00138 -0.00167 2.09101 A28 2.10845 -0.00065 -0.00051 -0.00336 -0.00389 2.10457 A29 2.09824 0.00026 0.00005 0.00057 0.00062 2.09886 A30 2.07639 0.00039 0.00044 0.00276 0.00320 2.07959 A31 2.05683 0.00009 0.00022 0.00153 0.00176 2.05858 A32 2.12946 -0.00067 -0.00059 -0.00369 -0.00428 2.12518 A33 2.09689 0.00058 0.00037 0.00216 0.00253 2.09942 D1 3.03179 0.00013 -0.00245 0.05423 0.05205 3.08384 D2 -0.08313 -0.00075 0.00375 -0.05273 -0.04924 -0.13237 D3 -1.17294 0.00053 -0.00398 0.05278 0.04907 -1.12387 D4 1.99533 -0.00034 0.00221 -0.05417 -0.05223 1.94310 D5 0.91466 0.00055 -0.00440 0.05132 0.04718 0.96185 D6 -2.20025 -0.00032 0.00180 -0.05563 -0.05411 -2.25437 D7 2.94586 0.00059 -0.00184 -0.04649 -0.04792 2.89794 D8 0.83292 0.00037 0.00750 -0.03857 -0.03076 0.80216 D9 -1.10558 -0.00176 0.00604 -0.05375 -0.04738 -1.15296 D10 -0.21856 0.00137 -0.00717 0.04532 0.03786 -0.18070 D11 -2.33150 0.00116 0.00218 0.05324 0.05502 -2.27648 D12 2.01318 -0.00097 0.00072 0.03806 0.03841 2.05159 D13 -2.34595 -0.00033 0.07479 0.17257 0.24721 -2.09874 D14 0.80058 -0.00002 0.07198 0.15877 0.23064 1.03122 D15 -0.25133 0.00030 0.06522 0.16541 0.23067 -0.02066 D16 2.89520 0.00061 0.06242 0.15161 0.21410 3.10930 D17 1.73234 0.00253 0.06729 0.18341 0.25077 1.98311 D18 -1.40431 0.00283 0.06449 0.16961 0.23420 -1.17011 D19 3.13428 0.00080 -0.00411 -0.00696 -0.01133 3.12295 D20 0.00846 0.00019 -0.00253 -0.01038 -0.01312 -0.00466 D21 -0.01228 0.00048 -0.00134 0.00684 0.00553 -0.00675 D22 -3.13810 -0.00014 0.00025 0.00342 0.00375 -3.13436 D23 3.13912 -0.00046 0.00266 0.00717 0.00960 -3.13447 D24 0.00081 -0.00058 0.00374 0.00583 0.00938 0.01019 D25 0.00282 -0.00015 -0.00037 -0.00765 -0.00802 -0.00521 D26 -3.13549 -0.00027 0.00071 -0.00899 -0.00824 3.13945 D27 0.00585 -0.00032 0.00062 -0.00258 -0.00201 0.00384 D28 -3.12919 -0.00043 0.00156 -0.00302 -0.00146 -3.13065 D29 3.13187 0.00028 -0.00095 0.00080 -0.00025 3.13163 D30 -0.00316 0.00018 -0.00001 0.00035 0.00029 -0.00287 D31 0.00970 -0.00015 0.00180 -0.00053 0.00129 0.01099 D32 -3.14128 0.00012 0.00019 0.00118 0.00140 -3.13988 D33 -3.13851 -0.00004 0.00085 -0.00008 0.00075 -3.13776 D34 -0.00631 0.00023 -0.00076 0.00164 0.00086 -0.00545 D35 -0.01950 0.00048 -0.00358 -0.00033 -0.00389 -0.02339 D36 3.13767 0.00011 -0.00119 0.00176 0.00055 3.13822 D37 3.13147 0.00021 -0.00197 -0.00205 -0.00400 3.12747 D38 0.00545 -0.00016 0.00042 0.00004 0.00043 0.00589 D39 0.01316 -0.00034 0.00283 0.00428 0.00707 0.02022 D40 -3.13166 -0.00022 0.00177 0.00558 0.00726 -3.12439 D41 3.13936 0.00003 0.00047 0.00219 0.00266 -3.14117 D42 -0.00545 0.00015 -0.00059 0.00349 0.00285 -0.00260 Item Value Threshold Converged? Maximum Force 0.020423 0.000450 NO RMS Force 0.003451 0.000300 NO Maximum Displacement 0.483796 0.001800 NO RMS Displacement 0.143458 0.001200 NO Predicted change in Energy=-1.672154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091391 0.157482 0.026146 2 6 0 0.136439 0.313380 1.506997 3 7 0 1.445322 -0.369214 2.117111 4 6 0 1.855433 -0.075254 3.512213 5 6 0 3.109053 0.490849 3.689041 6 6 0 3.521064 0.801867 4.977499 7 6 0 2.683050 0.540011 6.056983 8 6 0 1.440253 -0.043632 5.852996 9 6 0 1.004132 -0.348861 4.568043 10 1 0 0.031388 -0.787582 4.413821 11 1 0 0.790295 -0.249894 6.693118 12 1 0 3.004258 0.784186 7.060843 13 1 0 4.490576 1.252880 5.133320 14 1 0 3.756614 0.702435 2.844628 15 1 0 2.191538 -0.067291 1.525368 16 1 0 1.363105 -1.352129 1.966990 17 8 0 -0.565074 0.886233 2.246684 18 1 0 -0.840064 0.582413 -0.340777 19 1 0 0.929439 0.697114 -0.425087 20 1 0 0.167551 -0.888607 -0.268649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489716 0.000000 3 N 2.546109 1.597294 0.000000 4 C 3.913907 2.669619 1.483548 0.000000 5 C 4.757543 3.691781 2.445133 1.386832 0.000000 6 C 6.057540 4.872237 3.723165 2.385526 1.388024 7 C 6.575257 5.219095 4.228622 2.745788 2.406458 8 C 5.984317 4.551384 3.750048 2.377527 2.784468 9 C 4.660290 3.249839 2.490407 1.383601 2.430730 10 H 4.488701 3.110110 2.729307 2.155794 3.410530 11 H 6.715872 5.257438 4.624190 3.359043 3.866499 12 H 7.639667 6.268273 5.310470 3.827690 3.386159 13 H 6.829052 5.743813 4.582824 3.366884 2.138981 14 H 4.655606 3.878954 2.649487 2.159852 1.084960 15 H 2.590136 2.090139 0.999077 2.015088 2.415540 16 H 2.768223 2.119015 0.997707 2.064100 3.067631 17 O 2.427512 1.169366 2.373737 2.895665 3.966854 18 H 1.087569 2.107179 3.488523 4.748027 5.642990 19 H 1.094138 2.123452 2.804631 4.117808 4.660398 20 H 1.089498 2.144449 2.755779 4.219646 5.120415 6 7 8 9 10 6 C 0.000000 7 C 1.391445 0.000000 8 C 2.410630 1.388090 0.000000 9 C 2.797638 2.413670 1.390852 0.000000 10 H 3.875812 3.390249 2.146994 1.078189 0.000000 11 H 3.392145 2.147356 1.082033 2.138098 2.461755 12 H 2.146560 1.081911 2.142496 3.390922 4.279618 13 H 1.080577 2.151392 3.391659 3.878197 4.956362 14 H 2.148142 3.390892 3.869421 3.413435 4.308112 15 H 3.800038 4.598470 4.392419 3.278274 3.678073 16 H 4.284816 4.695794 4.101116 2.810851 2.842387 17 O 4.915383 5.018820 4.229831 3.062118 2.802483 18 H 6.881254 7.303797 6.629826 5.325865 5.024194 19 H 5.992948 6.716923 6.342235 5.102057 5.140608 20 H 6.451808 6.955739 6.309381 4.938095 4.685539 11 12 13 14 15 11 H 0.000000 12 H 2.471067 0.000000 13 H 4.287585 2.478742 0.000000 14 H 4.951450 4.283596 2.465726 0.000000 15 H 5.357467 5.659241 4.477247 2.186867 0.000000 16 H 4.886647 5.762340 5.156820 3.274196 1.591269 17 O 4.785246 5.993886 5.833240 4.366727 3.004732 18 H 7.268183 8.342871 7.670136 5.593805 3.618732 19 H 7.182271 7.768629 6.624685 4.322496 2.445707 20 H 7.018687 8.035334 7.242637 5.010517 2.826585 16 17 18 19 20 16 H 0.000000 17 O 2.967553 0.000000 18 H 3.731246 2.619710 0.000000 19 H 3.179543 3.067197 1.775220 0.000000 20 H 2.577264 3.164443 1.784485 1.766199 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 -3.536061 -0.403217 -0.009892 2 6 0 -2.209975 0.252324 -0.186009 3 7 0 -1.070053 -0.533882 0.610111 4 6 0 0.359772 -0.250955 0.333585 5 6 0 1.132528 -1.313328 -0.110842 6 6 0 2.470211 -1.084747 -0.402331 7 6 0 3.008430 0.188303 -0.241755 8 6 0 2.216461 1.229859 0.221644 9 6 0 0.870505 1.023458 0.504967 10 1 0 0.255974 1.839603 0.849569 11 1 0 2.636329 2.218906 0.349289 12 1 0 4.050797 0.366044 -0.470686 13 1 0 3.084988 -1.898455 -0.759506 14 1 0 0.707916 -2.302836 -0.243944 15 1 0 -1.222871 -1.496896 0.392382 16 1 0 -1.272237 -0.442088 1.582795 17 8 0 -1.878250 1.165359 -0.836964 18 1 0 -4.290175 0.194192 -0.517062 19 1 0 -3.514115 -1.401303 -0.457643 20 1 0 -3.791455 -0.513050 1.043539 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4231200 0.7647950 0.6759945 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 497.2257541544 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= 2.53D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999731 0.021615 0.001275 0.008321 Ang= 2.66 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -440.722033754 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0038 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 -0.002006475 0.000944844 0.000594180 2 6 0.000115448 0.007381170 -0.000886476 3 7 -0.004908846 0.012072633 0.014382667 4 6 -0.002726160 0.002832951 -0.002017908 5 6 -0.000539728 0.002259124 0.000431641 6 6 -0.000101242 0.000260451 0.000836422 7 6 0.002292118 -0.000478920 -0.000290366 8 6 -0.003346486 0.000008533 0.000039796 9 6 0.002006211 -0.001511963 0.001095417 10 1 -0.002521264 -0.000826765 -0.000789005 11 1 0.000032577 -0.000115623 0.000251747 12 1 0.000257284 0.000208729 0.000278521 13 1 0.001087217 0.000205385 0.000288808 14 1 0.000314046 -0.000185261 -0.000150934 15 1 0.017005667 0.004309684 -0.013421754 16 1 -0.003385745 -0.024476421 -0.002139414 17 8 -0.003661426 -0.000300982 0.002508037 18 1 -0.000403315 -0.000495471 -0.000117365 19 1 0.000478359 0.000145547 -0.000146999 20 1 0.000011760 -0.002237646 -0.000747015 ------------------------------------------------------------------- Cartesian Forces: Max 0.024476421 RMS 0.005205619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024714205 RMS 0.003788104 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.71D-03 DEPred=-1.67D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-01 DXNew= 1.4270D+00 1.8091D+00 Trust test= 1.02D+00 RLast= 6.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00122 0.00236 0.00860 0.01540 0.01836 Eigenvalues --- 0.02184 0.02198 0.02210 0.02216 0.02221 Eigenvalues --- 0.02227 0.02238 0.02293 0.03748 0.05691 Eigenvalues --- 0.07339 0.07633 0.11009 0.11789 0.14061 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16010 0.16056 0.16202 0.21998 0.22029 Eigenvalues --- 0.23221 0.23600 0.24432 0.24969 0.25038 Eigenvalues --- 0.30946 0.33153 0.34230 0.34293 0.35052 Eigenvalues --- 0.35338 0.35620 0.35662 0.35687 0.36209 Eigenvalues --- 0.41008 0.42637 0.42847 0.46606 0.47092 Eigenvalues --- 0.47301 0.47826 0.52758 1.20844 RFO step: Lambda=-4.97368419D-03 EMin= 1.22319535D-03 Quartic linear search produced a step of 0.46527. Iteration 1 RMS(Cart)= 0.13235126 RMS(Int)= 0.00882134 Iteration 2 RMS(Cart)= 0.01512203 RMS(Int)= 0.00045512 Iteration 3 RMS(Cart)= 0.00014245 RMS(Int)= 0.00044985 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00044985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81516 0.00064 -0.00053 -0.00013 -0.00066 2.81450 R2 2.05521 0.00019 -0.00004 0.00041 0.00037 2.05558 R3 2.06762 0.00050 0.00025 0.00157 0.00183 2.06945 R4 2.05885 0.00235 -0.00089 0.00353 0.00264 2.06149 R5 3.01845 0.00634 -0.00141 0.02553 0.02412 3.04257 R6 2.20978 0.00364 -0.00010 0.00200 0.00189 2.21167 R7 2.80350 -0.00040 -0.00927 -0.02416 -0.03343 2.77007 R8 1.88798 0.02195 -0.00367 0.03812 0.03445 1.92243 R9 1.88539 0.02471 -0.00428 0.04190 0.03762 1.92302 R10 2.62073 0.00140 -0.00117 -0.00127 -0.00243 2.61831 R11 2.61463 0.00147 -0.00039 0.00271 0.00233 2.61696 R12 2.62298 0.00123 0.00037 0.00314 0.00351 2.62649 R13 2.05028 0.00027 -0.00003 0.00049 0.00046 2.05074 R14 2.62945 0.00029 -0.00012 -0.00012 -0.00025 2.62920 R15 2.04200 0.00110 -0.00030 0.00173 0.00142 2.04342 R16 2.62311 0.00267 0.00065 0.00601 0.00664 2.62975 R17 2.04452 0.00038 -0.00011 0.00065 0.00054 2.04505 R18 2.62833 0.00015 -0.00141 -0.00347 -0.00488 2.62345 R19 2.04475 0.00020 -0.00006 0.00026 0.00019 2.04494 R20 2.03748 0.00272 0.00159 0.00954 0.01113 2.04861 A1 1.89693 0.00017 0.00104 0.00391 0.00495 1.90188 A2 1.91259 -0.00002 -0.00071 -0.00106 -0.00178 1.91082 A3 1.94694 0.00004 -0.00015 -0.00151 -0.00167 1.94527 A4 1.90092 0.00023 -0.00131 -0.00022 -0.00154 1.89938 A5 1.92168 -0.00038 0.00133 0.00001 0.00134 1.92303 A6 1.88433 -0.00003 -0.00025 -0.00117 -0.00142 1.88290 A7 1.93880 0.00130 0.00277 0.01409 0.01575 1.95455 A8 2.29417 -0.00076 0.00334 0.00735 0.00958 2.30375 A9 2.04803 -0.00042 -0.00699 -0.01510 -0.02322 2.02481 A10 2.09560 -0.00952 -0.02109 -0.08620 -0.10759 1.98801 A11 1.83036 0.00336 0.00374 0.03755 0.04220 1.87256 A12 1.87131 0.00311 0.00591 0.01052 0.01470 1.88601 A13 1.86568 0.00346 0.00207 0.03791 0.04085 1.90652 A14 1.93851 0.00150 0.00854 0.00558 0.01232 1.95083 A15 1.84435 -0.00101 0.00336 0.00700 0.00923 1.85358 A16 2.03832 0.00366 0.01073 0.03683 0.04734 2.08565 A17 2.10405 -0.00363 -0.01197 -0.03804 -0.05015 2.05390 A18 2.14076 -0.00003 0.00122 0.00096 0.00205 2.14281 A19 2.06934 -0.00002 -0.00137 -0.00272 -0.00410 2.06524 A20 2.11752 0.00007 0.00060 0.00082 0.00138 2.11890 A21 2.09624 -0.00004 0.00078 0.00206 0.00280 2.09905 A22 2.09348 -0.00018 -0.00002 -0.00015 -0.00020 2.09329 A23 2.08714 0.00020 0.00029 0.00147 0.00176 2.08890 A24 2.10254 -0.00002 -0.00027 -0.00127 -0.00154 2.10100 A25 2.09942 0.00049 0.00113 0.00440 0.00549 2.10490 A26 2.09273 -0.00044 -0.00035 -0.00247 -0.00281 2.08991 A27 2.09101 -0.00005 -0.00078 -0.00186 -0.00264 2.08837 A28 2.10457 -0.00059 -0.00181 -0.00721 -0.00903 2.09554 A29 2.09886 0.00016 0.00029 0.00077 0.00106 2.09991 A30 2.07959 0.00044 0.00149 0.00656 0.00805 2.08764 A31 2.05858 0.00033 0.00082 0.00499 0.00581 2.06440 A32 2.12518 -0.00055 -0.00199 -0.00732 -0.00933 2.11586 A33 2.09942 0.00022 0.00118 0.00235 0.00351 2.10293 D1 3.08384 -0.00133 0.02422 -0.05976 -0.03565 3.04819 D2 -0.13237 0.00064 -0.02291 0.04742 0.02462 -0.10775 D3 -1.12387 -0.00096 0.02283 -0.05833 -0.03561 -1.15949 D4 1.94310 0.00101 -0.02430 0.04885 0.02466 1.96776 D5 0.96185 -0.00099 0.02195 -0.06144 -0.03960 0.92225 D6 -2.25437 0.00099 -0.02518 0.04574 0.02068 -2.23369 D7 2.89794 0.00235 -0.02230 0.07503 0.05192 2.94986 D8 0.80216 0.00112 -0.01431 0.04936 0.03545 0.83760 D9 -1.15296 -0.00050 -0.02204 0.02057 -0.00146 -1.15442 D10 -0.18070 0.00072 0.01762 -0.01625 0.00083 -0.17987 D11 -2.27648 -0.00051 0.02560 -0.04191 -0.01564 -2.29213 D12 2.05159 -0.00214 0.01787 -0.07070 -0.05256 1.99903 D13 -2.09874 -0.00054 0.11502 0.06980 0.18541 -1.91333 D14 1.03122 -0.00024 0.10731 0.04657 0.15454 1.18576 D15 -0.02066 0.00046 0.10732 0.09377 0.20055 0.17989 D16 3.10930 0.00076 0.09961 0.07054 0.16968 -3.00421 D17 1.98311 0.00198 0.11667 0.12636 0.24289 2.22600 D18 -1.17011 0.00228 0.10897 0.10313 0.21201 -0.95810 D19 3.12295 0.00070 -0.00527 -0.00620 -0.01239 3.11057 D20 -0.00466 0.00011 -0.00610 -0.01879 -0.02564 -0.03030 D21 -0.00675 0.00042 0.00257 0.01784 0.02049 0.01374 D22 -3.13436 -0.00017 0.00174 0.00524 0.00723 -3.12713 D23 -3.13447 -0.00041 0.00446 0.01116 0.01472 -3.11975 D24 0.01019 -0.00053 0.00437 0.00409 0.00776 0.01795 D25 -0.00521 -0.00007 -0.00373 -0.01326 -0.01694 -0.02215 D26 3.13945 -0.00019 -0.00383 -0.02032 -0.02391 3.11554 D27 0.00384 -0.00028 -0.00093 -0.00585 -0.00697 -0.00313 D28 -3.13065 -0.00045 -0.00068 -0.01308 -0.01378 3.13875 D29 3.13163 0.00031 -0.00011 0.00658 0.00612 3.13775 D30 -0.00287 0.00013 0.00014 -0.00065 -0.00069 -0.00356 D31 0.01099 -0.00021 0.00060 -0.01004 -0.00936 0.00163 D32 -3.13988 0.00005 0.00065 -0.00112 -0.00038 -3.14026 D33 -3.13776 -0.00004 0.00035 -0.00273 -0.00249 -3.14025 D34 -0.00545 0.00022 0.00040 0.00618 0.00649 0.00104 D35 -0.02339 0.00058 -0.00181 0.01486 0.01314 -0.01025 D36 3.13822 0.00010 0.00026 0.00768 0.00787 -3.13710 D37 3.12747 0.00033 -0.00186 0.00596 0.00417 3.13164 D38 0.00589 -0.00016 0.00020 -0.00122 -0.00110 0.00479 D39 0.02022 -0.00045 0.00329 -0.00339 -0.00027 0.01995 D40 -3.12439 -0.00033 0.00338 0.00355 0.00662 -3.11777 D41 -3.14117 0.00003 0.00124 0.00365 0.00488 -3.13628 D42 -0.00260 0.00015 0.00133 0.01059 0.01177 0.00918 Item Value Threshold Converged? Maximum Force 0.024714 0.000450 NO RMS Force 0.003788 0.000300 NO Maximum Displacement 0.523274 0.001800 NO RMS Displacement 0.137584 0.001200 NO Predicted change in Energy=-3.039098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051827 0.197976 0.094521 2 6 0 0.265625 0.392942 1.555511 3 7 0 1.508926 -0.470969 2.103370 4 6 0 1.918309 -0.123780 3.467409 5 6 0 3.121322 0.532285 3.672548 6 6 0 3.468001 0.883203 4.971946 7 6 0 2.612308 0.577360 6.025508 8 6 0 1.408507 -0.080694 5.792295 9 6 0 1.044999 -0.427916 4.498233 10 1 0 0.098807 -0.920950 4.306243 11 1 0 0.744509 -0.312608 6.614692 12 1 0 2.884782 0.853151 7.035877 13 1 0 4.403112 1.393532 5.157435 14 1 0 3.783073 0.771395 2.846366 15 1 0 2.288811 -0.314228 1.469237 16 1 0 1.269213 -1.456470 2.020490 17 8 0 -0.288169 1.054229 2.346567 18 1 0 -0.851574 0.725163 -0.204096 19 1 0 0.901831 0.612697 -0.457528 20 1 0 -0.028455 -0.859930 -0.159336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489367 0.000000 3 N 2.570234 1.610059 0.000000 4 C 3.868288 2.579480 1.465857 0.000000 5 C 4.726081 3.557565 2.463465 1.385549 0.000000 6 C 5.994086 4.708248 3.728335 2.383106 1.389879 7 C 6.471214 5.051911 4.207091 2.741734 2.407810 8 C 5.863691 4.413711 3.710871 2.380515 2.793350 9 C 4.557501 3.152910 2.439765 1.384835 2.432049 10 H 4.358074 3.052976 2.653972 2.156318 3.413072 11 H 6.576712 5.130540 4.578367 3.364351 3.875473 12 H 7.525777 6.091485 5.289225 3.823929 3.386870 13 H 6.782046 5.576185 4.602173 3.366404 2.142340 14 H 4.671580 3.765896 2.695784 2.159717 1.085203 15 H 2.675125 2.144951 1.017306 2.041135 2.502846 16 H 2.815773 2.154929 1.017616 2.071463 3.180370 17 O 2.433204 1.170367 2.369584 2.740901 3.695305 18 H 1.087764 2.110621 3.510996 4.676847 5.554230 19 H 1.095106 2.122588 2.846243 4.120771 4.689365 20 H 1.090895 2.144031 2.763090 4.181516 5.151960 6 7 8 9 10 6 C 0.000000 7 C 1.391311 0.000000 8 C 2.417352 1.391604 0.000000 9 C 2.795421 2.408237 1.388271 0.000000 10 H 3.879381 3.393891 2.151672 1.084077 0.000000 11 H 3.397939 2.151244 1.082134 2.140792 2.473045 12 H 2.144962 1.082196 2.144284 3.386085 4.284857 13 H 1.081330 2.150969 3.397654 3.876745 4.960686 14 H 2.151711 3.393418 3.878546 3.415269 4.309187 15 H 3.885009 4.653943 4.417952 3.276402 3.634946 16 H 4.361173 4.688341 4.017297 2.692101 2.623223 17 O 4.585922 4.709010 4.004972 2.933216 2.809165 18 H 6.743524 7.129396 6.458643 5.199853 4.894493 19 H 6.011455 6.704979 6.308550 5.065861 5.068573 20 H 6.449323 6.876898 6.172031 4.799155 4.467808 11 12 13 14 15 11 H 0.000000 12 H 2.473289 0.000000 13 H 4.291840 2.475052 0.000000 14 H 4.960667 4.285512 2.472356 0.000000 15 H 5.372204 5.718866 4.581432 2.303883 0.000000 16 H 4.763448 5.753132 5.271078 3.459038 1.627322 17 O 4.599082 5.665481 5.479437 4.111546 3.046836 18 H 7.079571 8.148248 7.536874 5.548640 3.707073 19 H 7.134231 7.755065 6.663069 4.386623 2.548593 20 H 6.839919 7.949383 7.279075 5.120860 2.884400 16 17 18 19 20 16 H 0.000000 17 O 2.972436 0.000000 18 H 3.769090 2.632792 0.000000 19 H 3.249153 3.077987 1.775192 0.000000 20 H 2.606040 3.164017 1.786630 1.767195 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 -3.516131 -0.252390 -0.044324 2 6 0 -2.117244 0.214693 -0.252084 3 7 0 -1.083439 -0.517283 0.741771 4 6 0 0.325295 -0.285238 0.409571 5 6 0 1.086306 -1.324920 -0.100005 6 6 0 2.408846 -1.068321 -0.441776 7 6 0 2.934624 0.208592 -0.272077 8 6 0 2.148330 1.236173 0.240154 9 6 0 0.822826 0.996369 0.576054 10 1 0 0.197894 1.797091 0.954902 11 1 0 2.560798 2.228627 0.366332 12 1 0 3.964431 0.405210 -0.540378 13 1 0 3.023443 -1.864432 -0.838956 14 1 0 0.669679 -2.318031 -0.233492 15 1 0 -1.277915 -1.514916 0.699121 16 1 0 -1.299986 -0.226171 1.692510 17 8 0 -1.652425 0.987808 -0.997735 18 1 0 -4.182515 0.337820 -0.669477 19 1 0 -3.597041 -1.304659 -0.336626 20 1 0 -3.812419 -0.171775 1.002465 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3687338 0.7941786 0.7180756 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 501.0035668247 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= 2.53D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999790 0.019071 0.005395 0.005232 Ang= 2.35 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) = -440.724470153 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 0.000364544 0.002602159 0.000503141 2 6 -0.004215032 0.002474420 -0.002750459 3 7 0.003413097 0.005977976 -0.000197232 4 6 -0.001811364 -0.001498450 0.004570948 5 6 0.000153064 0.000488278 -0.001104453 6 6 -0.000867543 -0.000311552 0.000418028 7 6 0.000748843 -0.000038671 0.000480901 8 6 -0.000545211 0.000660449 0.000233932 9 6 0.001018792 -0.002185648 0.003250660 10 1 0.000750903 -0.000027862 0.000489541 11 1 0.000093475 0.000006455 0.000093956 12 1 0.000240478 0.000035493 0.000195983 13 1 0.000467220 0.000190533 0.000032339 14 1 0.000004408 -0.000293262 -0.000012366 15 1 0.004286096 -0.000646518 -0.004192116 16 1 -0.002121011 -0.005969868 0.000554846 17 8 -0.001481990 0.000621509 -0.002678179 18 1 -0.000420360 -0.000374769 0.000200010 19 1 0.000075941 -0.000343893 -0.000107335 20 1 -0.000154348 -0.001366778 0.000017853 ------------------------------------------------------------------- Cartesian Forces: Max 0.005977976 RMS 0.001928450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008614168 RMS 0.002137056 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.44D-03 DEPred=-3.04D-03 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 5.23D-01 DXNew= 2.4000D+00 1.5682D+00 Trust test= 8.02D-01 RLast= 5.23D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00236 0.00860 0.01595 0.01908 Eigenvalues --- 0.02184 0.02198 0.02211 0.02216 0.02222 Eigenvalues --- 0.02228 0.02236 0.02289 0.04201 0.06156 Eigenvalues --- 0.07348 0.07618 0.10068 0.13463 0.15889 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16010 0.16130 0.18460 0.21997 0.22027 Eigenvalues --- 0.23224 0.23607 0.24946 0.25001 0.25319 Eigenvalues --- 0.31288 0.33157 0.34187 0.34293 0.35051 Eigenvalues --- 0.35339 0.35613 0.35660 0.35687 0.36227 Eigenvalues --- 0.39109 0.41028 0.42671 0.42986 0.46775 Eigenvalues --- 0.47223 0.47336 0.48089 1.20868 RFO step: Lambda=-2.52049645D-03 EMin= 1.20658447D-03 Quartic linear search produced a step of -0.07968. Iteration 1 RMS(Cart)= 0.10482698 RMS(Int)= 0.00378047 Iteration 2 RMS(Cart)= 0.00498243 RMS(Int)= 0.00009776 Iteration 3 RMS(Cart)= 0.00001367 RMS(Int)= 0.00009742 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81450 -0.00065 0.00005 -0.00169 -0.00164 2.81286 R2 2.05558 0.00011 -0.00003 0.00039 0.00036 2.05594 R3 2.06945 -0.00002 -0.00015 0.00021 0.00007 2.06952 R4 2.06149 0.00133 -0.00021 0.00406 0.00385 2.06534 R5 3.04257 0.00808 -0.00192 0.03747 0.03555 3.07812 R6 2.21167 -0.00076 -0.00015 -0.00017 -0.00032 2.21135 R7 2.77007 0.00741 0.00266 0.01495 0.01761 2.78768 R8 1.92243 0.00580 -0.00275 0.02265 0.01991 1.94234 R9 1.92302 0.00624 -0.00300 0.02404 0.02104 1.94405 R10 2.61831 0.00040 0.00019 0.00030 0.00050 2.61881 R11 2.61696 0.00283 -0.00019 0.00613 0.00595 2.62291 R12 2.62649 0.00056 -0.00028 0.00152 0.00125 2.62774 R13 2.05074 -0.00005 -0.00004 -0.00004 -0.00007 2.05066 R14 2.62920 -0.00040 0.00002 -0.00101 -0.00099 2.62820 R15 2.04342 0.00050 -0.00011 0.00154 0.00143 2.04484 R16 2.62975 0.00029 -0.00053 0.00159 0.00105 2.63080 R17 2.04505 0.00025 -0.00004 0.00075 0.00071 2.04576 R18 2.62345 0.00096 0.00039 0.00110 0.00149 2.62494 R19 2.04494 0.00001 -0.00002 0.00008 0.00006 2.04500 R20 2.04861 -0.00073 -0.00089 -0.00001 -0.00090 2.04771 A1 1.90188 -0.00011 -0.00039 0.00038 -0.00002 1.90186 A2 1.91082 0.00048 0.00014 0.00460 0.00474 1.91555 A3 1.94527 -0.00067 0.00013 -0.00617 -0.00604 1.93923 A4 1.89938 0.00033 0.00012 0.00402 0.00413 1.90351 A5 1.92303 -0.00000 -0.00011 -0.00176 -0.00188 1.92115 A6 1.88290 0.00001 0.00011 -0.00079 -0.00067 1.88223 A7 1.95455 -0.00152 -0.00125 -0.00255 -0.00380 1.95074 A8 2.30375 -0.00259 -0.00076 -0.00838 -0.00913 2.29461 A9 2.02481 0.00411 0.00185 0.01081 0.01267 2.03748 A10 1.98801 0.00861 0.00857 0.01944 0.02788 2.01589 A11 1.87256 -0.00295 -0.00336 0.00383 -0.00001 1.87255 A12 1.88601 -0.00209 -0.00117 -0.00797 -0.00885 1.87716 A13 1.90652 -0.00115 -0.00325 0.01409 0.01046 1.91698 A14 1.95083 -0.00362 -0.00098 -0.02056 -0.02127 1.92956 A15 1.85358 0.00072 -0.00074 -0.01000 -0.01065 1.84293 A16 2.08565 -0.00511 -0.00377 -0.01016 -0.01402 2.07163 A17 2.05390 0.00694 0.00400 0.01720 0.02111 2.07501 A18 2.14281 -0.00180 -0.00016 -0.00620 -0.00643 2.13638 A19 2.06524 0.00091 0.00033 0.00292 0.00326 2.06850 A20 2.11890 -0.00059 -0.00011 -0.00255 -0.00266 2.11624 A21 2.09905 -0.00032 -0.00022 -0.00037 -0.00059 2.09845 A22 2.09329 0.00064 0.00002 0.00181 0.00183 2.09511 A23 2.08890 -0.00038 -0.00014 -0.00087 -0.00102 2.08788 A24 2.10100 -0.00026 0.00012 -0.00094 -0.00082 2.10018 A25 2.10490 -0.00046 -0.00044 -0.00150 -0.00195 2.10296 A26 2.08991 0.00007 0.00022 -0.00003 0.00020 2.09011 A27 2.08837 0.00038 0.00021 0.00153 0.00174 2.09011 A28 2.09554 0.00030 0.00072 -0.00053 0.00017 2.09571 A29 2.09991 -0.00027 -0.00008 -0.00118 -0.00127 2.09864 A30 2.08764 -0.00002 -0.00064 0.00184 0.00119 2.08883 A31 2.06440 0.00042 -0.00046 0.00376 0.00330 2.06770 A32 2.11586 0.00012 0.00074 -0.00057 0.00018 2.11603 A33 2.10293 -0.00054 -0.00028 -0.00321 -0.00348 2.09944 D1 3.04819 -0.00050 0.00284 -0.00211 0.00070 3.04889 D2 -0.10775 -0.00034 -0.00196 -0.01296 -0.01490 -0.12265 D3 -1.15949 0.00011 0.00284 0.00569 0.00851 -1.15097 D4 1.96776 0.00028 -0.00197 -0.00516 -0.00709 1.96067 D5 0.92225 0.00001 0.00316 0.00383 0.00696 0.92921 D6 -2.23369 0.00017 -0.00165 -0.00702 -0.00864 -2.24233 D7 2.94986 0.00090 -0.00414 0.02762 0.02356 2.97342 D8 0.83760 -0.00099 -0.00282 -0.00510 -0.00804 0.82957 D9 -1.15442 0.00065 0.00012 0.00847 0.00852 -1.14590 D10 -0.17987 0.00081 -0.00007 0.03675 0.03682 -0.14305 D11 -2.29213 -0.00108 0.00125 0.00402 0.00522 -2.28690 D12 1.99903 0.00057 0.00419 0.01759 0.02178 2.02082 D13 -1.91333 0.00060 -0.01477 0.15741 0.14237 -1.77096 D14 1.18576 0.00137 -0.01231 0.17871 0.16620 1.35197 D15 0.17989 0.00168 -0.01598 0.18513 0.16928 0.34917 D16 -3.00421 0.00245 -0.01352 0.20642 0.19311 -2.81110 D17 2.22600 -0.00032 -0.01935 0.16938 0.15004 2.37604 D18 -0.95810 0.00045 -0.01689 0.19067 0.17387 -0.78422 D19 3.11057 0.00069 0.00099 0.01206 0.01287 3.12344 D20 -0.03030 0.00049 0.00204 0.00864 0.01054 -0.01976 D21 0.01374 -0.00034 -0.00163 -0.01095 -0.01253 0.00121 D22 -3.12713 -0.00053 -0.00058 -0.01438 -0.01486 3.14119 D23 -3.11975 -0.00024 -0.00117 -0.00676 -0.00805 -3.12780 D24 0.01795 -0.00022 -0.00062 -0.00952 -0.01024 0.00770 D25 -0.02215 0.00048 0.00135 0.01521 0.01654 -0.00561 D26 3.11554 0.00050 0.00191 0.01245 0.01435 3.12990 D27 -0.00313 0.00008 0.00056 0.00472 0.00527 0.00215 D28 3.13875 -0.00005 0.00110 -0.00195 -0.00084 3.13791 D29 3.13775 0.00027 -0.00049 0.00811 0.00758 -3.13786 D30 -0.00356 0.00014 0.00006 0.00143 0.00147 -0.00209 D31 0.00163 -0.00000 0.00075 -0.00341 -0.00264 -0.00102 D32 -3.14026 -0.00008 0.00003 -0.00475 -0.00471 3.13822 D33 -3.14025 0.00013 0.00020 0.00331 0.00351 -3.13674 D34 0.00104 0.00005 -0.00052 0.00198 0.00145 0.00250 D35 -0.01025 0.00015 -0.00105 0.00781 0.00677 -0.00348 D36 -3.13710 -0.00016 -0.00063 -0.00277 -0.00342 -3.14052 D37 3.13164 0.00023 -0.00033 0.00915 0.00883 3.14047 D38 0.00479 -0.00008 0.00009 -0.00144 -0.00136 0.00343 D39 0.01995 -0.00036 0.00002 -0.01327 -0.01330 0.00665 D40 -3.11777 -0.00038 -0.00053 -0.01054 -0.01114 -3.12891 D41 -3.13628 -0.00007 -0.00039 -0.00279 -0.00318 -3.13947 D42 0.00918 -0.00008 -0.00094 -0.00005 -0.00102 0.00815 Item Value Threshold Converged? Maximum Force 0.008614 0.000450 NO RMS Force 0.002137 0.000300 NO Maximum Displacement 0.353808 0.001800 NO RMS Displacement 0.104544 0.001200 NO Predicted change in Energy=-1.519113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087807 0.203659 0.040548 2 6 0 0.286435 0.473435 1.490858 3 7 0 1.453358 -0.468747 2.126310 4 6 0 1.873639 -0.121713 3.497104 5 6 0 3.052814 0.584799 3.672789 6 6 0 3.434232 0.929034 4.964927 7 6 0 2.640066 0.562562 6.046262 8 6 0 1.459826 -0.148389 5.847035 9 6 0 1.064064 -0.494165 4.561231 10 1 0 0.140143 -1.037268 4.401241 11 1 0 0.844413 -0.430633 6.691247 12 1 0 2.943035 0.830248 7.050508 13 1 0 4.353384 1.477713 5.123098 14 1 0 3.671882 0.866137 2.827102 15 1 0 2.260998 -0.424292 1.492122 16 1 0 1.122862 -1.442102 2.085343 17 8 0 -0.221598 1.241456 2.212942 18 1 0 -0.760120 0.785550 -0.314511 19 1 0 0.982949 0.499171 -0.516884 20 1 0 -0.084425 -0.860068 -0.141984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488499 0.000000 3 N 2.582104 1.628870 0.000000 4 C 3.904208 2.626489 1.475176 0.000000 5 C 4.704222 3.525065 2.461670 1.385813 0.000000 6 C 5.997853 4.710134 3.733016 2.386216 1.390539 7 C 6.535398 5.128278 4.223494 2.748427 2.409197 8 C 5.976760 4.554097 3.734497 2.386238 2.793300 9 C 4.677244 3.311820 2.465976 1.387984 2.430765 10 H 4.534124 3.282370 2.687575 2.158868 3.412535 11 H 6.723583 5.307798 4.605531 3.370057 3.875464 12 H 7.595029 6.172078 5.306058 3.830994 3.388404 13 H 6.756528 5.544531 4.602130 3.369148 2.142936 14 H 4.587956 3.660740 2.682326 2.158339 1.085165 15 H 2.687777 2.169059 1.027840 2.064353 2.529930 16 H 2.821534 2.173087 1.028749 2.073683 3.217613 17 O 2.427354 1.170196 2.395366 2.810217 3.644740 18 H 1.087955 2.109988 3.525671 4.721040 5.520628 19 H 1.095142 2.125282 2.853879 4.158236 4.673867 20 H 1.092930 2.140546 2.768224 4.197873 5.146105 6 7 8 9 10 6 C 0.000000 7 C 1.390786 0.000000 8 C 2.416037 1.392160 0.000000 9 C 2.793951 2.409517 1.389057 0.000000 10 H 3.877513 3.393400 2.149881 1.083600 0.000000 11 H 3.396474 2.151003 1.082168 2.142253 2.471463 12 H 2.144920 1.082569 2.146156 3.388377 4.285141 13 H 1.082085 2.150626 3.397201 3.876032 4.959597 14 H 2.151914 3.394082 3.878460 3.414431 4.309761 15 H 3.907473 4.675229 4.436583 3.294991 3.651950 16 H 4.388249 4.691425 3.992188 2.651804 2.548138 17 O 4.586516 4.831601 4.238572 3.190575 3.179952 18 H 6.744305 7.215984 6.615517 5.360801 5.135315 19 H 6.020285 6.769412 6.414532 5.174993 5.221007 20 H 6.454640 6.909495 6.225717 4.855218 4.552221 11 12 13 14 15 11 H 0.000000 12 H 2.474490 0.000000 13 H 4.291125 2.474511 0.000000 14 H 4.960626 4.285985 2.471856 0.000000 15 H 5.388660 5.738876 4.602140 2.331945 0.000000 16 H 4.723870 5.755820 5.309384 3.517908 1.638049 17 O 4.897701 5.795347 5.427273 3.959450 3.075318 18 H 7.289326 8.243717 7.496307 5.433127 3.722203 19 H 7.269173 7.824128 6.642799 4.306653 2.553879 20 H 6.909428 7.984649 7.271895 5.089704 2.891576 16 17 18 19 20 16 H 0.000000 17 O 3.004220 0.000000 18 H 3.777215 2.624095 0.000000 19 H 3.249570 3.074715 1.777993 0.000000 20 H 2.599479 3.159255 1.787285 1.768436 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 -3.546899 -0.227264 0.055505 2 6 0 -2.157914 0.179962 -0.291650 3 7 0 -1.079910 -0.351657 0.807670 4 6 0 0.338505 -0.189321 0.436335 5 6 0 1.034269 -1.292623 -0.031764 6 6 0 2.364922 -1.130477 -0.401450 7 6 0 2.969979 0.117284 -0.295230 8 6 0 2.252637 1.212109 0.178995 9 6 0 0.921190 1.065582 0.546770 10 1 0 0.356223 1.917938 0.905225 11 1 0 2.727131 2.181403 0.259073 12 1 0 4.007091 0.237582 -0.581384 13 1 0 2.926203 -1.980694 -0.766148 14 1 0 0.560082 -2.265554 -0.110098 15 1 0 -1.283839 -1.344163 0.980298 16 1 0 -1.278410 0.129799 1.694870 17 8 0 -1.729658 0.773569 -1.204660 18 1 0 -4.236317 0.228363 -0.652133 19 1 0 -3.639465 -1.316759 -0.005893 20 1 0 -3.802204 0.073629 1.074711 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3568756 0.7644903 0.7094526 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 497.6331086110 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= 2.69D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998422 0.055565 -0.004605 0.006649 Ang= 6.44 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) = -440.725701365 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565945 -0.000952330 -0.000036278 2 6 -0.002097587 0.005156721 -0.001312700 3 7 0.002801965 -0.002916912 -0.001076000 4 6 -0.001161482 -0.000736076 0.001286986 5 6 0.000076263 0.000900813 -0.000513365 6 6 0.000015481 -0.000429078 -0.000228859 7 6 0.000004129 -0.000015076 0.000338773 8 6 0.000494292 0.000487028 -0.000277810 9 6 0.000188744 -0.000223641 -0.001013919 10 1 -0.000175173 -0.000222495 -0.000099597 11 1 -0.000079323 -0.000120355 -0.000152063 12 1 -0.000016586 0.000026140 -0.000042217 13 1 0.000031045 0.000024270 -0.000086440 14 1 -0.000052153 0.000043517 0.000139771 15 1 -0.002108223 -0.000307954 0.002122741 16 1 0.000076323 0.002989010 0.000522135 17 8 0.001823384 -0.003248654 0.000130148 18 1 -0.000165864 -0.000166242 0.000373079 19 1 -0.000099459 -0.000206350 0.000201225 20 1 -0.000121720 -0.000082336 -0.000275609 ------------------------------------------------------------------- Cartesian Forces: Max 0.005156721 RMS 0.001230318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002979542 RMS 0.000689987 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.23D-03 DEPred=-1.52D-03 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 2.6375D+00 1.2606D+00 Trust test= 8.10D-01 RLast= 4.20D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00236 0.00860 0.01588 0.02025 Eigenvalues --- 0.02184 0.02196 0.02210 0.02215 0.02222 Eigenvalues --- 0.02228 0.02230 0.02282 0.03969 0.06207 Eigenvalues --- 0.07381 0.07579 0.10330 0.13619 0.15820 Eigenvalues --- 0.15987 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16024 0.16168 0.18400 0.21623 0.22004 Eigenvalues --- 0.22384 0.23716 0.24330 0.25016 0.27489 Eigenvalues --- 0.31774 0.33223 0.34174 0.34298 0.35053 Eigenvalues --- 0.35338 0.35613 0.35662 0.35687 0.36258 Eigenvalues --- 0.41024 0.41486 0.42667 0.43000 0.46781 Eigenvalues --- 0.47224 0.47332 0.48284 1.21070 RFO step: Lambda=-7.48392675D-04 EMin= 1.23104730D-03 Quartic linear search produced a step of 0.05860. Iteration 1 RMS(Cart)= 0.10712245 RMS(Int)= 0.00704506 Iteration 2 RMS(Cart)= 0.01288578 RMS(Int)= 0.00012283 Iteration 3 RMS(Cart)= 0.00009575 RMS(Int)= 0.00010641 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81286 -0.00002 -0.00010 -0.00121 -0.00131 2.81155 R2 2.05594 -0.00008 0.00002 -0.00029 -0.00027 2.05567 R3 2.06952 -0.00024 0.00000 -0.00068 -0.00068 2.06884 R4 2.06534 0.00015 0.00023 -0.00097 -0.00074 2.06460 R5 3.07812 0.00072 0.00208 0.00339 0.00548 3.08359 R6 2.21135 -0.00284 -0.00002 -0.00290 -0.00292 2.20843 R7 2.78768 -0.00086 0.00103 -0.01202 -0.01098 2.77669 R8 1.94234 -0.00298 0.00117 -0.01507 -0.01390 1.92844 R9 1.94405 -0.00287 0.00123 -0.01655 -0.01532 1.92874 R10 2.61881 0.00023 0.00003 -0.00150 -0.00147 2.61734 R11 2.62291 -0.00124 0.00035 -0.00256 -0.00220 2.62071 R12 2.62774 -0.00034 0.00007 -0.00038 -0.00031 2.62743 R13 2.05066 -0.00013 -0.00000 -0.00050 -0.00051 2.05016 R14 2.62820 0.00006 -0.00006 -0.00022 -0.00028 2.62793 R15 2.04484 0.00003 0.00008 -0.00053 -0.00044 2.04440 R16 2.63080 0.00006 0.00006 0.00028 0.00034 2.63114 R17 2.04576 -0.00004 0.00004 -0.00028 -0.00024 2.04552 R18 2.62494 0.00004 0.00009 -0.00155 -0.00146 2.62347 R19 2.04500 -0.00004 0.00000 -0.00026 -0.00026 2.04474 R20 2.04771 0.00028 -0.00005 0.00154 0.00149 2.04919 A1 1.90186 -0.00050 -0.00000 -0.00199 -0.00200 1.89986 A2 1.91555 -0.00003 0.00028 -0.00138 -0.00111 1.91445 A3 1.93923 0.00043 -0.00035 0.00253 0.00218 1.94141 A4 1.90351 0.00035 0.00024 0.00137 0.00161 1.90511 A5 1.92115 -0.00011 -0.00011 0.00011 -0.00000 1.92115 A6 1.88223 -0.00012 -0.00004 -0.00061 -0.00065 1.88158 A7 1.95074 0.00006 -0.00022 0.00348 0.00289 1.95363 A8 2.29461 0.00242 -0.00054 0.01342 0.01250 2.30711 A9 2.03748 -0.00246 0.00074 -0.01563 -0.01525 2.02223 A10 2.01589 -0.00033 0.00163 -0.01946 -0.01784 1.99805 A11 1.87255 0.00036 -0.00000 0.00513 0.00510 1.87765 A12 1.87716 -0.00017 -0.00052 0.00278 0.00225 1.87941 A13 1.91698 -0.00002 0.00061 0.00269 0.00328 1.92026 A14 1.92956 -0.00002 -0.00125 0.00528 0.00401 1.93357 A15 1.84293 0.00024 -0.00062 0.00568 0.00503 1.84796 A16 2.07163 -0.00058 -0.00082 0.00670 0.00583 2.07746 A17 2.07501 -0.00010 0.00124 -0.00988 -0.00869 2.06632 A18 2.13638 0.00068 -0.00038 0.00291 0.00251 2.13889 A19 2.06850 -0.00022 0.00019 -0.00206 -0.00186 2.06664 A20 2.11624 0.00018 -0.00016 0.00102 0.00086 2.11710 A21 2.09845 0.00003 -0.00003 0.00103 0.00099 2.09944 A22 2.09511 -0.00010 0.00011 0.00021 0.00031 2.09542 A23 2.08788 -0.00004 -0.00006 -0.00039 -0.00045 2.08743 A24 2.10018 0.00014 -0.00005 0.00020 0.00015 2.10033 A25 2.10296 -0.00020 -0.00011 0.00016 0.00004 2.10300 A26 2.09011 0.00008 0.00001 0.00019 0.00021 2.09032 A27 2.09011 0.00011 0.00010 -0.00035 -0.00025 2.08987 A28 2.09571 0.00034 0.00001 -0.00042 -0.00041 2.09529 A29 2.09864 0.00003 -0.00007 0.00052 0.00045 2.09909 A30 2.08883 -0.00037 0.00007 -0.00010 -0.00004 2.08880 A31 2.06770 -0.00051 0.00019 -0.00082 -0.00062 2.06707 A32 2.11603 0.00019 0.00001 -0.00121 -0.00121 2.11482 A33 2.09944 0.00033 -0.00020 0.00204 0.00184 2.10128 D1 3.04889 -0.00044 0.00004 -0.02937 -0.02954 3.01935 D2 -0.12265 0.00020 -0.00087 0.02458 0.02392 -0.09873 D3 -1.15097 -0.00034 0.00050 -0.02974 -0.02944 -1.18042 D4 1.96067 0.00030 -0.00042 0.02422 0.02401 1.98468 D5 0.92921 -0.00024 0.00041 -0.02980 -0.02960 0.89961 D6 -2.24233 0.00040 -0.00051 0.02416 0.02385 -2.21848 D7 2.97342 0.00048 0.00138 0.03031 0.03143 3.00486 D8 0.82957 0.00045 -0.00047 0.03606 0.03535 0.86491 D9 -1.14590 0.00008 0.00050 0.02575 0.02600 -1.11989 D10 -0.14305 -0.00014 0.00216 -0.01545 -0.01305 -0.15610 D11 -2.28690 -0.00017 0.00031 -0.00970 -0.00914 -2.29604 D12 2.02082 -0.00054 0.00128 -0.02001 -0.01848 2.00234 D13 -1.77096 0.00008 0.00834 0.21589 0.22420 -1.54675 D14 1.35197 0.00006 0.00974 0.19967 0.20941 1.56137 D15 0.34917 0.00031 0.00992 0.21084 0.22075 0.56992 D16 -2.81110 0.00028 0.01132 0.19462 0.20596 -2.60514 D17 2.37604 0.00058 0.00879 0.22246 0.23125 2.60729 D18 -0.78422 0.00056 0.01019 0.20624 0.21645 -0.56777 D19 3.12344 0.00012 0.00075 -0.00938 -0.00871 3.11473 D20 -0.01976 0.00002 0.00062 -0.01068 -0.01012 -0.02989 D21 0.00121 0.00015 -0.00073 0.00758 0.00686 0.00807 D22 3.14119 0.00005 -0.00087 0.00629 0.00544 -3.13655 D23 -3.12780 -0.00001 -0.00047 0.01027 0.00973 -3.11807 D24 0.00770 0.00004 -0.00060 0.01224 0.01159 0.01930 D25 -0.00561 -0.00005 0.00097 -0.00655 -0.00559 -0.01119 D26 3.12990 0.00000 0.00084 -0.00457 -0.00373 3.12617 D27 0.00215 -0.00014 0.00031 -0.00518 -0.00488 -0.00273 D28 3.13791 -0.00006 -0.00005 -0.00166 -0.00171 3.13620 D29 -3.13786 -0.00005 0.00044 -0.00390 -0.00348 -3.14133 D30 -0.00209 0.00003 0.00009 -0.00038 -0.00031 -0.00240 D31 -0.00102 0.00005 -0.00015 0.00203 0.00188 0.00087 D32 3.13822 0.00007 -0.00028 0.00200 0.00173 3.13995 D33 -3.13674 -0.00004 0.00021 -0.00151 -0.00131 -3.13804 D34 0.00250 -0.00002 0.00009 -0.00154 -0.00146 0.00104 D35 -0.00348 0.00005 0.00040 -0.00098 -0.00058 -0.00406 D36 -3.14052 -0.00003 -0.00020 -0.00064 -0.00085 -3.14137 D37 3.14047 0.00004 0.00052 -0.00095 -0.00043 3.14004 D38 0.00343 -0.00005 -0.00008 -0.00061 -0.00070 0.00273 D39 0.00665 -0.00006 -0.00078 0.00311 0.00232 0.00897 D40 -3.12891 -0.00011 -0.00065 0.00117 0.00049 -3.12843 D41 -3.13947 0.00003 -0.00019 0.00278 0.00259 -3.13688 D42 0.00815 -0.00002 -0.00006 0.00083 0.00076 0.00891 Item Value Threshold Converged? Maximum Force 0.002980 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.402416 0.001800 NO RMS Displacement 0.117655 0.001200 NO Predicted change in Energy=-4.333300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125574 0.230187 0.034874 2 6 0 0.389896 0.552775 1.463035 3 7 0 1.411174 -0.517982 2.150883 4 6 0 1.853811 -0.154428 3.504002 5 6 0 2.982843 0.633924 3.652702 6 6 0 3.371502 0.997188 4.937275 7 6 0 2.630870 0.573094 6.035220 8 6 0 1.497893 -0.217146 5.860581 9 6 0 1.096314 -0.584050 4.583302 10 1 0 0.207933 -1.189169 4.440109 11 1 0 0.924178 -0.544928 6.717435 12 1 0 2.938614 0.857411 7.033289 13 1 0 4.253288 1.608417 5.076033 14 1 0 3.558022 0.962489 2.793506 15 1 0 2.217965 -0.614792 1.533548 16 1 0 0.950283 -1.428636 2.153016 17 8 0 -0.008649 1.399364 2.163173 18 1 0 -0.650784 0.894818 -0.337781 19 1 0 1.037836 0.378895 -0.551824 20 1 0 -0.182798 -0.811042 -0.085089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487808 0.000000 3 N 2.586506 1.631767 0.000000 4 C 3.894814 2.609354 1.469364 0.000000 5 C 4.627706 3.394790 2.460180 1.385035 0.000000 6 C 5.929407 4.599763 3.728620 2.384088 1.390376 7 C 6.511393 5.091881 4.214994 2.745937 2.409145 8 C 6.001852 4.599874 3.722886 2.384130 2.793586 9 C 4.721600 3.395211 2.453602 1.386818 2.430734 10 H 4.628979 3.454048 2.671860 2.157753 3.412301 11 H 6.774599 5.394361 4.592525 3.367916 3.875614 12 H 7.568647 6.133229 5.297421 3.828379 3.388256 13 H 6.659641 5.393879 4.599531 3.366957 2.142322 14 H 4.464080 3.460497 2.685836 2.157926 1.084897 15 H 2.708895 2.170259 1.020484 2.056024 2.575877 16 H 2.813958 2.171658 1.020645 2.065219 3.261059 17 O 2.432005 1.168650 2.385846 2.771435 3.428355 18 H 1.087814 2.107830 3.527198 4.704595 5.403264 19 H 1.094784 2.123610 2.872002 4.171327 4.639625 20 H 1.092539 2.141183 2.761558 4.178575 5.106886 6 7 8 9 10 6 C 0.000000 7 C 1.390638 0.000000 8 C 2.416094 1.392341 0.000000 9 C 2.793223 2.408716 1.388282 0.000000 10 H 3.877563 3.394196 2.150945 1.084386 0.000000 11 H 3.396541 2.151323 1.082030 2.141422 2.472704 12 H 2.144809 1.082444 2.146065 3.387377 4.285988 13 H 1.081851 2.150389 3.397116 3.875073 4.959414 14 H 2.152147 3.394104 3.878481 3.413965 4.308599 15 H 3.938843 4.674036 4.404525 3.249622 3.580256 16 H 4.415769 4.680042 3.938733 2.577001 2.416448 17 O 4.391219 4.758417 4.307389 3.318418 3.454251 18 H 6.634417 7.175507 6.653794 5.427380 5.282862 19 H 5.996540 6.779721 6.456458 5.224959 5.297826 20 H 6.413025 6.876826 6.207127 4.845774 4.557748 11 12 13 14 15 11 H 0.000000 12 H 2.474727 0.000000 13 H 4.291162 2.474516 0.000000 14 H 4.960510 4.286078 2.471952 0.000000 15 H 5.343356 5.738804 4.651279 2.423027 0.000000 16 H 4.649251 5.744261 5.355143 3.595554 1.628834 17 O 5.039022 5.718226 5.166485 3.648194 3.067746 18 H 7.370851 8.198650 7.339519 5.246293 3.743063 19 H 7.328608 7.834276 6.597244 4.228848 2.594011 20 H 6.897141 7.949733 7.222868 5.042366 2.902096 16 17 18 19 20 16 H 0.000000 17 O 2.986174 0.000000 18 H 3.763765 2.630908 0.000000 19 H 3.254381 3.083455 1.778604 0.000000 20 H 2.583488 3.157674 1.786847 1.767410 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 -3.543455 -0.128271 0.102537 2 6 0 -2.138227 0.065027 -0.346401 3 7 0 -1.082557 -0.037786 0.893621 4 6 0 0.330776 -0.036390 0.491731 5 6 0 0.947342 -1.241463 0.198525 6 6 0 2.275668 -1.222301 -0.211752 7 6 0 2.953003 -0.012859 -0.322851 8 6 0 2.311285 1.186281 -0.024731 9 6 0 0.984050 1.182029 0.382400 10 1 0 0.475233 2.113580 0.604231 11 1 0 2.841718 2.125273 -0.112621 12 1 0 3.987527 -0.003571 -0.641220 13 1 0 2.777674 -2.152837 -0.440867 14 1 0 0.415415 -2.182887 0.286715 15 1 0 -1.297660 -0.890266 1.411690 16 1 0 -1.278290 0.733989 1.532187 17 8 0 -1.673208 0.291117 -1.394439 18 1 0 -4.210254 0.072460 -0.733181 19 1 0 -3.685548 -1.161527 0.435318 20 1 0 -3.784901 0.529030 0.941167 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3508193 0.7649792 0.7257785 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 498.7808097246 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= 2.61D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.992409 0.122658 0.000397 0.008949 Ang= 14.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -440.725896101 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 0.001609795 0.000960526 -0.000348305 2 6 -0.004843382 -0.000655677 0.000250109 3 7 0.002977614 0.003665398 -0.000947865 4 6 -0.001967856 -0.001535160 0.002690049 5 6 0.000895847 0.000362452 -0.000218600 6 6 -0.000050595 -0.000242441 -0.000732868 7 6 -0.000429340 -0.000471820 0.000585511 8 6 0.000482080 0.000786602 0.000762250 9 6 0.000293632 0.000110740 -0.000467829 10 1 0.000034513 -0.000198727 0.000074792 11 1 -0.000046619 -0.000075055 0.000039733 12 1 0.000009763 0.000017092 0.000032372 13 1 0.000143961 0.000131376 -0.000005484 14 1 -0.000056223 0.000042386 0.000089031 15 1 0.002383175 -0.000652711 -0.002018917 16 1 -0.002006056 -0.002349440 0.000788824 17 8 0.000972194 0.000510225 -0.000636414 18 1 -0.000162638 0.000022087 0.000055509 19 1 -0.000088830 -0.000173045 -0.000251140 20 1 -0.000151036 -0.000254809 0.000259242 ------------------------------------------------------------------- Cartesian Forces: Max 0.004843382 RMS 0.001229385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003167147 RMS 0.000689201 Search for a local minimum. Step number 7 out of a maximum of 105 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= -1.95D-04 DEPred=-4.33D-04 R= 4.49D-01 Trust test= 4.49D-01 RLast= 5.44D-01 DXMaxT set to 1.57D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00235 0.00860 0.01586 0.02173 Eigenvalues --- 0.02186 0.02199 0.02211 0.02215 0.02218 Eigenvalues --- 0.02227 0.02275 0.02356 0.04195 0.06207 Eigenvalues --- 0.07366 0.07597 0.10158 0.13520 0.15735 Eigenvalues --- 0.15974 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16016 0.16280 0.18437 0.21134 0.22002 Eigenvalues --- 0.22335 0.23744 0.24104 0.25021 0.27976 Eigenvalues --- 0.32398 0.33363 0.34172 0.34302 0.35057 Eigenvalues --- 0.35337 0.35613 0.35662 0.35688 0.36255 Eigenvalues --- 0.41027 0.42665 0.42953 0.44708 0.47188 Eigenvalues --- 0.47303 0.47892 0.48146 1.20215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-2.38792610D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.88442 0.11558 Iteration 1 RMS(Cart)= 0.01585400 RMS(Int)= 0.00010721 Iteration 2 RMS(Cart)= 0.00023024 RMS(Int)= 0.00002403 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81155 -0.00006 0.00015 -0.00006 0.00009 2.81164 R2 2.05567 0.00011 0.00003 0.00014 0.00018 2.05585 R3 2.06884 0.00004 0.00008 -0.00022 -0.00015 2.06870 R4 2.06460 0.00026 0.00009 0.00110 0.00119 2.06579 R5 3.08359 0.00222 -0.00063 0.00999 0.00936 3.09295 R6 2.20843 -0.00034 0.00034 -0.00115 -0.00081 2.20762 R7 2.77669 0.00215 0.00127 0.00418 0.00545 2.78214 R8 1.92844 0.00317 0.00161 0.00502 0.00663 1.93507 R9 1.92874 0.00300 0.00177 0.00520 0.00697 1.93571 R10 2.61734 0.00071 0.00017 0.00141 0.00158 2.61892 R11 2.62071 0.00001 0.00025 -0.00089 -0.00063 2.62008 R12 2.62743 -0.00024 0.00004 -0.00058 -0.00054 2.62689 R13 2.05016 -0.00009 0.00006 -0.00030 -0.00024 2.04992 R14 2.62793 0.00056 0.00003 0.00088 0.00091 2.62884 R15 2.04440 0.00019 0.00005 0.00056 0.00061 2.04501 R16 2.63114 -0.00041 -0.00004 -0.00035 -0.00039 2.63075 R17 2.04552 0.00004 0.00003 0.00008 0.00011 2.04564 R18 2.62347 0.00094 0.00017 0.00154 0.00171 2.62519 R19 2.04474 0.00008 0.00003 0.00012 0.00015 2.04490 R20 2.04919 0.00007 -0.00017 0.00063 0.00045 2.04965 A1 1.89986 -0.00011 0.00023 -0.00208 -0.00185 1.89801 A2 1.91445 0.00060 0.00013 0.00326 0.00339 1.91784 A3 1.94141 -0.00054 -0.00025 -0.00164 -0.00189 1.93951 A4 1.90511 -0.00003 -0.00019 0.00218 0.00199 1.90710 A5 1.92115 0.00009 0.00000 -0.00153 -0.00153 1.91962 A6 1.88158 -0.00001 0.00008 -0.00006 0.00002 1.88160 A7 1.95363 -0.00062 -0.00033 -0.00151 -0.00188 1.95175 A8 2.30711 0.00016 -0.00144 0.00435 0.00287 2.30998 A9 2.02223 0.00048 0.00176 -0.00250 -0.00078 2.02146 A10 1.99805 0.00157 0.00206 0.00374 0.00573 2.00378 A11 1.87765 -0.00017 -0.00059 0.00802 0.00734 1.88499 A12 1.87941 -0.00079 -0.00026 -0.01008 -0.01036 1.86905 A13 1.92026 0.00001 -0.00038 0.00784 0.00739 1.92765 A14 1.93357 -0.00107 -0.00046 -0.01219 -0.01266 1.92091 A15 1.84796 0.00038 -0.00058 0.00288 0.00235 1.85031 A16 2.07746 -0.00136 -0.00067 -0.00520 -0.00587 2.07159 A17 2.06632 0.00163 0.00100 0.00504 0.00605 2.07237 A18 2.13889 -0.00026 -0.00029 0.00025 -0.00004 2.13885 A19 2.06664 0.00006 0.00021 -0.00011 0.00010 2.06674 A20 2.11710 0.00001 -0.00010 0.00039 0.00029 2.11739 A21 2.09944 -0.00007 -0.00011 -0.00029 -0.00040 2.09904 A22 2.09542 0.00022 -0.00004 0.00049 0.00045 2.09588 A23 2.08743 -0.00014 0.00005 -0.00062 -0.00056 2.08687 A24 2.10033 -0.00008 -0.00002 0.00013 0.00011 2.10044 A25 2.10300 -0.00014 -0.00000 -0.00085 -0.00085 2.10215 A26 2.09032 0.00007 -0.00002 0.00031 0.00029 2.09061 A27 2.08987 0.00008 0.00003 0.00054 0.00057 2.09043 A28 2.09529 0.00006 0.00005 0.00091 0.00095 2.09624 A29 2.09909 0.00001 -0.00005 0.00026 0.00020 2.09929 A30 2.08880 -0.00007 0.00000 -0.00115 -0.00115 2.08765 A31 2.06707 0.00007 0.00007 -0.00068 -0.00061 2.06647 A32 2.11482 0.00004 0.00014 0.00060 0.00074 2.11556 A33 2.10128 -0.00011 -0.00021 0.00009 -0.00012 2.10115 D1 3.01935 0.00024 0.00341 0.00803 0.01149 3.03084 D2 -0.09873 -0.00056 -0.00276 -0.01055 -0.01335 -0.11207 D3 -1.18042 0.00051 0.00340 0.01136 0.01480 -1.16562 D4 1.98468 -0.00030 -0.00278 -0.00722 -0.01003 1.97465 D5 0.89961 0.00054 0.00342 0.01237 0.01582 0.91543 D6 -2.21848 -0.00026 -0.00276 -0.00621 -0.00901 -2.22749 D7 3.00486 0.00031 -0.00363 0.01105 0.00749 3.01234 D8 0.86491 -0.00064 -0.00409 -0.00749 -0.01156 0.85336 D9 -1.11989 -0.00060 -0.00301 -0.00982 -0.01277 -1.13266 D10 -0.15610 0.00097 0.00151 0.02645 0.02793 -0.12816 D11 -2.29604 0.00002 0.00106 0.00791 0.00889 -2.28715 D12 2.00234 0.00006 0.00214 0.00557 0.00768 2.01002 D13 -1.54675 -0.00063 -0.02591 -0.01231 -0.03824 -1.58499 D14 1.56137 -0.00052 -0.02420 -0.00930 -0.03352 1.52786 D15 0.56992 0.00027 -0.02552 0.00669 -0.01879 0.55113 D16 -2.60514 0.00038 -0.02380 0.00971 -0.01407 -2.61921 D17 2.60729 0.00010 -0.02673 0.00770 -0.01905 2.58824 D18 -0.56777 0.00021 -0.02502 0.01071 -0.01433 -0.58210 D19 3.11473 0.00015 0.00101 0.00627 0.00726 3.12199 D20 -0.02989 0.00013 0.00117 0.00395 0.00511 -0.02478 D21 0.00807 -0.00000 -0.00079 0.00303 0.00224 0.01030 D22 -3.13655 -0.00002 -0.00063 0.00071 0.00008 -3.13646 D23 -3.11807 -0.00002 -0.00112 -0.00152 -0.00266 -3.12073 D24 0.01930 0.00003 -0.00134 0.00053 -0.00081 0.01848 D25 -0.01119 0.00007 0.00065 0.00150 0.00214 -0.00905 D26 3.12617 0.00012 0.00043 0.00355 0.00399 3.13016 D27 -0.00273 -0.00003 0.00056 -0.00388 -0.00331 -0.00604 D28 3.13620 -0.00001 0.00020 -0.00166 -0.00146 3.13474 D29 -3.14133 -0.00001 0.00040 -0.00158 -0.00118 3.14067 D30 -0.00240 0.00001 0.00004 0.00064 0.00067 -0.00173 D31 0.00087 -0.00000 -0.00022 0.00027 0.00005 0.00092 D32 3.13995 0.00002 -0.00020 0.00161 0.00141 3.14136 D33 -3.13804 -0.00003 0.00015 -0.00196 -0.00181 -3.13986 D34 0.00104 -0.00001 0.00017 -0.00062 -0.00046 0.00058 D35 -0.00406 0.00007 0.00007 0.00436 0.00442 0.00036 D36 -3.14137 -0.00004 0.00010 -0.00148 -0.00138 3.14043 D37 3.14004 0.00005 0.00005 0.00301 0.00307 -3.14008 D38 0.00273 -0.00006 0.00008 -0.00282 -0.00274 -0.00001 D39 0.00897 -0.00011 -0.00027 -0.00517 -0.00544 0.00354 D40 -3.12843 -0.00015 -0.00006 -0.00721 -0.00727 -3.13569 D41 -3.13688 0.00001 -0.00030 0.00063 0.00033 -3.13654 D42 0.00891 -0.00004 -0.00009 -0.00141 -0.00150 0.00741 Item Value Threshold Converged? Maximum Force 0.003167 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.045733 0.001800 NO RMS Displacement 0.015872 0.001200 NO Predicted change in Energy=-1.202264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115725 0.221924 0.030691 2 6 0 0.371391 0.547235 1.459857 3 7 0 1.423413 -0.503302 2.144311 4 6 0 1.855970 -0.145747 3.505397 5 6 0 2.991982 0.632942 3.659536 6 6 0 3.381757 0.986936 4.946048 7 6 0 2.633997 0.567409 6.041524 8 6 0 1.492777 -0.209142 5.860909 9 6 0 1.092069 -0.571806 4.581161 10 1 0 0.200649 -1.172114 4.434829 11 1 0 0.913681 -0.534928 6.715004 12 1 0 2.942117 0.845721 7.041234 13 1 0 4.269518 1.589203 5.088374 14 1 0 3.572407 0.959189 2.803152 15 1 0 2.232763 -0.590591 1.523107 16 1 0 0.970748 -1.422173 2.149509 17 8 0 -0.030855 1.392514 2.158745 18 1 0 -0.669657 0.876148 -0.341743 19 1 0 1.026316 0.380404 -0.555902 20 1 0 -0.181004 -0.823434 -0.088456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487854 0.000000 3 N 2.589091 1.636721 0.000000 4 C 3.903488 2.620769 1.472246 0.000000 5 C 4.648689 3.422489 2.459140 1.385872 0.000000 6 C 5.950878 4.627004 3.729028 2.384633 1.390090 7 C 6.526192 5.109938 4.219029 2.746972 2.409630 8 C 6.006125 4.604223 3.728866 2.384190 2.793343 9 C 4.721233 3.393254 2.460228 1.386484 2.431148 10 H 4.620280 3.440316 2.681219 2.158092 3.413334 11 H 6.774186 5.392747 4.599137 3.367632 3.875454 12 H 7.584545 6.152194 5.301526 3.829473 3.388752 13 H 6.686076 5.426530 4.598521 3.367652 2.141988 14 H 4.492077 3.495804 2.681627 2.158747 1.084768 15 H 2.714653 2.182511 1.023993 2.066237 2.576388 16 H 2.814873 2.171041 1.024333 2.061872 3.254085 17 O 2.433184 1.168223 2.389398 2.782055 3.459316 18 H 1.087907 2.106592 3.530480 4.714186 5.429271 19 H 1.094706 2.126039 2.868758 4.178434 4.658061 20 H 1.093168 2.140361 2.768011 4.186204 5.122140 6 7 8 9 10 6 C 0.000000 7 C 1.391121 0.000000 8 C 2.415744 1.392134 0.000000 9 C 2.793831 2.409982 1.389189 0.000000 10 H 3.878440 3.395378 2.151887 1.084626 0.000000 11 H 3.396568 2.151327 1.082112 2.141604 2.472573 12 H 2.145466 1.082503 2.146273 3.388807 4.287266 13 H 1.082175 2.151160 3.397226 3.876004 4.960614 14 H 2.151539 3.394283 3.878110 3.414284 4.309707 15 H 3.940216 4.681671 4.416969 3.263929 3.598025 16 H 4.408788 4.676817 3.939347 2.578910 2.424515 17 O 4.424870 4.781026 4.311934 3.314757 3.436782 18 H 6.662355 7.194133 6.657843 5.425425 5.269578 19 H 6.015599 6.793058 6.460698 5.224983 5.291449 20 H 6.427825 6.887331 6.210785 4.846582 4.552729 11 12 13 14 15 11 H 0.000000 12 H 2.475312 0.000000 13 H 4.291795 2.475565 0.000000 14 H 4.960221 4.286195 2.470854 0.000000 15 H 5.357132 5.745946 4.648764 2.415570 0.000000 16 H 4.651259 5.740959 5.346700 3.587027 1.636029 17 O 5.036534 5.742494 5.207170 3.685991 3.075827 18 H 7.368566 8.219135 7.374963 5.281323 3.748738 19 H 7.329160 7.848775 6.620982 4.254505 2.592417 20 H 6.897002 7.960681 7.240686 5.062335 2.911636 16 17 18 19 20 16 H 0.000000 17 O 2.987601 0.000000 18 H 3.765574 2.631946 0.000000 19 H 3.251403 3.084037 1.779874 0.000000 20 H 2.587181 3.159570 1.786481 1.767867 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 -3.550120 -0.134640 0.105996 2 6 0 -2.148612 0.084450 -0.342874 3 7 0 -1.081631 -0.091110 0.885778 4 6 0 0.334285 -0.057920 0.483800 5 6 0 0.962375 -1.250302 0.160742 6 6 0 2.292569 -1.209644 -0.240858 7 6 0 2.960697 0.008064 -0.318363 8 6 0 2.306459 1.193479 0.005369 9 6 0 0.977669 1.168013 0.409741 10 1 0 0.461906 2.089359 0.657780 11 1 0 2.829044 2.139126 -0.054821 12 1 0 3.996602 0.034025 -0.631475 13 1 0 2.803148 -2.130333 -0.491342 14 1 0 0.438293 -2.198132 0.221389 15 1 0 -1.296047 -0.968535 1.368182 16 1 0 -1.273120 0.656072 1.559803 17 8 0 -1.687733 0.349899 -1.383004 18 1 0 -4.221805 0.103416 -0.716020 19 1 0 -3.689297 -1.181380 0.394694 20 1 0 -3.787379 0.485966 0.974082 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3535298 0.7615499 0.7216038 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 498.1670794035 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= 2.63D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999850 -0.017293 -0.000410 -0.001272 Ang= -1.99 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) = -440.726023417 A.U. after 10 cycles NFock= 10 Conv=0.91D-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 0.000267178 -0.000075815 0.000102699 2 6 -0.000945504 0.000856230 -0.000230960 3 7 0.000605280 -0.000615954 0.000046541 4 6 -0.000239259 -0.000142577 0.000210272 5 6 0.000447157 0.000037942 0.000269086 6 6 0.000037584 0.000123040 -0.000398477 7 6 -0.000435854 -0.000200762 0.000139416 8 6 0.000456087 0.000152429 0.000369118 9 6 0.000046920 0.000005256 -0.000457667 10 1 0.000098394 0.000017564 0.000105219 11 1 -0.000056226 0.000016465 0.000001943 12 1 -0.000009649 -0.000023237 -0.000014448 13 1 -0.000007685 -0.000016062 0.000040850 14 1 -0.000085398 0.000011884 0.000007047 15 1 0.000065629 -0.000029232 0.000118854 16 1 -0.000108245 -0.000105663 -0.000098340 17 8 -0.000005231 -0.000127697 -0.000325448 18 1 -0.000065712 0.000024808 -0.000105295 19 1 -0.000025304 0.000004347 0.000109747 20 1 -0.000040162 0.000087034 0.000109842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945504 RMS 0.000263779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160116 RMS 0.000176319 Search for a local minimum. Step number 8 out of a maximum of 105 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-04 DEPred=-1.20D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 2.6375D+00 2.4991D-01 Trust test= 1.06D+00 RLast= 8.33D-02 DXMaxT set to 1.57D+00 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00237 0.00859 0.01579 0.02174 Eigenvalues --- 0.02190 0.02209 0.02211 0.02215 0.02226 Eigenvalues --- 0.02226 0.02286 0.02348 0.04407 0.06210 Eigenvalues --- 0.07376 0.07560 0.10192 0.13517 0.15755 Eigenvalues --- 0.15976 0.15999 0.16000 0.16001 0.16010 Eigenvalues --- 0.16064 0.16275 0.18557 0.18957 0.22016 Eigenvalues --- 0.22187 0.23713 0.24197 0.25288 0.27748 Eigenvalues --- 0.31898 0.33210 0.34200 0.34307 0.35054 Eigenvalues --- 0.35334 0.35617 0.35663 0.35687 0.36282 Eigenvalues --- 0.41035 0.42668 0.42998 0.45170 0.46782 Eigenvalues --- 0.47246 0.47402 0.48165 1.20051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.81098944D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07617 0.01242 -0.08858 Iteration 1 RMS(Cart)= 0.01177216 RMS(Int)= 0.00004692 Iteration 2 RMS(Cart)= 0.00006814 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81164 -0.00024 -0.00011 -0.00076 -0.00087 2.81076 R2 2.05585 0.00010 -0.00001 0.00034 0.00033 2.05617 R3 2.06870 -0.00008 -0.00007 -0.00026 -0.00033 2.06836 R4 2.06579 -0.00008 0.00003 -0.00017 -0.00014 2.06564 R5 3.09295 0.00116 0.00120 0.00618 0.00737 3.10033 R6 2.20762 -0.00029 -0.00032 -0.00025 -0.00057 2.20705 R7 2.78214 0.00032 -0.00056 0.00132 0.00076 2.78290 R8 1.93507 -0.00002 -0.00073 0.00094 0.00021 1.93528 R9 1.93571 0.00014 -0.00083 0.00151 0.00068 1.93639 R10 2.61892 0.00029 -0.00001 0.00086 0.00085 2.61977 R11 2.62008 -0.00017 -0.00024 -0.00044 -0.00069 2.61939 R12 2.62689 -0.00016 -0.00007 -0.00040 -0.00047 2.62642 R13 2.04992 -0.00005 -0.00006 -0.00015 -0.00022 2.04970 R14 2.62884 0.00023 0.00004 0.00063 0.00067 2.62951 R15 2.04501 -0.00001 0.00001 0.00003 0.00003 2.04505 R16 2.63075 -0.00037 0.00000 -0.00089 -0.00089 2.62987 R17 2.04564 -0.00002 -0.00001 -0.00006 -0.00007 2.04556 R18 2.62519 0.00030 0.00000 0.00083 0.00083 2.62601 R19 2.04490 0.00003 -0.00001 0.00010 0.00009 2.04499 R20 2.04965 -0.00010 0.00017 -0.00023 -0.00007 2.04958 A1 1.89801 0.00016 -0.00032 0.00112 0.00080 1.89881 A2 1.91784 -0.00011 0.00016 -0.00063 -0.00047 1.91737 A3 1.93951 -0.00015 0.00005 -0.00117 -0.00112 1.93839 A4 1.90710 0.00001 0.00029 0.00033 0.00063 1.90773 A5 1.91962 -0.00002 -0.00012 -0.00030 -0.00042 1.91920 A6 1.88160 0.00011 -0.00006 0.00065 0.00059 1.88219 A7 1.95175 -0.00048 0.00011 -0.00222 -0.00212 1.94963 A8 2.30998 0.00002 0.00133 0.00017 0.00149 2.31147 A9 2.02146 0.00046 -0.00141 0.00205 0.00063 2.02208 A10 2.00378 0.00036 -0.00114 0.00161 0.00046 2.00424 A11 1.88499 -0.00002 0.00101 0.00050 0.00151 1.88651 A12 1.86905 -0.00017 -0.00059 -0.00090 -0.00151 1.86754 A13 1.92765 -0.00024 0.00085 -0.00161 -0.00076 1.92689 A14 1.92091 0.00003 -0.00061 0.00054 -0.00008 1.92083 A15 1.85031 0.00003 0.00062 -0.00025 0.00038 1.85070 A16 2.07159 -0.00004 0.00007 -0.00027 -0.00021 2.07138 A17 2.07237 0.00017 -0.00031 0.00082 0.00051 2.07287 A18 2.13885 -0.00013 0.00022 -0.00050 -0.00028 2.13857 A19 2.06674 0.00004 -0.00016 0.00024 0.00009 2.06683 A20 2.11739 -0.00007 0.00010 -0.00042 -0.00032 2.11707 A21 2.09904 0.00003 0.00006 0.00019 0.00024 2.09929 A22 2.09588 0.00001 0.00006 -0.00001 0.00005 2.09593 A23 2.08687 0.00004 -0.00008 0.00031 0.00022 2.08709 A24 2.10044 -0.00004 0.00002 -0.00029 -0.00027 2.10017 A25 2.10215 0.00001 -0.00006 -0.00000 -0.00007 2.10208 A26 2.09061 0.00001 0.00004 0.00008 0.00013 2.09073 A27 2.09043 -0.00002 0.00002 -0.00008 -0.00006 2.09037 A28 2.09624 0.00001 0.00004 0.00001 0.00004 2.09629 A29 2.09929 0.00002 0.00006 0.00023 0.00029 2.09958 A30 2.08765 -0.00003 -0.00009 -0.00024 -0.00033 2.08732 A31 2.06647 0.00007 -0.00010 0.00028 0.00018 2.06665 A32 2.11556 0.00006 -0.00005 0.00053 0.00048 2.11604 A33 2.10115 -0.00012 0.00015 -0.00082 -0.00066 2.10049 D1 3.03084 0.00004 -0.00174 0.00547 0.00372 3.03456 D2 -0.11207 -0.00002 0.00110 0.00106 0.00218 -0.10990 D3 -1.16562 0.00007 -0.00148 0.00618 0.00469 -1.16092 D4 1.97465 0.00002 0.00136 0.00177 0.00315 1.97780 D5 0.91543 0.00005 -0.00142 0.00585 0.00442 0.91985 D6 -2.22749 -0.00000 0.00143 0.00143 0.00287 -2.22462 D7 3.01234 -0.00011 0.00335 -0.01008 -0.00675 3.00559 D8 0.85336 -0.00003 0.00225 -0.00949 -0.00725 0.84610 D9 -1.13266 0.00003 0.00133 -0.00900 -0.00768 -1.14034 D10 -0.12816 -0.00007 0.00097 -0.00646 -0.00548 -0.13365 D11 -2.28715 0.00002 -0.00013 -0.00587 -0.00599 -2.29314 D12 2.01002 0.00008 -0.00105 -0.00538 -0.00641 2.00361 D13 -1.58499 0.00002 0.01695 0.00027 0.01722 -1.56777 D14 1.52786 0.00005 0.01600 0.00200 0.01801 1.54586 D15 0.55113 0.00006 0.01812 0.00085 0.01897 0.57010 D16 -2.61921 0.00009 0.01717 0.00258 0.01975 -2.59946 D17 2.58824 -0.00003 0.01903 -0.00010 0.01893 2.60717 D18 -0.58210 -0.00000 0.01808 0.00164 0.01972 -0.56238 D19 3.12199 -0.00003 -0.00022 -0.00119 -0.00141 3.12058 D20 -0.02478 0.00004 -0.00051 0.00229 0.00178 -0.02299 D21 0.01030 -0.00006 0.00078 -0.00302 -0.00224 0.00806 D22 -3.13646 0.00001 0.00049 0.00046 0.00095 -3.13551 D23 -3.12073 -0.00001 0.00066 -0.00070 -0.00004 -3.12077 D24 0.01848 0.00001 0.00096 0.00024 0.00121 0.01969 D25 -0.00905 0.00002 -0.00033 0.00111 0.00078 -0.00827 D26 3.13016 0.00004 -0.00003 0.00205 0.00203 3.13218 D27 -0.00604 0.00005 -0.00068 0.00253 0.00185 -0.00419 D28 3.13474 0.00003 -0.00026 0.00149 0.00123 3.13597 D29 3.14067 -0.00002 -0.00040 -0.00091 -0.00131 3.13936 D30 -0.00173 -0.00004 0.00002 -0.00195 -0.00193 -0.00366 D31 0.00092 -0.00000 0.00017 -0.00023 -0.00006 0.00086 D32 3.14136 -0.00002 0.00026 -0.00099 -0.00073 3.14063 D33 -3.13986 0.00002 -0.00025 0.00081 0.00056 -3.13930 D34 0.00058 -0.00000 -0.00016 0.00006 -0.00011 0.00047 D35 0.00036 -0.00004 0.00029 -0.00172 -0.00144 -0.00108 D36 3.14043 0.00001 -0.00018 0.00042 0.00024 3.14067 D37 -3.14008 -0.00002 0.00020 -0.00096 -0.00077 -3.14085 D38 -0.00001 0.00002 -0.00027 0.00118 0.00091 0.00090 D39 0.00354 0.00003 -0.00021 0.00129 0.00108 0.00462 D40 -3.13569 0.00001 -0.00051 0.00035 -0.00016 -3.13585 D41 -3.13654 -0.00002 0.00025 -0.00084 -0.00058 -3.13713 D42 0.00741 -0.00003 -0.00005 -0.00177 -0.00182 0.00559 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.036783 0.001800 NO RMS Displacement 0.011776 0.001200 NO Predicted change in Energy=-9.061632D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122966 0.226442 0.026675 2 6 0 0.372247 0.552892 1.456229 3 7 0 1.415349 -0.507863 2.147879 4 6 0 1.851567 -0.148781 3.507830 5 6 0 2.984508 0.635998 3.657703 6 6 0 3.376817 0.992808 4.942395 7 6 0 2.636036 0.568376 6.041171 8 6 0 1.499742 -0.215582 5.865169 9 6 0 1.095351 -0.579844 4.586559 10 1 0 0.207413 -1.186260 4.444558 11 1 0 0.925831 -0.545093 6.721392 12 1 0 2.946468 0.848344 7.039661 13 1 0 4.261339 1.600615 5.081434 14 1 0 3.558456 0.966844 2.798867 15 1 0 2.224501 -0.608039 1.528181 16 1 0 0.951283 -1.421399 2.157430 17 8 0 -0.026108 1.402426 2.151676 18 1 0 -0.652872 0.887698 -0.353764 19 1 0 1.039551 0.372719 -0.553386 20 1 0 -0.184684 -0.815913 -0.090371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487392 0.000000 3 N 2.590167 1.640623 0.000000 4 C 3.904778 2.624843 1.472648 0.000000 5 C 4.641177 3.417206 2.459724 1.386324 0.000000 6 C 5.944676 4.623237 3.729436 2.384867 1.389839 7 C 6.527373 5.113381 4.219726 2.747275 2.409756 8 C 6.014890 4.615251 3.729717 2.384384 2.793317 9 C 4.731613 3.406601 2.460638 1.386121 2.431040 10 H 4.639024 3.461492 2.682175 2.158023 3.413505 11 H 6.786685 5.406845 4.599787 3.367645 3.875476 12 H 7.585571 6.155372 5.302184 3.829738 3.388831 13 H 6.675707 5.418936 4.599030 3.368028 2.141913 14 H 4.476141 3.482235 2.681689 2.158870 1.084655 15 H 2.714282 2.187186 1.024103 2.066158 2.580718 16 H 2.818085 2.173658 1.024693 2.062437 3.258482 17 O 2.433267 1.167921 2.393118 2.787662 3.452439 18 H 1.088080 2.106903 3.533178 4.717882 5.420863 19 H 1.094531 2.125162 2.865918 4.174304 4.646014 20 H 1.093092 2.139105 2.768531 4.187891 5.118581 6 7 8 9 10 6 C 0.000000 7 C 1.391477 0.000000 8 C 2.415601 1.391665 0.000000 9 C 2.793733 2.409983 1.389627 0.000000 10 H 3.878312 3.395015 2.151851 1.084591 0.000000 11 H 3.396661 2.151120 1.082160 2.141836 2.472083 12 H 2.145832 1.082466 2.145783 3.388815 4.286793 13 H 1.082192 2.151330 3.396944 3.875923 4.960504 14 H 2.151367 3.394432 3.877968 3.413938 4.309715 15 H 3.943020 4.681922 4.414608 3.260284 3.592804 16 H 4.412215 4.677717 3.937274 2.574808 2.416524 17 O 4.419932 4.786524 4.328532 3.334024 3.465996 18 H 6.655730 7.198199 6.672788 5.442127 5.297668 19 H 6.004243 6.787874 6.461867 5.227765 5.301162 20 H 6.425301 6.889740 6.218210 4.854677 4.566889 11 12 13 14 15 11 H 0.000000 12 H 2.475062 0.000000 13 H 4.291752 2.475773 0.000000 14 H 4.960128 4.286362 2.470996 0.000000 15 H 5.353499 5.746190 4.653221 2.423703 0.000000 16 H 4.647398 5.741835 5.351526 3.593396 1.636641 17 O 5.057798 5.747661 5.196629 3.668472 3.081550 18 H 7.389387 8.223109 7.362003 5.261239 3.749429 19 H 7.333329 7.843272 6.605970 4.235029 2.588226 20 H 6.907004 7.963116 7.235626 5.053416 2.909826 16 17 18 19 20 16 H 0.000000 17 O 2.988195 0.000000 18 H 3.769793 2.633440 0.000000 19 H 3.251950 3.084362 1.780266 0.000000 20 H 2.590298 3.157997 1.786300 1.768044 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 -3.550424 -0.133595 0.111647 2 6 0 -2.151206 0.077719 -0.346470 3 7 0 -1.080887 -0.059341 0.889359 4 6 0 0.335299 -0.041889 0.485868 5 6 0 0.955419 -1.243979 0.182015 6 6 0 2.284799 -1.218759 -0.222666 7 6 0 2.961410 -0.006786 -0.320253 8 6 0 2.316235 1.187582 -0.013715 9 6 0 0.987186 1.177767 0.391990 10 1 0 0.478990 2.106732 0.626722 11 1 0 2.844916 2.128756 -0.089592 12 1 0 3.996993 0.007174 -0.635063 13 1 0 2.788858 -2.146663 -0.459433 14 1 0 0.424393 -2.186762 0.257168 15 1 0 -1.295496 -0.919563 1.401949 16 1 0 -1.271155 0.711283 1.537382 17 8 0 -1.692079 0.313511 -1.394156 18 1 0 -4.225443 0.074336 -0.716020 19 1 0 -3.683126 -1.170819 0.434992 20 1 0 -3.788403 0.514460 0.959138 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3492941 0.7603013 0.7212595 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 497.9754821928 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= 2.63D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999940 0.010932 -0.000285 0.000887 Ang= 1.26 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) = -440.726034800 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 0.000039796 -0.000093329 0.000051200 2 6 -0.000475885 0.000745414 -0.000131223 3 7 0.000379956 -0.000533267 0.000267943 4 6 -0.000136901 -0.000099823 -0.000138345 5 6 0.000085131 0.000095508 0.000176062 6 6 0.000045336 0.000001649 -0.000210640 7 6 -0.000174630 -0.000128269 0.000048189 8 6 0.000105607 0.000098676 0.000157870 9 6 0.000020609 -0.000011309 -0.000119843 10 1 0.000051207 0.000030227 0.000047574 11 1 -0.000003008 -0.000008032 -0.000011588 12 1 0.000011702 0.000013359 -0.000002720 13 1 -0.000017973 -0.000014615 0.000019905 14 1 -0.000003872 -0.000010863 -0.000027405 15 1 -0.000154212 0.000052662 0.000059744 16 1 0.000088847 0.000189178 -0.000053101 17 8 0.000118687 -0.000342143 -0.000141718 18 1 0.000026090 -0.000003815 -0.000036079 19 1 0.000016775 -0.000004715 0.000017504 20 1 -0.000023263 0.000023506 0.000026671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745414 RMS 0.000173437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489185 RMS 0.000084120 Search for a local minimum. Step number 9 out of a maximum of 105 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= -1.14D-05 DEPred=-9.06D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 2.6375D+00 1.5222D-01 Trust test= 1.26D+00 RLast= 5.07D-02 DXMaxT set to 1.57D+00 ITU= 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00235 0.00816 0.01564 0.02169 Eigenvalues --- 0.02190 0.02209 0.02211 0.02213 0.02226 Eigenvalues --- 0.02238 0.02327 0.02381 0.04556 0.06214 Eigenvalues --- 0.07382 0.07532 0.10275 0.12604 0.14338 Eigenvalues --- 0.15828 0.15991 0.16000 0.16001 0.16013 Eigenvalues --- 0.16026 0.16253 0.16377 0.18740 0.22004 Eigenvalues --- 0.22133 0.23668 0.24187 0.25177 0.27506 Eigenvalues --- 0.32354 0.33284 0.34185 0.34321 0.35086 Eigenvalues --- 0.35358 0.35617 0.35665 0.35690 0.36222 Eigenvalues --- 0.41120 0.42698 0.42850 0.45376 0.47056 Eigenvalues --- 0.47230 0.48158 0.48590 1.19908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-5.49921582D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74210 -0.75761 -0.01405 0.02956 Iteration 1 RMS(Cart)= 0.00611939 RMS(Int)= 0.00001256 Iteration 2 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81076 -0.00005 -0.00061 0.00022 -0.00039 2.81038 R2 2.05617 -0.00001 0.00025 -0.00021 0.00004 2.05621 R3 2.06836 0.00000 -0.00022 0.00015 -0.00007 2.06829 R4 2.06564 -0.00002 -0.00010 0.00008 -0.00002 2.06562 R5 3.10033 0.00049 0.00516 0.00015 0.00532 3.10565 R6 2.20705 -0.00037 -0.00032 -0.00037 -0.00069 2.20636 R7 2.78290 -0.00007 0.00080 -0.00083 -0.00002 2.78288 R8 1.93528 -0.00016 0.00046 -0.00073 -0.00027 1.93501 R9 1.93639 -0.00021 0.00085 -0.00117 -0.00032 1.93607 R10 2.61977 0.00008 0.00065 -0.00012 0.00054 2.62031 R11 2.61939 -0.00001 -0.00043 0.00013 -0.00030 2.61909 R12 2.62642 -0.00012 -0.00033 -0.00019 -0.00052 2.62589 R13 2.04970 0.00002 -0.00014 0.00014 -0.00000 2.04970 R14 2.62951 0.00010 0.00049 0.00002 0.00051 2.63002 R15 2.04505 -0.00002 0.00003 -0.00006 -0.00003 2.04501 R16 2.62987 -0.00015 -0.00066 0.00002 -0.00064 2.62923 R17 2.04556 0.00000 -0.00005 0.00005 0.00001 2.04557 R18 2.62601 0.00010 0.00063 -0.00004 0.00059 2.62661 R19 2.04499 -0.00001 0.00007 -0.00007 0.00000 2.04499 R20 2.04958 -0.00007 -0.00010 -0.00009 -0.00019 2.04939 A1 1.89881 0.00006 0.00068 -0.00013 0.00056 1.89937 A2 1.91737 -0.00004 -0.00037 0.00020 -0.00017 1.91720 A3 1.93839 -0.00004 -0.00086 0.00021 -0.00066 1.93774 A4 1.90773 -0.00001 0.00039 -0.00015 0.00024 1.90797 A5 1.91920 -0.00001 -0.00029 0.00004 -0.00025 1.91895 A6 1.88219 0.00003 0.00046 -0.00018 0.00028 1.88247 A7 1.94963 -0.00020 -0.00163 -0.00007 -0.00169 1.94794 A8 2.31147 0.00019 0.00069 0.00129 0.00198 2.31345 A9 2.02208 0.00001 0.00093 -0.00121 -0.00028 2.02180 A10 2.00424 0.00011 0.00078 -0.00005 0.00074 2.00497 A11 1.88651 -0.00009 0.00086 -0.00115 -0.00030 1.88621 A12 1.86754 -0.00005 -0.00103 -0.00004 -0.00106 1.86648 A13 1.92689 -0.00001 -0.00077 0.00085 0.00008 1.92697 A14 1.92083 0.00002 0.00001 0.00012 0.00014 1.92097 A15 1.85070 0.00001 0.00010 0.00025 0.00034 1.85104 A16 2.07138 -0.00005 -0.00023 -0.00036 -0.00060 2.07078 A17 2.07287 0.00011 0.00054 0.00040 0.00094 2.07381 A18 2.13857 -0.00006 -0.00028 -0.00003 -0.00031 2.13826 A19 2.06683 0.00002 0.00012 -0.00000 0.00011 2.06694 A20 2.11707 -0.00004 -0.00027 -0.00003 -0.00030 2.11677 A21 2.09929 0.00001 0.00016 0.00003 0.00019 2.09948 A22 2.09593 0.00002 0.00002 0.00007 0.00009 2.09602 A23 2.08709 0.00001 0.00019 -0.00001 0.00018 2.08727 A24 2.10017 -0.00003 -0.00021 -0.00006 -0.00027 2.09990 A25 2.10208 0.00001 -0.00004 0.00001 -0.00003 2.10205 A26 2.09073 -0.00002 0.00008 -0.00022 -0.00014 2.09059 A27 2.09037 0.00001 -0.00005 0.00022 0.00017 2.09054 A28 2.09629 -0.00002 0.00003 -0.00010 -0.00007 2.09621 A29 2.09958 0.00003 0.00020 0.00010 0.00029 2.09988 A30 2.08732 -0.00000 -0.00023 0.00000 -0.00022 2.08710 A31 2.06665 0.00004 0.00016 0.00005 0.00021 2.06686 A32 2.11604 0.00002 0.00038 -0.00001 0.00037 2.11641 A33 2.10049 -0.00006 -0.00054 -0.00004 -0.00058 2.09991 D1 3.03456 0.00002 0.00346 0.00054 0.00400 3.03857 D2 -0.10990 0.00003 0.00111 0.00354 0.00465 -0.10525 D3 -1.16092 0.00002 0.00412 0.00041 0.00453 -1.15639 D4 1.97780 0.00003 0.00178 0.00341 0.00518 1.98298 D5 0.91985 0.00001 0.00391 0.00045 0.00436 0.92420 D6 -2.22462 0.00002 0.00157 0.00345 0.00501 -2.21961 D7 3.00559 -0.00003 -0.00605 0.00034 -0.00571 2.99989 D8 0.84610 -0.00002 -0.00625 0.00015 -0.00610 0.84001 D9 -1.14034 0.00003 -0.00627 0.00043 -0.00583 -1.14617 D10 -0.13365 -0.00004 -0.00412 -0.00212 -0.00624 -0.13989 D11 -2.29314 -0.00003 -0.00431 -0.00232 -0.00663 -2.29977 D12 2.00361 0.00003 -0.00433 -0.00203 -0.00637 1.99724 D13 -1.56777 0.00002 0.00675 -0.00012 0.00662 -1.56115 D14 1.54586 0.00003 0.00769 0.00012 0.00781 1.55367 D15 0.57010 -0.00002 0.00784 -0.00101 0.00683 0.57693 D16 -2.59946 -0.00002 0.00879 -0.00077 0.00802 -2.59144 D17 2.60717 -0.00001 0.00751 -0.00013 0.00738 2.61456 D18 -0.56238 -0.00000 0.00846 0.00011 0.00857 -0.55381 D19 3.12058 0.00001 -0.00090 0.00233 0.00143 3.12201 D20 -0.02299 0.00000 0.00154 -0.00050 0.00104 -0.02195 D21 0.00806 0.00000 -0.00190 0.00208 0.00018 0.00824 D22 -3.13551 -0.00001 0.00054 -0.00076 -0.00021 -3.13572 D23 -3.12077 -0.00001 -0.00028 -0.00053 -0.00081 -3.12157 D24 0.01969 -0.00000 0.00057 -0.00083 -0.00026 0.01943 D25 -0.00827 0.00000 0.00071 -0.00028 0.00042 -0.00785 D26 3.13218 0.00000 0.00155 -0.00059 0.00097 3.13315 D27 -0.00419 -0.00001 0.00157 -0.00209 -0.00052 -0.00472 D28 3.13597 -0.00001 0.00099 -0.00136 -0.00037 3.13561 D29 3.13936 0.00000 -0.00085 0.00071 -0.00014 3.13922 D30 -0.00366 0.00000 -0.00143 0.00145 0.00002 -0.00364 D31 0.00086 0.00000 -0.00010 0.00037 0.00027 0.00112 D32 3.14063 0.00000 -0.00061 0.00095 0.00034 3.14097 D33 -3.13930 0.00000 0.00048 -0.00037 0.00011 -3.13919 D34 0.00047 0.00000 -0.00003 0.00021 0.00018 0.00065 D35 -0.00108 0.00000 -0.00112 0.00147 0.00035 -0.00073 D36 3.14067 -0.00000 0.00022 -0.00052 -0.00030 3.14037 D37 -3.14085 0.00000 -0.00061 0.00088 0.00028 -3.14057 D38 0.00090 -0.00000 0.00074 -0.00111 -0.00037 0.00053 D39 0.00462 -0.00001 0.00082 -0.00150 -0.00068 0.00394 D40 -3.13585 -0.00001 -0.00002 -0.00120 -0.00122 -3.13707 D41 -3.13713 0.00000 -0.00051 0.00048 -0.00004 -3.13716 D42 0.00559 -0.00000 -0.00135 0.00078 -0.00057 0.00502 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.019200 0.001800 NO RMS Displacement 0.006121 0.001200 NO Predicted change in Energy=-2.749120D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127740 0.228668 0.023661 2 6 0 0.369948 0.555171 1.454205 3 7 0 1.410677 -0.509447 2.150164 4 6 0 1.848233 -0.149427 3.509425 5 6 0 2.980005 0.638019 3.656740 6 6 0 3.375211 0.994673 4.940289 7 6 0 2.638256 0.568169 6.041176 8 6 0 1.503354 -0.217840 5.868031 9 6 0 1.096357 -0.582727 4.590084 10 1 0 0.209907 -1.191794 4.450910 11 1 0 0.932465 -0.549294 6.725527 12 1 0 2.951012 0.848467 7.038852 13 1 0 4.258885 1.604120 5.077390 14 1 0 3.550711 0.970464 2.796364 15 1 0 2.219310 -0.614202 1.530778 16 1 0 0.942444 -1.420646 2.161446 17 8 0 -0.030356 1.403713 2.149126 18 1 0 -0.642712 0.892915 -0.362524 19 1 0 1.048637 0.369725 -0.550766 20 1 0 -0.184323 -0.812338 -0.093591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487187 0.000000 3 N 2.590899 1.643438 0.000000 4 C 3.905586 2.627873 1.472637 0.000000 5 C 4.637051 3.416200 2.459520 1.386607 0.000000 6 C 5.941890 4.623587 3.729151 2.384952 1.389564 7 C 6.529045 5.117196 4.219974 2.747515 2.409814 8 C 6.020659 4.622122 3.730437 2.384668 2.793349 9 C 4.738017 3.414121 2.461174 1.385962 2.430942 10 H 4.650269 3.472426 2.683445 2.158016 3.413555 11 H 6.794691 5.415081 4.600459 3.367764 3.875511 12 H 7.587352 6.159236 5.302436 3.829982 3.388776 13 H 6.670713 5.417712 4.598707 3.368187 2.141759 14 H 4.467087 3.477228 2.680943 2.158945 1.084654 15 H 2.712286 2.189392 1.023963 2.066097 2.581943 16 H 2.820302 2.175269 1.024526 2.062401 3.259703 17 O 2.433788 1.167554 2.395154 2.791373 3.452747 18 H 1.088099 2.107144 3.535057 4.720516 5.416967 19 H 1.094493 2.124834 2.863396 4.170615 4.637378 20 H 1.093081 2.138450 2.769514 4.189566 5.116785 6 7 8 9 10 6 C 0.000000 7 C 1.391747 0.000000 8 C 2.415521 1.391328 0.000000 9 C 2.793566 2.409913 1.389941 0.000000 10 H 3.878051 3.394598 2.151702 1.084493 0.000000 11 H 3.396751 2.150996 1.082162 2.141984 2.471595 12 H 2.145993 1.082470 2.145588 3.388882 4.286462 13 H 1.082175 2.151399 3.396705 3.875739 4.960225 14 H 2.151233 3.394587 3.877999 3.413750 4.309739 15 H 3.943267 4.681581 4.413780 3.259044 3.591445 16 H 4.412946 4.677976 3.937021 2.573729 2.414669 17 O 4.422194 4.792461 4.337275 3.342710 3.477441 18 H 6.653862 7.202609 6.682753 5.452541 5.314331 19 H 5.996265 6.783801 6.461652 5.228554 5.306465 20 H 6.424603 6.892613 6.224357 4.861037 4.577324 11 12 13 14 15 11 H 0.000000 12 H 2.475164 0.000000 13 H 4.291692 2.475657 0.000000 14 H 4.960162 4.286400 2.471055 0.000000 15 H 5.352159 5.745752 4.653953 2.426006 0.000000 16 H 4.646525 5.742151 5.352637 3.594939 1.636606 17 O 5.068009 5.753805 5.197354 3.664787 3.084694 18 H 7.402811 8.227830 7.356910 5.250655 3.747954 19 H 7.335021 7.839038 6.595875 4.221911 2.582908 20 H 6.914968 7.966200 7.233286 5.047841 2.907797 16 17 18 19 20 16 H 0.000000 17 O 2.987222 0.000000 18 H 3.773024 2.635199 0.000000 19 H 3.251584 3.085899 1.780400 0.000000 20 H 2.593229 3.156639 1.786151 1.768184 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 -3.550755 -0.136771 0.115087 2 6 0 -2.153730 0.076657 -0.348049 3 7 0 -1.080018 -0.047955 0.889893 4 6 0 0.335928 -0.035944 0.485402 5 6 0 0.952182 -1.241618 0.186634 6 6 0 2.281583 -1.222759 -0.217378 7 6 0 2.962598 -0.013374 -0.320165 8 6 0 2.321649 1.184284 -0.019176 9 6 0 0.992283 1.180748 0.386667 10 1 0 0.488092 2.112607 0.618088 11 1 0 2.853441 2.123405 -0.098705 12 1 0 3.998291 -0.004586 -0.634813 13 1 0 2.782713 -2.153314 -0.449840 14 1 0 0.417708 -2.182127 0.265724 15 1 0 -1.294957 -0.902170 1.412020 16 1 0 -1.269600 0.730055 1.528964 17 8 0 -1.696253 0.307135 -1.397229 18 1 0 -4.228925 0.058413 -0.713133 19 1 0 -3.677139 -1.170889 0.450557 20 1 0 -3.789898 0.519880 0.955591 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3476891 0.7594510 0.7206315 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 497.8428346944 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= 2.63D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.003044 -0.000214 0.000419 Ang= 0.35 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) = -440.726037892 A.U. after 9 cycles NFock= 9 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 0.000014965 -0.000021691 0.000008918 2 6 -0.000176076 0.000304206 -0.000041462 3 7 0.000176819 -0.000251257 0.000278826 4 6 -0.000009148 -0.000005893 -0.000286164 5 6 -0.000021460 -0.000016175 0.000074832 6 6 0.000000950 0.000029421 -0.000006976 7 6 0.000007705 0.000014228 -0.000012580 8 6 -0.000028904 -0.000048023 -0.000035306 9 6 -0.000003379 0.000021674 0.000051155 10 1 -0.000013003 0.000012205 -0.000012160 11 1 0.000001713 0.000003227 -0.000008364 12 1 0.000013922 0.000005867 -0.000002945 13 1 -0.000007686 -0.000001983 0.000009315 14 1 0.000009043 -0.000003877 -0.000015311 15 1 -0.000104925 0.000040815 0.000030189 16 1 0.000059420 0.000097990 -0.000025371 17 8 0.000064241 -0.000172387 -0.000006739 18 1 0.000023507 0.000007131 -0.000005508 19 1 0.000004386 -0.000017887 -0.000009858 20 1 -0.000012092 0.000002409 0.000015509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304206 RMS 0.000087494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237723 RMS 0.000044483 Search for a local minimum. Step number 10 out of a maximum of 105 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= -3.09D-06 DEPred=-2.75D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 2.6375D+00 8.2221D-02 Trust test= 1.12D+00 RLast= 2.74D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00226 0.00708 0.01600 0.02183 Eigenvalues --- 0.02194 0.02209 0.02211 0.02220 0.02227 Eigenvalues --- 0.02246 0.02348 0.02390 0.04389 0.06183 Eigenvalues --- 0.07356 0.07484 0.09883 0.11588 0.13883 Eigenvalues --- 0.15862 0.15996 0.16000 0.16001 0.16013 Eigenvalues --- 0.16036 0.16190 0.16478 0.19613 0.21987 Eigenvalues --- 0.22258 0.23601 0.24255 0.25198 0.27826 Eigenvalues --- 0.32992 0.34148 0.34323 0.34633 0.35177 Eigenvalues --- 0.35432 0.35613 0.35666 0.35704 0.36268 Eigenvalues --- 0.41141 0.42706 0.42764 0.44782 0.47194 Eigenvalues --- 0.47295 0.48144 0.49175 1.18950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-1.26651603D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34456 -0.21875 -0.15041 0.00101 0.02359 Iteration 1 RMS(Cart)= 0.00180492 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81038 -0.00001 -0.00021 0.00007 -0.00015 2.81023 R2 2.05621 -0.00001 0.00006 -0.00006 -0.00000 2.05621 R3 2.06829 0.00001 -0.00005 0.00005 -0.00000 2.06829 R4 2.06562 -0.00000 -0.00004 0.00005 0.00001 2.06563 R5 3.10565 0.00013 0.00240 -0.00025 0.00215 3.10780 R6 2.20636 -0.00015 -0.00022 -0.00005 -0.00027 2.20609 R7 2.78288 -0.00024 0.00021 -0.00082 -0.00061 2.78228 R8 1.93501 -0.00011 0.00010 -0.00022 -0.00012 1.93489 R9 1.93607 -0.00011 0.00017 -0.00027 -0.00011 1.93597 R10 2.62031 -0.00001 0.00029 -0.00013 0.00015 2.62046 R11 2.61909 0.00001 -0.00012 0.00009 -0.00004 2.61905 R12 2.62589 -0.00001 -0.00022 0.00008 -0.00014 2.62576 R13 2.04970 0.00002 -0.00001 0.00005 0.00004 2.04974 R14 2.63002 -0.00002 0.00024 -0.00014 0.00010 2.63012 R15 2.04501 -0.00001 -0.00001 0.00000 -0.00001 2.04500 R16 2.62923 0.00003 -0.00033 0.00023 -0.00010 2.62913 R17 2.04557 0.00000 -0.00000 0.00001 0.00001 2.04558 R18 2.62661 -0.00004 0.00030 -0.00022 0.00008 2.62669 R19 2.04499 -0.00001 0.00002 -0.00003 -0.00002 2.04497 R20 2.04939 0.00001 -0.00012 0.00010 -0.00002 2.04937 A1 1.89937 0.00001 0.00039 -0.00016 0.00023 1.89960 A2 1.91720 0.00002 -0.00017 0.00028 0.00011 1.91731 A3 1.93774 -0.00003 -0.00037 -0.00005 -0.00043 1.93731 A4 1.90797 -0.00001 0.00007 -0.00003 0.00005 1.90801 A5 1.91895 0.00001 -0.00010 0.00007 -0.00003 1.91892 A6 1.88247 0.00000 0.00019 -0.00011 0.00008 1.88254 A7 1.94794 -0.00003 -0.00087 0.00029 -0.00058 1.94736 A8 2.31345 0.00012 0.00050 0.00032 0.00082 2.31427 A9 2.02180 -0.00009 0.00036 -0.00061 -0.00024 2.02155 A10 2.00497 -0.00012 0.00059 -0.00092 -0.00033 2.00464 A11 1.88621 0.00000 -0.00021 -0.00008 -0.00029 1.88592 A12 1.86648 0.00003 -0.00035 0.00019 -0.00016 1.86631 A13 1.92697 0.00006 -0.00033 0.00057 0.00024 1.92721 A14 1.92097 0.00005 0.00026 0.00013 0.00039 1.92136 A15 1.85104 -0.00001 -0.00001 0.00018 0.00017 1.85121 A16 2.07078 0.00007 -0.00023 0.00035 0.00012 2.07090 A17 2.07381 -0.00006 0.00044 -0.00040 0.00004 2.07386 A18 2.13826 -0.00001 -0.00020 0.00003 -0.00017 2.13809 A19 2.06694 0.00002 0.00009 0.00002 0.00011 2.06705 A20 2.11677 -0.00001 -0.00017 0.00002 -0.00016 2.11661 A21 2.09948 -0.00000 0.00008 -0.00004 0.00004 2.09952 A22 2.09602 -0.00001 0.00002 -0.00005 -0.00003 2.09599 A23 2.08727 0.00002 0.00011 0.00002 0.00014 2.08740 A24 2.09990 -0.00000 -0.00013 0.00002 -0.00011 2.09979 A25 2.10205 0.00000 0.00000 0.00001 0.00001 2.10206 A26 2.09059 -0.00002 -0.00004 -0.00009 -0.00014 2.09045 A27 2.09054 0.00001 0.00004 0.00008 0.00013 2.09067 A28 2.09621 -0.00000 -0.00003 0.00000 -0.00003 2.09618 A29 2.09988 0.00000 0.00012 -0.00004 0.00009 2.09996 A30 2.08710 -0.00000 -0.00009 0.00003 -0.00006 2.08704 A31 2.06686 0.00001 0.00013 -0.00002 0.00010 2.06697 A32 2.11641 -0.00001 0.00020 -0.00020 -0.00000 2.11641 A33 2.09991 0.00001 -0.00032 0.00022 -0.00010 2.09981 D1 3.03857 0.00001 0.00226 0.00079 0.00305 3.04162 D2 -0.10525 0.00002 0.00164 0.00138 0.00302 -0.10223 D3 -1.15639 0.00002 0.00248 0.00083 0.00331 -1.15308 D4 1.98298 0.00002 0.00186 0.00142 0.00328 1.98626 D5 0.92420 0.00001 0.00237 0.00084 0.00321 0.92741 D6 -2.21961 0.00002 0.00175 0.00143 0.00317 -2.21644 D7 2.99989 -0.00001 -0.00374 0.00075 -0.00298 2.99690 D8 0.84001 0.00000 -0.00356 0.00072 -0.00284 0.83716 D9 -1.14617 0.00000 -0.00327 0.00045 -0.00282 -1.14899 D10 -0.13989 -0.00002 -0.00322 0.00026 -0.00296 -0.14285 D11 -2.29977 -0.00000 -0.00304 0.00023 -0.00282 -2.30259 D12 1.99724 -0.00000 -0.00275 -0.00004 -0.00280 1.99444 D13 -1.56115 0.00001 0.00010 0.00031 0.00040 -1.56074 D14 1.55367 -0.00001 0.00084 -0.00063 0.00021 1.55387 D15 0.57693 -0.00003 -0.00001 -0.00003 -0.00003 0.57690 D16 -2.59144 -0.00005 0.00073 -0.00097 -0.00023 -2.59167 D17 2.61456 0.00001 -0.00006 0.00062 0.00056 2.61511 D18 -0.55381 -0.00000 0.00068 -0.00032 0.00036 -0.55346 D19 3.12201 -0.00002 0.00034 -0.00082 -0.00048 3.12153 D20 -0.02195 -0.00001 0.00070 -0.00093 -0.00024 -0.02219 D21 0.00824 -0.00000 -0.00044 0.00016 -0.00028 0.00796 D22 -3.13572 0.00000 -0.00008 0.00005 -0.00003 -3.13576 D23 -3.12157 0.00001 -0.00045 0.00059 0.00014 -3.12143 D24 0.01943 0.00000 -0.00019 0.00022 0.00003 0.01946 D25 -0.00785 -0.00001 0.00032 -0.00039 -0.00006 -0.00791 D26 3.13315 -0.00001 0.00058 -0.00075 -0.00017 3.13298 D27 -0.00472 0.00001 0.00025 0.00014 0.00039 -0.00433 D28 3.13561 0.00000 0.00010 0.00004 0.00014 3.13575 D29 3.13922 0.00000 -0.00010 0.00025 0.00015 3.13937 D30 -0.00364 -0.00000 -0.00025 0.00015 -0.00009 -0.00374 D31 0.00112 -0.00000 0.00004 -0.00021 -0.00017 0.00095 D32 3.14097 -0.00000 -0.00005 -0.00013 -0.00018 3.14079 D33 -3.13919 -0.00000 0.00018 -0.00011 0.00007 -3.13911 D34 0.00065 0.00000 0.00009 -0.00003 0.00007 0.00072 D35 -0.00073 -0.00000 -0.00016 -0.00002 -0.00017 -0.00090 D36 3.14037 0.00001 -0.00002 0.00020 0.00018 3.14055 D37 -3.14057 -0.00000 -0.00007 -0.00010 -0.00017 -3.14073 D38 0.00053 0.00001 0.00007 0.00012 0.00019 0.00072 D39 0.00394 0.00001 -0.00002 0.00031 0.00029 0.00423 D40 -3.13707 0.00002 -0.00027 0.00067 0.00040 -3.13667 D41 -3.13716 -0.00000 -0.00015 0.00009 -0.00006 -3.13723 D42 0.00502 0.00001 -0.00041 0.00045 0.00005 0.00506 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.006322 0.001800 NO RMS Displacement 0.001805 0.001200 NO Predicted change in Energy=-6.295445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129023 0.229930 0.023446 2 6 0 0.368323 0.554790 1.454772 3 7 0 1.409981 -0.510659 2.150761 4 6 0 1.847951 -0.150252 3.509439 5 6 0 2.979566 0.637661 3.656220 6 6 0 3.374888 0.995203 4.939407 7 6 0 2.638476 0.568742 6.040741 8 6 0 1.503966 -0.217894 5.868292 9 6 0 1.096644 -0.583327 4.590560 10 1 0 0.210252 -1.192596 4.451981 11 1 0 0.933380 -0.549199 6.726037 12 1 0 2.951525 0.849671 7.038154 13 1 0 4.258308 1.605100 5.076105 14 1 0 3.549869 0.969909 2.795476 15 1 0 2.218160 -0.615296 1.530865 16 1 0 0.941566 -1.421700 2.162165 17 8 0 -0.033672 1.401448 2.150776 18 1 0 -0.639366 0.895687 -0.364244 19 1 0 1.051546 0.369644 -0.548694 20 1 0 -0.184623 -0.810474 -0.094972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487109 0.000000 3 N 2.591292 1.644577 0.000000 4 C 3.905304 2.628315 1.472317 0.000000 5 C 4.635611 3.416407 2.459399 1.386688 0.000000 6 C 5.940366 4.623427 3.728944 2.385040 1.389491 7 C 6.528399 5.117119 4.219746 2.747613 2.409778 8 C 6.021067 4.622325 3.730226 2.384762 2.793319 9 C 4.738798 3.414517 2.460910 1.385943 2.430884 10 H 4.652107 3.472982 2.683282 2.157990 3.413528 11 H 6.795495 5.415193 4.600194 3.367804 3.875473 12 H 7.586615 6.159062 5.302213 3.830085 3.388688 13 H 6.668692 5.417489 4.598590 3.368312 2.141773 14 H 4.464740 3.477362 2.680832 2.158942 1.084673 15 H 2.711312 2.190157 1.023901 2.065932 2.582010 16 H 2.821742 2.176126 1.024470 2.062343 3.259848 17 O 2.434021 1.167412 2.395889 2.791817 3.453887 18 H 1.088099 2.107242 3.535942 4.720822 5.415476 19 H 1.094492 2.124841 2.861899 4.168092 4.633616 20 H 1.093086 2.138084 2.770554 4.190349 5.116701 6 7 8 9 10 6 C 0.000000 7 C 1.391801 0.000000 8 C 2.415529 1.391276 0.000000 9 C 2.793537 2.409883 1.389983 0.000000 10 H 3.878011 3.394516 2.151668 1.084482 0.000000 11 H 3.396791 2.150994 1.082154 2.141981 2.471478 12 H 2.145962 1.082475 2.145624 3.388921 4.286458 13 H 1.082170 2.151375 3.396655 3.875704 4.960180 14 H 2.151209 3.394602 3.877989 3.413676 4.309696 15 H 3.943334 4.681623 4.413760 3.258919 3.591363 16 H 4.413111 4.678110 3.937108 2.573717 2.414656 17 O 4.422643 4.792244 4.336649 3.342078 3.476220 18 H 6.652282 7.202429 6.684194 5.454475 5.317782 19 H 5.992369 6.780755 6.459690 5.227056 5.306140 20 H 6.424606 6.893410 6.225994 4.862864 4.580036 11 12 13 14 15 11 H 0.000000 12 H 2.475312 0.000000 13 H 4.291670 2.475478 0.000000 14 H 4.960143 4.286349 2.471158 0.000000 15 H 5.352088 5.745797 4.654147 2.426018 0.000000 16 H 4.646531 5.742328 5.352881 3.595014 1.636619 17 O 5.066875 5.753461 5.198087 3.666555 3.085821 18 H 7.404952 8.227522 7.354446 5.247764 3.746994 19 H 7.333481 7.835854 6.591512 4.217275 2.579856 20 H 6.916962 7.966994 7.232888 5.046869 2.907715 16 17 18 19 20 16 H 0.000000 17 O 2.986868 0.000000 18 H 3.775232 2.635904 0.000000 19 H 3.251118 3.086981 1.780429 0.000000 20 H 2.595490 3.155752 1.786137 1.768235 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 -3.550360 -0.139409 0.114352 2 6 0 -2.153902 0.077984 -0.348401 3 7 0 -1.079720 -0.048119 0.890496 4 6 0 0.335863 -0.036307 0.485895 5 6 0 0.951675 -1.241909 0.185555 6 6 0 2.280784 -1.223145 -0.219168 7 6 0 2.962317 -0.013884 -0.320709 8 6 0 2.322059 1.183635 -0.017947 9 6 0 0.992758 1.180160 0.388257 10 1 0 0.489048 2.112014 0.620693 11 1 0 2.854111 2.122670 -0.096641 12 1 0 3.997888 -0.005302 -0.635785 13 1 0 2.781525 -2.153565 -0.452978 14 1 0 0.416789 -2.182274 0.263834 15 1 0 -1.295218 -0.902739 1.411609 16 1 0 -1.269327 0.729380 1.530092 17 8 0 -1.696218 0.312132 -1.396518 18 1 0 -4.229052 0.053600 -0.713949 19 1 0 -3.673873 -1.173736 0.450244 20 1 0 -3.791273 0.516986 0.954556 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3462426 0.7595382 0.7206821 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 497.8337199616 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= 2.63D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000723 -0.000014 0.000048 Ang= -0.08 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) = -440.726038821 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015539 0.000003941 -0.000006327 2 6 -0.000051030 0.000156478 -0.000042147 3 7 0.000094584 -0.000131843 0.000143972 4 6 0.000031628 0.000004446 -0.000182594 5 6 -0.000057573 -0.000010072 0.000004184 6 6 -0.000001039 -0.000003900 0.000048476 7 6 0.000049734 0.000038151 -0.000018746 8 6 -0.000061249 -0.000040426 -0.000068551 9 6 -0.000006983 0.000022599 0.000093313 10 1 -0.000013790 0.000001713 -0.000019486 11 1 0.000007212 -0.000001269 0.000000238 12 1 0.000001917 -0.000000129 -0.000000931 13 1 -0.000004545 0.000001508 -0.000002019 14 1 0.000011076 -0.000005137 -0.000004193 15 1 -0.000075200 0.000027607 0.000025896 16 1 0.000043523 0.000072634 -0.000007881 17 8 0.000025909 -0.000111903 0.000027588 18 1 0.000009532 0.000004555 0.000007861 19 1 -0.000005642 -0.000024955 -0.000004008 20 1 -0.000013604 -0.000003997 0.000005357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182594 RMS 0.000053258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149587 RMS 0.000031382 Search for a local minimum. Step number 11 out of a maximum of 105 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= -9.30D-07 DEPred=-6.30D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.09D-02 DXMaxT set to 1.57D+00 ITU= 0 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00204 0.00477 0.01586 0.02175 Eigenvalues --- 0.02190 0.02211 0.02211 0.02216 0.02226 Eigenvalues --- 0.02255 0.02345 0.02494 0.04449 0.06059 Eigenvalues --- 0.07267 0.07455 0.09723 0.11747 0.13699 Eigenvalues --- 0.15787 0.16000 0.16001 0.16008 0.16023 Eigenvalues --- 0.16057 0.16222 0.16611 0.19208 0.22013 Eigenvalues --- 0.22273 0.23589 0.24318 0.25470 0.28618 Eigenvalues --- 0.32295 0.33645 0.34323 0.34347 0.35121 Eigenvalues --- 0.35349 0.35617 0.35667 0.35693 0.36375 Eigenvalues --- 0.41146 0.42687 0.42834 0.43808 0.47135 Eigenvalues --- 0.47335 0.47800 0.48330 1.18040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-1.30661651D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.98931 -1.85454 -0.53487 0.41475 -0.01740 RFO-DIIS coefs: 0.00274 Iteration 1 RMS(Cart)= 0.00419944 RMS(Int)= 0.00000876 Iteration 2 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81023 0.00000 0.00001 -0.00016 -0.00015 2.81007 R2 2.05621 -0.00001 -0.00012 0.00011 -0.00001 2.05620 R3 2.06829 -0.00001 0.00012 -0.00018 -0.00006 2.06823 R4 2.06563 0.00001 0.00009 -0.00002 0.00007 2.06570 R5 3.10780 0.00003 0.00217 0.00017 0.00234 3.11014 R6 2.20609 -0.00007 -0.00040 0.00010 -0.00030 2.20579 R7 2.78228 -0.00015 -0.00140 0.00040 -0.00101 2.78127 R8 1.93489 -0.00008 -0.00022 -0.00006 -0.00028 1.93462 R9 1.93597 -0.00008 -0.00038 0.00014 -0.00024 1.93573 R10 2.62046 -0.00003 0.00006 -0.00003 0.00003 2.62050 R11 2.61905 0.00003 0.00016 0.00000 0.00016 2.61921 R12 2.62576 0.00002 -0.00016 0.00016 -0.00001 2.62575 R13 2.04974 0.00001 0.00016 -0.00009 0.00007 2.04980 R14 2.63012 -0.00003 0.00002 -0.00007 -0.00006 2.63007 R15 2.04500 -0.00000 -0.00003 0.00002 -0.00001 2.04499 R16 2.62913 0.00005 0.00007 0.00003 0.00010 2.62923 R17 2.04558 -0.00000 0.00005 -0.00005 0.00000 2.04559 R18 2.62669 -0.00006 -0.00006 -0.00010 -0.00016 2.62653 R19 2.04497 -0.00000 -0.00006 0.00005 -0.00002 2.04496 R20 2.04937 0.00001 -0.00004 0.00005 0.00001 2.04939 A1 1.89960 -0.00001 0.00019 -0.00013 0.00006 1.89966 A2 1.91731 0.00003 0.00043 0.00014 0.00057 1.91788 A3 1.93731 -0.00001 -0.00052 -0.00023 -0.00075 1.93656 A4 1.90801 0.00000 -0.00010 0.00034 0.00024 1.90825 A5 1.91892 0.00000 0.00006 -0.00016 -0.00010 1.91882 A6 1.88254 -0.00001 -0.00005 0.00004 -0.00000 1.88254 A7 1.94736 0.00003 -0.00057 0.00017 -0.00039 1.94696 A8 2.31427 0.00007 0.00132 -0.00034 0.00098 2.31525 A9 2.02155 -0.00010 -0.00075 0.00017 -0.00058 2.02097 A10 2.00464 -0.00011 -0.00061 -0.00005 -0.00066 2.00398 A11 1.88592 0.00001 -0.00113 0.00068 -0.00045 1.88547 A12 1.86631 0.00003 -0.00002 -0.00015 -0.00017 1.86614 A13 1.92721 0.00005 0.00089 -0.00042 0.00047 1.92768 A14 1.92136 0.00003 0.00063 -0.00005 0.00058 1.92194 A15 1.85121 -0.00001 0.00026 0.00002 0.00028 1.85149 A16 2.07090 0.00005 0.00014 0.00012 0.00026 2.07116 A17 2.07386 -0.00004 0.00012 -0.00015 -0.00002 2.07383 A18 2.13809 -0.00000 -0.00027 0.00002 -0.00026 2.13784 A19 2.06705 0.00000 0.00021 -0.00003 0.00018 2.06723 A20 2.11661 -0.00000 -0.00022 0.00008 -0.00014 2.11647 A21 2.09952 -0.00000 0.00000 -0.00004 -0.00004 2.09948 A22 2.09599 -0.00001 -0.00005 0.00001 -0.00005 2.09594 A23 2.08740 0.00000 0.00020 -0.00011 0.00009 2.08749 A24 2.09979 0.00000 -0.00015 0.00011 -0.00004 2.09975 A25 2.10206 -0.00000 0.00003 -0.00005 -0.00002 2.10203 A26 2.09045 -0.00000 -0.00034 0.00024 -0.00010 2.09036 A27 2.09067 0.00000 0.00031 -0.00019 0.00012 2.09079 A28 2.09618 0.00000 -0.00007 0.00009 0.00001 2.09620 A29 2.09996 -0.00001 0.00010 -0.00012 -0.00002 2.09994 A30 2.08704 0.00000 -0.00003 0.00003 0.00001 2.08705 A31 2.06697 0.00000 0.00016 -0.00003 0.00013 2.06710 A32 2.11641 -0.00002 -0.00013 -0.00009 -0.00022 2.11620 A33 2.09981 0.00002 -0.00003 0.00011 0.00009 2.09989 D1 3.04162 -0.00000 0.00537 0.00002 0.00539 3.04701 D2 -0.10223 0.00001 0.00550 0.00107 0.00657 -0.09566 D3 -1.15308 0.00001 0.00562 0.00044 0.00606 -1.14702 D4 1.98626 0.00003 0.00575 0.00149 0.00724 1.99350 D5 0.92741 0.00001 0.00551 0.00044 0.00595 0.93336 D6 -2.21644 0.00002 0.00564 0.00150 0.00713 -2.20930 D7 2.99690 0.00001 -0.00398 0.00137 -0.00261 2.99429 D8 0.83716 0.00001 -0.00384 0.00143 -0.00241 0.83476 D9 -1.14899 -0.00000 -0.00359 0.00116 -0.00243 -1.15142 D10 -0.14285 -0.00001 -0.00409 0.00051 -0.00358 -0.14642 D11 -2.30259 -0.00000 -0.00395 0.00057 -0.00338 -2.30596 D12 1.99444 -0.00001 -0.00370 0.00030 -0.00340 1.99105 D13 -1.56074 -0.00000 -0.00637 -0.00023 -0.00659 -1.56733 D14 1.55387 -0.00002 -0.00681 -0.00068 -0.00749 1.54638 D15 0.57690 -0.00002 -0.00761 0.00030 -0.00731 0.56959 D16 -2.59167 -0.00004 -0.00806 -0.00015 -0.00821 -2.59988 D17 2.61511 0.00001 -0.00639 0.00005 -0.00634 2.60877 D18 -0.55346 -0.00000 -0.00683 -0.00041 -0.00724 -0.56070 D19 3.12153 -0.00001 -0.00007 -0.00066 -0.00073 3.12080 D20 -0.02219 -0.00001 -0.00094 -0.00024 -0.00118 -0.02337 D21 0.00796 0.00001 0.00039 -0.00019 0.00020 0.00816 D22 -3.13576 0.00000 -0.00049 0.00024 -0.00025 -3.13601 D23 -3.12143 0.00001 0.00012 0.00054 0.00066 -3.12077 D24 0.01946 0.00000 -0.00050 0.00072 0.00021 0.01967 D25 -0.00791 -0.00000 -0.00033 0.00007 -0.00026 -0.00817 D26 3.13298 -0.00001 -0.00096 0.00025 -0.00071 3.13227 D27 -0.00433 -0.00000 -0.00007 0.00001 -0.00006 -0.00439 D28 3.13575 -0.00000 -0.00027 0.00023 -0.00004 3.13571 D29 3.13937 0.00000 0.00080 -0.00042 0.00038 3.13976 D30 -0.00374 0.00000 0.00060 -0.00019 0.00041 -0.00333 D31 0.00095 0.00000 -0.00029 0.00029 0.00000 0.00096 D32 3.14079 0.00000 -0.00001 -0.00005 -0.00006 3.14073 D33 -3.13911 -0.00000 -0.00008 0.00006 -0.00002 -3.13913 D34 0.00072 -0.00000 0.00020 -0.00028 -0.00008 0.00064 D35 -0.00090 0.00000 0.00034 -0.00041 -0.00007 -0.00097 D36 3.14055 0.00000 0.00020 -0.00016 0.00004 3.14059 D37 -3.14073 0.00000 0.00006 -0.00007 -0.00001 -3.14074 D38 0.00072 0.00000 -0.00008 0.00018 0.00011 0.00082 D39 0.00423 0.00000 -0.00003 0.00023 0.00020 0.00442 D40 -3.13667 0.00001 0.00058 0.00006 0.00064 -3.13603 D41 -3.13723 0.00000 0.00010 -0.00002 0.00008 -3.13714 D42 0.00506 0.00001 0.00072 -0.00019 0.00053 0.00559 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.017298 0.001800 NO RMS Displacement 0.004201 0.001200 NO Predicted change in Energy=-4.727307D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128161 0.230677 0.024433 2 6 0 0.364528 0.552046 1.456950 3 7 0 1.412405 -0.511031 2.150149 4 6 0 1.849639 -0.150751 3.508519 5 6 0 2.982266 0.635570 3.656205 6 6 0 3.376486 0.993820 4.939528 7 6 0 2.637928 0.569673 6.040281 8 6 0 1.502357 -0.215352 5.867068 9 6 0 1.096158 -0.581340 4.589228 10 1 0 0.208656 -1.188837 4.449937 11 1 0 0.930066 -0.544833 6.724369 12 1 0 2.950198 0.851125 7.037793 13 1 0 4.260676 1.602453 5.076833 14 1 0 3.554472 0.965737 2.795878 15 1 0 2.220110 -0.610442 1.529017 16 1 0 0.947964 -1.423982 2.160024 17 8 0 -0.042825 1.392982 2.156497 18 1 0 -0.639713 0.897077 -0.363155 19 1 0 1.051599 0.371328 -0.545941 20 1 0 -0.185368 -0.809533 -0.096325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487028 0.000000 3 N 2.591926 1.645815 0.000000 4 C 3.904847 2.628387 1.471783 0.000000 5 C 4.636768 3.419979 2.459138 1.386707 0.000000 6 C 5.940721 4.625518 3.728650 2.385182 1.389486 7 C 6.527196 5.116209 4.219355 2.747768 2.409716 8 C 6.018616 4.618733 3.729746 2.384854 2.793227 9 C 4.736428 3.410428 2.460501 1.386028 2.430804 10 H 4.648289 3.465969 2.682808 2.157942 3.413413 11 H 6.792173 5.410054 4.599705 3.367878 3.875372 12 H 7.585254 6.158000 5.301825 3.830243 3.388604 13 H 6.669797 5.420967 4.598363 3.368447 2.141817 14 H 4.467755 3.484195 2.680721 2.158903 1.084708 15 H 2.710628 2.190835 1.023755 2.065671 2.580379 16 H 2.823247 2.177016 1.024344 2.062177 3.258634 17 O 2.434314 1.167252 2.396457 2.791505 3.460344 18 H 1.088092 2.107209 3.537041 4.720666 5.416861 19 H 1.094461 2.125158 2.859657 4.165103 4.631990 20 H 1.093124 2.137508 2.772837 4.191676 5.118955 6 7 8 9 10 6 C 0.000000 7 C 1.391771 0.000000 8 C 2.415531 1.391326 0.000000 9 C 2.793517 2.409863 1.389899 0.000000 10 H 3.877995 3.394542 2.151649 1.084488 0.000000 11 H 3.396775 2.151021 1.082146 2.141902 2.471480 12 H 2.145880 1.082478 2.145744 3.388937 4.286549 13 H 1.082163 2.151320 3.396647 3.875678 4.960158 14 H 2.151210 3.394565 3.877932 3.413629 4.309593 15 H 3.942392 4.681747 4.414743 3.260217 3.593364 16 H 4.412384 4.678358 3.938313 2.575469 2.417762 17 O 4.426770 4.790414 4.329280 3.333679 3.462500 18 H 6.652644 7.200981 6.681440 5.452070 5.313815 19 H 5.990240 6.777470 6.455545 5.222980 5.301270 20 H 6.426407 6.894283 6.226035 4.863002 4.579042 11 12 13 14 15 11 H 0.000000 12 H 2.475453 0.000000 13 H 4.291639 2.475320 0.000000 14 H 4.960078 4.286272 2.471212 0.000000 15 H 5.353523 5.745940 4.652722 2.422768 0.000000 16 H 4.648276 5.742620 5.351742 3.592903 1.636573 17 O 5.056393 5.751422 5.205033 3.678573 3.086797 18 H 7.401102 8.225790 7.355600 5.251229 3.745867 19 H 7.328815 7.832491 6.590101 4.217280 2.575799 20 H 6.916366 7.967760 7.235091 5.050032 2.909930 16 17 18 19 20 16 H 0.000000 17 O 2.986129 0.000000 18 H 3.778157 2.636445 0.000000 19 H 3.249018 3.089451 1.780550 0.000000 20 H 2.598672 3.153822 1.786098 1.768240 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 -3.549780 -0.145090 0.110375 2 6 0 -2.153652 0.083396 -0.347744 3 7 0 -1.079450 -0.062584 0.890596 4 6 0 0.335612 -0.044092 0.486362 5 6 0 0.954100 -1.245362 0.174305 6 6 0 2.282926 -1.219889 -0.230966 7 6 0 2.961669 -0.008227 -0.321575 8 6 0 2.318847 1.184992 -0.007253 9 6 0 0.989849 1.174721 0.399535 10 1 0 0.483917 2.103229 0.640408 11 1 0 2.848725 2.125915 -0.077497 12 1 0 3.997053 0.005523 -0.637090 13 1 0 2.785647 -2.146925 -0.473770 14 1 0 0.421453 -2.187679 0.244432 15 1 0 -1.295408 -0.925524 1.397323 16 1 0 -1.269755 0.704408 1.542353 17 8 0 -1.695105 0.337988 -1.390525 18 1 0 -4.228202 0.055793 -0.716266 19 1 0 -3.670205 -1.183720 0.433780 20 1 0 -3.793679 0.500467 0.958130 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3444748 0.7600091 0.7207605 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 497.8525058099 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= 2.64D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999981 -0.006212 0.000060 -0.000303 Ang= -0.71 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) = -440.726040230 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 0.000033759 0.000044139 -0.000016756 2 6 0.000032865 -0.000055698 -0.000002610 3 7 -0.000033381 0.000023992 -0.000061544 4 6 0.000054350 0.000037143 0.000035780 5 6 -0.000030255 -0.000017301 -0.000052040 6 6 -0.000014257 -0.000003168 0.000057837 7 6 0.000045256 0.000024262 -0.000019457 8 6 -0.000028138 -0.000019562 -0.000033301 9 6 -0.000016093 0.000005995 0.000033216 10 1 0.000002591 -0.000007397 -0.000005667 11 1 0.000002999 0.000000821 0.000006141 12 1 -0.000011423 -0.000005496 0.000002759 13 1 0.000002325 -0.000000544 -0.000009751 14 1 0.000002410 0.000001808 0.000007154 15 1 0.000018732 -0.000005287 0.000016122 16 1 -0.000003237 -0.000007346 0.000000689 17 8 -0.000023209 0.000014282 0.000025822 18 1 -0.000008303 -0.000002422 0.000008655 19 1 -0.000011085 -0.000023564 0.000005290 20 1 -0.000015906 -0.000004656 0.000001661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061544 RMS 0.000024679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033902 RMS 0.000012262 Search for a local minimum. Step number 12 out of a maximum of 105 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= -1.41D-06 DEPred=-4.73D-07 R= 2.98D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 2.6375D+00 7.5292D-02 Trust test= 2.98D+00 RLast= 2.51D-02 DXMaxT set to 1.57D+00 ITU= 1 0 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00204 0.00382 0.01554 0.02173 Eigenvalues --- 0.02190 0.02211 0.02212 0.02215 0.02226 Eigenvalues --- 0.02260 0.02342 0.02501 0.04624 0.06054 Eigenvalues --- 0.07224 0.07459 0.10265 0.12438 0.13682 Eigenvalues --- 0.15680 0.16000 0.16002 0.16005 0.16019 Eigenvalues --- 0.16099 0.16239 0.16706 0.18419 0.22036 Eigenvalues --- 0.22198 0.23769 0.24303 0.25677 0.28059 Eigenvalues --- 0.31535 0.33310 0.34241 0.34397 0.35100 Eigenvalues --- 0.35363 0.35618 0.35668 0.35699 0.36286 Eigenvalues --- 0.41161 0.42709 0.43010 0.44210 0.46380 Eigenvalues --- 0.47314 0.47466 0.48302 1.18788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-1.59764659D-07. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.19816 -0.05837 -0.15542 0.01563 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00089589 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81007 -0.00000 -0.00004 0.00001 -0.00004 2.81004 R2 2.05620 0.00000 -0.00000 0.00000 0.00000 2.05620 R3 2.06823 -0.00002 -0.00001 -0.00004 -0.00005 2.06818 R4 2.06570 0.00001 0.00002 0.00002 0.00003 2.06574 R5 3.11014 -0.00003 0.00068 -0.00034 0.00034 3.11048 R6 2.20579 0.00003 -0.00009 0.00006 -0.00003 2.20576 R7 2.78127 0.00003 -0.00028 0.00021 -0.00008 2.78119 R8 1.93462 0.00001 -0.00007 0.00003 -0.00004 1.93458 R9 1.93573 0.00001 -0.00006 0.00003 -0.00003 1.93570 R10 2.62050 -0.00003 0.00002 -0.00007 -0.00005 2.62044 R11 2.61921 0.00001 0.00003 0.00003 0.00006 2.61927 R12 2.62575 0.00003 -0.00001 0.00006 0.00005 2.62580 R13 2.04980 -0.00000 0.00002 -0.00002 0.00000 2.04980 R14 2.63007 -0.00002 -0.00000 -0.00005 -0.00005 2.63001 R15 2.04499 0.00000 -0.00000 -0.00000 -0.00000 2.04499 R16 2.62923 0.00002 0.00002 0.00004 0.00005 2.62928 R17 2.04559 -0.00000 0.00000 -0.00001 -0.00000 2.04558 R18 2.62653 -0.00003 -0.00003 -0.00004 -0.00007 2.62646 R19 2.04496 0.00000 -0.00001 0.00001 0.00000 2.04496 R20 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.89966 -0.00001 0.00003 -0.00007 -0.00003 1.89963 A2 1.91788 0.00002 0.00013 0.00010 0.00023 1.91811 A3 1.93656 -0.00001 -0.00020 -0.00003 -0.00023 1.93634 A4 1.90825 0.00001 0.00005 0.00013 0.00018 1.90843 A5 1.91882 -0.00000 -0.00002 -0.00010 -0.00012 1.91870 A6 1.88254 -0.00001 0.00001 -0.00003 -0.00002 1.88252 A7 1.94696 0.00003 -0.00013 0.00015 0.00002 1.94699 A8 2.31525 -0.00001 0.00028 -0.00017 0.00010 2.31535 A9 2.02097 -0.00002 -0.00014 0.00002 -0.00013 2.02085 A10 2.00398 -0.00003 -0.00019 -0.00004 -0.00023 2.00375 A11 1.88547 0.00003 -0.00013 0.00022 0.00010 1.88557 A12 1.86614 0.00001 -0.00004 0.00005 0.00001 1.86615 A13 1.92768 -0.00001 0.00013 -0.00018 -0.00006 1.92762 A14 1.92194 0.00001 0.00017 -0.00002 0.00015 1.92209 A15 1.85149 -0.00000 0.00007 -0.00002 0.00006 1.85155 A16 2.07116 -0.00000 0.00008 -0.00004 0.00004 2.07120 A17 2.07383 -0.00001 -0.00001 -0.00003 -0.00004 2.07379 A18 2.13784 0.00001 -0.00007 0.00007 -0.00000 2.13784 A19 2.06723 -0.00001 0.00005 -0.00005 -0.00000 2.06723 A20 2.11647 0.00001 -0.00005 0.00007 0.00002 2.11649 A21 2.09948 -0.00000 -0.00001 -0.00002 -0.00002 2.09946 A22 2.09594 0.00000 -0.00001 0.00001 -0.00000 2.09594 A23 2.08749 -0.00001 0.00003 -0.00008 -0.00005 2.08744 A24 2.09975 0.00001 -0.00002 0.00007 0.00005 2.09980 A25 2.10203 0.00000 -0.00000 0.00001 0.00000 2.10204 A26 2.09036 0.00001 -0.00004 0.00009 0.00005 2.09041 A27 2.09079 -0.00001 0.00004 -0.00009 -0.00006 2.09074 A28 2.09620 0.00000 -0.00000 -0.00000 -0.00000 2.09619 A29 2.09994 -0.00001 0.00000 -0.00005 -0.00004 2.09990 A30 2.08705 0.00001 -0.00000 0.00005 0.00004 2.08709 A31 2.06710 -0.00001 0.00004 -0.00003 0.00000 2.06710 A32 2.11620 -0.00000 -0.00005 0.00000 -0.00005 2.11615 A33 2.09989 0.00001 0.00001 0.00003 0.00004 2.09993 D1 3.04701 -0.00000 0.00143 0.00038 0.00182 3.04882 D2 -0.09566 -0.00000 0.00165 0.00038 0.00203 -0.09362 D3 -1.14702 0.00001 0.00159 0.00055 0.00215 -1.14487 D4 1.99350 0.00001 0.00181 0.00055 0.00236 1.99587 D5 0.93336 0.00001 0.00156 0.00057 0.00213 0.93549 D6 -2.20930 0.00001 0.00178 0.00056 0.00234 -2.20696 D7 2.99429 -0.00000 -0.00085 0.00066 -0.00019 2.99411 D8 0.83476 0.00001 -0.00078 0.00075 -0.00003 0.83473 D9 -1.15142 -0.00001 -0.00078 0.00064 -0.00014 -1.15156 D10 -0.14642 -0.00000 -0.00102 0.00066 -0.00036 -0.14679 D11 -2.30596 0.00001 -0.00096 0.00076 -0.00020 -2.30616 D12 1.99105 -0.00001 -0.00096 0.00065 -0.00032 1.99073 D13 -1.56733 -0.00001 -0.00135 0.00008 -0.00128 -1.56861 D14 1.54638 -0.00001 -0.00158 0.00009 -0.00149 1.54490 D15 0.56959 0.00000 -0.00156 0.00020 -0.00136 0.56823 D16 -2.59988 0.00000 -0.00178 0.00021 -0.00157 -2.60145 D17 2.60877 0.00000 -0.00129 0.00006 -0.00124 2.60753 D18 -0.56070 -0.00000 -0.00152 0.00007 -0.00145 -0.56214 D19 3.12080 -0.00000 -0.00023 0.00008 -0.00015 3.12065 D20 -0.02337 -0.00000 -0.00028 0.00001 -0.00027 -0.02364 D21 0.00816 0.00000 -0.00000 0.00007 0.00007 0.00823 D22 -3.13601 0.00000 -0.00005 -0.00000 -0.00005 -3.13607 D23 -3.12077 0.00000 0.00016 -0.00002 0.00014 -3.12063 D24 0.01967 0.00000 0.00005 0.00015 0.00020 0.01987 D25 -0.00817 -0.00000 -0.00007 -0.00001 -0.00008 -0.00825 D26 3.13227 0.00000 -0.00018 0.00017 -0.00001 3.13225 D27 -0.00439 -0.00000 0.00005 -0.00007 -0.00002 -0.00441 D28 3.13571 -0.00000 0.00002 -0.00010 -0.00008 3.13563 D29 3.13976 0.00000 0.00010 0.00000 0.00010 3.13986 D30 -0.00333 -0.00000 0.00007 -0.00003 0.00004 -0.00329 D31 0.00096 -0.00000 -0.00003 0.00001 -0.00002 0.00094 D32 3.14073 0.00000 -0.00004 0.00004 -0.00000 3.14073 D33 -3.13913 0.00000 0.00000 0.00004 0.00005 -3.13909 D34 0.00064 0.00000 -0.00001 0.00007 0.00006 0.00070 D35 -0.00097 0.00000 -0.00004 0.00005 0.00001 -0.00097 D36 3.14059 -0.00000 0.00004 -0.00004 0.00000 3.14060 D37 -3.14074 0.00000 -0.00003 0.00002 -0.00001 -3.14076 D38 0.00082 -0.00000 0.00005 -0.00007 -0.00002 0.00081 D39 0.00442 -0.00000 0.00009 -0.00005 0.00004 0.00447 D40 -3.13603 -0.00000 0.00020 -0.00023 -0.00002 -3.13605 D41 -3.13714 0.00000 0.00001 0.00004 0.00005 -3.13710 D42 0.00559 -0.00000 0.00012 -0.00014 -0.00002 0.00557 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002935 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-7.951726D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127793 0.230793 0.024708 2 6 0 0.364006 0.551493 1.457378 3 7 0 1.413106 -0.511096 2.149902 4 6 0 1.850111 -0.150815 3.508301 5 6 0 2.982828 0.635283 3.656223 6 6 0 3.376702 0.993676 4.939640 7 6 0 2.637694 0.569890 6.040196 8 6 0 1.501972 -0.214911 5.866734 9 6 0 1.096126 -0.581009 4.588856 10 1 0 0.208547 -1.188337 4.449327 11 1 0 0.929349 -0.544094 6.723931 12 1 0 2.949645 0.851418 7.037784 13 1 0 4.261018 1.602089 5.077091 14 1 0 3.555465 0.965107 2.796050 15 1 0 2.220859 -0.609424 1.528694 16 1 0 0.949518 -1.424468 2.159398 17 8 0 -0.044156 1.391431 2.157627 18 1 0 -0.639458 0.897936 -0.362840 19 1 0 1.051443 0.370520 -0.545497 20 1 0 -0.186804 -0.809093 -0.096215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487007 0.000000 3 N 2.592080 1.645994 0.000000 4 C 3.904795 2.628313 1.471741 0.000000 5 C 4.637105 3.420551 2.459109 1.386679 0.000000 6 C 5.940872 4.625799 3.728631 2.385178 1.389512 7 C 6.526920 5.115878 4.219305 2.747762 2.409714 8 C 6.017998 4.617875 3.729674 2.384852 2.793228 9 C 4.735836 3.409503 2.460459 1.386059 2.430805 10 H 4.647334 3.464525 2.682718 2.157942 3.413391 11 H 6.791358 5.408928 4.599658 3.367900 3.875376 12 H 7.584937 6.157631 5.301772 3.830235 3.388624 13 H 6.670126 5.421511 4.598325 3.368419 2.141810 14 H 4.468612 3.485474 2.680744 2.158893 1.084710 15 H 2.710880 2.191054 1.023735 2.065579 2.579975 16 H 2.823478 2.177172 1.024330 2.062231 3.258436 17 O 2.434336 1.167237 2.396514 2.791252 3.461240 18 H 1.088093 2.107168 3.537268 4.720547 5.416900 19 H 1.094434 2.125283 2.858885 4.164485 4.631932 20 H 1.093141 2.137343 2.773726 4.192241 5.119920 6 7 8 9 10 6 C 0.000000 7 C 1.391744 0.000000 8 C 2.415533 1.391354 0.000000 9 C 2.793512 2.409852 1.389860 0.000000 10 H 3.877989 3.394551 2.151639 1.084487 0.000000 11 H 3.396758 2.151022 1.082148 2.141897 2.471523 12 H 2.145885 1.082476 2.145733 3.388898 4.286528 13 H 1.082161 2.151322 3.396669 3.875672 4.960150 14 H 2.151221 3.394552 3.877935 3.413646 4.309584 15 H 3.942138 4.681685 4.414865 3.260433 3.593694 16 H 4.412300 4.678461 3.938601 2.575885 2.418382 17 O 4.427197 4.789737 4.327623 3.331911 3.459906 18 H 6.652443 7.200431 6.680700 5.451497 5.313059 19 H 5.990149 6.776967 6.454643 5.221971 5.299885 20 H 6.427160 6.894557 6.225896 4.862902 4.578437 11 12 13 14 15 11 H 0.000000 12 H 2.475389 0.000000 13 H 4.291643 2.475384 0.000000 14 H 4.960083 4.286287 2.471174 0.000000 15 H 5.353760 5.745890 4.652328 2.422088 0.000000 16 H 4.648702 5.742718 5.351543 3.592542 1.636580 17 O 5.054216 5.750686 5.205974 3.680572 3.086952 18 H 7.400198 8.225148 7.355497 5.251712 3.745858 19 H 7.327756 7.832023 6.590267 4.217771 2.574897 20 H 6.915954 7.967970 7.236022 5.051491 2.911536 16 17 18 19 20 16 H 0.000000 17 O 2.986081 0.000000 18 H 3.778901 2.636413 0.000000 19 H 3.247896 3.090223 1.780640 0.000000 20 H 2.599558 3.153167 1.786039 1.768219 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 -3.549696 -0.145856 0.109470 2 6 0 -2.153512 0.084269 -0.347589 3 7 0 -1.079451 -0.065335 0.890678 4 6 0 0.335562 -0.045568 0.486485 5 6 0 0.954578 -1.245994 0.172356 6 6 0 2.283363 -1.219200 -0.233051 7 6 0 2.961485 -0.007081 -0.321748 8 6 0 2.318102 1.185330 -0.005392 9 6 0 0.989194 1.173737 0.401524 10 1 0 0.482802 2.101574 0.644007 11 1 0 2.847548 2.126606 -0.074168 12 1 0 3.996820 0.007754 -0.637366 13 1 0 2.786481 -2.145617 -0.477380 14 1 0 0.422448 -2.188708 0.241083 15 1 0 -1.295307 -0.929813 1.394777 16 1 0 -1.269940 0.699691 1.544667 17 8 0 -1.694660 0.342316 -1.389370 18 1 0 -4.227800 0.055667 -0.717277 19 1 0 -3.669680 -1.184855 0.431760 20 1 0 -3.794395 0.498696 0.957781 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3441834 0.7601269 0.7208055 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 497.8598535728 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= 2.64D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001079 0.000022 -0.000063 Ang= -0.12 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) = -440.726040423 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 0.000021599 0.000037090 -0.000012888 2 6 0.000049594 -0.000070563 0.000006052 3 7 -0.000041823 0.000052878 -0.000072299 4 6 0.000025258 0.000021517 0.000058268 5 6 -0.000014572 -0.000012923 -0.000039266 6 6 -0.000007258 -0.000004520 0.000037557 7 6 0.000026391 0.000016406 -0.000011072 8 6 -0.000012330 -0.000009358 -0.000014780 9 6 -0.000007259 -0.000003341 0.000008954 10 1 0.000001536 -0.000005008 -0.000002958 11 1 0.000001437 0.000000470 0.000002945 12 1 -0.000006312 -0.000002960 0.000002143 13 1 0.000001810 0.000001558 -0.000005228 14 1 -0.000000049 0.000003917 0.000006050 15 1 0.000022169 -0.000006832 0.000003732 16 1 -0.000006883 -0.000016482 0.000005345 17 8 -0.000027951 0.000023320 0.000017863 18 1 -0.000005586 -0.000002133 0.000005435 19 1 -0.000006586 -0.000017934 0.000002401 20 1 -0.000013186 -0.000005101 0.000001745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072299 RMS 0.000023172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043255 RMS 0.000010231 Search for a local minimum. Step number 13 out of a maximum of 105 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= -1.94D-07 DEPred=-7.95D-08 R= 2.44D+00 Trust test= 2.44D+00 RLast= 6.35D-03 DXMaxT set to 1.57D+00 ITU= 0 1 0 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00198 0.00262 0.01583 0.02179 Eigenvalues --- 0.02193 0.02211 0.02214 0.02221 0.02234 Eigenvalues --- 0.02259 0.02345 0.02501 0.04588 0.06176 Eigenvalues --- 0.07192 0.07456 0.09654 0.11570 0.13639 Eigenvalues --- 0.15630 0.15973 0.15988 0.16002 0.16013 Eigenvalues --- 0.16015 0.16095 0.16437 0.19570 0.22005 Eigenvalues --- 0.22152 0.23516 0.24264 0.25423 0.27337 Eigenvalues --- 0.32441 0.33424 0.34145 0.34343 0.35108 Eigenvalues --- 0.35370 0.35618 0.35669 0.35699 0.36222 Eigenvalues --- 0.41168 0.42720 0.42781 0.44631 0.46124 Eigenvalues --- 0.47207 0.47623 0.48246 1.18565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.87390027D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.37341 -1.37341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00128641 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81004 0.00000 -0.00005 0.00002 -0.00003 2.81001 R2 2.05620 0.00000 0.00000 -0.00000 -0.00000 2.05620 R3 2.06818 -0.00001 -0.00007 -0.00001 -0.00008 2.06810 R4 2.06574 0.00001 0.00005 0.00002 0.00006 2.06580 R5 3.11048 -0.00004 0.00047 -0.00041 0.00005 3.11053 R6 2.20576 0.00004 -0.00004 0.00005 0.00001 2.20576 R7 2.78119 0.00004 -0.00011 0.00017 0.00006 2.78125 R8 1.93458 0.00002 -0.00005 0.00002 -0.00003 1.93455 R9 1.93570 0.00002 -0.00004 0.00002 -0.00002 1.93569 R10 2.62044 -0.00001 -0.00007 -0.00002 -0.00009 2.62035 R11 2.61927 0.00000 0.00008 -0.00002 0.00006 2.61933 R12 2.62580 0.00002 0.00007 0.00003 0.00010 2.62589 R13 2.04980 -0.00000 0.00000 -0.00001 -0.00001 2.04980 R14 2.63001 -0.00002 -0.00007 -0.00003 -0.00010 2.62992 R15 2.04499 0.00000 -0.00000 0.00001 0.00000 2.04499 R16 2.62928 0.00002 0.00007 0.00002 0.00009 2.62937 R17 2.04558 -0.00000 -0.00001 0.00000 -0.00000 2.04558 R18 2.62646 -0.00001 -0.00010 0.00001 -0.00009 2.62637 R19 2.04496 0.00000 0.00001 -0.00000 0.00000 2.04497 R20 2.04938 0.00000 -0.00000 0.00000 -0.00000 2.04938 A1 1.89963 -0.00001 -0.00004 -0.00003 -0.00008 1.89955 A2 1.91811 0.00001 0.00031 0.00008 0.00039 1.91850 A3 1.93634 -0.00001 -0.00031 -0.00003 -0.00034 1.93600 A4 1.90843 0.00001 0.00024 0.00006 0.00030 1.90873 A5 1.91870 -0.00000 -0.00016 -0.00005 -0.00022 1.91849 A6 1.88252 -0.00000 -0.00003 -0.00002 -0.00005 1.88247 A7 1.94699 0.00002 0.00003 0.00008 0.00011 1.94710 A8 2.31535 -0.00002 0.00014 -0.00014 0.00000 2.31535 A9 2.02085 0.00000 -0.00017 0.00006 -0.00012 2.02073 A10 2.00375 -0.00000 -0.00032 0.00011 -0.00021 2.00354 A11 1.88557 0.00001 0.00014 0.00008 0.00021 1.88578 A12 1.86615 0.00000 0.00001 0.00004 0.00005 1.86619 A13 1.92762 -0.00001 -0.00008 -0.00006 -0.00014 1.92748 A14 1.92209 -0.00000 0.00020 -0.00014 0.00007 1.92215 A15 1.85155 0.00000 0.00008 -0.00003 0.00004 1.85159 A16 2.07120 -0.00001 0.00006 -0.00006 -0.00000 2.07120 A17 2.07379 -0.00000 -0.00006 0.00001 -0.00005 2.07374 A18 2.13784 0.00001 -0.00000 0.00005 0.00005 2.13788 A19 2.06723 -0.00001 -0.00000 -0.00002 -0.00002 2.06721 A20 2.11649 0.00001 0.00003 0.00004 0.00007 2.11656 A21 2.09946 -0.00000 -0.00003 -0.00002 -0.00005 2.09941 A22 2.09594 -0.00000 -0.00000 -0.00000 -0.00001 2.09594 A23 2.08744 -0.00001 -0.00006 -0.00002 -0.00008 2.08736 A24 2.09980 0.00001 0.00007 0.00002 0.00009 2.09988 A25 2.10204 -0.00000 0.00000 -0.00000 0.00000 2.10204 A26 2.09041 0.00001 0.00007 0.00002 0.00009 2.09050 A27 2.09074 -0.00001 -0.00008 -0.00001 -0.00009 2.09065 A28 2.09619 0.00000 -0.00000 0.00002 0.00002 2.09621 A29 2.09990 -0.00000 -0.00006 -0.00002 -0.00007 2.09983 A30 2.08709 0.00000 0.00006 -0.00000 0.00006 2.08715 A31 2.06710 -0.00001 0.00001 -0.00004 -0.00004 2.06706 A32 2.11615 0.00000 -0.00006 0.00002 -0.00005 2.11610 A33 2.09993 0.00001 0.00006 0.00002 0.00008 2.10002 D1 3.04882 -0.00000 0.00249 0.00038 0.00287 3.05169 D2 -0.09362 -0.00000 0.00279 0.00047 0.00326 -0.09036 D3 -1.14487 0.00001 0.00295 0.00048 0.00343 -1.14144 D4 1.99587 0.00001 0.00325 0.00057 0.00382 1.99968 D5 0.93549 0.00001 0.00292 0.00048 0.00340 0.93889 D6 -2.20696 0.00001 0.00322 0.00058 0.00379 -2.20317 D7 2.99411 0.00000 -0.00026 0.00098 0.00072 2.99483 D8 0.83473 0.00001 -0.00004 0.00092 0.00088 0.83561 D9 -1.15156 -0.00000 -0.00020 0.00090 0.00071 -1.15086 D10 -0.14679 0.00000 -0.00050 0.00090 0.00040 -0.14639 D11 -2.30616 0.00001 -0.00028 0.00084 0.00056 -2.30560 D12 1.99073 -0.00000 -0.00044 0.00083 0.00039 1.99112 D13 -1.56861 -0.00000 -0.00175 0.00048 -0.00127 -1.56988 D14 1.54490 -0.00000 -0.00204 0.00062 -0.00142 1.54348 D15 0.56823 0.00001 -0.00187 0.00062 -0.00125 0.56698 D16 -2.60145 0.00001 -0.00216 0.00076 -0.00140 -2.60285 D17 2.60753 -0.00000 -0.00170 0.00046 -0.00124 2.60630 D18 -0.56214 -0.00000 -0.00199 0.00060 -0.00139 -0.56353 D19 3.12065 0.00000 -0.00021 0.00008 -0.00013 3.12052 D20 -0.02364 0.00000 -0.00037 0.00020 -0.00018 -0.02382 D21 0.00823 0.00000 0.00009 -0.00006 0.00003 0.00825 D22 -3.13607 0.00000 -0.00007 0.00005 -0.00002 -3.13609 D23 -3.12063 -0.00000 0.00019 -0.00006 0.00013 -3.12050 D24 0.01987 0.00000 0.00028 -0.00008 0.00020 0.02008 D25 -0.00825 0.00000 -0.00011 0.00009 -0.00002 -0.00828 D26 3.13225 0.00000 -0.00002 0.00007 0.00005 3.13230 D27 -0.00441 -0.00000 -0.00002 -0.00001 -0.00004 -0.00444 D28 3.13563 -0.00000 -0.00011 0.00007 -0.00004 3.13559 D29 3.13986 -0.00000 0.00014 -0.00013 0.00001 3.13987 D30 -0.00329 -0.00000 0.00005 -0.00005 0.00000 -0.00329 D31 0.00094 0.00000 -0.00003 0.00006 0.00004 0.00098 D32 3.14073 0.00000 -0.00000 0.00004 0.00004 3.14077 D33 -3.13909 0.00000 0.00006 -0.00002 0.00004 -3.13904 D34 0.00070 0.00000 0.00009 -0.00004 0.00005 0.00075 D35 -0.00097 0.00000 0.00001 -0.00004 -0.00003 -0.00100 D36 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D37 -3.14076 0.00000 -0.00002 -0.00002 -0.00004 -3.14079 D38 0.00081 -0.00000 -0.00002 0.00001 -0.00001 0.00080 D39 0.00447 -0.00000 0.00006 -0.00003 0.00002 0.00449 D40 -3.13605 -0.00000 -0.00003 -0.00001 -0.00005 -3.13610 D41 -3.13710 -0.00000 0.00006 -0.00007 -0.00000 -3.13710 D42 0.00557 -0.00000 -0.00003 -0.00005 -0.00007 0.00550 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006530 0.001800 NO RMS Displacement 0.001286 0.001200 NO Predicted change in Energy=-9.369685D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127034 0.230628 0.025064 2 6 0 0.363919 0.551142 1.457648 3 7 0 1.414149 -0.510846 2.149447 4 6 0 1.850748 -0.150700 3.508046 5 6 0 2.983457 0.635245 3.656392 6 6 0 3.376846 0.993635 4.940014 7 6 0 2.637324 0.570006 6.040220 8 6 0 1.501548 -0.214699 5.866286 9 6 0 1.096202 -0.580780 4.588295 10 1 0 0.208648 -1.188045 4.448335 11 1 0 0.928556 -0.543736 6.723295 12 1 0 2.948787 0.851502 7.037968 13 1 0 4.261209 1.601919 5.077741 14 1 0 3.556552 0.964973 2.796490 15 1 0 2.222096 -0.608016 1.528333 16 1 0 0.951505 -1.424691 2.158461 17 8 0 -0.044620 1.390450 2.158439 18 1 0 -0.638815 0.899336 -0.362558 19 1 0 1.050879 0.367613 -0.545410 20 1 0 -0.190260 -0.808550 -0.095217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486991 0.000000 3 N 2.592191 1.646022 0.000000 4 C 3.904839 2.628188 1.471773 0.000000 5 C 4.637825 3.421042 2.459093 1.386632 0.000000 6 C 5.941398 4.626058 3.728661 2.385165 1.389563 7 C 6.526779 5.115535 4.219303 2.747731 2.409710 8 C 6.017265 4.617012 3.729642 2.384812 2.793222 9 C 4.735056 3.408583 2.460480 1.386090 2.430822 10 H 4.645926 3.463104 2.682670 2.157943 3.413375 11 H 6.790315 5.407829 4.599670 3.367898 3.875372 12 H 7.584761 6.157250 5.301767 3.830202 3.388661 13 H 6.670936 5.421999 4.598307 3.368373 2.141807 14 H 4.470085 3.486640 2.680782 2.158890 1.084707 15 H 2.711536 2.191225 1.023720 2.065503 2.579536 16 H 2.823334 2.177226 1.024321 2.062298 3.258215 17 O 2.434326 1.167240 2.396459 2.790878 3.461712 18 H 1.088093 2.107098 3.537434 4.720389 5.416877 19 H 1.094392 2.125520 2.857605 4.164005 4.632669 20 H 1.093175 2.137116 2.775116 4.193087 5.121678 6 7 8 9 10 6 C 0.000000 7 C 1.391692 0.000000 8 C 2.415532 1.391404 0.000000 9 C 2.793533 2.409866 1.389813 0.000000 10 H 3.878009 3.394600 2.151645 1.084487 0.000000 11 H 3.396722 2.151023 1.082151 2.141892 2.471607 12 H 2.145890 1.082473 2.145722 3.388863 4.286526 13 H 1.082162 2.151327 3.396709 3.875693 4.960171 14 H 2.151235 3.394520 3.877926 3.413684 4.309587 15 H 3.941866 4.681589 4.414943 3.260636 3.593997 16 H 4.412213 4.678553 3.938857 2.576280 2.418959 17 O 4.427308 4.788965 4.326115 3.330380 3.457804 18 H 6.652195 7.199799 6.679874 5.450869 5.312254 19 H 5.990985 6.777041 6.453838 5.220769 5.297822 20 H 6.428504 6.894870 6.225302 4.862319 4.576790 11 12 13 14 15 11 H 0.000000 12 H 2.475286 0.000000 13 H 4.291649 2.475493 0.000000 14 H 4.960077 4.286302 2.471103 0.000000 15 H 5.353971 5.745811 4.651891 2.421423 0.000000 16 H 4.649120 5.742802 5.351327 3.592192 1.636588 17 O 5.052332 5.749848 5.206458 3.681926 3.086892 18 H 7.399217 8.224412 7.355318 5.252142 3.745983 19 H 7.326635 7.832229 6.591627 4.219423 2.573715 20 H 6.914765 7.968168 7.237777 5.054300 2.914719 16 17 18 19 20 16 H 0.000000 17 O 2.986182 0.000000 18 H 3.779649 2.636225 0.000000 19 H 3.245480 3.091457 1.780795 0.000000 20 H 2.600445 3.152106 1.785930 1.768179 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 -3.549726 -0.145835 0.108747 2 6 0 -2.153341 0.084641 -0.347467 3 7 0 -1.079515 -0.067867 0.890687 4 6 0 0.335531 -0.046839 0.486562 5 6 0 0.955170 -1.246499 0.170951 6 6 0 2.283958 -1.218446 -0.234537 7 6 0 2.961329 -0.005866 -0.321851 8 6 0 2.317253 1.185828 -0.003990 9 6 0 0.988430 1.172992 0.403005 10 1 0 0.481472 2.100200 0.646707 11 1 0 2.846206 2.127460 -0.071717 12 1 0 3.996620 0.010053 -0.637555 13 1 0 2.787533 -2.144324 -0.479969 14 1 0 0.423648 -2.189631 0.238602 15 1 0 -1.295083 -0.933655 1.392629 16 1 0 -1.270225 0.695490 1.546545 17 8 0 -1.694131 0.344935 -1.388535 18 1 0 -4.227270 0.054827 -0.718667 19 1 0 -3.669707 -1.184408 0.432267 20 1 0 -3.795179 0.499721 0.956121 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3441444 0.7602224 0.7208527 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 497.8684281276 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= 2.64D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000762 0.000028 -0.000074 Ang= -0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -440.726040613 A.U. after 7 cycles NFock= 7 Conv=0.74D-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 0.000004807 0.000020211 -0.000006202 2 6 0.000051750 -0.000068032 0.000017233 3 7 -0.000038658 0.000064858 -0.000046382 4 6 -0.000009289 -0.000001365 0.000047380 5 6 0.000007846 0.000001751 -0.000004087 6 6 0.000002473 -0.000001233 -0.000006801 7 6 -0.000008997 -0.000005925 0.000004426 8 6 0.000009304 0.000008553 0.000012994 9 6 0.000005749 -0.000009680 -0.000019641 10 1 0.000000072 -0.000001187 0.000002457 11 1 -0.000000624 -0.000001893 -0.000001093 12 1 0.000000962 0.000000468 0.000000437 13 1 0.000000105 0.000002165 0.000002096 14 1 -0.000002980 0.000003453 0.000001404 15 1 0.000019203 -0.000004646 -0.000013206 16 1 -0.000007538 -0.000024124 0.000005133 17 8 -0.000026532 0.000028415 0.000003994 18 1 0.000000724 -0.000000446 -0.000001113 19 1 -0.000000633 -0.000008113 -0.000002263 20 1 -0.000007745 -0.000003231 0.000003233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068032 RMS 0.000019291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040395 RMS 0.000009635 Search for a local minimum. Step number 14 out of a maximum of 105 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= -1.90D-07 DEPred=-9.37D-08 R= 2.02D+00 Trust test= 2.02D+00 RLast= 9.22D-03 DXMaxT set to 1.57D+00 ITU= 0 0 1 0 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00196 0.00208 0.01602 0.02171 Eigenvalues --- 0.02195 0.02210 0.02213 0.02221 0.02236 Eigenvalues --- 0.02267 0.02363 0.02505 0.04413 0.06046 Eigenvalues --- 0.07113 0.07452 0.07991 0.11084 0.13599 Eigenvalues --- 0.15805 0.15970 0.15997 0.16002 0.16013 Eigenvalues --- 0.16031 0.16100 0.16541 0.20628 0.22028 Eigenvalues --- 0.22380 0.23692 0.24525 0.25407 0.28564 Eigenvalues --- 0.32268 0.33466 0.34109 0.34400 0.35116 Eigenvalues --- 0.35361 0.35614 0.35672 0.35708 0.36231 Eigenvalues --- 0.41178 0.42620 0.42817 0.43935 0.47129 Eigenvalues --- 0.47253 0.48112 0.49156 1.17901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.55939123D-07. 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: 1.92947 -0.92947 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00167711 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81001 0.00000 -0.00003 0.00003 0.00000 2.81001 R2 2.05620 -0.00000 -0.00000 -0.00000 -0.00000 2.05619 R3 2.06810 -0.00000 -0.00007 0.00000 -0.00007 2.06803 R4 2.06580 0.00001 0.00006 0.00001 0.00007 2.06587 R5 3.11053 -0.00004 0.00005 -0.00036 -0.00031 3.11022 R6 2.20576 0.00003 0.00001 0.00004 0.00005 2.20581 R7 2.78125 0.00004 0.00006 0.00011 0.00016 2.78141 R8 1.93455 0.00002 -0.00003 0.00003 0.00001 1.93456 R9 1.93569 0.00003 -0.00002 0.00003 0.00001 1.93570 R10 2.62035 0.00001 -0.00008 0.00000 -0.00008 2.62027 R11 2.61933 -0.00001 0.00006 -0.00003 0.00003 2.61936 R12 2.62589 -0.00000 0.00009 -0.00001 0.00008 2.62598 R13 2.04980 -0.00000 -0.00001 -0.00001 -0.00001 2.04979 R14 2.62992 0.00001 -0.00009 0.00002 -0.00007 2.62984 R15 2.04499 0.00000 0.00000 0.00000 0.00000 2.04499 R16 2.62937 -0.00001 0.00009 -0.00002 0.00007 2.62944 R17 2.04558 0.00000 -0.00000 0.00000 -0.00000 2.04558 R18 2.62637 0.00001 -0.00008 0.00003 -0.00006 2.62631 R19 2.04497 -0.00000 0.00000 0.00000 0.00000 2.04497 R20 2.04938 0.00000 -0.00000 0.00001 0.00000 2.04939 A1 1.89955 0.00000 -0.00007 -0.00000 -0.00007 1.89948 A2 1.91850 0.00001 0.00036 0.00004 0.00041 1.91890 A3 1.93600 -0.00001 -0.00031 -0.00001 -0.00033 1.93567 A4 1.90873 -0.00000 0.00028 0.00001 0.00029 1.90902 A5 1.91849 -0.00000 -0.00020 -0.00002 -0.00023 1.91826 A6 1.88247 -0.00000 -0.00005 -0.00001 -0.00006 1.88241 A7 1.94710 -0.00000 0.00011 0.00004 0.00014 1.94724 A8 2.31535 -0.00002 0.00000 -0.00012 -0.00012 2.31524 A9 2.02073 0.00002 -0.00011 0.00008 -0.00003 2.02071 A10 2.00354 0.00003 -0.00019 0.00010 -0.00009 2.00345 A11 1.88578 -0.00001 0.00020 -0.00000 0.00020 1.88598 A12 1.86619 -0.00000 0.00004 0.00006 0.00010 1.86629 A13 1.92748 -0.00001 -0.00013 -0.00001 -0.00014 1.92735 A14 1.92215 -0.00002 0.00006 -0.00011 -0.00005 1.92210 A15 1.85159 0.00000 0.00004 -0.00005 -0.00001 1.85158 A16 2.07120 -0.00001 -0.00000 -0.00002 -0.00003 2.07117 A17 2.07374 0.00001 -0.00004 -0.00000 -0.00004 2.07370 A18 2.13788 0.00000 0.00004 0.00003 0.00007 2.13795 A19 2.06721 -0.00000 -0.00002 -0.00002 -0.00004 2.06717 A20 2.11656 0.00000 0.00007 0.00001 0.00008 2.11664 A21 2.09941 -0.00000 -0.00005 0.00001 -0.00003 2.09937 A22 2.09594 0.00000 -0.00000 0.00001 0.00000 2.09594 A23 2.08736 0.00000 -0.00007 0.00000 -0.00007 2.08729 A24 2.09988 -0.00000 0.00008 -0.00001 0.00007 2.09995 A25 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A26 2.09050 -0.00000 0.00008 -0.00001 0.00008 2.09057 A27 2.09065 0.00000 -0.00008 0.00000 -0.00008 2.09057 A28 2.09621 0.00000 0.00002 -0.00000 0.00001 2.09622 A29 2.09983 0.00000 -0.00007 0.00001 -0.00006 2.09977 A30 2.08715 -0.00000 0.00005 -0.00001 0.00005 2.08719 A31 2.06706 -0.00000 -0.00003 -0.00001 -0.00005 2.06702 A32 2.11610 0.00000 -0.00004 0.00003 -0.00001 2.11609 A33 2.10002 -0.00000 0.00008 -0.00002 0.00006 2.10007 D1 3.05169 0.00000 0.00267 0.00033 0.00299 3.05469 D2 -0.09036 0.00000 0.00303 0.00024 0.00328 -0.08708 D3 -1.14144 0.00001 0.00318 0.00036 0.00354 -1.13790 D4 1.99968 0.00001 0.00355 0.00028 0.00383 2.00351 D5 0.93889 0.00001 0.00316 0.00036 0.00353 0.94242 D6 -2.20317 0.00001 0.00353 0.00028 0.00381 -2.19936 D7 2.99483 0.00000 0.00067 0.00103 0.00170 2.99653 D8 0.83561 -0.00000 0.00082 0.00097 0.00179 0.83740 D9 -1.15086 0.00000 0.00066 0.00100 0.00165 -1.14920 D10 -0.14639 0.00000 0.00037 0.00110 0.00147 -0.14491 D11 -2.30560 0.00000 0.00052 0.00104 0.00156 -2.30404 D12 1.99112 0.00000 0.00036 0.00106 0.00142 1.99254 D13 -1.56988 0.00000 -0.00118 0.00119 0.00001 -1.56988 D14 1.54348 0.00001 -0.00132 0.00130 -0.00002 1.54346 D15 0.56698 0.00001 -0.00116 0.00126 0.00010 0.56707 D16 -2.60285 0.00001 -0.00130 0.00137 0.00007 -2.60277 D17 2.60630 -0.00000 -0.00115 0.00113 -0.00002 2.60627 D18 -0.56353 -0.00000 -0.00129 0.00124 -0.00005 -0.56358 D19 3.12052 0.00000 -0.00012 0.00013 0.00001 3.12053 D20 -0.02382 0.00000 -0.00016 0.00018 0.00002 -0.02380 D21 0.00825 -0.00000 0.00003 0.00001 0.00004 0.00829 D22 -3.13609 0.00000 -0.00002 0.00006 0.00004 -3.13604 D23 -3.12050 -0.00000 0.00013 -0.00011 0.00002 -3.12048 D24 0.02008 -0.00000 0.00019 -0.00008 0.00011 0.02018 D25 -0.00828 0.00000 -0.00002 0.00001 -0.00001 -0.00828 D26 3.13230 0.00000 0.00004 0.00004 0.00008 3.13238 D27 -0.00444 -0.00000 -0.00003 -0.00001 -0.00004 -0.00449 D28 3.13559 0.00000 -0.00004 0.00000 -0.00004 3.13555 D29 3.13987 -0.00000 0.00001 -0.00006 -0.00005 3.13982 D30 -0.00329 -0.00000 0.00000 -0.00005 -0.00004 -0.00333 D31 0.00098 0.00000 0.00003 -0.00002 0.00002 0.00099 D32 3.14077 0.00000 0.00004 -0.00001 0.00003 3.14080 D33 -3.13904 -0.00000 0.00004 -0.00003 0.00001 -3.13903 D34 0.00075 -0.00000 0.00005 -0.00002 0.00003 0.00078 D35 -0.00100 0.00000 -0.00003 0.00004 0.00001 -0.00098 D36 3.14059 -0.00000 -0.00000 -0.00001 -0.00002 3.14058 D37 -3.14079 0.00000 -0.00003 0.00003 -0.00000 -3.14079 D38 0.00080 -0.00000 -0.00001 -0.00002 -0.00003 0.00077 D39 0.00449 -0.00000 0.00002 -0.00004 -0.00002 0.00447 D40 -3.13610 -0.00000 -0.00004 -0.00006 -0.00011 -3.13621 D41 -3.13710 -0.00000 -0.00000 0.00002 0.00001 -3.13709 D42 0.00550 -0.00000 -0.00007 -0.00001 -0.00008 0.00542 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.009285 0.001800 NO RMS Displacement 0.001677 0.001200 NO Predicted change in Energy=-7.797107D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126216 0.230147 0.025320 2 6 0 0.364703 0.551475 1.457456 3 7 0 1.414980 -0.510360 2.149024 4 6 0 1.851197 -0.150415 3.507892 5 6 0 2.983607 0.635806 3.656648 6 6 0 3.376614 0.993971 4.940498 7 6 0 2.636967 0.569868 6.040388 8 6 0 1.501418 -0.215126 5.865981 9 6 0 1.096481 -0.581009 4.587836 10 1 0 0.209188 -1.188566 4.447469 11 1 0 0.928360 -0.544523 6.722811 12 1 0 2.948040 0.851164 7.038311 13 1 0 4.260794 1.602456 5.078518 14 1 0 3.556812 0.965965 2.796993 15 1 0 2.223187 -0.607186 1.528188 16 1 0 0.952631 -1.424366 2.157746 17 8 0 -0.042985 1.391366 2.158086 18 1 0 -0.637514 0.901034 -0.362710 19 1 0 1.050205 0.362700 -0.545893 20 1 0 -0.195137 -0.808013 -0.093273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486991 0.000000 3 N 2.592177 1.645856 0.000000 4 C 3.904958 2.628041 1.471859 0.000000 5 C 4.638511 3.420850 2.459109 1.386587 0.000000 6 C 5.942011 4.625905 3.728720 2.385137 1.389608 7 C 6.526892 5.115348 4.219343 2.747685 2.409714 8 C 6.016874 4.616805 3.729665 2.384768 2.793229 9 C 4.734548 3.408416 2.460536 1.386106 2.430843 10 H 4.644893 3.462962 2.682675 2.157952 3.413376 11 H 6.789694 5.407669 4.599727 3.367886 3.875381 12 H 7.584880 6.157060 5.301806 3.830155 3.388701 13 H 6.671790 5.421824 4.598324 3.368320 2.141806 14 H 4.471307 3.486505 2.680829 2.158889 1.084700 15 H 2.712384 2.191224 1.023725 2.065489 2.579459 16 H 2.822697 2.177157 1.024329 2.062345 3.258202 17 O 2.434286 1.167265 2.396311 2.790518 3.460754 18 H 1.088090 2.107045 3.537453 4.720253 5.416466 19 H 1.094354 2.125785 2.856199 4.163898 4.634003 20 H 1.093210 2.136912 2.776503 4.193842 5.123567 6 7 8 9 10 6 C 0.000000 7 C 1.391653 0.000000 8 C 2.415532 1.391440 0.000000 9 C 2.793553 2.409880 1.389783 0.000000 10 H 3.878032 3.394641 2.151654 1.084489 0.000000 11 H 3.396697 2.151024 1.082153 2.141895 2.471676 12 H 2.145900 1.082472 2.145705 3.388837 4.286522 13 H 1.082163 2.151336 3.396743 3.875715 4.960195 14 H 2.151249 3.394498 3.877926 3.413719 4.309601 15 H 3.941822 4.681519 4.414874 3.260614 3.593939 16 H 4.412228 4.678554 3.938837 2.576293 2.418913 17 O 4.426443 4.788451 4.326024 3.330515 3.458456 18 H 6.651758 7.199414 6.679628 5.450789 5.312359 19 H 5.992593 6.777892 6.453650 5.219953 5.295980 20 H 6.429884 6.895010 6.224349 4.861337 4.574564 11 12 13 14 15 11 H 0.000000 12 H 2.475194 0.000000 13 H 4.291658 2.475591 0.000000 14 H 4.960078 4.286323 2.471046 0.000000 15 H 5.353935 5.745751 4.651795 2.421409 0.000000 16 H 4.649143 5.742788 5.351309 3.592224 1.636594 17 O 5.052514 5.749317 5.205381 3.680720 3.086506 18 H 7.399068 8.223977 7.354752 5.251696 3.746176 19 H 7.326115 7.833296 6.593852 4.221598 2.572621 20 H 6.913080 7.968182 7.239690 5.057446 2.918520 16 17 18 19 20 16 H 0.000000 17 O 2.986570 0.000000 18 H 3.780046 2.635963 0.000000 19 H 3.242343 3.092688 1.780942 0.000000 20 H 2.600836 3.151037 1.785816 1.768138 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 -3.549895 -0.144341 0.108907 2 6 0 -2.153205 0.083754 -0.347573 3 7 0 -1.079614 -0.067618 0.890704 4 6 0 0.335526 -0.046585 0.486593 5 6 0 0.955375 -1.246323 0.171890 6 6 0 2.284220 -1.218268 -0.233564 7 6 0 2.961296 -0.005631 -0.321755 8 6 0 2.316922 1.186185 -0.004797 9 6 0 0.988121 1.173366 0.402168 10 1 0 0.480931 2.100608 0.645266 11 1 0 2.845720 2.127857 -0.073213 12 1 0 3.996590 0.010375 -0.637440 13 1 0 2.787957 -2.144253 -0.478262 14 1 0 0.424088 -2.189534 0.240169 15 1 0 -1.294866 -0.933094 1.393329 16 1 0 -1.270457 0.696179 1.546023 17 8 0 -1.693733 0.341877 -1.389093 18 1 0 -4.226866 0.052624 -0.719861 19 1 0 -3.670534 -1.181113 0.437784 20 1 0 -3.795565 0.505727 0.952806 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3444976 0.7602233 0.7209005 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 497.8747930786 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= 2.63D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000558 0.000021 -0.000025 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -440.726040684 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 -0.000010514 0.000000162 0.000000893 2 6 0.000040377 -0.000037861 0.000019246 3 7 -0.000025396 0.000047958 0.000001508 4 6 -0.000037002 -0.000020417 0.000012582 5 6 0.000026356 0.000013492 0.000032877 6 6 0.000010485 0.000001678 -0.000044814 7 6 -0.000037877 -0.000022450 0.000016649 8 6 0.000025410 0.000018957 0.000032457 9 6 0.000015283 -0.000011821 -0.000036147 10 1 -0.000001145 0.000002454 0.000006041 11 1 -0.000002497 -0.000003182 -0.000004619 12 1 0.000007410 0.000003639 -0.000001362 13 1 -0.000002221 0.000002552 0.000008332 14 1 -0.000004631 0.000002033 -0.000003572 15 1 0.000008203 0.000001989 -0.000024383 16 1 -0.000001507 -0.000020845 0.000001407 17 8 -0.000019015 0.000019955 -0.000008912 18 1 0.000006600 0.000001333 -0.000006523 19 1 0.000004317 0.000000834 -0.000005637 20 1 -0.000002637 -0.000000460 0.000003978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047958 RMS 0.000018640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045598 RMS 0.000011128 Search for a local minimum. Step number 15 out of a maximum of 105 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= -7.09D-08 DEPred=-7.80D-08 R= 9.10D-01 Trust test= 9.10D-01 RLast= 9.49D-03 DXMaxT set to 1.57D+00 ITU= 0 0 0 1 0 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00160 0.00206 0.01567 0.02162 Eigenvalues --- 0.02191 0.02210 0.02213 0.02223 0.02234 Eigenvalues --- 0.02278 0.02365 0.02528 0.04433 0.05763 Eigenvalues --- 0.07252 0.07448 0.08050 0.10883 0.13585 Eigenvalues --- 0.15791 0.15975 0.16001 0.16004 0.16013 Eigenvalues --- 0.16075 0.16131 0.16695 0.20386 0.22046 Eigenvalues --- 0.22396 0.24002 0.24715 0.25744 0.30765 Eigenvalues --- 0.31641 0.33316 0.34179 0.34613 0.35122 Eigenvalues --- 0.35387 0.35614 0.35673 0.35749 0.36273 Eigenvalues --- 0.41195 0.42671 0.43039 0.43553 0.47040 Eigenvalues --- 0.47339 0.48182 0.52732 1.17484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.66178834D-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: 2.29563 -2.00000 0.70437 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00318209 RMS(Int)= 0.00000915 Iteration 2 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81001 0.00001 0.00002 0.00001 0.00003 2.81004 R2 2.05619 -0.00000 -0.00000 -0.00001 -0.00001 2.05618 R3 2.06803 0.00001 -0.00004 -0.00004 -0.00008 2.06795 R4 2.06587 0.00000 0.00004 0.00004 0.00008 2.06595 R5 3.11022 -0.00002 -0.00044 -0.00010 -0.00054 3.10968 R6 2.20581 0.00002 0.00006 0.00001 0.00007 2.20588 R7 2.78141 0.00001 0.00017 0.00004 0.00021 2.78162 R8 1.93456 0.00002 0.00003 0.00000 0.00004 1.93460 R9 1.93570 0.00002 0.00003 -0.00000 0.00003 1.93573 R10 2.62027 0.00002 -0.00004 -0.00000 -0.00005 2.62022 R11 2.61936 -0.00001 -0.00000 -0.00000 -0.00001 2.61935 R12 2.62598 -0.00002 0.00004 -0.00000 0.00004 2.62602 R13 2.04979 0.00000 -0.00001 -0.00000 -0.00002 2.04977 R14 2.62984 0.00002 -0.00003 0.00000 -0.00003 2.62982 R15 2.04499 0.00000 0.00000 -0.00000 0.00000 2.04500 R16 2.62944 -0.00002 0.00002 -0.00000 0.00002 2.62946 R17 2.04558 0.00000 -0.00000 0.00000 -0.00000 2.04557 R18 2.62631 0.00003 -0.00001 0.00001 -0.00000 2.62631 R19 2.04497 -0.00000 0.00000 -0.00000 0.00000 2.04497 R20 2.04939 -0.00000 0.00001 0.00000 0.00001 2.04939 A1 1.89948 0.00001 -0.00004 -0.00000 -0.00004 1.89943 A2 1.91890 0.00000 0.00025 0.00028 0.00053 1.91944 A3 1.93567 -0.00001 -0.00018 -0.00026 -0.00044 1.93523 A4 1.90902 -0.00001 0.00016 0.00015 0.00031 1.90933 A5 1.91826 0.00000 -0.00014 -0.00014 -0.00029 1.91797 A6 1.88241 0.00000 -0.00004 -0.00002 -0.00007 1.88234 A7 1.94724 -0.00002 0.00011 0.00000 0.00011 1.94735 A8 2.31524 -0.00002 -0.00016 -0.00003 -0.00019 2.31505 A9 2.02071 0.00004 0.00005 0.00003 0.00008 2.02078 A10 2.00345 0.00005 0.00003 0.00005 0.00008 2.00353 A11 1.88598 -0.00003 0.00011 -0.00008 0.00002 1.88600 A12 1.86629 -0.00000 0.00010 0.00011 0.00020 1.86650 A13 1.92735 0.00000 -0.00008 -0.00004 -0.00012 1.92722 A14 1.92210 -0.00002 -0.00011 -0.00001 -0.00012 1.92198 A15 1.85158 0.00000 -0.00004 -0.00003 -0.00006 1.85152 A16 2.07117 -0.00001 -0.00003 0.00000 -0.00003 2.07114 A17 2.07370 0.00001 -0.00002 -0.00000 -0.00003 2.07367 A18 2.13795 -0.00001 0.00006 0.00000 0.00006 2.13801 A19 2.06717 0.00001 -0.00004 -0.00000 -0.00004 2.06713 A20 2.11664 -0.00001 0.00005 0.00000 0.00005 2.11669 A21 2.09937 0.00000 -0.00001 0.00000 -0.00001 2.09937 A22 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A23 2.08729 0.00001 -0.00003 0.00000 -0.00003 2.08726 A24 2.09995 -0.00001 0.00003 -0.00000 0.00003 2.09998 A25 2.10204 0.00000 0.00000 -0.00000 0.00000 2.10205 A26 2.09057 -0.00001 0.00004 -0.00000 0.00003 2.09061 A27 2.09057 0.00001 -0.00004 0.00000 -0.00004 2.09053 A28 2.09622 -0.00000 0.00000 -0.00000 0.00000 2.09622 A29 2.09977 0.00001 -0.00002 0.00000 -0.00002 2.09975 A30 2.08719 -0.00000 0.00002 -0.00000 0.00002 2.08721 A31 2.06702 0.00000 -0.00003 -0.00000 -0.00004 2.06698 A32 2.11609 0.00000 0.00002 0.00001 0.00003 2.11612 A33 2.10007 -0.00001 0.00002 -0.00001 0.00001 2.10008 D1 3.05469 0.00001 0.00186 0.00251 0.00436 3.05905 D2 -0.08708 0.00000 0.00195 0.00271 0.00465 -0.08243 D3 -1.13790 0.00000 0.00218 0.00286 0.00504 -1.13286 D4 2.00351 0.00000 0.00227 0.00306 0.00533 2.00885 D5 0.94242 0.00000 0.00217 0.00285 0.00502 0.94744 D6 -2.19936 0.00000 0.00226 0.00305 0.00532 -2.19404 D7 2.99653 0.00000 0.00170 0.00183 0.00353 3.00006 D8 0.83740 -0.00001 0.00170 0.00191 0.00361 0.84102 D9 -1.14920 0.00001 0.00165 0.00193 0.00358 -1.14563 D10 -0.14491 0.00000 0.00162 0.00167 0.00329 -0.14163 D11 -2.30404 -0.00000 0.00163 0.00175 0.00337 -2.30067 D12 1.99254 0.00001 0.00157 0.00177 0.00334 1.99588 D13 -1.56988 0.00001 0.00090 0.00039 0.00129 -1.56859 D14 1.54346 0.00001 0.00098 0.00046 0.00144 1.54490 D15 0.56707 0.00000 0.00100 0.00028 0.00129 0.56836 D16 -2.60277 0.00001 0.00108 0.00035 0.00143 -2.60134 D17 2.60627 -0.00001 0.00084 0.00022 0.00106 2.60733 D18 -0.56358 -0.00000 0.00092 0.00029 0.00121 -0.56237 D19 3.12053 0.00000 0.00011 0.00002 0.00013 3.12066 D20 -0.02380 0.00001 0.00015 0.00011 0.00025 -0.02355 D21 0.00829 -0.00000 0.00003 -0.00005 -0.00002 0.00827 D22 -3.13604 -0.00000 0.00007 0.00003 0.00010 -3.13594 D23 -3.12048 -0.00000 -0.00007 -0.00004 -0.00011 -3.12059 D24 0.02018 -0.00000 -0.00001 -0.00004 -0.00004 0.02014 D25 -0.00828 0.00000 0.00000 0.00004 0.00004 -0.00824 D26 3.13238 0.00000 0.00007 0.00004 0.00011 3.13249 D27 -0.00449 0.00000 -0.00003 0.00002 -0.00001 -0.00449 D28 3.13555 0.00000 -0.00002 0.00006 0.00004 3.13559 D29 3.13982 -0.00000 -0.00007 -0.00006 -0.00013 3.13969 D30 -0.00333 -0.00000 -0.00006 -0.00002 -0.00008 -0.00341 D31 0.00099 0.00000 -0.00000 0.00002 0.00001 0.00101 D32 3.14080 -0.00000 0.00001 0.00001 0.00002 3.14082 D33 -3.13903 -0.00000 -0.00001 -0.00002 -0.00003 -3.13906 D34 0.00078 -0.00000 0.00000 -0.00003 -0.00002 0.00076 D35 -0.00098 -0.00000 0.00004 -0.00003 0.00001 -0.00098 D36 3.14058 -0.00000 -0.00002 0.00000 -0.00002 3.14056 D37 -3.14079 0.00000 0.00002 -0.00003 -0.00000 -3.14080 D38 0.00077 0.00000 -0.00003 0.00001 -0.00002 0.00074 D39 0.00447 -0.00000 -0.00004 0.00001 -0.00003 0.00444 D40 -3.13621 0.00000 -0.00011 0.00001 -0.00010 -3.13630 D41 -3.13709 -0.00000 0.00002 -0.00003 -0.00001 -3.13710 D42 0.00542 0.00000 -0.00005 -0.00003 -0.00008 0.00534 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.017251 0.001800 NO RMS Displacement 0.003182 0.001200 NO Predicted change in Energy=-7.422891D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124947 0.229036 0.025560 2 6 0 0.366604 0.552816 1.456629 3 7 0 1.415916 -0.509329 2.148507 4 6 0 1.851621 -0.149813 3.507772 5 6 0 2.983371 0.637193 3.657164 6 6 0 3.375936 0.994782 4.941333 7 6 0 2.636496 0.569336 6.040826 8 6 0 1.501590 -0.216457 5.865739 9 6 0 1.097109 -0.581798 4.587297 10 1 0 0.210371 -1.190049 4.446404 11 1 0 0.928711 -0.546900 6.722286 12 1 0 2.947181 0.850186 7.038995 13 1 0 4.259598 1.603908 5.079853 14 1 0 3.556357 0.968506 2.797818 15 1 0 2.224492 -0.606327 1.528146 16 1 0 0.953397 -1.423268 2.156893 17 8 0 -0.038566 1.394851 2.156203 18 1 0 -0.635014 0.903518 -0.363622 19 1 0 1.049091 0.353571 -0.547127 20 1 0 -0.203447 -0.807374 -0.089388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487007 0.000000 3 N 2.592044 1.645570 0.000000 4 C 3.905219 2.627955 1.471968 0.000000 5 C 4.639583 3.420079 2.459161 1.386563 0.000000 6 C 5.943074 4.625427 3.728794 2.385107 1.389629 7 C 6.527412 5.115422 4.219416 2.747647 2.409724 8 C 6.016752 4.617383 3.729735 2.384737 2.793241 9 C 4.734132 3.409116 2.460607 1.386101 2.430859 10 H 4.643810 3.464209 2.682732 2.157967 3.413392 11 H 6.789275 5.408556 4.599808 3.367869 3.875395 12 H 7.585454 6.157160 5.301879 3.830116 3.388725 13 H 6.673192 5.421065 4.598379 3.368283 2.141807 14 H 4.472897 3.485127 2.680875 2.158888 1.084692 15 H 2.713612 2.190998 1.023744 2.065516 2.579720 16 H 2.821174 2.177063 1.024344 2.062369 3.258391 17 O 2.434235 1.167300 2.396138 2.790257 3.458183 18 H 1.088085 2.107023 3.537406 4.720228 5.415751 19 H 1.094313 2.126153 2.854050 4.164091 4.636587 20 H 1.093253 2.136643 2.778370 4.194669 5.126328 6 7 8 9 10 6 C 0.000000 7 C 1.391639 0.000000 8 C 2.415532 1.391451 0.000000 9 C 2.793564 2.409890 1.389781 0.000000 10 H 3.878047 3.394658 2.151660 1.084493 0.000000 11 H 3.396688 2.151024 1.082154 2.141904 2.471698 12 H 2.145908 1.082471 2.145691 3.388830 4.286516 13 H 1.082165 2.151341 3.396756 3.875727 4.960211 14 H 2.151256 3.394492 3.877930 3.413734 4.309620 15 H 3.941982 4.681475 4.414668 3.260368 3.593556 16 H 4.412343 4.678485 3.938584 2.575964 2.418334 17 O 4.424458 4.788290 4.327707 3.332734 3.462470 18 H 6.651211 7.199403 6.680146 5.451423 5.313572 19 H 5.995712 6.779936 6.454032 5.219151 5.293540 20 H 6.431789 6.894935 6.222529 4.859395 4.570678 11 12 13 14 15 11 H 0.000000 12 H 2.475152 0.000000 13 H 4.291664 2.475636 0.000000 14 H 4.960084 4.286336 2.471025 0.000000 15 H 5.353659 5.745708 4.652033 2.421989 0.000000 16 H 4.648811 5.742707 5.351491 3.592599 1.636581 17 O 5.055209 5.749174 5.202465 3.676535 3.085547 18 H 7.399935 8.223971 7.353855 5.250382 3.746357 19 H 7.325961 7.835727 6.598000 4.225303 2.570939 20 H 6.910031 7.967924 7.242521 5.062197 2.924333 16 17 18 19 20 16 H 0.000000 17 O 2.987606 0.000000 18 H 3.780209 2.635655 0.000000 19 H 3.236980 3.094391 1.781102 0.000000 20 H 2.600652 3.149550 1.785667 1.768098 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 -3.550303 -0.140628 0.110233 2 6 0 -2.153170 0.081170 -0.348041 3 7 0 -1.079720 -0.064373 0.890678 4 6 0 0.335554 -0.044624 0.486573 5 6 0 0.955363 -1.245353 0.175699 6 6 0 2.284303 -1.218592 -0.229603 7 6 0 2.961435 -0.006271 -0.321413 8 6 0 2.317052 1.186553 -0.008237 9 6 0 0.988185 1.175047 0.398546 10 1 0 0.481014 2.103048 0.638788 11 1 0 2.845922 2.127978 -0.079457 12 1 0 3.996781 0.008761 -0.636972 13 1 0 2.788014 -2.145360 -0.471383 14 1 0 0.424009 -2.188318 0.246672 15 1 0 -1.294607 -0.927767 1.397064 16 1 0 -1.270715 0.702138 1.542800 17 8 0 -1.693530 0.331521 -1.391422 18 1 0 -4.226668 0.048073 -0.720941 19 1 0 -3.672486 -1.173342 0.450961 20 1 0 -3.795491 0.519416 0.946551 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3453267 0.7600834 0.7209346 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 497.8753457225 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= 2.63D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.002177 0.000012 0.000011 Ang= 0.25 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) = -440.726040672 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 -0.000018968 -0.000017725 0.000005892 2 6 0.000014112 0.000006129 0.000013693 3 7 -0.000006464 0.000010193 0.000055765 4 6 -0.000045019 -0.000029479 -0.000032573 5 6 0.000030711 0.000021148 0.000055360 6 6 0.000012852 0.000003487 -0.000062285 7 6 -0.000047556 -0.000029245 0.000021328 8 6 0.000027151 0.000021260 0.000035714 9 6 0.000017663 -0.000007647 -0.000034316 10 1 -0.000002438 0.000003456 0.000006375 11 1 -0.000002838 -0.000004251 -0.000005975 12 1 0.000010293 0.000005149 -0.000002397 13 1 -0.000003552 0.000001826 0.000010914 14 1 -0.000004350 -0.000000459 -0.000006965 15 1 -0.000003920 0.000010418 -0.000027593 16 1 0.000007432 -0.000011197 -0.000004061 17 8 -0.000003216 0.000004348 -0.000016560 18 1 0.000009492 0.000002667 -0.000008170 19 1 0.000006507 0.000007696 -0.000007050 20 1 0.000002107 0.000002226 0.000002904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062285 RMS 0.000021064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039008 RMS 0.000011328 Search for a local minimum. Step number 16 out of a maximum of 105 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= 1.16D-08 DEPred=-7.42D-08 R=-1.57D-01 Trust test=-1.57D-01 RLast= 1.52D-02 DXMaxT set to 7.84D-01 ITU= -1 0 0 0 1 0 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00144 0.00217 0.01533 0.02165 Eigenvalues --- 0.02188 0.02210 0.02213 0.02223 0.02234 Eigenvalues --- 0.02279 0.02355 0.02541 0.04407 0.05810 Eigenvalues --- 0.07286 0.07448 0.09034 0.10846 0.13837 Eigenvalues --- 0.15764 0.15972 0.16001 0.16005 0.16012 Eigenvalues --- 0.16092 0.16134 0.16993 0.19471 0.22050 Eigenvalues --- 0.22274 0.24114 0.24660 0.25900 0.28734 Eigenvalues --- 0.32734 0.33521 0.34204 0.34863 0.35173 Eigenvalues --- 0.35497 0.35616 0.35674 0.35893 0.36276 Eigenvalues --- 0.41227 0.42693 0.43234 0.43478 0.46876 Eigenvalues --- 0.47353 0.48191 0.52717 1.17972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.58422107D-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: 2.51970 -2.00000 0.48030 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00434395 RMS(Int)= 0.00001560 Iteration 2 RMS(Cart)= 0.00001751 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81004 0.00001 0.00005 -0.00000 0.00005 2.81008 R2 2.05618 -0.00000 -0.00001 0.00000 -0.00001 2.05617 R3 2.06795 0.00001 -0.00008 0.00001 -0.00007 2.06788 R4 2.06595 -0.00000 0.00009 -0.00002 0.00008 2.06603 R5 3.10968 0.00000 -0.00067 0.00022 -0.00045 3.10922 R6 2.20588 -0.00001 0.00008 -0.00003 0.00005 2.20593 R7 2.78162 -0.00002 0.00024 -0.00013 0.00010 2.78172 R8 1.93460 0.00001 0.00005 -0.00000 0.00005 1.93464 R9 1.93573 0.00001 0.00004 -0.00002 0.00002 1.93575 R10 2.62022 0.00003 -0.00003 0.00003 0.00000 2.62023 R11 2.61935 -0.00001 -0.00003 -0.00000 -0.00003 2.61932 R12 2.62602 -0.00003 0.00002 -0.00004 -0.00002 2.62600 R13 2.04977 0.00000 -0.00002 0.00001 -0.00001 2.04976 R14 2.62982 0.00003 -0.00000 0.00004 0.00003 2.62985 R15 2.04500 -0.00000 0.00000 -0.00000 0.00000 2.04500 R16 2.62946 -0.00003 -0.00000 -0.00003 -0.00003 2.62943 R17 2.04557 0.00000 0.00000 0.00000 0.00000 2.04558 R18 2.62631 0.00003 0.00002 0.00002 0.00004 2.62635 R19 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 R20 2.04939 -0.00000 0.00001 0.00000 0.00001 2.04941 A1 1.89943 0.00001 -0.00003 0.00002 -0.00001 1.89942 A2 1.91944 -0.00000 0.00062 -0.00006 0.00056 1.92000 A3 1.93523 -0.00000 -0.00052 0.00004 -0.00048 1.93475 A4 1.90933 -0.00001 0.00034 -0.00007 0.00027 1.90960 A5 1.91797 0.00000 -0.00033 0.00004 -0.00028 1.91769 A6 1.88234 0.00000 -0.00007 0.00002 -0.00005 1.88230 A7 1.94735 -0.00003 0.00010 -0.00007 0.00003 1.94738 A8 2.31505 -0.00000 -0.00023 0.00007 -0.00015 2.31490 A9 2.02078 0.00003 0.00013 -0.00001 0.00012 2.02091 A10 2.00353 0.00004 0.00017 -0.00002 0.00015 2.00369 A11 1.88600 -0.00004 -0.00006 -0.00020 -0.00026 1.88575 A12 1.86650 0.00000 0.00026 0.00006 0.00033 1.86682 A13 1.92722 0.00001 -0.00012 0.00006 -0.00006 1.92716 A14 1.92198 -0.00001 -0.00016 0.00008 -0.00008 1.92190 A15 1.85152 0.00000 -0.00010 -0.00000 -0.00010 1.85142 A16 2.07114 0.00000 -0.00003 0.00005 0.00002 2.07116 A17 2.07367 0.00001 -0.00002 -0.00001 -0.00003 2.07364 A18 2.13801 -0.00001 0.00006 -0.00004 0.00002 2.13803 A19 2.06713 0.00001 -0.00004 0.00002 -0.00002 2.06711 A20 2.11669 -0.00001 0.00004 -0.00005 -0.00001 2.11668 A21 2.09937 0.00000 0.00000 0.00003 0.00003 2.09940 A22 2.09594 0.00000 0.00001 0.00000 0.00001 2.09595 A23 2.08726 0.00001 -0.00002 0.00003 0.00002 2.08728 A24 2.09998 -0.00001 0.00001 -0.00004 -0.00003 2.09995 A25 2.10205 0.00000 0.00000 -0.00000 0.00000 2.10205 A26 2.09061 -0.00001 0.00002 -0.00004 -0.00002 2.09059 A27 2.09053 0.00001 -0.00002 0.00004 0.00002 2.09055 A28 2.09622 -0.00000 -0.00000 -0.00001 -0.00002 2.09621 A29 2.09975 0.00001 -0.00000 0.00003 0.00003 2.09978 A30 2.08721 -0.00001 0.00000 -0.00002 -0.00001 2.08720 A31 2.06698 0.00001 -0.00003 0.00003 0.00000 2.06699 A32 2.11612 0.00000 0.00005 -0.00000 0.00005 2.11617 A33 2.10008 -0.00001 -0.00002 -0.00003 -0.00005 2.10003 D1 3.05905 0.00001 0.00519 -0.00017 0.00502 3.06407 D2 -0.08243 0.00000 0.00550 -0.00031 0.00519 -0.07724 D3 -1.13286 0.00000 0.00596 -0.00028 0.00568 -1.12718 D4 2.00885 -0.00000 0.00627 -0.00041 0.00585 2.01470 D5 0.94744 0.00000 0.00594 -0.00026 0.00568 0.95312 D6 -2.19404 -0.00000 0.00625 -0.00040 0.00585 -2.18819 D7 3.00006 0.00000 0.00454 0.00066 0.00520 3.00526 D8 0.84102 -0.00001 0.00463 0.00074 0.00537 0.84639 D9 -1.14563 0.00001 0.00464 0.00080 0.00544 -1.14018 D10 -0.14163 0.00000 0.00429 0.00077 0.00506 -0.13656 D11 -2.30067 -0.00000 0.00438 0.00085 0.00523 -2.29544 D12 1.99588 0.00001 0.00439 0.00092 0.00530 2.00118 D13 -1.56859 0.00001 0.00196 0.00013 0.00209 -1.56649 D14 1.54490 0.00002 0.00219 0.00007 0.00226 1.54716 D15 0.56836 -0.00000 0.00191 -0.00009 0.00182 0.57018 D16 -2.60134 -0.00000 0.00214 -0.00016 0.00199 -2.59935 D17 2.60733 -0.00001 0.00162 -0.00000 0.00162 2.60895 D18 -0.56237 -0.00000 0.00186 -0.00007 0.00179 -0.56058 D19 3.12066 0.00000 0.00019 -0.00003 0.00016 3.12082 D20 -0.02355 0.00000 0.00038 -0.00008 0.00030 -0.02324 D21 0.00827 -0.00000 -0.00005 0.00004 -0.00001 0.00826 D22 -3.13594 -0.00000 0.00014 -0.00001 0.00013 -3.13581 D23 -3.12059 -0.00000 -0.00017 0.00003 -0.00015 -3.12074 D24 0.02014 -0.00000 -0.00012 0.00002 -0.00010 0.02004 D25 -0.00824 0.00000 0.00007 -0.00004 0.00003 -0.00822 D26 3.13249 -0.00000 0.00013 -0.00005 0.00007 3.13257 D27 -0.00449 0.00000 0.00001 -0.00000 0.00001 -0.00448 D28 3.13559 0.00000 0.00008 -0.00002 0.00006 3.13565 D29 3.13969 0.00000 -0.00017 0.00004 -0.00013 3.13956 D30 -0.00341 0.00000 -0.00011 0.00003 -0.00008 -0.00350 D31 0.00101 -0.00000 0.00001 -0.00003 -0.00002 0.00099 D32 3.14082 -0.00000 0.00002 -0.00003 -0.00001 3.14082 D33 -3.13906 -0.00000 -0.00005 -0.00001 -0.00007 -3.13913 D34 0.00076 -0.00000 -0.00005 -0.00001 -0.00006 0.00070 D35 -0.00098 0.00000 0.00000 0.00003 0.00003 -0.00095 D36 3.14056 0.00000 -0.00002 -0.00001 -0.00002 3.14054 D37 -3.14080 0.00000 -0.00000 0.00002 0.00002 -3.14078 D38 0.00074 0.00000 -0.00002 -0.00001 -0.00003 0.00071 D39 0.00444 -0.00000 -0.00004 0.00001 -0.00004 0.00440 D40 -3.13630 0.00000 -0.00010 0.00002 -0.00008 -3.13639 D41 -3.13710 -0.00000 -0.00002 0.00004 0.00002 -3.13708 D42 0.00534 0.00000 -0.00008 0.00005 -0.00003 0.00531 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.022717 0.001800 NO RMS Displacement 0.004344 0.001200 NO Predicted change in Energy=-7.439737D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123096 0.227351 0.025923 2 6 0 0.369384 0.554982 1.455350 3 7 0 1.417150 -0.507889 2.147883 4 6 0 1.852165 -0.149016 3.507598 5 6 0 2.983016 0.639107 3.657927 6 6 0 3.374967 0.995866 4.942502 7 6 0 2.635827 0.568508 6.041475 8 6 0 1.501833 -0.218360 5.865448 9 6 0 1.097975 -0.582912 4.586560 10 1 0 0.211965 -1.192076 4.444976 11 1 0 0.929187 -0.550319 6.721565 12 1 0 2.946066 0.848735 7.039959 13 1 0 4.257893 1.605885 5.081784 14 1 0 3.555676 0.971995 2.798980 15 1 0 2.226143 -0.605164 1.528070 16 1 0 0.954270 -1.421661 2.155735 17 8 0 -0.031709 1.400449 2.153178 18 1 0 -0.632151 0.906176 -0.364861 19 1 0 1.047168 0.341550 -0.548964 20 1 0 -0.214157 -0.806821 -0.083799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487031 0.000000 3 N 2.591885 1.645330 0.000000 4 C 3.905559 2.627921 1.472023 0.000000 5 C 4.641135 3.418990 2.459221 1.386565 0.000000 6 C 5.944579 4.624730 3.728836 2.385085 1.389617 7 C 6.528175 5.115612 4.219462 2.747635 2.409736 8 C 6.016612 4.618383 3.729784 2.384743 2.793260 9 C 4.733532 3.410297 2.460620 1.386084 2.430858 10 H 4.642273 3.466245 2.682763 2.157987 3.413415 11 H 6.788680 5.409999 4.599835 3.367866 3.875413 12 H 7.586302 6.157389 5.301926 3.830105 3.388724 13 H 6.675225 5.419956 4.598439 3.368274 2.141808 14 H 4.475148 3.483059 2.680910 2.158878 1.084685 15 H 2.715204 2.190613 1.023768 2.065541 2.580186 16 H 2.818899 2.177097 1.024353 2.062372 3.258705 17 O 2.434202 1.167328 2.396033 2.790031 3.454342 18 H 1.088078 2.107030 3.537385 4.720295 5.415125 19 H 1.094277 2.126551 2.851564 4.164657 4.640472 20 H 1.093294 2.136354 2.780454 4.195297 5.129633 6 7 8 9 10 6 C 0.000000 7 C 1.391655 0.000000 8 C 2.415534 1.391434 0.000000 9 C 2.793551 2.409882 1.389803 0.000000 10 H 3.878041 3.394638 2.151655 1.084500 0.000000 11 H 3.396703 2.151027 1.082154 2.141914 2.471663 12 H 2.145910 1.082472 2.145689 3.388838 4.286509 13 H 1.082165 2.151338 3.396743 3.875714 4.960205 14 H 2.151258 3.394509 3.877943 3.413718 4.309629 15 H 3.942263 4.681471 4.414418 3.260003 3.593009 16 H 4.412515 4.678396 3.938240 2.575474 2.417509 17 O 4.421476 4.788186 4.330501 3.336353 3.468846 18 H 6.650799 7.199641 6.680959 5.452273 5.315046 19 H 6.000248 6.783010 6.454835 5.218316 5.290463 20 H 6.433909 6.894411 6.219681 4.856344 4.565063 11 12 13 14 15 11 H 0.000000 12 H 2.475183 0.000000 13 H 4.291664 2.475603 0.000000 14 H 4.960096 4.286341 2.471056 0.000000 15 H 5.353270 5.745697 4.652487 2.422870 0.000000 16 H 4.648298 5.742613 5.351797 3.593142 1.636549 17 O 5.059543 5.749101 5.198040 3.670145 3.084014 18 H 7.401120 8.224250 7.353099 5.249011 3.746623 19 H 7.325977 7.839311 6.603986 4.230698 2.569109 20 H 6.905505 7.967170 7.245938 5.068159 2.931527 16 17 18 19 20 16 H 0.000000 17 O 2.989392 0.000000 18 H 3.780073 2.635404 0.000000 19 H 3.230006 3.096258 1.781237 0.000000 20 H 2.599761 3.147919 1.785518 1.768070 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 -3.550883 -0.134962 0.112324 2 6 0 -2.153185 0.077295 -0.348816 3 7 0 -1.079791 -0.059126 0.890669 4 6 0 0.335578 -0.041509 0.486598 5 6 0 0.955312 -1.243806 0.181685 6 6 0 2.284342 -1.219146 -0.223415 7 6 0 2.961650 -0.007349 -0.320914 8 6 0 2.317342 1.187040 -0.013680 9 6 0 0.988359 1.177637 0.392852 10 1 0 0.481290 2.106869 0.628540 11 1 0 2.846325 2.128059 -0.089287 12 1 0 3.997076 0.006010 -0.636288 13 1 0 2.788013 -2.147110 -0.460646 14 1 0 0.423778 -2.186327 0.256970 15 1 0 -1.294345 -0.919250 1.402776 16 1 0 -1.271051 0.711553 1.537796 17 8 0 -1.693335 0.315438 -1.394990 18 1 0 -4.226648 0.042499 -0.721799 19 1 0 -3.675517 -1.161860 0.469243 20 1 0 -3.794794 0.538728 0.938120 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3464157 0.7598610 0.7209796 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 497.8731608509 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= 2.63D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 0.003376 0.000011 0.000024 Ang= 0.39 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) = -440.726040581 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 -0.000019676 -0.000027045 0.000008053 2 6 -0.000011383 0.000044683 0.000001812 3 7 0.000005706 -0.000027459 0.000082159 4 6 -0.000034305 -0.000023427 -0.000055043 5 6 0.000022067 0.000016178 0.000050236 6 6 0.000009530 0.000002613 -0.000048729 7 6 -0.000034806 -0.000021244 0.000016139 8 6 0.000017029 0.000012277 0.000022688 9 6 0.000012149 -0.000001559 -0.000017037 10 1 -0.000002193 0.000002344 0.000003813 11 1 -0.000001897 -0.000003289 -0.000005087 12 1 0.000008336 0.000004381 -0.000002183 13 1 -0.000003203 0.000001458 0.000008683 14 1 -0.000002610 -0.000001236 -0.000006758 15 1 -0.000010187 0.000016613 -0.000022285 16 1 0.000014762 -0.000000656 -0.000007406 17 8 0.000012088 -0.000011442 -0.000017625 18 1 0.000007752 0.000002798 -0.000005872 19 1 0.000005947 0.000010293 -0.000005678 20 1 0.000004892 0.000003718 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082159 RMS 0.000021221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036307 RMS 0.000009795 Search for a local minimum. Step number 17 out of a maximum of 105 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= 9.12D-08 DEPred=-7.44D-08 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.94D-02 DXMaxT set to 3.92D-01 ITU= -1 -1 0 0 0 1 0 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00140 0.00232 0.01532 0.02172 Eigenvalues --- 0.02187 0.02211 0.02214 0.02224 0.02234 Eigenvalues --- 0.02278 0.02342 0.02544 0.04257 0.05982 Eigenvalues --- 0.07266 0.07445 0.10137 0.10965 0.14477 Eigenvalues --- 0.15578 0.15958 0.16001 0.16006 0.16008 Eigenvalues --- 0.16077 0.16239 0.16813 0.18134 0.22028 Eigenvalues --- 0.22134 0.24129 0.24346 0.25523 0.26847 Eigenvalues --- 0.32807 0.33827 0.34208 0.34862 0.35206 Eigenvalues --- 0.35554 0.35614 0.35674 0.36009 0.36203 Eigenvalues --- 0.41271 0.42698 0.42944 0.43848 0.46303 Eigenvalues --- 0.47347 0.48066 0.48826 1.18807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.23529539D-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: 1.47903 -0.01949 -0.45954 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00372617 RMS(Int)= 0.00001075 Iteration 2 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81008 0.00001 0.00004 0.00000 0.00004 2.81012 R2 2.05617 -0.00000 -0.00001 0.00000 -0.00001 2.05616 R3 2.06788 0.00001 -0.00007 0.00002 -0.00005 2.06784 R4 2.06603 -0.00000 0.00007 -0.00002 0.00005 2.06608 R5 3.10922 0.00002 -0.00047 0.00015 -0.00031 3.10891 R6 2.20593 -0.00002 0.00006 -0.00002 0.00003 2.20596 R7 2.78172 -0.00004 0.00014 -0.00009 0.00006 2.78178 R8 1.93464 0.00000 0.00004 0.00000 0.00004 1.93468 R9 1.93575 -0.00001 0.00002 -0.00001 0.00001 1.93576 R10 2.62023 0.00002 -0.00002 0.00004 0.00002 2.62024 R11 2.61932 -0.00000 -0.00002 -0.00001 -0.00003 2.61929 R12 2.62600 -0.00002 0.00001 -0.00004 -0.00003 2.62596 R13 2.04976 0.00000 -0.00001 0.00001 -0.00001 2.04975 R14 2.62985 0.00002 0.00000 0.00003 0.00004 2.62989 R15 2.04500 -0.00000 0.00000 -0.00000 -0.00000 2.04500 R16 2.62943 -0.00002 -0.00001 -0.00003 -0.00004 2.62939 R17 2.04558 0.00000 0.00000 0.00000 0.00000 2.04558 R18 2.62635 0.00001 0.00002 0.00002 0.00004 2.62639 R19 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 R20 2.04941 -0.00000 0.00001 -0.00000 0.00001 2.04942 A1 1.89942 0.00001 -0.00003 0.00002 -0.00000 1.89942 A2 1.92000 -0.00000 0.00051 -0.00011 0.00041 1.92041 A3 1.93475 0.00000 -0.00043 0.00009 -0.00035 1.93440 A4 1.90960 -0.00001 0.00027 -0.00009 0.00018 1.90978 A5 1.91769 0.00000 -0.00027 0.00006 -0.00021 1.91748 A6 1.88230 0.00000 -0.00005 0.00003 -0.00003 1.88227 A7 1.94738 -0.00002 0.00006 -0.00007 -0.00000 1.94738 A8 2.31490 0.00001 -0.00016 0.00004 -0.00012 2.31478 A9 2.02091 0.00001 0.00010 0.00002 0.00012 2.02103 A10 2.00369 0.00002 0.00011 0.00005 0.00016 2.00384 A11 1.88575 -0.00003 -0.00011 -0.00021 -0.00032 1.88542 A12 1.86682 0.00001 0.00025 0.00007 0.00032 1.86715 A13 1.92716 0.00001 -0.00009 0.00002 -0.00006 1.92710 A14 1.92190 -0.00001 -0.00009 0.00008 -0.00002 1.92188 A15 1.85142 -0.00000 -0.00008 -0.00001 -0.00009 1.85133 A16 2.07116 0.00001 -0.00001 0.00003 0.00003 2.07118 A17 2.07364 0.00000 -0.00003 0.00001 -0.00002 2.07362 A18 2.13803 -0.00001 0.00004 -0.00004 -0.00000 2.13803 A19 2.06711 0.00001 -0.00003 0.00002 -0.00001 2.06711 A20 2.11668 -0.00001 0.00002 -0.00004 -0.00003 2.11665 A21 2.09940 0.00000 0.00001 0.00002 0.00003 2.09943 A22 2.09595 0.00000 0.00001 0.00000 0.00001 2.09596 A23 2.08728 0.00001 -0.00001 0.00003 0.00003 2.08731 A24 2.09995 -0.00001 -0.00000 -0.00004 -0.00004 2.09991 A25 2.10205 0.00000 0.00000 -0.00000 0.00000 2.10205 A26 2.09059 -0.00001 0.00000 -0.00004 -0.00003 2.09055 A27 2.09055 0.00001 -0.00001 0.00004 0.00003 2.09058 A28 2.09621 -0.00000 -0.00001 -0.00001 -0.00002 2.09619 A29 2.09978 0.00001 0.00001 0.00003 0.00003 2.09982 A30 2.08720 -0.00000 0.00000 -0.00002 -0.00002 2.08718 A31 2.06699 0.00001 -0.00002 0.00003 0.00001 2.06700 A32 2.11617 0.00000 0.00004 0.00001 0.00004 2.11621 A33 2.10003 -0.00001 -0.00002 -0.00003 -0.00006 2.09998 D1 3.06407 0.00000 0.00441 -0.00060 0.00381 3.06788 D2 -0.07724 0.00000 0.00463 -0.00073 0.00389 -0.07335 D3 -1.12718 -0.00000 0.00504 -0.00076 0.00427 -1.12291 D4 2.01470 -0.00000 0.00525 -0.00090 0.00436 2.01905 D5 0.95312 -0.00000 0.00503 -0.00074 0.00428 0.95740 D6 -2.18819 -0.00000 0.00524 -0.00088 0.00437 -2.18383 D7 3.00526 0.00000 0.00411 0.00070 0.00482 3.01008 D8 0.84639 -0.00000 0.00423 0.00080 0.00503 0.85142 D9 -1.14018 0.00001 0.00425 0.00088 0.00513 -1.13505 D10 -0.13656 0.00000 0.00394 0.00081 0.00475 -0.13182 D11 -2.29544 -0.00000 0.00406 0.00091 0.00497 -2.29047 D12 2.00118 0.00001 0.00407 0.00099 0.00507 2.00625 D13 -1.56649 0.00001 0.00160 0.00003 0.00163 -1.56487 D14 1.54716 0.00001 0.00174 0.00005 0.00179 1.54895 D15 0.57018 -0.00001 0.00146 -0.00020 0.00127 0.57145 D16 -2.59935 -0.00001 0.00161 -0.00018 0.00143 -2.59792 D17 2.60895 -0.00000 0.00126 -0.00015 0.00111 2.61006 D18 -0.56058 -0.00000 0.00141 -0.00014 0.00128 -0.55931 D19 3.12082 0.00000 0.00014 -0.00001 0.00013 3.12095 D20 -0.02324 0.00000 0.00026 0.00001 0.00027 -0.02297 D21 0.00826 -0.00000 -0.00002 -0.00003 -0.00004 0.00821 D22 -3.13581 -0.00000 0.00011 -0.00001 0.00010 -3.13571 D23 -3.12074 -0.00000 -0.00012 -0.00002 -0.00014 -3.12088 D24 0.02004 -0.00000 -0.00007 -0.00003 -0.00010 0.01994 D25 -0.00822 0.00000 0.00003 0.00000 0.00003 -0.00818 D26 3.13257 -0.00000 0.00009 -0.00001 0.00007 3.13264 D27 -0.00448 0.00000 0.00000 0.00003 0.00003 -0.00445 D28 3.13565 0.00000 0.00005 0.00003 0.00007 3.13572 D29 3.13956 0.00000 -0.00012 0.00001 -0.00011 3.13945 D30 -0.00350 0.00000 -0.00008 0.00001 -0.00007 -0.00357 D31 0.00099 -0.00000 -0.00000 -0.00001 -0.00001 0.00098 D32 3.14082 -0.00000 0.00001 -0.00001 -0.00001 3.14081 D33 -3.13913 -0.00000 -0.00005 -0.00001 -0.00006 -3.13918 D34 0.00070 -0.00000 -0.00004 -0.00001 -0.00005 0.00065 D35 -0.00095 -0.00000 0.00002 -0.00002 0.00000 -0.00095 D36 3.14054 0.00000 -0.00002 0.00000 -0.00002 3.14052 D37 -3.14078 -0.00000 0.00001 -0.00001 -0.00000 -3.14078 D38 0.00071 0.00000 -0.00003 0.00001 -0.00002 0.00069 D39 0.00440 0.00000 -0.00003 0.00002 -0.00001 0.00439 D40 -3.13639 0.00000 -0.00008 0.00003 -0.00005 -3.13644 D41 -3.13708 -0.00000 0.00000 0.00000 0.00000 -3.13708 D42 0.00531 0.00000 -0.00005 0.00002 -0.00003 0.00528 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.019010 0.001800 NO RMS Displacement 0.003726 0.001200 NO Predicted change in Energy=-5.617236D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121297 0.225751 0.026298 2 6 0 0.371835 0.556941 1.454187 3 7 0 1.418334 -0.506543 2.147303 4 6 0 1.852693 -0.148282 3.507421 5 6 0 2.982848 0.640680 3.658660 6 6 0 3.374206 0.996683 4.943606 7 6 0 2.635205 0.567738 6.042080 8 6 0 1.501948 -0.219954 5.865156 9 6 0 1.098676 -0.583763 4.585848 10 1 0 0.213242 -1.193619 4.443610 11 1 0 0.929404 -0.553170 6.720852 12 1 0 2.945024 0.847402 7.040853 13 1 0 4.256538 1.607392 5.083627 14 1 0 3.555315 0.974873 2.800097 15 1 0 2.227707 -0.603862 1.527958 16 1 0 0.955277 -1.420236 2.154563 17 8 0 -0.025513 1.405535 2.150390 18 1 0 -0.630259 0.907914 -0.365774 19 1 0 1.045055 0.331490 -0.550660 20 1 0 -0.223068 -0.806585 -0.078785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487052 0.000000 3 N 2.591761 1.645165 0.000000 4 C 3.905874 2.627936 1.472053 0.000000 5 C 4.642704 3.418202 2.459274 1.386573 0.000000 6 C 5.946064 4.624246 3.728866 2.385073 1.389599 7 C 6.528883 5.115830 4.219495 2.747636 2.409744 8 C 6.016404 4.619238 3.729820 2.384758 2.793274 9 C 4.732872 3.411276 2.460619 1.386070 2.430853 10 H 4.640658 3.467890 2.682786 2.158003 3.413432 11 H 6.787990 5.411191 4.599845 3.367867 3.875426 12 H 7.587086 6.157638 5.301960 3.830106 3.388716 13 H 6.677255 5.419151 4.598492 3.368277 2.141810 14 H 4.477457 3.481477 2.680937 2.158867 1.084681 15 H 2.716653 2.190243 1.023789 2.065542 2.580507 16 H 2.816790 2.177190 1.024358 2.062389 3.258946 17 O 2.434176 1.167346 2.395986 2.789899 3.451104 18 H 1.088073 2.107044 3.537369 4.720407 5.414982 19 H 1.094253 2.126843 2.849673 4.165391 4.644245 20 H 1.093320 2.136145 2.782030 4.195596 5.132346 6 7 8 9 10 6 C 0.000000 7 C 1.391675 0.000000 8 C 2.415535 1.391414 0.000000 9 C 2.793535 2.409873 1.389825 0.000000 10 H 3.878030 3.394612 2.151646 1.084504 0.000000 11 H 3.396720 2.151029 1.082153 2.141922 2.471617 12 H 2.145909 1.082473 2.145689 3.388847 4.286499 13 H 1.082165 2.151333 3.396726 3.875699 4.960194 14 H 2.151258 3.394527 3.877952 3.413697 4.309634 15 H 3.942443 4.681453 4.414227 3.259725 3.592618 16 H 4.412650 4.678353 3.938023 2.575150 2.416962 17 O 4.418971 4.788170 4.332994 3.339545 3.474401 18 H 6.650800 7.199970 6.681533 5.452786 5.315836 19 H 6.004530 6.785912 6.455659 5.217688 5.287778 20 H 6.435571 6.893727 6.216932 4.853396 4.559848 11 12 13 14 15 11 H 0.000000 12 H 2.475223 0.000000 13 H 4.291662 2.475558 0.000000 14 H 4.960105 4.286341 2.471094 0.000000 15 H 5.352972 5.745670 4.652804 2.423486 0.000000 16 H 4.647953 5.742570 5.352035 3.593530 1.636514 17 O 5.063349 5.749107 5.194284 3.664685 3.082547 18 H 7.401863 8.224624 7.352960 5.248452 3.746953 19 H 7.326041 7.842647 6.609594 4.235908 2.567917 20 H 6.901266 7.966287 7.248769 5.073237 2.937519 16 17 18 19 20 16 H 0.000000 17 O 2.991144 0.000000 18 H 3.779722 2.635228 0.000000 19 H 3.224102 3.097638 1.781326 0.000000 20 H 2.598635 3.146701 1.785406 1.768054 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 -3.551409 -0.129790 0.114149 2 6 0 -2.153234 0.073878 -0.349480 3 7 0 -1.079831 -0.054745 0.890613 4 6 0 0.335605 -0.038866 0.486594 5 6 0 0.955406 -1.242455 0.186920 6 6 0 2.284504 -1.219508 -0.217999 7 6 0 2.961856 -0.008123 -0.320474 8 6 0 2.317507 1.187543 -0.018435 9 6 0 0.988415 1.179854 0.387854 10 1 0 0.481354 2.110101 0.619539 11 1 0 2.846492 2.128245 -0.097879 12 1 0 3.997350 0.003858 -0.635683 13 1 0 2.788234 -2.148447 -0.451256 14 1 0 0.423796 -2.184619 0.265979 15 1 0 -1.294085 -0.912136 1.407450 16 1 0 -1.271382 0.719354 1.533565 17 8 0 -1.693228 0.301195 -1.398011 18 1 0 -4.226745 0.038484 -0.722216 19 1 0 -3.678406 -1.151608 0.484485 20 1 0 -3.793868 0.555222 0.931045 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3473532 0.7596572 0.7210037 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 497.8693363780 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= 2.63D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 0.002932 0.000008 0.000009 Ang= 0.34 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) = -440.726040482 A.U. after 9 cycles NFock= 9 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 -0.000016213 -0.000030185 0.000008087 2 6 -0.000034220 0.000070681 -0.000007392 3 7 0.000017092 -0.000052537 0.000094187 4 6 -0.000020557 -0.000016274 -0.000066776 5 6 0.000009698 0.000011342 0.000038134 6 6 0.000005440 0.000001188 -0.000030453 7 6 -0.000017906 -0.000011772 0.000009698 8 6 0.000004211 0.000004370 0.000007836 9 6 0.000006398 0.000003281 0.000000020 10 1 -0.000002609 0.000000625 0.000000684 11 1 -0.000000609 -0.000002820 -0.000003547 12 1 0.000005818 0.000003150 -0.000001521 13 1 -0.000002463 0.000000905 0.000005654 14 1 -0.000000708 -0.000001805 -0.000005544 15 1 -0.000013349 0.000019724 -0.000016228 16 1 0.000018291 0.000007631 -0.000008233 17 8 0.000025254 -0.000024467 -0.000015295 18 1 0.000005690 0.000002664 -0.000002779 19 1 0.000004600 0.000010402 -0.000004567 20 1 0.000006141 0.000003897 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094187 RMS 0.000022742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047870 RMS 0.000009675 Search for a local minimum. Step number 18 out of a maximum of 105 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= 9.94D-08 DEPred=-5.62D-08 R=-1.77D+00 Trust test=-1.77D+00 RLast= 1.63D-02 DXMaxT set to 1.96D-01 ITU= -1 -1 -1 0 0 0 1 0 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00135 0.00204 0.01556 0.02179 Eigenvalues --- 0.02187 0.02211 0.02215 0.02224 0.02235 Eigenvalues --- 0.02278 0.02332 0.02544 0.04105 0.06150 Eigenvalues --- 0.07224 0.07443 0.09811 0.11573 0.14138 Eigenvalues --- 0.15429 0.15950 0.16000 0.16005 0.16007 Eigenvalues --- 0.16035 0.16203 0.16535 0.18771 0.21980 Eigenvalues --- 0.22111 0.23551 0.24428 0.25311 0.26885 Eigenvalues --- 0.32727 0.34006 0.34163 0.34706 0.35209 Eigenvalues --- 0.35507 0.35614 0.35673 0.35825 0.36248 Eigenvalues --- 0.41260 0.42698 0.42776 0.44119 0.45491 Eigenvalues --- 0.47341 0.47437 0.48363 1.19320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.08962026D-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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36457 0.00000 0.00000 0.63543 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00519980 RMS(Int)= 0.00001751 Iteration 2 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81012 0.00000 -0.00007 0.00012 0.00005 2.81017 R2 2.05616 -0.00000 0.00002 -0.00003 -0.00001 2.05615 R3 2.06784 0.00001 0.00012 -0.00015 -0.00003 2.06781 R4 2.06608 -0.00001 -0.00013 0.00016 0.00003 2.06610 R5 3.10891 0.00004 0.00083 -0.00091 -0.00008 3.10883 R6 2.20596 -0.00004 -0.00010 0.00010 -0.00000 2.20596 R7 2.78178 -0.00005 -0.00023 0.00010 -0.00013 2.78165 R8 1.93468 -0.00000 -0.00008 0.00012 0.00004 1.93472 R9 1.93576 -0.00001 -0.00003 0.00000 -0.00003 1.93572 R10 2.62024 0.00001 0.00002 0.00002 0.00004 2.62028 R11 2.61929 0.00000 0.00004 -0.00005 -0.00001 2.61928 R12 2.62596 -0.00002 0.00001 -0.00008 -0.00007 2.62589 R13 2.04975 0.00000 0.00002 -0.00002 0.00000 2.04975 R14 2.62989 0.00001 -0.00003 0.00009 0.00006 2.62995 R15 2.04500 -0.00000 -0.00000 -0.00000 -0.00000 2.04499 R16 2.62939 -0.00001 0.00003 -0.00008 -0.00005 2.62934 R17 2.04558 0.00000 -0.00000 0.00001 0.00000 2.04558 R18 2.62639 0.00000 -0.00005 0.00009 0.00004 2.62643 R19 2.04497 -0.00000 -0.00000 -0.00000 -0.00001 2.04497 R20 2.04942 0.00000 -0.00002 0.00003 0.00002 2.04943 A1 1.89942 0.00000 0.00004 -0.00004 -0.00000 1.89942 A2 1.92041 -0.00000 -0.00096 0.00132 0.00036 1.92077 A3 1.93440 0.00001 0.00081 -0.00109 -0.00028 1.93412 A4 1.90978 -0.00001 -0.00048 0.00057 0.00009 1.90987 A5 1.91748 0.00000 0.00049 -0.00065 -0.00016 1.91732 A6 1.88227 0.00000 0.00009 -0.00009 -0.00000 1.88227 A7 1.94738 -0.00001 -0.00009 0.00003 -0.00006 1.94732 A8 2.31478 0.00002 0.00029 -0.00033 -0.00004 2.31473 A9 2.02103 -0.00001 -0.00020 0.00031 0.00010 2.02113 A10 2.00384 0.00000 -0.00025 0.00039 0.00014 2.00399 A11 1.88542 -0.00003 0.00035 -0.00112 -0.00076 1.88466 A12 1.86715 0.00001 -0.00054 0.00112 0.00058 1.86772 A13 1.92710 0.00002 0.00016 -0.00018 -0.00003 1.92707 A14 1.92188 0.00000 0.00014 0.00002 0.00015 1.92204 A15 1.85133 -0.00000 0.00016 -0.00026 -0.00010 1.85123 A16 2.07118 0.00001 -0.00001 0.00012 0.00011 2.07129 A17 2.07362 -0.00000 0.00005 -0.00010 -0.00005 2.07357 A18 2.13803 -0.00001 -0.00005 -0.00000 -0.00006 2.13798 A19 2.06711 0.00001 0.00004 -0.00001 0.00003 2.06713 A20 2.11665 -0.00001 -0.00001 -0.00008 -0.00008 2.11657 A21 2.09943 0.00000 -0.00003 0.00009 0.00006 2.09948 A22 2.09596 0.00000 -0.00002 0.00002 0.00001 2.09597 A23 2.08731 0.00001 -0.00001 0.00008 0.00007 2.08738 A24 2.09991 -0.00001 0.00003 -0.00010 -0.00008 2.09984 A25 2.10205 -0.00000 -0.00001 0.00000 -0.00000 2.10205 A26 2.09055 -0.00001 0.00001 -0.00009 -0.00008 2.09048 A27 2.09058 0.00001 -0.00001 0.00009 0.00008 2.09066 A28 2.09619 -0.00000 0.00002 -0.00005 -0.00003 2.09616 A29 2.09982 0.00000 -0.00003 0.00009 0.00006 2.09988 A30 2.08718 -0.00000 0.00001 -0.00005 -0.00003 2.08714 A31 2.06700 0.00001 0.00001 0.00004 0.00005 2.06705 A32 2.11621 -0.00000 -0.00008 0.00011 0.00003 2.11624 A33 2.09998 -0.00000 0.00006 -0.00014 -0.00008 2.09989 D1 3.06788 0.00000 -0.00838 0.01217 0.00379 3.07167 D2 -0.07335 0.00000 -0.00873 0.01240 0.00367 -0.06968 D3 -1.12291 -0.00001 -0.00953 0.01364 0.00412 -1.11879 D4 2.01905 -0.00001 -0.00988 0.01387 0.00399 2.02305 D5 0.95740 -0.00000 -0.00952 0.01369 0.00417 0.96157 D6 -2.18383 -0.00000 -0.00987 0.01391 0.00405 -2.17978 D7 3.01008 0.00000 -0.00861 0.01644 0.00783 3.01791 D8 0.85142 0.00000 -0.00891 0.01727 0.00836 0.85978 D9 -1.13505 0.00001 -0.00899 0.01755 0.00855 -1.12649 D10 -0.13182 0.00000 -0.00832 0.01626 0.00793 -0.12388 D11 -2.29047 0.00000 -0.00862 0.01708 0.00846 -2.28201 D12 2.00625 0.00001 -0.00871 0.01736 0.00865 2.01490 D13 -1.56487 0.00001 -0.00318 0.00441 0.00122 -1.56364 D14 1.54895 0.00001 -0.00349 0.00481 0.00132 1.55027 D15 0.57145 -0.00001 -0.00278 0.00307 0.00030 0.57174 D16 -2.59792 -0.00001 -0.00308 0.00347 0.00039 -2.59753 D17 2.61006 -0.00000 -0.00241 0.00266 0.00025 2.61031 D18 -0.55931 -0.00000 -0.00271 0.00306 0.00034 -0.55896 D19 3.12095 -0.00000 -0.00027 0.00035 0.00008 3.12103 D20 -0.02297 -0.00000 -0.00053 0.00073 0.00020 -0.02277 D21 0.00821 0.00000 0.00005 -0.00007 -0.00001 0.00820 D22 -3.13571 -0.00000 -0.00021 0.00032 0.00011 -3.13560 D23 -3.12088 0.00000 0.00025 -0.00035 -0.00010 -3.12098 D24 0.01994 -0.00000 0.00016 -0.00024 -0.00009 0.01985 D25 -0.00818 -0.00000 -0.00007 0.00007 0.00000 -0.00818 D26 3.13264 -0.00000 -0.00016 0.00017 0.00001 3.13265 D27 -0.00445 0.00000 -0.00002 0.00005 0.00003 -0.00442 D28 3.13572 0.00000 -0.00011 0.00019 0.00009 3.13581 D29 3.13945 0.00000 0.00024 -0.00033 -0.00009 3.13936 D30 -0.00357 0.00000 0.00015 -0.00018 -0.00003 -0.00360 D31 0.00098 -0.00000 0.00001 -0.00004 -0.00003 0.00095 D32 3.14081 -0.00000 -0.00000 -0.00002 -0.00002 3.14079 D33 -3.13918 -0.00000 0.00010 -0.00019 -0.00009 -3.13927 D34 0.00065 -0.00000 0.00008 -0.00016 -0.00008 0.00057 D35 -0.00095 0.00000 -0.00002 0.00004 0.00002 -0.00093 D36 3.14052 0.00000 0.00004 -0.00006 -0.00002 3.14050 D37 -3.14078 0.00000 -0.00001 0.00002 0.00001 -3.14077 D38 0.00069 -0.00000 0.00005 -0.00008 -0.00003 0.00066 D39 0.00439 0.00000 0.00005 -0.00005 -0.00000 0.00439 D40 -3.13644 0.00000 0.00015 -0.00016 -0.00001 -3.13645 D41 -3.13708 0.00000 -0.00001 0.00005 0.00004 -3.13704 D42 0.00528 0.00000 0.00009 -0.00006 0.00003 0.00531 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.024169 0.001800 NO RMS Displacement 0.005200 0.001200 NO Predicted change in Energy=-2.056091D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117915 0.223059 0.027206 2 6 0 0.375332 0.559757 1.452611 3 7 0 1.420729 -0.504402 2.146256 4 6 0 1.853863 -0.147185 3.506965 5 6 0 2.983320 0.642482 3.659919 6 6 0 3.373485 0.997347 4.945503 7 6 0 2.634044 0.566584 6.043010 8 6 0 1.501536 -0.221760 5.864423 9 6 0 1.099454 -0.584434 4.584394 10 1 0 0.214577 -1.194823 4.440917 11 1 0 0.928632 -0.556432 6.719306 12 1 0 2.943027 0.845407 7.042280 13 1 0 4.255194 1.608638 5.086894 14 1 0 3.556037 0.978129 2.802090 15 1 0 2.230655 -0.600765 1.527447 16 1 0 0.958130 -1.418316 2.152171 17 8 0 -0.016132 1.412980 2.146486 18 1 0 -0.629909 0.908630 -0.366040 19 1 0 1.040462 0.318700 -0.553413 20 1 0 -0.234589 -0.807207 -0.071138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487080 0.000000 3 N 2.591698 1.645124 0.000000 4 C 3.906318 2.627964 1.471984 0.000000 5 C 4.645758 3.417697 2.459311 1.386593 0.000000 6 C 5.948773 4.623927 3.728845 2.385078 1.389562 7 C 6.529840 5.116014 4.219460 2.747667 2.409746 8 C 6.015427 4.619869 3.729770 2.384807 2.793284 9 C 4.731112 3.411978 2.460516 1.386063 2.430828 10 H 4.636871 3.469058 2.682713 2.158024 3.413441 11 H 6.785946 5.412033 4.599745 3.367888 3.875433 12 H 7.588138 6.157846 5.301927 3.830140 3.388682 13 H 6.681118 5.418625 4.598530 3.368305 2.141816 14 H 4.482275 3.480375 2.680961 2.158837 1.084682 15 H 2.719022 2.189665 1.023812 2.065478 2.580621 16 H 2.813459 2.177570 1.024340 2.062421 3.259078 17 O 2.434178 1.167346 2.396023 2.789606 3.446862 18 H 1.088068 2.107063 3.537430 4.720598 5.416143 19 H 1.094239 2.127119 2.847862 4.167174 4.650989 20 H 1.093334 2.135978 2.783632 4.195245 5.135886 6 7 8 9 10 6 C 0.000000 7 C 1.391708 0.000000 8 C 2.415539 1.391386 0.000000 9 C 2.793500 2.409849 1.389847 0.000000 10 H 3.878004 3.394566 2.151623 1.084513 0.000000 11 H 3.396750 2.151040 1.082150 2.141918 2.471533 12 H 2.145893 1.082475 2.145714 3.388866 4.286498 13 H 1.082164 2.151316 3.396695 3.875663 4.960167 14 H 2.151259 3.394555 3.877962 3.413650 4.309620 15 H 3.942477 4.681425 4.414139 3.259572 3.592462 16 H 4.412717 4.678370 3.938001 2.575081 2.416852 17 O 4.415513 4.787768 4.335752 3.343290 3.481131 18 H 6.651881 7.200438 6.681280 5.452223 5.314556 19 H 6.011791 6.790711 6.457035 5.216914 5.283575 20 H 6.437492 6.891964 6.211905 4.848018 4.550894 11 12 13 14 15 11 H 0.000000 12 H 2.475329 0.000000 13 H 4.291656 2.475447 0.000000 14 H 4.960113 4.286329 2.471173 0.000000 15 H 5.352815 5.745631 4.652943 2.423686 0.000000 16 H 4.647842 5.742598 5.352166 3.593670 1.636457 17 O 5.067726 5.748701 5.189269 3.657773 3.080005 18 H 7.401188 8.225149 7.354504 5.250145 3.747852 19 H 7.326036 7.848040 6.619026 4.245275 2.567480 20 H 6.893918 7.964239 7.252569 5.080522 2.945424 16 17 18 19 20 16 H 0.000000 17 O 2.994237 0.000000 18 H 3.778616 2.635123 0.000000 19 H 3.216239 3.098918 1.781367 0.000000 20 H 2.595985 3.145601 1.785313 1.768054 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 -3.552184 -0.121847 0.116416 2 6 0 -2.153265 0.069239 -0.350400 3 7 0 -1.079829 -0.050281 0.890521 4 6 0 0.335599 -0.035960 0.486669 5 6 0 0.956140 -1.240827 0.193643 6 6 0 2.285289 -1.219377 -0.211063 7 6 0 2.962072 -0.008191 -0.319894 8 6 0 2.317048 1.188736 -0.024489 9 6 0 0.987835 1.182523 0.381503 10 1 0 0.480289 2.113786 0.608032 11 1 0 2.845527 2.129293 -0.108825 12 1 0 3.997643 0.002530 -0.634902 13 1 0 2.789596 -2.149257 -0.439265 14 1 0 0.424917 -2.182790 0.277577 15 1 0 -1.293683 -0.904829 1.412252 16 1 0 -1.272042 0.727314 1.529014 17 8 0 -1.692823 0.281769 -1.401838 18 1 0 -4.226972 0.036231 -0.722371 19 1 0 -3.683408 -1.137170 0.502755 20 1 0 -3.791692 0.576925 0.922477 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3485905 0.7594119 0.7210586 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 497.8669882898 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= 2.62D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 0.003703 0.000023 -0.000051 Ang= 0.42 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) = -440.726040455 A.U. after 9 cycles NFock= 9 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 -0.000001611 -0.000019927 0.000004967 2 6 -0.000053500 0.000075807 -0.000017691 3 7 0.000021070 -0.000060670 0.000058015 4 6 0.000006361 0.000002637 -0.000038016 5 6 -0.000007648 -0.000002464 0.000001946 6 6 -0.000002608 -0.000001134 0.000009117 7 6 0.000011561 0.000006271 -0.000003225 8 6 -0.000010645 -0.000007922 -0.000012612 9 6 -0.000004434 0.000006575 0.000018543 10 1 -0.000000652 -0.000002733 -0.000002591 11 1 0.000000935 -0.000000927 0.000000378 12 1 -0.000001120 -0.000000606 0.000000132 13 1 -0.000000504 0.000000119 -0.000001054 14 1 0.000000815 -0.000000259 -0.000000403 15 1 -0.000005732 0.000015076 -0.000002507 16 1 0.000013602 0.000009098 -0.000005408 17 8 0.000029897 -0.000028087 -0.000008443 18 1 -0.000000567 0.000001392 0.000002272 19 1 0.000000477 0.000005046 -0.000000032 20 1 0.000004301 0.000002710 -0.000003390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075807 RMS 0.000019071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045503 RMS 0.000008447 Search for a local minimum. Step number 19 out of a maximum of 105 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= 2.61D-08 DEPred=-2.06D-08 R=-1.27D+00 Trust test=-1.27D+00 RLast= 2.27D-02 DXMaxT set to 9.80D-02 ITU= -1 -1 -1 -1 0 0 0 1 0 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00119 0.00175 0.01576 0.02173 Eigenvalues --- 0.02190 0.02210 0.02215 0.02224 0.02237 Eigenvalues --- 0.02291 0.02335 0.02550 0.04082 0.05976 Eigenvalues --- 0.06979 0.07433 0.07461 0.11146 0.13584 Eigenvalues --- 0.15698 0.15989 0.16000 0.16002 0.16010 Eigenvalues --- 0.16030 0.16152 0.17003 0.20028 0.22046 Eigenvalues --- 0.22353 0.23926 0.24868 0.25638 0.29613 Eigenvalues --- 0.31948 0.33585 0.34107 0.34539 0.35174 Eigenvalues --- 0.35426 0.35615 0.35673 0.35778 0.36263 Eigenvalues --- 0.41184 0.42675 0.43013 0.43509 0.47095 Eigenvalues --- 0.47364 0.48043 0.50424 1.18188 Eigenvalue 1 is 8.10D-05 Eigenvector: D9 D12 D8 D11 D7 1 -0.35392 -0.35302 -0.35080 -0.34990 -0.33049 D10 D6 D5 D4 D3 1 -0.32959 -0.22459 -0.22349 -0.22333 -0.22223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.47989120D-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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38481 0.00000 0.00000 0.00000 0.61519 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01001903 RMS(Int)= 0.00007760 Iteration 2 RMS(Cart)= 0.00008965 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81017 -0.00000 -0.00010 0.00000 -0.00010 2.81007 R2 2.05615 0.00000 0.00003 0.00000 0.00003 2.05618 R3 2.06781 0.00000 0.00013 0.00000 0.00013 2.06795 R4 2.06610 -0.00000 -0.00014 0.00000 -0.00014 2.06596 R5 3.10883 0.00005 0.00085 0.00000 0.00085 3.10969 R6 2.20596 -0.00004 -0.00009 0.00000 -0.00009 2.20587 R7 2.78165 -0.00003 -0.00015 0.00000 -0.00015 2.78150 R8 1.93472 -0.00000 -0.00010 0.00000 -0.00010 1.93462 R9 1.93572 -0.00001 -0.00001 0.00000 -0.00001 1.93571 R10 2.62028 -0.00001 -0.00001 0.00000 -0.00001 2.62027 R11 2.61928 0.00001 0.00005 0.00000 0.00005 2.61933 R12 2.62589 0.00000 0.00005 0.00000 0.00005 2.62594 R13 2.04975 0.00000 0.00002 0.00000 0.00002 2.04977 R14 2.62995 -0.00001 -0.00006 0.00000 -0.00006 2.62988 R15 2.04499 -0.00000 -0.00000 0.00000 -0.00000 2.04499 R16 2.62934 0.00001 0.00006 0.00000 0.00006 2.62940 R17 2.04558 -0.00000 -0.00000 0.00000 -0.00000 2.04558 R18 2.62643 -0.00001 -0.00007 0.00000 -0.00007 2.62636 R19 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 R20 2.04943 0.00000 -0.00003 0.00000 -0.00003 2.04940 A1 1.89942 -0.00000 0.00004 0.00000 0.00004 1.89946 A2 1.92077 -0.00000 -0.00115 0.00000 -0.00115 1.91962 A3 1.93412 0.00001 0.00096 0.00000 0.00096 1.93508 A4 1.90987 0.00000 -0.00052 0.00000 -0.00052 1.90934 A5 1.91732 0.00000 0.00057 0.00000 0.00058 1.91790 A6 1.88227 -0.00000 0.00009 0.00000 0.00009 1.88235 A7 1.94732 -0.00000 -0.00005 0.00000 -0.00005 1.94727 A8 2.31473 0.00002 0.00031 0.00000 0.00031 2.31504 A9 2.02113 -0.00002 -0.00026 0.00000 -0.00026 2.02087 A10 2.00399 -0.00002 -0.00033 0.00000 -0.00033 2.00366 A11 1.88466 -0.00001 0.00081 0.00000 0.00081 1.88547 A12 1.86772 0.00001 -0.00088 0.00000 -0.00088 1.86684 A13 1.92707 0.00001 0.00017 0.00000 0.00017 1.92724 A14 1.92204 0.00001 0.00004 0.00000 0.00004 1.92208 A15 1.85123 -0.00000 0.00022 0.00000 0.00022 1.85145 A16 2.07129 0.00001 -0.00007 0.00000 -0.00007 2.07122 A17 2.07357 -0.00001 0.00008 0.00000 0.00008 2.07365 A18 2.13798 -0.00000 -0.00001 0.00000 -0.00001 2.13796 A19 2.06713 0.00000 0.00002 0.00000 0.00002 2.06715 A20 2.11657 -0.00000 0.00004 0.00000 0.00004 2.11661 A21 2.09948 -0.00000 -0.00007 0.00000 -0.00007 2.09942 A22 2.09597 -0.00000 -0.00002 0.00000 -0.00002 2.09595 A23 2.08738 -0.00000 -0.00005 0.00000 -0.00005 2.08732 A24 2.09984 0.00000 0.00007 0.00000 0.00007 2.09991 A25 2.10205 -0.00000 -0.00001 0.00000 -0.00001 2.10205 A26 2.09048 0.00000 0.00006 0.00000 0.00006 2.09054 A27 2.09066 -0.00000 -0.00006 0.00000 -0.00006 2.09060 A28 2.09616 0.00000 0.00004 0.00000 0.00004 2.09620 A29 2.09988 -0.00000 -0.00007 0.00000 -0.00007 2.09981 A30 2.08714 0.00000 0.00003 0.00000 0.00003 2.08717 A31 2.06705 0.00000 -0.00002 0.00000 -0.00002 2.06703 A32 2.11624 -0.00000 -0.00009 0.00000 -0.00009 2.11615 A33 2.09989 0.00000 0.00011 0.00000 0.00011 2.10000 D1 3.07167 -0.00000 -0.01045 0.00000 -0.01045 3.06122 D2 -0.06968 -0.00000 -0.01071 0.00000 -0.01071 -0.08039 D3 -1.11879 -0.00000 -0.01176 0.00000 -0.01176 -1.13055 D4 2.02305 -0.00000 -0.01202 0.00000 -0.01202 2.01103 D5 0.96157 -0.00000 -0.01178 0.00000 -0.01178 0.94979 D6 -2.17978 -0.00000 -0.01204 0.00000 -0.01204 -2.19182 D7 3.01791 0.00000 -0.01315 0.00000 -0.01315 3.00476 D8 0.85978 0.00001 -0.01377 0.00000 -0.01377 0.84601 D9 -1.12649 0.00000 -0.01397 0.00000 -0.01397 -1.14046 D10 -0.12388 0.00000 -0.01294 0.00000 -0.01294 -0.13682 D11 -2.28201 0.00001 -0.01355 0.00000 -0.01355 -2.29556 D12 2.01490 0.00000 -0.01376 0.00000 -0.01376 2.00114 D13 -1.56364 0.00000 -0.00383 0.00000 -0.00383 -1.56748 D14 1.55027 0.00000 -0.00419 0.00000 -0.00419 1.54608 D15 0.57174 -0.00001 -0.00287 0.00000 -0.00287 0.56887 D16 -2.59753 -0.00001 -0.00323 0.00000 -0.00323 -2.60076 D17 2.61031 -0.00000 -0.00248 0.00000 -0.00248 2.60783 D18 -0.55896 -0.00000 -0.00284 0.00000 -0.00284 -0.56180 D19 3.12103 -0.00000 -0.00031 0.00000 -0.00031 3.12073 D20 -0.02277 -0.00000 -0.00064 0.00000 -0.00064 -0.02340 D21 0.00820 0.00000 0.00006 0.00000 0.00006 0.00826 D22 -3.13560 0.00000 -0.00027 0.00000 -0.00027 -3.13587 D23 -3.12098 0.00000 0.00031 0.00000 0.00031 -3.12067 D24 0.01985 0.00000 0.00021 0.00000 0.00021 0.02006 D25 -0.00818 -0.00000 -0.00006 0.00000 -0.00006 -0.00824 D26 3.13265 -0.00000 -0.00016 0.00000 -0.00016 3.13249 D27 -0.00442 -0.00000 -0.00004 0.00000 -0.00004 -0.00446 D28 3.13581 -0.00000 -0.00016 0.00000 -0.00016 3.13565 D29 3.13936 0.00000 0.00029 0.00000 0.00029 3.13964 D30 -0.00360 0.00000 0.00017 0.00000 0.00017 -0.00343 D31 0.00095 -0.00000 0.00003 0.00000 0.00003 0.00098 D32 3.14079 0.00000 0.00001 0.00000 0.00001 3.14080 D33 -3.13927 -0.00000 0.00015 0.00000 0.00015 -3.13912 D34 0.00057 0.00000 0.00013 0.00000 0.00013 0.00070 D35 -0.00093 0.00000 -0.00003 0.00000 -0.00003 -0.00096 D36 3.14050 -0.00000 0.00005 0.00000 0.00005 3.14055 D37 -3.14077 -0.00000 -0.00002 0.00000 -0.00002 -3.14078 D38 0.00066 -0.00000 0.00007 0.00000 0.00007 0.00073 D39 0.00439 0.00000 0.00005 0.00000 0.00005 0.00444 D40 -3.13645 -0.00000 0.00015 0.00000 0.00015 -3.13630 D41 -3.13704 0.00000 -0.00003 0.00000 -0.00003 -3.13707 D42 0.00531 -0.00000 0.00007 0.00000 0.00007 0.00538 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.051151 0.001800 NO RMS Displacement 0.010023 0.001200 NO Predicted change in Energy=-3.457636D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123023 0.227400 0.026012 2 6 0 0.368781 0.554682 1.455604 3 7 0 1.417182 -0.508053 2.147966 4 6 0 1.852220 -0.149164 3.507543 5 6 0 2.983498 0.638383 3.657913 6 6 0 3.375417 0.995271 4.942432 7 6 0 2.635850 0.568600 6.041409 8 6 0 1.501466 -0.217683 5.865395 9 6 0 1.097622 -0.582324 4.586524 10 1 0 0.211256 -1.190970 4.444961 11 1 0 0.928469 -0.549113 6.721479 12 1 0 2.946123 0.848939 7.039852 13 1 0 4.258650 1.604835 5.081748 14 1 0 3.556514 0.970658 2.798957 15 1 0 2.226049 -0.604698 1.527905 16 1 0 0.954735 -1.422023 2.155605 17 8 0 -0.032675 1.399735 2.153671 18 1 0 -0.634633 0.904012 -0.363956 19 1 0 1.046585 0.345769 -0.548912 20 1 0 -0.210371 -0.807867 -0.084818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487025 0.000000 3 N 2.591993 1.645574 0.000000 4 C 3.905507 2.628012 1.471907 0.000000 5 C 4.641328 3.419637 2.459187 1.386590 0.000000 6 C 5.944652 4.625144 3.728768 2.385114 1.389590 7 C 6.528072 5.115604 4.219388 2.747678 2.409727 8 C 6.016361 4.617985 3.729705 2.384783 2.793250 9 C 4.733262 3.409788 2.460528 1.386089 2.430837 10 H 4.641840 3.465310 2.682690 2.157980 3.413401 11 H 6.788299 5.409349 4.599734 3.367887 3.875401 12 H 7.586182 6.157362 5.301853 3.830149 3.388694 13 H 6.675418 5.420593 4.598403 3.368314 2.141810 14 H 4.475547 3.484147 2.680880 2.158869 1.084693 15 H 2.714920 2.190625 1.023758 2.065485 2.579905 16 H 2.819132 2.177316 1.024333 2.062375 3.258540 17 O 2.434245 1.167296 2.396200 2.790141 3.455387 18 H 1.088082 2.107052 3.537460 4.720394 5.416350 19 H 1.094310 2.126299 2.852981 4.165193 4.640541 20 H 1.093258 2.136553 2.779234 4.194429 5.128399 6 7 8 9 10 6 C 0.000000 7 C 1.391674 0.000000 8 C 2.415535 1.391419 0.000000 9 C 2.793533 2.409868 1.389808 0.000000 10 H 3.878021 3.394612 2.151643 1.084498 0.000000 11 H 3.396717 2.151030 1.082152 2.141904 2.471621 12 H 2.145897 1.082473 2.145709 3.388848 4.286513 13 H 1.082164 2.151328 3.396724 3.875695 4.960184 14 H 2.151253 3.394520 3.877940 3.413693 4.309608 15 H 3.942074 4.681483 4.414592 3.260214 3.593372 16 H 4.412417 4.678483 3.938515 2.575826 2.418119 17 O 4.422202 4.788143 4.329726 3.335401 3.467170 18 H 6.651810 7.199809 6.680264 5.451344 5.313206 19 H 6.000014 6.782901 6.455054 5.218875 5.291324 20 H 6.432918 6.893932 6.219626 4.856249 4.565462 11 12 13 14 15 11 H 0.000000 12 H 2.475246 0.000000 13 H 4.291657 2.475536 0.000000 14 H 4.960092 4.286325 2.471095 0.000000 15 H 5.353505 5.745705 4.652236 2.422284 0.000000 16 H 4.648642 5.742715 5.351639 3.592782 1.636541 17 O 5.058328 5.749033 5.199151 3.671891 3.084019 18 H 7.399882 8.224428 7.354662 5.251111 3.746845 19 H 7.326210 7.839053 6.603555 4.230657 2.570543 20 H 6.905766 7.966768 7.244770 5.066432 2.928873 16 17 18 19 20 16 H 0.000000 17 O 2.989532 0.000000 18 H 3.779512 2.635629 0.000000 19 H 3.232326 3.095093 1.781106 0.000000 20 H 2.598876 3.148955 1.785622 1.768105 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 -3.550818 -0.135735 0.111926 2 6 0 -2.153225 0.078227 -0.348724 3 7 0 -1.079700 -0.061044 0.890656 4 6 0 0.335554 -0.042552 0.486643 5 6 0 0.955667 -1.244276 0.180134 6 6 0 2.284632 -1.218723 -0.225033 7 6 0 2.961601 -0.006594 -0.321021 8 6 0 2.316978 1.187201 -0.012210 9 6 0 0.988016 1.176885 0.394383 10 1 0 0.480690 2.105682 0.631220 11 1 0 2.845657 2.128483 -0.086639 12 1 0 3.997003 0.007409 -0.636446 13 1 0 2.788587 -2.146215 -0.463496 14 1 0 0.424401 -2.187044 0.254325 15 1 0 -1.294419 -0.922424 1.400558 16 1 0 -1.271072 0.708030 1.539625 17 8 0 -1.693342 0.318976 -1.394251 18 1 0 -4.226898 0.046442 -0.720930 19 1 0 -3.675565 -1.164689 0.462933 20 1 0 -3.794175 0.533234 0.941668 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3461327 0.7598976 0.7209685 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 497.8717771891 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= 2.63D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999971 -0.007557 -0.000031 0.000005 Ang= -0.87 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) = -440.726040671 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 -0.000007220 -0.000007821 0.000002470 2 6 0.000003527 0.000006722 0.000005543 3 7 -0.000007406 0.000006113 0.000023158 4 6 -0.000020531 -0.000011857 -0.000006926 5 6 0.000012940 0.000007349 0.000021069 6 6 0.000005528 0.000000732 -0.000023999 7 6 -0.000018796 -0.000011385 0.000008870 8 6 0.000011399 0.000008395 0.000014969 9 6 0.000008066 -0.000004519 -0.000015211 10 1 -0.000001078 0.000000339 0.000002837 11 1 -0.000001193 -0.000002296 -0.000002661 12 1 0.000004108 0.000002024 -0.000000774 13 1 -0.000001594 0.000001587 0.000004729 14 1 -0.000002573 0.000001203 -0.000002390 15 1 0.000002596 0.000006598 -0.000016019 16 1 0.000004489 -0.000009281 -0.000001063 17 8 0.000000453 0.000001804 -0.000008895 18 1 0.000003975 0.000001188 -0.000002854 19 1 0.000002760 0.000002349 -0.000003646 20 1 0.000000551 0.000000754 0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023999 RMS 0.000008811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021026 RMS 0.000005487 Search for a local minimum. Step number 20 out of a maximum of 105 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= -2.15D-07 DEPred=-3.46D-07 R= 6.23D-01 Trust test= 6.23D-01 RLast= 4.43D-02 DXMaxT set to 9.80D-02 ITU= 0 -1 -1 -1 -1 0 0 0 1 0 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00090 0.00158 0.01543 0.02166 Eigenvalues --- 0.02189 0.02210 0.02214 0.02224 0.02237 Eigenvalues --- 0.02285 0.02345 0.02563 0.04195 0.05117 Eigenvalues --- 0.06839 0.07317 0.07452 0.10952 0.13518 Eigenvalues --- 0.15663 0.15969 0.15999 0.16002 0.16008 Eigenvalues --- 0.16035 0.16173 0.16885 0.19233 0.22045 Eigenvalues --- 0.22260 0.23950 0.24714 0.25646 0.28602 Eigenvalues --- 0.31643 0.33436 0.34132 0.34570 0.35166 Eigenvalues --- 0.35427 0.35616 0.35673 0.35787 0.36242 Eigenvalues --- 0.41171 0.42662 0.43040 0.43266 0.46892 Eigenvalues --- 0.47366 0.47926 0.49019 1.17313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.92371623D-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=T Rises=F RFO-DIIS coefs: 0.44105 2.55895 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01868241 RMS(Int)= 0.00023469 Iteration 2 RMS(Cart)= 0.00028828 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81007 0.00000 0.00016 -0.00001 0.00015 2.81022 R2 2.05618 -0.00000 -0.00003 0.00000 -0.00003 2.05614 R3 2.06795 0.00000 -0.00013 -0.00003 -0.00015 2.06779 R4 2.06596 -0.00000 0.00013 0.00001 0.00015 2.06610 R5 3.10969 0.00000 -0.00063 0.00037 -0.00026 3.10943 R6 2.20587 -0.00000 0.00005 -0.00005 0.00001 2.20588 R7 2.78150 -0.00000 -0.00018 -0.00007 -0.00025 2.78125 R8 1.93462 0.00001 0.00014 0.00001 0.00015 1.93478 R9 1.93571 0.00001 -0.00006 -0.00003 -0.00009 1.93562 R10 2.62027 0.00001 0.00008 -0.00002 0.00006 2.62033 R11 2.61933 -0.00000 -0.00005 0.00003 -0.00002 2.61931 R12 2.62594 -0.00001 -0.00017 0.00002 -0.00015 2.62579 R13 2.04977 0.00000 -0.00001 -0.00000 -0.00001 2.04976 R14 2.62988 0.00001 0.00016 -0.00003 0.00013 2.63002 R15 2.04499 0.00000 -0.00000 0.00000 -0.00000 2.04499 R16 2.62940 -0.00001 -0.00014 0.00003 -0.00011 2.62929 R17 2.04558 0.00000 0.00001 -0.00000 0.00001 2.04559 R18 2.62636 0.00001 0.00013 -0.00003 0.00010 2.62645 R19 2.04497 -0.00000 -0.00001 0.00000 -0.00001 2.04496 R20 2.04940 0.00000 0.00005 0.00002 0.00006 2.04947 A1 1.89946 0.00000 -0.00002 -0.00005 -0.00007 1.89938 A2 1.91962 0.00000 0.00137 0.00016 0.00154 1.92116 A3 1.93508 -0.00000 -0.00110 -0.00011 -0.00122 1.93386 A4 1.90934 -0.00000 0.00047 0.00009 0.00056 1.90991 A5 1.91790 0.00000 -0.00064 -0.00008 -0.00072 1.91718 A6 1.88235 0.00000 -0.00005 -0.00001 -0.00007 1.88229 A7 1.94727 -0.00001 -0.00009 -0.00004 -0.00013 1.94714 A8 2.31504 -0.00000 -0.00026 0.00013 -0.00013 2.31492 A9 2.02087 0.00001 0.00035 -0.00009 0.00026 2.02113 A10 2.00366 0.00002 0.00047 -0.00010 0.00037 2.00402 A11 1.88547 -0.00002 -0.00198 -0.00028 -0.00226 1.88322 A12 1.86684 0.00000 0.00165 0.00030 0.00194 1.86879 A13 1.92724 0.00000 -0.00015 -0.00003 -0.00018 1.92706 A14 1.92208 -0.00001 0.00029 0.00010 0.00039 1.92247 A15 1.85145 0.00000 -0.00032 0.00002 -0.00029 1.85116 A16 2.07122 -0.00000 0.00026 0.00005 0.00031 2.07153 A17 2.07365 0.00001 -0.00015 -0.00004 -0.00019 2.07346 A18 2.13796 -0.00001 -0.00010 -0.00001 -0.00012 2.13785 A19 2.06715 0.00000 0.00004 0.00001 0.00005 2.06720 A20 2.11661 -0.00000 -0.00019 -0.00000 -0.00019 2.11642 A21 2.09942 0.00000 0.00015 -0.00000 0.00015 2.09956 A22 2.09595 0.00000 0.00003 0.00000 0.00003 2.09598 A23 2.08732 0.00000 0.00016 -0.00002 0.00015 2.08747 A24 2.09991 -0.00000 -0.00019 0.00001 -0.00018 2.09973 A25 2.10205 -0.00000 0.00000 -0.00001 -0.00000 2.10204 A26 2.09054 -0.00001 -0.00019 0.00002 -0.00017 2.09036 A27 2.09060 0.00001 0.00019 -0.00001 0.00018 2.09078 A28 2.09620 -0.00000 -0.00008 0.00000 -0.00007 2.09613 A29 2.09981 0.00000 0.00016 -0.00001 0.00015 2.09996 A30 2.08717 -0.00000 -0.00009 0.00001 -0.00008 2.08710 A31 2.06703 0.00000 0.00011 0.00001 0.00011 2.06714 A32 2.11615 0.00000 0.00012 -0.00001 0.00011 2.11626 A33 2.10000 -0.00000 -0.00023 0.00000 -0.00022 2.09978 D1 3.06122 0.00000 0.01342 0.00154 0.01496 3.07618 D2 -0.08039 0.00000 0.01332 0.00140 0.01472 -0.06567 D3 -1.13055 0.00000 0.01481 0.00172 0.01653 -1.11402 D4 2.01103 -0.00000 0.01471 0.00158 0.01629 2.02732 D5 0.94979 0.00000 0.01492 0.00174 0.01666 0.96645 D6 -2.19182 -0.00000 0.01482 0.00160 0.01642 -2.17540 D7 3.00476 0.00000 0.02302 0.00452 0.02753 3.03229 D8 0.84601 -0.00000 0.02441 0.00484 0.02925 0.87526 D9 -1.14046 0.00001 0.02492 0.00480 0.02972 -1.11075 D10 -0.13682 0.00000 0.02310 0.00463 0.02773 -0.10909 D11 -2.29556 -0.00000 0.02449 0.00496 0.02945 -2.26612 D12 2.00114 0.00001 0.02500 0.00492 0.02991 2.03106 D13 -1.56748 0.00001 0.00459 0.00017 0.00475 -1.56272 D14 1.54608 0.00001 0.00497 0.00010 0.00507 1.55115 D15 0.56887 -0.00000 0.00220 -0.00030 0.00190 0.57077 D16 -2.60076 0.00000 0.00258 -0.00037 0.00222 -2.59854 D17 2.60783 -0.00000 0.00189 -0.00022 0.00166 2.60949 D18 -0.56180 -0.00000 0.00227 -0.00029 0.00198 -0.55982 D19 3.12073 0.00000 0.00034 -0.00004 0.00030 3.12102 D20 -0.02340 0.00000 0.00076 0.00000 0.00077 -0.02264 D21 0.00826 -0.00000 -0.00006 0.00003 -0.00003 0.00822 D22 -3.13587 0.00000 0.00036 0.00007 0.00044 -3.13544 D23 -3.12067 -0.00000 -0.00037 0.00004 -0.00033 -3.12101 D24 0.02006 -0.00000 -0.00029 0.00012 -0.00017 0.01989 D25 -0.00824 0.00000 0.00004 -0.00003 0.00001 -0.00824 D26 3.13249 0.00000 0.00012 0.00006 0.00017 3.13266 D27 -0.00446 0.00000 0.00008 -0.00001 0.00007 -0.00440 D28 3.13565 0.00000 0.00026 0.00002 0.00028 3.13593 D29 3.13964 -0.00000 -0.00034 -0.00006 -0.00040 3.13924 D30 -0.00343 0.00000 -0.00016 -0.00003 -0.00019 -0.00362 D31 0.00098 -0.00000 -0.00008 0.00000 -0.00007 0.00090 D32 3.14080 -0.00000 -0.00005 0.00001 -0.00003 3.14076 D33 -3.13912 -0.00000 -0.00026 -0.00003 -0.00029 -3.13941 D34 0.00070 -0.00000 -0.00023 -0.00002 -0.00025 0.00045 D35 -0.00096 -0.00000 0.00005 -0.00001 0.00005 -0.00092 D36 3.14055 -0.00000 -0.00007 -0.00002 -0.00009 3.14045 D37 -3.14078 0.00000 0.00002 -0.00002 0.00001 -3.14078 D38 0.00073 0.00000 -0.00010 -0.00003 -0.00013 0.00059 D39 0.00444 -0.00000 -0.00003 0.00002 -0.00001 0.00442 D40 -3.13630 0.00000 -0.00011 -0.00007 -0.00018 -3.13648 D41 -3.13707 -0.00000 0.00009 0.00003 0.00013 -3.13695 D42 0.00538 0.00000 0.00002 -0.00005 -0.00004 0.00534 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.088691 0.001800 NO RMS Displacement 0.018686 0.001200 NO Predicted change in Energy=-3.395515D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111249 0.218186 0.029232 2 6 0 0.381304 0.564598 1.449987 3 7 0 1.425675 -0.500687 2.144196 4 6 0 1.856365 -0.145378 3.505951 5 6 0 2.984905 0.644989 3.662250 6 6 0 3.372606 0.997960 4.949044 7 6 0 2.631705 0.564659 6.044611 8 6 0 1.500171 -0.224297 5.862780 9 6 0 1.100551 -0.585054 4.581425 10 1 0 0.216408 -1.195959 4.435496 11 1 0 0.926105 -0.561016 6.716074 12 1 0 2.938897 0.842073 7.044828 13 1 0 4.253481 1.609838 5.093056 14 1 0 3.558645 0.982659 2.805894 15 1 0 2.236595 -0.594453 1.526245 16 1 0 0.964490 -1.415269 2.147353 17 8 0 0.000602 1.425771 2.139941 18 1 0 -0.631989 0.908034 -0.365218 19 1 0 1.030810 0.298835 -0.558342 20 1 0 -0.252812 -0.809101 -0.057513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487104 0.000000 3 N 2.591827 1.645438 0.000000 4 C 3.907068 2.628090 1.471772 0.000000 5 C 4.651761 3.417500 2.459321 1.386619 0.000000 6 C 5.953911 4.623753 3.728761 2.385106 1.389511 7 C 6.531274 5.116139 4.219326 2.747745 2.409740 8 C 6.012918 4.620276 3.729585 2.384900 2.793282 9 C 4.727196 3.412465 2.460266 1.386079 2.430777 10 H 4.628826 3.469872 2.682496 2.158062 3.413440 11 H 6.781224 5.412530 4.599486 3.367941 3.875428 12 H 7.589692 6.157964 5.301796 3.830221 3.388627 13 H 6.688579 5.418324 4.598541 3.368361 2.141827 14 H 4.492083 3.479764 2.680993 2.158774 1.084687 15 H 2.723697 2.188909 1.023840 2.065304 2.580446 16 H 2.807603 2.178600 1.024286 2.062486 3.259088 17 O 2.434255 1.167300 2.396266 2.788969 3.439929 18 H 1.088065 2.107055 3.537744 4.720967 5.419558 19 H 1.094230 2.127410 2.845850 4.171012 4.663873 20 H 1.093336 2.135815 2.785670 4.193737 5.141384 6 7 8 9 10 6 C 0.000000 7 C 1.391744 0.000000 8 C 2.415542 1.391361 0.000000 9 C 2.793441 2.409810 1.389860 0.000000 10 H 3.877964 3.394509 2.151584 1.084532 0.000000 11 H 3.396788 2.151065 1.082147 2.141899 2.471408 12 H 2.145860 1.082478 2.145768 3.388888 4.286507 13 H 1.082162 2.151282 3.396652 3.875601 4.960125 14 H 2.151264 3.394589 3.877965 3.413570 4.309585 15 H 3.942316 4.681377 4.414167 3.259573 3.592591 16 H 4.412729 4.678498 3.938243 2.575360 2.417296 17 O 4.409592 4.786509 4.339466 3.348754 3.491362 18 H 6.654792 7.201078 6.679539 5.449797 5.309747 19 H 6.025287 6.799450 6.459471 5.215681 5.275990 20 H 6.440089 6.887930 6.202000 4.837514 4.533978 11 12 13 14 15 11 H 0.000000 12 H 2.475495 0.000000 13 H 4.291646 2.475279 0.000000 14 H 4.960112 4.286305 2.471288 0.000000 15 H 5.352834 5.745572 4.652835 2.423345 0.000000 16 H 4.648056 5.742747 5.352187 3.593518 1.636388 17 O 5.073940 5.747365 5.180903 3.646850 3.075321 18 H 7.398003 8.225835 7.358879 5.255752 3.750183 19 H 7.325806 7.857741 6.636462 4.263291 2.568537 20 H 6.879888 7.959688 7.258533 5.092809 2.958295 16 17 18 19 20 16 H 0.000000 17 O 3.000107 0.000000 18 H 3.776175 2.635155 0.000000 19 H 3.203645 3.100329 1.781382 0.000000 20 H 2.590502 3.144467 1.785220 1.768060 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 -3.553467 -0.107654 0.119601 2 6 0 -2.153288 0.061527 -0.351946 3 7 0 -1.079758 -0.044484 0.890535 4 6 0 0.335552 -0.031865 0.486985 5 6 0 0.957997 -1.238302 0.204520 6 6 0 2.287172 -1.218439 -0.200003 7 6 0 2.962283 -0.007245 -0.319108 8 6 0 2.315466 1.191243 -0.034256 9 6 0 0.986131 1.186577 0.371399 10 1 0 0.477244 2.119088 0.589729 11 1 0 2.842559 2.131832 -0.126498 12 1 0 3.997929 0.002110 -0.633922 13 1 0 2.792930 -2.149468 -0.420157 14 1 0 0.427995 -2.180219 0.296363 15 1 0 -1.292875 -0.895206 1.418837 16 1 0 -1.273356 0.737759 1.522815 17 8 0 -1.691761 0.249355 -1.407551 18 1 0 -4.227359 0.036227 -0.722451 19 1 0 -3.692819 -1.112484 0.529768 20 1 0 -3.786939 0.611857 0.909018 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3503167 0.7590733 0.7211879 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 497.8650195526 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= 2.61D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999910 0.013419 0.000085 -0.000162 Ang= 1.54 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) = -440.726040442 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 0.000019219 0.000008414 -0.000001609 2 6 -0.000039633 0.000030268 -0.000023926 3 7 0.000000436 -0.000037309 -0.000038866 4 6 0.000050227 0.000035895 0.000036578 5 6 -0.000029447 -0.000024799 -0.000057146 6 6 -0.000013355 -0.000003936 0.000066760 7 6 0.000050021 0.000029885 -0.000021886 8 6 -0.000026716 -0.000021617 -0.000034730 9 6 -0.000019367 0.000004030 0.000034192 10 1 0.000004692 -0.000005656 -0.000005117 11 1 0.000002944 0.000002133 0.000006315 12 1 -0.000011605 -0.000006711 0.000003103 13 1 0.000002800 -0.000000927 -0.000010635 14 1 0.000001831 0.000003143 0.000008458 15 1 0.000012459 0.000001528 0.000020065 16 1 0.000000676 0.000002206 0.000000307 17 8 0.000012629 -0.000010912 0.000005244 18 1 -0.000010268 -0.000000814 0.000006747 19 1 -0.000005463 -0.000005476 0.000008481 20 1 -0.000002080 0.000000656 -0.000002334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066760 RMS 0.000022535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033380 RMS 0.000010683 Search for a local minimum. Step number 21 out of a maximum of 105 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= 2.29D-07 DEPred=-3.40D-07 R=-6.73D-01 Trust test=-6.73D-01 RLast= 8.14D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 1 0 1 1 1 0 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00008 0.00100 0.00146 0.01516 0.02166 Eigenvalues --- 0.02188 0.02210 0.02214 0.02224 0.02237 Eigenvalues --- 0.02274 0.02336 0.02577 0.04189 0.04828 Eigenvalues --- 0.07057 0.07270 0.07453 0.10752 0.13535 Eigenvalues --- 0.15587 0.15970 0.16001 0.16003 0.16009 Eigenvalues --- 0.16037 0.16114 0.16726 0.18639 0.22036 Eigenvalues --- 0.22190 0.23924 0.24594 0.25548 0.27358 Eigenvalues --- 0.32161 0.33514 0.34107 0.34603 0.35176 Eigenvalues --- 0.35451 0.35616 0.35673 0.35817 0.36227 Eigenvalues --- 0.41173 0.42702 0.42985 0.43474 0.46669 Eigenvalues --- 0.47377 0.47844 0.49268 1.17228 Eigenvalue 1 is 7.89D-05 Eigenvector: D9 D12 D8 D11 D7 1 0.35682 0.35631 0.35384 0.35333 0.33168 D10 D6 D5 D4 D3 1 0.33117 0.22092 0.22029 0.21984 0.21921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.74922877D-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. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.40701 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.59299 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00130354 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81022 -0.00001 -0.00013 0.00007 -0.00005 2.81017 R2 2.05614 0.00000 0.00003 -0.00002 0.00001 2.05615 R3 2.06779 -0.00001 0.00014 -0.00018 -0.00004 2.06775 R4 2.06610 0.00000 -0.00014 0.00016 0.00002 2.06612 R5 3.10943 0.00003 0.00047 0.00002 0.00049 3.10992 R6 2.20588 -0.00001 -0.00004 -0.00001 -0.00005 2.20582 R7 2.78125 0.00003 0.00010 -0.00011 -0.00001 2.78124 R8 1.93478 -0.00000 -0.00013 0.00011 -0.00002 1.93475 R9 1.93562 -0.00000 0.00005 -0.00008 -0.00003 1.93559 R10 2.62033 -0.00003 -0.00004 -0.00002 -0.00006 2.62027 R11 2.61931 0.00001 0.00003 0.00002 0.00005 2.61936 R12 2.62579 0.00003 0.00011 -0.00004 0.00007 2.62586 R13 2.04976 -0.00000 0.00001 -0.00002 -0.00001 2.04975 R14 2.63002 -0.00003 -0.00010 0.00003 -0.00007 2.62994 R15 2.04499 0.00000 0.00000 -0.00000 0.00000 2.04499 R16 2.62929 0.00003 0.00009 -0.00002 0.00007 2.62936 R17 2.04559 -0.00000 -0.00001 0.00000 -0.00000 2.04558 R18 2.62645 -0.00002 -0.00009 0.00002 -0.00006 2.62639 R19 2.04496 0.00000 0.00001 -0.00000 0.00000 2.04497 R20 2.04947 -0.00000 -0.00005 0.00005 0.00000 2.04947 A1 1.89938 -0.00001 0.00006 -0.00009 -0.00004 1.89935 A2 1.92116 -0.00000 -0.00134 0.00149 0.00015 1.92131 A3 1.93386 0.00000 0.00108 -0.00123 -0.00016 1.93370 A4 1.90991 0.00001 -0.00053 0.00068 0.00016 1.91006 A5 1.91718 -0.00000 0.00064 -0.00074 -0.00010 1.91708 A6 1.88229 -0.00000 0.00007 -0.00008 -0.00001 1.88228 A7 1.94714 0.00001 0.00006 -0.00008 -0.00002 1.94713 A8 2.31492 0.00001 0.00019 -0.00003 0.00016 2.31508 A9 2.02113 -0.00002 -0.00025 0.00010 -0.00015 2.02098 A10 2.00402 -0.00002 -0.00034 0.00018 -0.00016 2.00386 A11 1.88322 0.00003 0.00164 -0.00165 -0.00002 1.88320 A12 1.86879 0.00000 -0.00148 0.00160 0.00012 1.86891 A13 1.92706 -0.00001 0.00017 -0.00028 -0.00011 1.92695 A14 1.92247 0.00001 -0.00022 0.00033 0.00012 1.92259 A15 1.85116 0.00000 0.00025 -0.00017 0.00008 1.85123 A16 2.07153 -0.00000 -0.00021 0.00022 0.00001 2.07154 A17 2.07346 -0.00001 0.00014 -0.00017 -0.00003 2.07343 A18 2.13785 0.00001 0.00006 -0.00005 0.00001 2.13786 A19 2.06720 -0.00001 -0.00002 0.00002 -0.00000 2.06720 A20 2.11642 0.00001 0.00013 -0.00009 0.00004 2.11646 A21 2.09956 -0.00000 -0.00011 0.00007 -0.00004 2.09952 A22 2.09598 -0.00000 -0.00003 0.00002 -0.00001 2.09598 A23 2.08747 -0.00001 -0.00011 0.00005 -0.00006 2.08742 A24 2.09973 0.00001 0.00013 -0.00007 0.00006 2.09979 A25 2.10204 -0.00000 0.00000 -0.00001 -0.00001 2.10203 A26 2.09036 0.00001 0.00012 -0.00006 0.00007 2.09043 A27 2.09078 -0.00001 -0.00013 0.00006 -0.00006 2.09072 A28 2.09613 0.00000 0.00006 -0.00004 0.00002 2.09614 A29 2.09996 -0.00001 -0.00011 0.00006 -0.00005 2.09991 A30 2.08710 0.00001 0.00006 -0.00002 0.00004 2.08713 A31 2.06714 -0.00001 -0.00007 0.00005 -0.00002 2.06712 A32 2.11626 -0.00000 -0.00010 0.00007 -0.00003 2.11623 A33 2.09978 0.00001 0.00017 -0.00012 0.00005 2.09983 D1 3.07618 -0.00001 -0.01275 0.01407 0.00132 3.07750 D2 -0.06567 -0.00000 -0.01270 0.01412 0.00142 -0.06425 D3 -1.11402 0.00000 -0.01416 0.01574 0.00158 -1.11243 D4 2.02732 0.00000 -0.01412 0.01580 0.00168 2.02900 D5 0.96645 0.00000 -0.01425 0.01582 0.00157 0.96801 D6 -2.17540 0.00000 -0.01420 0.01587 0.00166 -2.17374 D7 3.03229 -0.00000 -0.02120 0.02297 0.00177 3.03406 D8 0.87526 0.00001 -0.02245 0.02449 0.00204 0.87731 D9 -1.11075 -0.00000 -0.02280 0.02471 0.00190 -1.10885 D10 -0.10909 -0.00000 -0.02124 0.02293 0.00169 -0.10740 D11 -2.26612 0.00001 -0.02249 0.02445 0.00196 -2.26415 D12 2.03106 -0.00000 -0.02284 0.02466 0.00182 2.03288 D13 -1.56272 -0.00001 -0.00424 0.00319 -0.00105 -1.56377 D14 1.55115 -0.00001 -0.00456 0.00343 -0.00113 1.55003 D15 0.57077 0.00000 -0.00219 0.00091 -0.00128 0.56949 D16 -2.59854 0.00000 -0.00251 0.00115 -0.00136 -2.59990 D17 2.60949 0.00000 -0.00191 0.00073 -0.00118 2.60831 D18 -0.55982 -0.00000 -0.00223 0.00097 -0.00126 -0.56108 D19 3.12102 -0.00000 -0.00029 0.00024 -0.00005 3.12098 D20 -0.02264 -0.00000 -0.00069 0.00061 -0.00008 -0.02272 D21 0.00822 0.00000 0.00004 -0.00001 0.00004 0.00826 D22 -3.13544 0.00000 -0.00036 0.00036 0.00000 -3.13544 D23 -3.12101 0.00000 0.00031 -0.00025 0.00006 -3.12094 D24 0.01989 0.00000 0.00018 -0.00002 0.00015 0.02004 D25 -0.00824 -0.00000 -0.00003 0.00001 -0.00002 -0.00825 D26 3.13266 0.00000 -0.00016 0.00023 0.00007 3.13273 D27 -0.00440 -0.00000 -0.00005 0.00002 -0.00003 -0.00443 D28 3.13593 -0.00000 -0.00022 0.00018 -0.00004 3.13589 D29 3.13924 -0.00000 0.00034 -0.00034 -0.00000 3.13924 D30 -0.00362 -0.00000 0.00017 -0.00018 -0.00001 -0.00363 D31 0.00090 0.00000 0.00005 -0.00004 0.00002 0.00092 D32 3.14076 0.00000 0.00002 0.00000 0.00003 3.14079 D33 -3.13941 0.00000 0.00023 -0.00020 0.00002 -3.13939 D34 0.00045 0.00000 0.00020 -0.00016 0.00003 0.00048 D35 -0.00092 0.00000 -0.00004 0.00004 0.00000 -0.00091 D36 3.14045 -0.00000 0.00007 -0.00009 -0.00001 3.14044 D37 -3.14078 -0.00000 -0.00001 0.00000 -0.00001 -3.14079 D38 0.00059 -0.00000 0.00010 -0.00013 -0.00002 0.00057 D39 0.00442 -0.00000 0.00003 -0.00003 -0.00000 0.00442 D40 -3.13648 -0.00000 0.00016 -0.00025 -0.00009 -3.13656 D41 -3.13695 0.00000 -0.00009 0.00010 0.00001 -3.13693 D42 0.00534 -0.00000 0.00005 -0.00012 -0.00007 0.00526 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005215 0.001800 NO RMS Displacement 0.001304 0.001200 NO Predicted change in Energy=-3.644772D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110065 0.217613 0.029648 2 6 0 0.381591 0.564839 1.449895 3 7 0 1.426862 -0.500216 2.143715 4 6 0 1.857022 -0.145149 3.505694 5 6 0 2.985593 0.645002 3.662590 6 6 0 3.372762 0.997797 4.949632 7 6 0 2.631271 0.564557 6.044776 8 6 0 1.499653 -0.224201 5.862321 9 6 0 1.100586 -0.584785 4.580783 10 1 0 0.216454 -1.195584 4.434340 11 1 0 0.925151 -0.560868 6.715344 12 1 0 2.937965 0.841806 7.045189 13 1 0 4.253699 1.609489 5.094053 14 1 0 3.559830 0.982653 2.806563 15 1 0 2.238014 -0.592814 1.525912 16 1 0 0.966521 -1.415204 2.146253 17 8 0 0.001648 1.426267 2.139901 18 1 0 -0.632603 0.908091 -0.364785 19 1 0 1.029249 0.296329 -0.558737 20 1 0 -0.255572 -0.809234 -0.055796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487076 0.000000 3 N 2.592009 1.645696 0.000000 4 C 3.907218 2.628171 1.471767 0.000000 5 C 4.652912 3.418080 2.459298 1.386588 0.000000 6 C 5.954841 4.624144 3.728772 2.385110 1.389547 7 C 6.531357 5.116052 4.219315 2.747741 2.409736 8 C 6.012174 4.619756 3.729546 2.384880 2.793268 9 C 4.726289 3.411897 2.460266 1.386106 2.430783 10 H 4.627068 3.468900 2.682459 2.158069 3.413427 11 H 6.780039 5.411804 4.599477 3.367946 3.875417 12 H 7.589760 6.157846 5.301783 3.830215 3.388654 13 H 6.689935 5.418893 4.598517 3.368338 2.141826 14 H 4.494155 3.480850 2.681011 2.158767 1.084683 15 H 2.724659 2.189119 1.023828 2.065211 2.580011 16 H 2.807067 2.178905 1.024268 2.062550 3.258892 17 O 2.434290 1.167272 2.396369 2.788755 3.439897 18 H 1.088069 2.107007 3.537979 4.721034 5.420361 19 H 1.094208 2.127478 2.845316 4.171296 4.665668 20 H 1.093346 2.135687 2.786382 4.193837 5.142601 6 7 8 9 10 6 C 0.000000 7 C 1.391707 0.000000 8 C 2.415537 1.391397 0.000000 9 C 2.793457 2.409825 1.389826 0.000000 10 H 3.877980 3.394546 2.151584 1.084532 0.000000 11 H 3.396760 2.151067 1.082149 2.141892 2.471456 12 H 2.145866 1.082476 2.145760 3.388867 4.286503 13 H 1.082162 2.151286 3.396679 3.875617 4.960142 14 H 2.151271 3.394562 3.877948 3.413590 4.309586 15 H 3.942024 4.681270 4.414238 3.259761 3.592909 16 H 4.412653 4.678603 3.938512 2.575753 2.417886 17 O 4.409375 4.785970 4.338718 3.348119 3.490658 18 H 6.655376 7.200928 6.678732 5.448970 5.308291 19 H 6.027125 6.800353 6.459273 5.214989 5.274207 20 H 6.440845 6.887535 6.200580 4.836053 4.531379 11 12 13 14 15 11 H 0.000000 12 H 2.475422 0.000000 13 H 4.291651 2.475364 0.000000 14 H 4.960097 4.286316 2.471232 0.000000 15 H 5.353022 5.745475 4.652393 2.422676 0.000000 16 H 4.648462 5.742844 5.351994 3.593185 1.636412 17 O 5.073090 5.746774 5.180785 3.647177 3.074900 18 H 7.396801 8.225635 7.359812 5.257329 3.750720 19 H 7.325154 7.858781 6.638939 4.266160 2.568550 20 H 6.877800 7.959183 7.259800 5.095218 2.960846 16 17 18 19 20 16 H 0.000000 17 O 3.000830 0.000000 18 H 3.776270 2.635192 0.000000 19 H 3.201601 3.100866 1.781467 0.000000 20 H 2.590315 3.143996 1.785170 1.768045 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 -3.553628 -0.106488 0.119411 2 6 0 -2.153285 0.061299 -0.352060 3 7 0 -1.079746 -0.046158 0.890632 4 6 0 0.335550 -0.032592 0.487087 5 6 0 0.958674 -1.238538 0.204179 6 6 0 2.287856 -1.217755 -0.200403 7 6 0 2.962216 -0.006150 -0.319144 8 6 0 2.314675 1.191884 -0.033853 9 6 0 0.985398 1.186307 0.371866 10 1 0 0.475954 2.118415 0.590617 11 1 0 2.841246 2.132794 -0.125820 12 1 0 3.997836 0.004003 -0.634016 13 1 0 2.794108 -2.148445 -0.420856 14 1 0 0.429273 -2.180817 0.295728 15 1 0 -1.292562 -0.897794 1.417556 16 1 0 -1.273639 0.735037 1.524087 17 8 0 -1.691376 0.248948 -1.407499 18 1 0 -4.227253 0.036977 -0.722932 19 1 0 -3.693786 -1.110663 0.530846 20 1 0 -3.786688 0.614214 0.907876 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3503166 0.7590856 0.7212142 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 497.8653087031 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= 2.61D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000203 0.000018 -0.000075 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -440.726040504 A.U. after 8 cycles NFock= 8 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 0.000007826 0.000005295 -0.000000117 2 6 -0.000009539 -0.000001859 -0.000005679 3 7 -0.000010300 -0.000007308 -0.000031708 4 6 0.000028251 0.000020741 0.000027912 5 6 -0.000015465 -0.000015181 -0.000031574 6 6 -0.000006803 -0.000001090 0.000035721 7 6 0.000024340 0.000014957 -0.000012214 8 6 -0.000012304 -0.000011843 -0.000015436 9 6 -0.000009002 0.000000267 0.000014692 10 1 0.000003061 -0.000002646 -0.000001548 11 1 0.000001542 0.000001052 0.000003588 12 1 -0.000006236 -0.000004138 0.000001850 13 1 0.000001362 -0.000000491 -0.000005265 14 1 0.000000220 0.000002752 0.000004490 15 1 0.000011206 -0.000001360 0.000008360 16 1 -0.000000890 -0.000005430 -0.000000077 17 8 0.000001342 0.000007179 0.000001934 18 1 -0.000005281 -0.000000397 0.000002500 19 1 -0.000002834 -0.000001307 0.000004111 20 1 -0.000000495 0.000000806 -0.000001540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035721 RMS 0.000011882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024832 RMS 0.000005463 Search for a local minimum. Step number 22 out of a maximum of 105 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= -6.16D-08 DEPred=-3.64D-08 R= 1.69D+00 Trust test= 1.69D+00 RLast= 6.68D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 1 0 1 1 1 0 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00006 0.00094 0.00164 0.01525 0.02175 Eigenvalues --- 0.02185 0.02210 0.02215 0.02224 0.02236 Eigenvalues --- 0.02257 0.02336 0.02579 0.04187 0.04911 Eigenvalues --- 0.06958 0.07177 0.07451 0.10239 0.13498 Eigenvalues --- 0.14407 0.15879 0.15972 0.16003 0.16005 Eigenvalues --- 0.16034 0.16041 0.16152 0.18104 0.21922 Eigenvalues --- 0.22090 0.23244 0.24258 0.25453 0.26786 Eigenvalues --- 0.32058 0.33478 0.34091 0.34481 0.35157 Eigenvalues --- 0.35401 0.35615 0.35672 0.35741 0.36221 Eigenvalues --- 0.41179 0.42241 0.42715 0.43827 0.44037 Eigenvalues --- 0.47117 0.47386 0.48267 1.17525 Eigenvalue 1 is 6.24D-05 Eigenvector: D12 D9 D11 D8 D10 1 0.36273 0.36230 0.36193 0.36150 0.33734 D7 D5 D6 D3 D4 1 0.33691 0.21003 0.20951 0.20904 0.20852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.17294009D-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: 1.52794 0.01905 -0.25385 -0.29314 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00792298 RMS(Int)= 0.00003897 Iteration 2 RMS(Cart)= 0.00004925 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81017 -0.00001 0.00002 -0.00002 0.00001 2.81017 R2 2.05615 0.00000 -0.00001 0.00000 -0.00000 2.05615 R3 2.06775 -0.00000 -0.00007 -0.00002 -0.00009 2.06766 R4 2.06612 -0.00000 0.00005 0.00001 0.00006 2.06618 R5 3.10992 0.00001 0.00037 -0.00016 0.00021 3.11012 R6 2.20582 0.00001 -0.00005 0.00003 -0.00002 2.20581 R7 2.78124 0.00002 -0.00019 0.00017 -0.00002 2.78122 R8 1.93475 0.00000 0.00004 0.00001 0.00005 1.93480 R9 1.93559 0.00001 -0.00007 0.00002 -0.00005 1.93553 R10 2.62027 -0.00002 -0.00000 -0.00009 -0.00009 2.62018 R11 2.61936 0.00001 0.00003 0.00003 0.00007 2.61943 R12 2.62586 0.00002 -0.00003 0.00009 0.00006 2.62593 R13 2.04975 -0.00000 -0.00000 -0.00001 -0.00002 2.04974 R14 2.62994 -0.00002 0.00002 -0.00008 -0.00006 2.62988 R15 2.04499 0.00000 -0.00000 0.00000 -0.00000 2.04499 R16 2.62936 0.00001 -0.00001 0.00007 0.00006 2.62942 R17 2.04558 -0.00000 0.00000 -0.00000 -0.00000 2.04558 R18 2.62639 -0.00001 -0.00000 -0.00006 -0.00006 2.62633 R19 2.04497 0.00000 -0.00000 0.00001 0.00000 2.04497 R20 2.04947 -0.00000 0.00003 -0.00000 0.00002 2.04949 A1 1.89935 -0.00000 -0.00005 -0.00003 -0.00008 1.89926 A2 1.92131 -0.00000 0.00058 0.00002 0.00060 1.92191 A3 1.93370 0.00000 -0.00047 -0.00000 -0.00047 1.93323 A4 1.91006 0.00000 0.00024 0.00009 0.00032 1.91039 A5 1.91708 -0.00000 -0.00028 -0.00005 -0.00033 1.91675 A6 1.88228 -0.00000 -0.00002 -0.00002 -0.00004 1.88224 A7 1.94713 0.00000 -0.00009 0.00010 0.00001 1.94714 A8 2.31508 -0.00000 0.00011 -0.00008 0.00003 2.31511 A9 2.02098 -0.00000 -0.00001 -0.00002 -0.00004 2.02094 A10 2.00386 -0.00001 0.00002 -0.00010 -0.00008 2.00378 A11 1.88320 0.00001 -0.00100 0.00027 -0.00073 1.88247 A12 1.86891 0.00000 0.00087 0.00000 0.00087 1.86978 A13 1.92695 -0.00001 -0.00011 -0.00013 -0.00024 1.92671 A14 1.92259 0.00000 0.00029 -0.00005 0.00024 1.92282 A15 1.85123 -0.00000 -0.00006 0.00001 -0.00004 1.85119 A16 2.07154 -0.00000 0.00015 -0.00003 0.00012 2.07166 A17 2.07343 -0.00000 -0.00009 -0.00003 -0.00013 2.07331 A18 2.13786 0.00001 -0.00006 0.00007 0.00001 2.13786 A19 2.06720 -0.00000 0.00003 -0.00004 -0.00001 2.06720 A20 2.11646 0.00001 -0.00007 0.00008 0.00001 2.11647 A21 2.09952 -0.00000 0.00004 -0.00004 -0.00000 2.09952 A22 2.09598 -0.00000 0.00001 -0.00000 0.00001 2.09598 A23 2.08742 -0.00001 0.00004 -0.00008 -0.00004 2.08737 A24 2.09979 0.00001 -0.00004 0.00008 0.00003 2.09983 A25 2.10203 0.00000 -0.00001 0.00000 -0.00000 2.10203 A26 2.09043 0.00001 -0.00004 0.00009 0.00005 2.09048 A27 2.09072 -0.00001 0.00005 -0.00009 -0.00005 2.09067 A28 2.09614 0.00000 -0.00002 0.00001 -0.00001 2.09614 A29 2.09991 -0.00000 0.00003 -0.00006 -0.00003 2.09988 A30 2.08713 0.00000 -0.00001 0.00005 0.00004 2.08717 A31 2.06712 -0.00000 0.00005 -0.00004 0.00000 2.06713 A32 2.11623 0.00000 0.00001 -0.00001 0.00000 2.11623 A33 2.09983 0.00000 -0.00006 0.00006 -0.00001 2.09983 D1 3.07750 -0.00000 0.00582 -0.00008 0.00574 3.08324 D2 -0.06425 -0.00000 0.00566 -0.00008 0.00558 -0.05867 D3 -1.11243 0.00000 0.00643 0.00002 0.00645 -1.10599 D4 2.02900 -0.00000 0.00627 0.00002 0.00629 2.03529 D5 0.96801 0.00000 0.00649 0.00000 0.00649 0.97450 D6 -2.17374 -0.00000 0.00633 0.00000 0.00633 -2.16741 D7 3.03406 -0.00000 0.01214 0.00005 0.01219 3.04625 D8 0.87731 0.00001 0.01304 0.00008 0.01312 0.89043 D9 -1.10885 -0.00000 0.01316 -0.00007 0.01309 -1.09575 D10 -0.10740 -0.00000 0.01227 0.00005 0.01232 -0.09509 D11 -2.26415 0.00001 0.01317 0.00008 0.01325 -2.25091 D12 2.03288 -0.00000 0.01329 -0.00007 0.01322 2.04610 D13 -1.56377 -0.00000 0.00092 -0.00007 0.00085 -1.56292 D14 1.55003 -0.00000 0.00095 -0.00010 0.00085 1.55088 D15 0.56949 0.00000 -0.00048 0.00012 -0.00036 0.56912 D16 -2.59990 0.00000 -0.00045 0.00009 -0.00036 -2.60026 D17 2.60831 -0.00000 -0.00044 0.00002 -0.00042 2.60789 D18 -0.56108 -0.00000 -0.00041 -0.00000 -0.00041 -0.56149 D19 3.12098 -0.00000 0.00005 -0.00001 0.00004 3.12101 D20 -0.02272 0.00000 0.00019 0.00001 0.00020 -0.02252 D21 0.00826 -0.00000 0.00002 0.00002 0.00003 0.00829 D22 -3.13544 0.00000 0.00016 0.00004 0.00020 -3.13524 D23 -3.12094 0.00000 -0.00006 0.00002 -0.00003 -3.12097 D24 0.02004 0.00000 0.00005 0.00010 0.00015 0.02019 D25 -0.00825 -0.00000 -0.00002 -0.00000 -0.00003 -0.00828 D26 3.13273 0.00000 0.00008 0.00007 0.00016 3.13288 D27 -0.00443 -0.00000 0.00001 -0.00002 -0.00002 -0.00445 D28 3.13589 -0.00000 0.00009 -0.00003 0.00005 3.13594 D29 3.13924 -0.00000 -0.00014 -0.00004 -0.00018 3.13906 D30 -0.00363 -0.00000 -0.00006 -0.00006 -0.00011 -0.00374 D31 0.00092 0.00000 -0.00002 0.00002 -0.00001 0.00091 D32 3.14079 0.00000 -0.00000 0.00002 0.00002 3.14081 D33 -3.13939 0.00000 -0.00010 0.00003 -0.00007 -3.13946 D34 0.00048 0.00000 -0.00008 0.00004 -0.00005 0.00044 D35 -0.00091 -0.00000 0.00002 -0.00000 0.00001 -0.00090 D36 3.14044 -0.00000 -0.00004 0.00000 -0.00004 3.14040 D37 -3.14079 -0.00000 -0.00001 -0.00001 -0.00002 -3.14080 D38 0.00057 -0.00000 -0.00006 -0.00001 -0.00007 0.00050 D39 0.00442 0.00000 0.00001 -0.00000 0.00000 0.00443 D40 -3.13656 -0.00000 -0.00010 -0.00008 -0.00018 -3.13674 D41 -3.13693 -0.00000 0.00007 -0.00001 0.00006 -3.13688 D42 0.00526 -0.00000 -0.00004 -0.00008 -0.00012 0.00514 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.035821 0.001800 NO RMS Displacement 0.007923 0.001200 NO Predicted change in Energy=-5.092175D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104440 0.213668 0.031458 2 6 0 0.386811 0.568735 1.447651 3 7 0 1.431227 -0.497124 2.141781 4 6 0 1.859241 -0.143578 3.504822 5 6 0 2.986815 0.647359 3.664495 6 6 0 3.371839 0.998582 4.952646 7 6 0 2.629214 0.563032 6.046062 8 6 0 1.498549 -0.226498 5.860815 9 6 0 1.101652 -0.585517 4.578198 10 1 0 0.218370 -1.197044 4.429589 11 1 0 0.923189 -0.564988 6.712540 12 1 0 2.934184 0.839053 7.047340 13 1 0 4.251979 1.610917 5.099190 14 1 0 3.561860 0.986959 2.809793 15 1 0 2.243434 -0.587714 1.525023 16 1 0 0.972060 -1.412675 2.142113 17 8 0 0.015749 1.436594 2.134408 18 1 0 -0.632946 0.908967 -0.364414 19 1 0 1.021163 0.277373 -0.562468 20 1 0 -0.273067 -0.809712 -0.043753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487080 0.000000 3 N 2.592113 1.645806 0.000000 4 C 3.907839 2.628192 1.471758 0.000000 5 C 4.657803 3.417689 2.459340 1.386542 0.000000 6 C 5.959033 4.623867 3.728817 2.385095 1.389581 7 C 6.532380 5.116032 4.219303 2.747737 2.409741 8 C 6.009882 4.619997 3.729475 2.384885 2.793274 9 C 4.722919 3.412275 2.460195 1.386141 2.430776 10 H 4.620243 3.469626 2.682346 2.158111 3.413426 11 H 6.775951 5.412217 4.599408 3.367972 3.875425 12 H 7.590860 6.157816 5.301770 3.830209 3.388681 13 H 6.695991 5.418431 4.598559 3.368302 2.141830 14 H 4.502319 3.480126 2.681107 2.158724 1.084675 15 H 2.729147 2.188700 1.023854 2.065058 2.579798 16 H 2.802253 2.179629 1.024240 2.062685 3.258929 17 O 2.434298 1.167262 2.396434 2.788089 3.433845 18 H 1.088068 2.106951 3.538208 4.721211 5.422473 19 H 1.094161 2.127880 2.842703 4.174017 4.676312 20 H 1.093378 2.135379 2.789066 4.193192 5.147911 6 7 8 9 10 6 C 0.000000 7 C 1.391673 0.000000 8 C 2.415535 1.391431 0.000000 9 C 2.793444 2.409821 1.389794 0.000000 10 H 3.877980 3.394558 2.151563 1.084545 0.000000 11 H 3.396744 2.151080 1.082151 2.141889 2.471463 12 H 2.145865 1.082475 2.145761 3.388840 4.286485 13 H 1.082162 2.151277 3.396696 3.875605 4.960142 14 H 2.151292 3.394551 3.877946 3.413584 4.309586 15 H 3.941856 4.681115 4.414116 3.259685 3.592864 16 H 4.412731 4.678717 3.938648 2.575944 2.418076 17 O 4.404277 4.784804 4.341737 3.352645 3.499280 18 H 6.657136 7.201080 6.677277 5.447175 5.304949 19 H 6.038402 6.807356 6.460677 5.213204 5.266784 20 H 6.443545 6.884295 6.192147 4.827271 4.516894 11 12 13 14 15 11 H 0.000000 12 H 2.475383 0.000000 13 H 4.291655 2.475408 0.000000 14 H 4.960096 4.286334 2.471219 0.000000 15 H 5.352934 5.745328 4.652193 2.422494 0.000000 16 H 4.648630 5.742949 5.352035 3.593202 1.636384 17 O 5.078295 5.745540 5.173583 3.637749 3.071116 18 H 7.394416 8.225777 7.362486 5.260995 3.752811 19 H 7.324269 7.866659 6.653637 4.281448 2.569035 20 H 6.865743 7.955407 7.265353 5.106605 2.973738 16 17 18 19 20 16 H 0.000000 17 O 3.005482 0.000000 18 H 3.774751 2.635015 0.000000 19 H 3.189582 3.102868 1.781632 0.000000 20 H 2.586874 3.142243 1.784991 1.768007 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 -3.554592 -0.094457 0.121602 2 6 0 -2.153231 0.054542 -0.353154 3 7 0 -1.079793 -0.041065 0.890738 4 6 0 0.335545 -0.029010 0.487323 5 6 0 0.960155 -1.236262 0.213634 6 6 0 2.289425 -1.216918 -0.190842 7 6 0 2.962332 -0.005460 -0.318588 8 6 0 2.313269 1.193938 -0.042471 9 6 0 0.983949 1.189803 0.363016 10 1 0 0.473374 2.122918 0.574786 11 1 0 2.838763 2.134746 -0.141403 12 1 0 3.997997 0.003621 -0.633342 13 1 0 2.796793 -2.148648 -0.404221 14 1 0 0.431834 -2.178449 0.312023 15 1 0 -1.291619 -0.889176 1.423761 16 1 0 -1.274778 0.744374 1.518539 17 8 0 -1.690417 0.221133 -1.411715 18 1 0 -4.227224 0.034749 -0.723836 19 1 0 -3.701290 -1.088130 0.555519 20 1 0 -3.783079 0.645322 0.893609 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3516552 0.7588554 0.7213294 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 497.8663375996 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= 2.60D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999987 0.005116 0.000047 -0.000134 Ang= 0.59 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -440.726040376 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 0.000001711 0.000003808 0.000001443 2 6 -0.000000033 -0.000005834 -0.000003352 3 7 -0.000008573 -0.000000948 -0.000023369 4 6 0.000014203 0.000011143 0.000019943 5 6 -0.000004620 -0.000008113 -0.000015205 6 6 -0.000002812 -0.000000060 0.000016193 7 6 0.000009596 0.000006038 -0.000005723 8 6 -0.000003247 -0.000004875 -0.000004458 9 6 -0.000004866 -0.000001992 0.000003862 10 1 0.000002790 -0.000000598 -0.000000273 11 1 0.000000734 0.000000212 0.000001558 12 1 -0.000002743 -0.000002566 0.000000998 13 1 0.000000571 -0.000000449 -0.000002196 14 1 -0.000000242 0.000001488 0.000002682 15 1 0.000006623 -0.000000436 0.000004903 16 1 -0.000001951 -0.000003538 -0.000000504 17 8 -0.000003673 0.000004876 0.000000354 18 1 -0.000002736 0.000000232 -0.000000243 19 1 -0.000000070 0.000000364 0.000002861 20 1 -0.000000665 0.000001249 0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023369 RMS 0.000006373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019628 RMS 0.000003128 Search for a local minimum. Step number 23 out of a maximum of 105 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= 1.28D-07 DEPred=-5.09D-08 R=-2.50D+00 Trust test=-2.50D+00 RLast= 3.50D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 1 0 1 1 1 0 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00006 0.00088 0.00147 0.01525 0.02166 Eigenvalues --- 0.02184 0.02210 0.02214 0.02223 0.02237 Eigenvalues --- 0.02253 0.02339 0.02601 0.04095 0.04775 Eigenvalues --- 0.06825 0.07163 0.07446 0.10003 0.13158 Eigenvalues --- 0.14287 0.15808 0.15991 0.16004 0.16005 Eigenvalues --- 0.16030 0.16049 0.16142 0.18202 0.21844 Eigenvalues --- 0.22083 0.22970 0.24279 0.25439 0.26804 Eigenvalues --- 0.31713 0.33477 0.34102 0.34447 0.35153 Eigenvalues --- 0.35372 0.35616 0.35671 0.35721 0.36253 Eigenvalues --- 0.41165 0.41816 0.42701 0.43554 0.43751 Eigenvalues --- 0.47060 0.47386 0.48287 1.17233 Eigenvalue 1 is 6.45D-05 Eigenvector: D9 D12 D8 D11 D7 1 -0.35746 -0.35709 -0.35652 -0.35615 -0.33139 D10 D6 D5 D4 D3 1 -0.33102 -0.21941 -0.21896 -0.21876 -0.21831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.39558884D-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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.40810 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.59190 0.00000 Iteration 1 RMS(Cart)= 0.00710329 RMS(Int)= 0.00003272 Iteration 2 RMS(Cart)= 0.00004109 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81017 -0.00000 -0.00010 0.00005 -0.00005 2.81013 R2 2.05615 0.00000 0.00002 -0.00001 0.00001 2.05616 R3 2.06766 -0.00000 0.00022 -0.00016 0.00006 2.06773 R4 2.06618 -0.00000 -0.00019 0.00014 -0.00005 2.06614 R5 3.11012 0.00000 0.00006 -0.00006 -0.00000 3.11012 R6 2.20581 0.00000 0.00000 0.00000 0.00001 2.20581 R7 2.78122 0.00002 0.00011 0.00002 0.00013 2.78135 R8 1.93480 0.00000 -0.00014 0.00010 -0.00004 1.93476 R9 1.93553 0.00000 0.00010 -0.00005 0.00005 1.93559 R10 2.62018 -0.00001 0.00005 -0.00003 0.00002 2.62020 R11 2.61943 0.00000 -0.00004 0.00002 -0.00002 2.61941 R12 2.62593 0.00001 0.00003 -0.00001 0.00002 2.62595 R13 2.04974 -0.00000 0.00003 -0.00002 0.00001 2.04974 R14 2.62988 -0.00001 -0.00002 0.00001 -0.00002 2.62987 R15 2.04499 0.00000 0.00000 -0.00000 0.00000 2.04499 R16 2.62942 0.00000 0.00001 -0.00001 0.00000 2.62943 R17 2.04558 -0.00000 -0.00000 0.00000 -0.00000 2.04558 R18 2.62633 -0.00000 -0.00001 0.00002 0.00000 2.62634 R19 2.04497 0.00000 0.00000 -0.00000 0.00000 2.04497 R20 2.04949 -0.00000 -0.00006 0.00003 -0.00004 2.04946 A1 1.89926 0.00000 0.00013 -0.00005 0.00008 1.89934 A2 1.92191 -0.00000 -0.00178 0.00124 -0.00054 1.92137 A3 1.93323 -0.00000 0.00145 -0.00107 0.00038 1.93361 A4 1.91039 0.00000 -0.00081 0.00060 -0.00021 1.91018 A5 1.91675 -0.00000 0.00089 -0.00064 0.00025 1.91700 A6 1.88224 0.00000 0.00010 -0.00006 0.00004 1.88227 A7 1.94714 -0.00000 0.00006 -0.00007 -0.00001 1.94713 A8 2.31511 -0.00000 0.00008 -0.00007 0.00000 2.31511 A9 2.02094 0.00000 -0.00014 0.00014 0.00000 2.02094 A10 2.00378 0.00000 -0.00020 0.00022 0.00002 2.00380 A11 1.88247 0.00001 0.00208 -0.00132 0.00076 1.88323 A12 1.86978 -0.00000 -0.00206 0.00132 -0.00074 1.86903 A13 1.92671 -0.00001 0.00038 -0.00034 0.00004 1.92675 A14 1.92282 0.00000 -0.00043 0.00027 -0.00015 1.92267 A15 1.85119 0.00000 0.00023 -0.00015 0.00008 1.85127 A16 2.07166 -0.00000 -0.00029 0.00015 -0.00014 2.07152 A17 2.07331 0.00000 0.00023 -0.00012 0.00011 2.07342 A18 2.13786 0.00000 0.00005 -0.00002 0.00003 2.13789 A19 2.06720 -0.00000 -0.00002 0.00001 -0.00001 2.06719 A20 2.11647 0.00000 0.00010 -0.00005 0.00005 2.11652 A21 2.09952 -0.00000 -0.00009 0.00004 -0.00004 2.09948 A22 2.09598 -0.00000 -0.00003 0.00001 -0.00001 2.09597 A23 2.08737 -0.00000 -0.00005 0.00002 -0.00002 2.08735 A24 2.09983 0.00000 0.00007 -0.00004 0.00004 2.09986 A25 2.10203 0.00000 0.00001 -0.00000 0.00000 2.10204 A26 2.09048 0.00000 0.00005 -0.00002 0.00003 2.09051 A27 2.09067 -0.00000 -0.00006 0.00003 -0.00003 2.09063 A28 2.09614 0.00000 0.00005 -0.00003 0.00003 2.09616 A29 2.09988 -0.00000 -0.00006 0.00003 -0.00003 2.09985 A30 2.08717 0.00000 0.00001 -0.00001 0.00001 2.08718 A31 2.06713 -0.00000 -0.00006 0.00003 -0.00004 2.06709 A32 2.11623 0.00000 -0.00008 0.00007 -0.00001 2.11622 A33 2.09983 0.00000 0.00014 -0.00010 0.00005 2.09988 D1 3.08324 -0.00000 -0.01690 0.01198 -0.00492 3.07832 D2 -0.05867 -0.00000 -0.01682 0.01205 -0.00477 -0.06344 D3 -1.10599 0.00000 -0.01889 0.01344 -0.00545 -1.11144 D4 2.03529 0.00000 -0.01881 0.01350 -0.00531 2.02998 D5 0.97450 0.00000 -0.01899 0.01347 -0.00552 0.96899 D6 -2.16741 -0.00000 -0.01891 0.01354 -0.00537 -2.17277 D7 3.04625 -0.00000 -0.02943 0.01868 -0.01075 3.03550 D8 0.89043 0.00000 -0.03138 0.01999 -0.01140 0.87903 D9 -1.09575 -0.00000 -0.03164 0.02015 -0.01148 -1.10724 D10 -0.09509 -0.00000 -0.02949 0.01862 -0.01087 -0.10596 D11 -2.25091 0.00000 -0.03145 0.01993 -0.01152 -2.26243 D12 2.04610 -0.00000 -0.03170 0.02010 -0.01161 2.03449 D13 -1.56292 -0.00000 -0.00411 0.00226 -0.00186 -1.56478 D14 1.55088 -0.00000 -0.00439 0.00256 -0.00183 1.54905 D15 0.56912 0.00000 -0.00121 0.00040 -0.00081 0.56831 D16 -2.60026 0.00000 -0.00149 0.00071 -0.00078 -2.60104 D17 2.60789 -0.00000 -0.00096 0.00017 -0.00079 2.60711 D18 -0.56149 -0.00000 -0.00123 0.00048 -0.00075 -0.56224 D19 3.12101 0.00000 -0.00028 0.00026 -0.00003 3.12098 D20 -0.02252 0.00000 -0.00076 0.00061 -0.00015 -0.02267 D21 0.00829 -0.00000 0.00000 -0.00006 -0.00006 0.00823 D22 -3.13524 -0.00000 -0.00048 0.00029 -0.00019 -3.13542 D23 -3.12097 -0.00000 0.00029 -0.00027 0.00002 -3.12095 D24 0.02019 0.00000 -0.00000 -0.00008 -0.00008 0.02011 D25 -0.00828 0.00000 -0.00000 0.00005 0.00005 -0.00823 D26 3.13288 0.00000 -0.00030 0.00025 -0.00005 3.13283 D27 -0.00445 0.00000 -0.00002 0.00004 0.00002 -0.00443 D28 3.13594 0.00000 -0.00023 0.00017 -0.00006 3.13587 D29 3.13906 -0.00000 0.00045 -0.00030 0.00015 3.13921 D30 -0.00374 -0.00000 0.00024 -0.00018 0.00006 -0.00368 D31 0.00091 0.00000 0.00005 -0.00002 0.00003 0.00094 D32 3.14081 -0.00000 -0.00001 -0.00000 -0.00001 3.14081 D33 -3.13946 0.00000 0.00026 -0.00014 0.00011 -3.13935 D34 0.00044 0.00000 0.00020 -0.00012 0.00008 0.00052 D35 -0.00090 -0.00000 -0.00005 0.00001 -0.00004 -0.00094 D36 3.14040 -0.00000 0.00010 -0.00007 0.00004 3.14044 D37 -3.14080 -0.00000 0.00001 -0.00001 -0.00000 -3.14081 D38 0.00050 0.00000 0.00016 -0.00009 0.00007 0.00057 D39 0.00443 -0.00000 0.00003 -0.00003 -0.00000 0.00442 D40 -3.13674 -0.00000 0.00032 -0.00022 0.00010 -3.13664 D41 -3.13688 -0.00000 -0.00013 0.00005 -0.00008 -3.13695 D42 0.00514 -0.00000 0.00016 -0.00014 0.00002 0.00516 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.032489 0.001800 NO RMS Displacement 0.007104 0.001200 NO Predicted change in Energy=-3.711360D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109089 0.217072 0.029946 2 6 0 0.381768 0.564996 1.449780 3 7 0 1.427754 -0.499719 2.143296 4 6 0 1.857503 -0.144861 3.505526 5 6 0 2.986174 0.644987 3.662893 6 6 0 3.372962 0.997581 4.950153 7 6 0 2.630982 0.564414 6.044944 8 6 0 1.499236 -0.224103 5.861985 9 6 0 1.100552 -0.584469 4.580297 10 1 0 0.216395 -1.195122 4.433442 11 1 0 0.924379 -0.560693 6.714802 12 1 0 2.937289 0.841462 7.045530 13 1 0 4.254006 1.609043 5.094891 14 1 0 3.560816 0.982635 2.807143 15 1 0 2.239170 -0.591314 1.525685 16 1 0 0.968201 -1.415106 2.145303 17 8 0 0.002364 1.426718 2.139706 18 1 0 -0.633343 0.907835 -0.364445 19 1 0 1.027941 0.294565 -0.559091 20 1 0 -0.257477 -0.809533 -0.054495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487055 0.000000 3 N 2.592086 1.645804 0.000000 4 C 3.907377 2.628266 1.471828 0.000000 5 C 4.653926 3.418655 2.459309 1.386551 0.000000 6 C 5.955711 4.624606 3.728832 2.385107 1.389592 7 C 6.531522 5.116102 4.219359 2.747723 2.409734 8 C 6.011640 4.619412 3.729574 2.384855 2.793261 9 C 4.725585 3.411460 2.460329 1.386132 2.430795 10 H 4.625643 3.468083 2.682488 2.158080 3.413418 11 H 6.779153 5.411291 4.599541 3.367951 3.875412 12 H 7.589926 6.157884 5.301826 3.830195 3.388690 13 H 6.691157 5.419511 4.598531 3.368307 2.141826 14 H 4.495923 3.481839 2.681048 2.158764 1.084678 15 H 2.725429 2.189237 1.023830 2.065129 2.579557 16 H 2.806566 2.179097 1.024269 2.062664 3.258723 17 O 2.434280 1.167265 2.396436 2.788703 3.440105 18 H 1.088074 2.106988 3.538092 4.721140 5.421204 19 H 1.094193 2.127495 2.844931 4.171616 4.667185 20 H 1.093352 2.135605 2.786804 4.193886 5.143528 6 7 8 9 10 6 C 0.000000 7 C 1.391665 0.000000 8 C 2.415532 1.391432 0.000000 9 C 2.793478 2.409842 1.389797 0.000000 10 H 3.877995 3.394574 2.151579 1.084526 0.000000 11 H 3.396728 2.151063 1.082152 2.141895 2.471507 12 H 2.145877 1.082475 2.145741 3.388842 4.286483 13 H 1.082162 2.151292 3.396707 3.875639 4.960157 14 H 2.151280 3.394533 3.877936 3.413618 4.309596 15 H 3.941706 4.681124 4.414277 3.259931 3.593222 16 H 4.412608 4.678732 3.938808 2.576173 2.418508 17 O 4.409501 4.785821 4.338340 3.347742 3.490140 18 H 6.656087 7.200974 6.678144 5.448288 5.306995 19 H 6.028692 6.801164 6.459206 5.214526 5.272870 20 H 6.441448 6.887241 6.199476 4.834894 4.529328 11 12 13 14 15 11 H 0.000000 12 H 2.475324 0.000000 13 H 4.291654 2.475463 0.000000 14 H 4.960087 4.286331 2.471172 0.000000 15 H 5.353181 5.745337 4.651920 2.422023 0.000000 16 H 4.648899 5.742963 5.351828 3.592888 1.636436 17 O 5.072615 5.746601 5.181006 3.647638 3.074536 18 H 7.395865 8.225664 7.360858 5.258853 3.751182 19 H 7.324733 7.859705 6.640998 4.268539 2.568686 20 H 6.876198 7.958811 7.260797 5.097078 2.962741 16 17 18 19 20 16 H 0.000000 17 O 3.001472 0.000000 18 H 3.776220 2.635173 0.000000 19 H 3.200046 3.101142 1.781531 0.000000 20 H 2.590004 3.143700 1.785131 1.768036 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 -3.553781 -0.105569 0.119368 2 6 0 -2.153332 0.061179 -0.352086 3 7 0 -1.079766 -0.047658 0.890605 4 6 0 0.335585 -0.033240 0.487056 5 6 0 0.959289 -1.238754 0.203765 6 6 0 2.288507 -1.217164 -0.200806 7 6 0 2.962233 -0.005212 -0.319121 8 6 0 2.314071 1.192424 -0.033401 9 6 0 0.984819 1.186058 0.372288 10 1 0 0.474906 2.117807 0.591444 11 1 0 2.840223 2.133602 -0.125057 12 1 0 3.997846 0.005662 -0.633984 13 1 0 2.795177 -2.147562 -0.421536 14 1 0 0.430393 -2.181347 0.294944 15 1 0 -1.292225 -0.900167 1.416265 16 1 0 -1.273879 0.732534 1.525228 17 8 0 -1.691270 0.248806 -1.407455 18 1 0 -4.227272 0.037961 -0.723077 19 1 0 -3.694587 -1.109402 0.531378 20 1 0 -3.786405 0.615740 0.907415 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3503986 0.7590638 0.7212000 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 497.8618481577 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= 2.61D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999986 -0.005339 -0.000039 0.000069 Ang= -0.61 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) = -440.726040526 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000146 -0.000001785 -0.000000989 2 6 0.000003245 -0.000004406 0.000006613 3 7 -0.000001719 0.000007889 -0.000000531 4 6 -0.000002646 -0.000003432 0.000000333 5 6 -0.000002522 0.000002288 0.000000185 6 6 0.000000198 -0.000000276 -0.000001569 7 6 -0.000001123 -0.000001501 0.000000878 8 6 -0.000000303 0.000000173 -0.000000315 9 6 0.000003290 -0.000000106 -0.000002252 10 1 -0.000001619 -0.000001458 -0.000000101 11 1 0.000000249 -0.000001435 -0.000000316 12 1 0.000000352 -0.000000432 0.000000003 13 1 -0.000000157 0.000000298 0.000000598 14 1 -0.000000406 0.000000948 -0.000000615 15 1 -0.000000185 -0.000001769 -0.000001694 16 1 0.000001032 -0.000000928 0.000000921 17 8 0.000002212 0.000004939 0.000001482 18 1 0.000000694 0.000000209 0.000001421 19 1 -0.000001517 0.000001009 -0.000001867 20 1 0.000001071 -0.000000224 -0.000002182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007889 RMS 0.000002088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007194 RMS 0.000001662 Search for a local minimum. Step number 24 out of a maximum of 105 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= -1.50D-07 DEPred=-3.71D-08 R= 4.05D+00 Trust test= 4.05D+00 RLast= 3.06D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 1 0 1 1 1 0 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00007 0.00093 0.00173 0.01519 0.02153 Eigenvalues --- 0.02184 0.02209 0.02213 0.02217 0.02237 Eigenvalues --- 0.02243 0.02339 0.02600 0.04125 0.04675 Eigenvalues --- 0.06757 0.07067 0.07436 0.09198 0.12734 Eigenvalues --- 0.14230 0.15748 0.15982 0.16003 0.16005 Eigenvalues --- 0.16031 0.16057 0.16118 0.18105 0.21805 Eigenvalues --- 0.22077 0.22712 0.24358 0.25544 0.26754 Eigenvalues --- 0.30156 0.33248 0.34099 0.34390 0.35120 Eigenvalues --- 0.35349 0.35617 0.35670 0.35704 0.36237 Eigenvalues --- 0.41075 0.41430 0.42720 0.43325 0.43667 Eigenvalues --- 0.46956 0.47414 0.48240 1.17257 Eigenvalue 1 is 6.62D-05 Eigenvector: D12 D9 D11 D8 D10 1 0.35992 0.35971 0.35890 0.35870 0.33393 D7 D5 D6 D3 D4 1 0.33372 0.21501 0.21475 0.21421 0.21395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.23540620D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20441 0.95851 -0.16292 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00693403 RMS(Int)= 0.00003090 Iteration 2 RMS(Cart)= 0.00003887 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 2.81013 0.00000 0.00004 -0.00001 0.00003 2.81016 R2 2.05616 -0.00000 -0.00001 0.00000 -0.00001 2.05616 R3 2.06773 -0.00000 -0.00006 -0.00000 -0.00007 2.06766 R4 2.06614 0.00000 0.00005 0.00000 0.00005 2.06618 R5 3.11012 -0.00001 0.00004 -0.00006 -0.00002 3.11009 R6 2.20581 0.00000 -0.00001 0.00001 0.00000 2.20581 R7 2.78135 -0.00000 -0.00011 0.00007 -0.00004 2.78131 R8 1.93476 0.00000 0.00004 0.00000 0.00005 1.93481 R9 1.93559 0.00000 -0.00005 0.00001 -0.00004 1.93554 R10 2.62020 -0.00000 -0.00003 -0.00002 -0.00004 2.62016 R11 2.61941 -0.00000 0.00002 0.00000 0.00003 2.61944 R12 2.62595 -0.00000 -0.00001 0.00002 0.00001 2.62596 R13 2.04974 0.00000 -0.00001 -0.00000 -0.00001 2.04973 R14 2.62987 0.00000 0.00000 -0.00002 -0.00001 2.62985 R15 2.04499 0.00000 -0.00000 0.00000 0.00000 2.04499 R16 2.62943 -0.00000 0.00001 0.00001 0.00002 2.62944 R17 2.04558 0.00000 0.00000 -0.00000 -0.00000 2.04558 R18 2.62634 -0.00000 -0.00001 -0.00001 -0.00002 2.62632 R19 2.04497 0.00000 -0.00000 0.00000 0.00000 2.04497 R20 2.04946 0.00000 0.00003 -0.00000 0.00003 2.04948 A1 1.89934 -0.00000 -0.00007 0.00001 -0.00007 1.89927 A2 1.92137 0.00000 0.00053 -0.00001 0.00052 1.92189 A3 1.93361 0.00000 -0.00038 0.00000 -0.00038 1.93323 A4 1.91018 -0.00000 0.00022 0.00001 0.00023 1.91041 A5 1.91700 0.00000 -0.00025 -0.00001 -0.00026 1.91674 A6 1.88227 -0.00000 -0.00004 -0.00000 -0.00004 1.88224 A7 1.94713 0.00000 0.00001 0.00001 0.00002 1.94715 A8 2.31511 0.00000 0.00000 -0.00003 -0.00003 2.31508 A9 2.02094 -0.00000 -0.00001 0.00002 0.00001 2.02096 A10 2.00380 -0.00000 -0.00003 0.00002 -0.00001 2.00379 A11 1.88323 -0.00000 -0.00072 0.00006 -0.00066 1.88256 A12 1.86903 0.00000 0.00073 -0.00000 0.00073 1.86977 A13 1.92675 0.00000 -0.00007 -0.00006 -0.00013 1.92662 A14 1.92267 -0.00000 0.00016 -0.00002 0.00014 1.92282 A15 1.85127 -0.00000 -0.00007 0.00000 -0.00007 1.85120 A16 2.07152 -0.00000 0.00013 -0.00002 0.00011 2.07164 A17 2.07342 -0.00000 -0.00011 0.00000 -0.00011 2.07331 A18 2.13789 0.00000 -0.00002 0.00002 -0.00000 2.13789 A19 2.06719 -0.00000 0.00000 -0.00001 -0.00000 2.06718 A20 2.11652 -0.00000 -0.00004 0.00002 -0.00002 2.11650 A21 2.09948 0.00000 0.00003 -0.00001 0.00002 2.09950 A22 2.09597 -0.00000 0.00001 -0.00000 0.00001 2.09598 A23 2.08735 0.00000 0.00001 -0.00002 -0.00000 2.08735 A24 2.09986 -0.00000 -0.00002 0.00002 -0.00001 2.09986 A25 2.10204 -0.00000 -0.00000 0.00000 -0.00000 2.10203 A26 2.09051 -0.00000 -0.00002 0.00002 0.00000 2.09052 A27 2.09063 0.00000 0.00002 -0.00002 -0.00000 2.09063 A28 2.09616 -0.00000 -0.00002 0.00000 -0.00002 2.09614 A29 2.09985 0.00000 0.00002 -0.00001 0.00001 2.09985 A30 2.08718 -0.00000 0.00000 0.00001 0.00001 2.08719 A31 2.06709 -0.00000 0.00003 -0.00001 0.00002 2.06711 A32 2.11622 0.00000 0.00001 0.00000 0.00002 2.11623 A33 2.09988 -0.00000 -0.00004 0.00001 -0.00003 2.09985 D1 3.07832 0.00000 0.00485 -0.00003 0.00481 3.08313 D2 -0.06344 -0.00000 0.00471 -0.00003 0.00467 -0.05877 D3 -1.11144 -0.00000 0.00539 -0.00002 0.00537 -1.10607 D4 2.02998 -0.00000 0.00525 -0.00002 0.00523 2.03521 D5 0.96899 -0.00000 0.00544 -0.00003 0.00542 0.97440 D6 -2.17277 -0.00000 0.00530 -0.00003 0.00528 -2.16750 D7 3.03550 0.00000 0.01054 0.00001 0.01055 3.04604 D8 0.87903 0.00000 0.01120 0.00003 0.01123 0.89026 D9 -1.10724 0.00000 0.01127 0.00000 0.01127 -1.09597 D10 -0.10596 0.00000 0.01065 0.00001 0.01066 -0.09530 D11 -2.26243 0.00000 0.01132 0.00003 0.01135 -2.25108 D12 2.03449 0.00000 0.01139 -0.00000 0.01139 2.04588 D13 -1.56478 0.00000 0.00162 -0.00003 0.00159 -1.56319 D14 1.54905 0.00000 0.00159 0.00001 0.00160 1.55065 D15 0.56831 0.00000 0.00059 0.00001 0.00060 0.56891 D16 -2.60104 0.00000 0.00056 0.00005 0.00062 -2.60042 D17 2.60711 0.00000 0.00056 -0.00003 0.00053 2.60763 D18 -0.56224 0.00000 0.00053 0.00001 0.00054 -0.56170 D19 3.12098 -0.00000 0.00003 0.00002 0.00005 3.12103 D20 -0.02267 -0.00000 0.00016 0.00005 0.00020 -0.02247 D21 0.00823 0.00000 0.00005 -0.00002 0.00004 0.00827 D22 -3.13542 0.00000 0.00018 0.00001 0.00019 -3.13524 D23 -3.12095 0.00000 -0.00002 -0.00002 -0.00004 -3.12100 D24 0.02011 0.00000 0.00009 -0.00000 0.00008 0.02019 D25 -0.00823 -0.00000 -0.00005 0.00002 -0.00003 -0.00826 D26 3.13283 -0.00000 0.00007 0.00004 0.00010 3.13293 D27 -0.00443 -0.00000 -0.00002 0.00001 -0.00001 -0.00444 D28 3.13587 -0.00000 0.00006 0.00000 0.00006 3.13593 D29 3.13921 -0.00000 -0.00015 -0.00002 -0.00016 3.13904 D30 -0.00368 -0.00000 -0.00007 -0.00002 -0.00009 -0.00377 D31 0.00094 -0.00000 -0.00002 0.00001 -0.00002 0.00092 D32 3.14081 -0.00000 0.00001 0.00000 0.00001 3.14082 D33 -3.13935 -0.00000 -0.00010 0.00001 -0.00009 -3.13944 D34 0.00052 -0.00000 -0.00007 0.00001 -0.00006 0.00045 D35 -0.00094 0.00000 0.00003 -0.00001 0.00003 -0.00091 D36 3.14044 0.00000 -0.00004 -0.00000 -0.00004 3.14040 D37 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D38 0.00057 -0.00000 -0.00007 0.00000 -0.00006 0.00051 D39 0.00442 0.00000 0.00000 -0.00001 -0.00000 0.00442 D40 -3.13664 0.00000 -0.00011 -0.00002 -0.00013 -3.13677 D41 -3.13695 0.00000 0.00007 -0.00001 0.00006 -3.13689 D42 0.00516 0.00000 -0.00004 -0.00003 -0.00007 0.00510 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.031664 0.001800 NO RMS Displacement 0.006934 0.001200 NO Predicted change in Energy=-4.106939D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104474 0.213708 0.031421 2 6 0 0.386625 0.568601 1.447693 3 7 0 1.431205 -0.497118 2.141758 4 6 0 1.859229 -0.143549 3.504844 5 6 0 2.986876 0.647264 3.664483 6 6 0 3.371933 0.998492 4.952643 7 6 0 2.629263 0.563052 6.046053 8 6 0 1.498518 -0.226387 5.860821 9 6 0 1.101587 -0.585407 4.578223 10 1 0 0.218271 -1.196880 4.429620 11 1 0 0.923134 -0.564781 6.712570 12 1 0 2.934221 0.839055 7.047340 13 1 0 4.252144 1.610735 5.099145 14 1 0 3.561962 0.986805 2.809790 15 1 0 2.243465 -0.587605 1.525052 16 1 0 0.972155 -1.412734 2.142082 17 8 0 0.015278 1.436271 2.134542 18 1 0 -0.633112 0.908836 -0.364383 19 1 0 1.021235 0.277810 -0.562400 20 1 0 -0.272700 -0.809779 -0.044009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487073 0.000000 3 N 2.592105 1.645791 0.000000 4 C 3.907872 2.628229 1.471808 0.000000 5 C 4.657827 3.417843 2.459352 1.386528 0.000000 6 C 5.959077 4.624018 3.728853 2.385090 1.389599 7 C 6.532411 5.116089 4.219339 2.747723 2.409741 8 C 6.009904 4.619958 3.729511 2.384869 2.793274 9 C 4.722947 3.412202 2.460245 1.386146 2.430785 10 H 4.620266 3.469460 2.682384 2.158114 3.413426 11 H 6.775987 5.412146 4.599461 3.367969 3.875425 12 H 7.590892 6.157875 5.301806 3.830195 3.388698 13 H 6.696020 5.418614 4.598573 3.368286 2.141830 14 H 4.502359 3.480369 2.681123 2.158727 1.084672 15 H 2.729161 2.188756 1.023856 2.065042 2.579676 16 H 2.802333 2.179612 1.024246 2.062729 3.258895 17 O 2.434282 1.167266 2.396433 2.788138 3.434188 18 H 1.088071 2.106952 3.538200 4.721250 5.422591 19 H 1.094159 2.127854 2.842720 4.173997 4.676193 20 H 1.093378 2.135373 2.789019 4.193249 5.147885 6 7 8 9 10 6 C 0.000000 7 C 1.391658 0.000000 8 C 2.415533 1.391442 0.000000 9 C 2.793457 2.409830 1.389787 0.000000 10 H 3.877989 3.394570 2.151564 1.084540 0.000000 11 H 3.396731 2.151076 1.082152 2.141894 2.471486 12 H 2.145872 1.082475 2.145749 3.388832 4.286476 13 H 1.082162 2.151282 3.396708 3.875618 4.960151 14 H 2.151294 3.394539 3.877941 3.413599 4.309594 15 H 3.941766 4.681058 4.414104 3.259715 3.592929 16 H 4.412731 4.678753 3.938717 2.576044 2.418214 17 O 4.404597 4.784909 4.341612 3.352436 3.498868 18 H 6.657266 7.201136 6.677256 5.447137 5.304843 19 H 6.038283 6.807259 6.460633 5.213215 5.266851 20 H 6.443579 6.884396 6.192299 4.827425 4.517106 11 12 13 14 15 11 H 0.000000 12 H 2.475337 0.000000 13 H 4.291656 2.475454 0.000000 14 H 4.960093 4.286341 2.471192 0.000000 15 H 5.352956 5.745273 4.652057 2.422344 0.000000 16 H 4.648740 5.742979 5.352001 3.593149 1.636396 17 O 5.078066 5.745649 5.174007 3.638262 3.071216 18 H 7.394371 8.225836 7.362645 5.261188 3.752866 19 H 7.324259 7.866553 6.653462 4.281312 2.569095 20 H 6.865960 7.955515 7.265338 5.106516 2.973617 16 17 18 19 20 16 H 0.000000 17 O 3.005412 0.000000 18 H 3.774777 2.635000 0.000000 19 H 3.189760 3.102817 1.781647 0.000000 20 H 2.586931 3.142253 1.784986 1.768006 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 -3.554598 -0.094774 0.121539 2 6 0 -2.153265 0.054799 -0.353096 3 7 0 -1.079812 -0.041595 0.890703 4 6 0 0.335571 -0.029290 0.487269 5 6 0 0.960227 -1.236400 0.213138 6 6 0 2.289519 -1.216832 -0.191322 7 6 0 2.962355 -0.005302 -0.318592 8 6 0 2.313225 1.193965 -0.042006 9 6 0 0.983908 1.189617 0.363463 10 1 0 0.473287 2.122613 0.575625 11 1 0 2.838694 2.134826 -0.140579 12 1 0 3.998021 0.003993 -0.633332 13 1 0 2.796916 -2.148471 -0.405036 14 1 0 0.431968 -2.178659 0.311136 15 1 0 -1.291534 -0.890044 1.423233 16 1 0 -1.274785 0.743462 1.518995 17 8 0 -1.690496 0.222274 -1.411542 18 1 0 -4.227259 0.035084 -0.723779 19 1 0 -3.701146 -1.088834 0.554611 20 1 0 -3.783168 0.644317 0.894181 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3516472 0.7588484 0.7213096 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 497.8641296855 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= 2.60D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999987 0.005077 0.000037 -0.000077 Ang= 0.58 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) = -440.726040389 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000709 0.000000078 0.000000569 2 6 -0.000000348 0.000000852 0.000000801 3 7 -0.000000221 -0.000000343 -0.000000191 4 6 0.000000478 0.000000207 -0.000000545 5 6 -0.000000271 0.000000033 0.000000297 6 6 0.000000155 0.000000046 -0.000000120 7 6 -0.000000414 -0.000000839 -0.000000074 8 6 0.000000292 -0.000000617 0.000000420 9 6 0.000000264 -0.000000614 -0.000000562 10 1 0.000000293 -0.000000308 -0.000000124 11 1 0.000000320 -0.000000980 -0.000000164 12 1 0.000000175 -0.000000719 0.000000109 13 1 -0.000000213 -0.000000112 0.000000345 14 1 -0.000000138 0.000000406 -0.000000017 15 1 -0.000000099 0.000000459 -0.000000169 16 1 0.000000471 0.000000213 -0.000000526 17 8 -0.000000322 0.000000056 0.000000209 18 1 0.000000125 0.000000526 -0.000000062 19 1 0.000000041 0.000001005 -0.000000136 20 1 0.000000120 0.000000649 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001005 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001197 RMS 0.000000202 Search for a local minimum. Step number 25 out of a maximum of 105 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 24 25 DE= 1.38D-07 DEPred=-4.11D-08 R=-3.35D+00 Trust test=-3.35D+00 RLast= 3.01D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 1 0 1 1 1 0 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00006 0.00093 0.00149 0.01517 0.02153 Eigenvalues --- 0.02184 0.02209 0.02213 0.02221 0.02237 Eigenvalues --- 0.02249 0.02360 0.02648 0.04124 0.04804 Eigenvalues --- 0.06872 0.07118 0.07435 0.09326 0.12766 Eigenvalues --- 0.14185 0.15717 0.15976 0.16003 0.16009 Eigenvalues --- 0.16032 0.16059 0.16097 0.17957 0.21863 Eigenvalues --- 0.22082 0.22742 0.24349 0.25519 0.26817 Eigenvalues --- 0.29730 0.33191 0.34097 0.34387 0.35112 Eigenvalues --- 0.35349 0.35617 0.35670 0.35704 0.36225 Eigenvalues --- 0.41098 0.41520 0.42727 0.43439 0.43744 Eigenvalues --- 0.46935 0.47404 0.48272 1.17191 Eigenvalue 1 is 6.22D-05 Eigenvector: D9 D12 D8 D11 D7 1 -0.35857 -0.35853 -0.35748 -0.35744 -0.33220 D10 D6 D5 D4 D3 1 -0.33216 -0.21709 -0.21703 -0.21636 -0.21630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.77390683D-11. 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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39001 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.60999 Iteration 1 RMS(Cart)= 0.00710866 RMS(Int)= 0.00003295 Iteration 2 RMS(Cart)= 0.00004118 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81016 -0.00000 -0.00008 0.00005 -0.00003 2.81013 R2 2.05616 -0.00000 0.00002 -0.00001 0.00000 2.05616 R3 2.06766 0.00000 0.00018 -0.00011 0.00007 2.06773 R4 2.06618 -0.00000 -0.00014 0.00009 -0.00005 2.06613 R5 3.11009 0.00000 -0.00025 0.00022 -0.00003 3.11006 R6 2.20581 -0.00000 0.00004 -0.00004 0.00000 2.20582 R7 2.78131 -0.00000 0.00018 -0.00016 0.00003 2.78134 R8 1.93481 -0.00000 -0.00013 0.00008 -0.00005 1.93476 R9 1.93554 -0.00000 0.00011 -0.00007 0.00005 1.93559 R10 2.62016 -0.00000 0.00004 0.00001 0.00005 2.62021 R11 2.61944 0.00000 -0.00005 0.00003 -0.00003 2.61941 R12 2.62596 -0.00000 0.00003 -0.00005 -0.00002 2.62594 R13 2.04973 0.00000 0.00002 -0.00001 0.00001 2.04975 R14 2.62985 0.00000 -0.00002 0.00004 0.00002 2.62987 R15 2.04499 -0.00000 0.00000 -0.00000 0.00000 2.04499 R16 2.62944 -0.00000 0.00001 -0.00003 -0.00002 2.62943 R17 2.04558 0.00000 -0.00000 0.00000 0.00000 2.04558 R18 2.62632 0.00000 -0.00001 0.00002 0.00002 2.62634 R19 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 R20 2.04948 -0.00000 -0.00006 0.00003 -0.00003 2.04946 A1 1.89927 0.00000 0.00010 -0.00004 0.00006 1.89933 A2 1.92189 -0.00000 -0.00149 0.00096 -0.00054 1.92135 A3 1.93323 -0.00000 0.00122 -0.00081 0.00041 1.93364 A4 1.91041 -0.00000 -0.00066 0.00041 -0.00025 1.91016 A5 1.91674 0.00000 0.00075 -0.00047 0.00028 1.91702 A6 1.88224 0.00000 0.00006 -0.00003 0.00003 1.88227 A7 1.94715 -0.00000 0.00012 -0.00013 -0.00000 1.94715 A8 2.31508 0.00000 -0.00002 0.00003 0.00001 2.31509 A9 2.02096 0.00000 -0.00010 0.00010 -0.00001 2.02095 A10 2.00379 -0.00000 -0.00016 0.00017 0.00002 2.00381 A11 1.88256 -0.00000 0.00210 -0.00144 0.00066 1.88322 A12 1.86977 0.00000 -0.00199 0.00125 -0.00075 1.86902 A13 1.92662 -0.00000 0.00037 -0.00023 0.00014 1.92676 A14 1.92282 0.00000 -0.00051 0.00036 -0.00015 1.92267 A15 1.85120 -0.00000 0.00019 -0.00013 0.00006 1.85126 A16 2.07164 0.00000 -0.00030 0.00019 -0.00011 2.07153 A17 2.07331 -0.00000 0.00022 -0.00011 0.00011 2.07342 A18 2.13789 -0.00000 0.00008 -0.00008 0.00000 2.13789 A19 2.06718 -0.00000 -0.00003 0.00004 0.00001 2.06719 A20 2.11650 -0.00000 0.00012 -0.00010 0.00001 2.11651 A21 2.09950 0.00000 -0.00008 0.00006 -0.00002 2.09948 A22 2.09598 -0.00000 -0.00002 0.00001 -0.00001 2.09597 A23 2.08735 0.00000 -0.00005 0.00006 0.00001 2.08735 A24 2.09986 -0.00000 0.00008 -0.00007 0.00000 2.09986 A25 2.10203 0.00000 0.00001 -0.00001 0.00000 2.10204 A26 2.09052 -0.00000 0.00006 -0.00007 -0.00001 2.09051 A27 2.09063 0.00000 -0.00006 0.00007 0.00001 2.09064 A28 2.09614 -0.00000 0.00005 -0.00003 0.00002 2.09616 A29 2.09985 0.00000 -0.00006 0.00006 -0.00000 2.09985 A30 2.08719 0.00000 0.00001 -0.00003 -0.00002 2.08717 A31 2.06711 0.00000 -0.00008 0.00006 -0.00001 2.06709 A32 2.11623 0.00000 -0.00007 0.00005 -0.00002 2.11621 A33 2.09985 -0.00000 0.00014 -0.00011 0.00003 2.09988 D1 3.08313 0.00000 -0.01469 0.00959 -0.00510 3.07804 D2 -0.05877 0.00000 -0.01443 0.00947 -0.00496 -0.06373 D3 -1.10607 0.00000 -0.01634 0.01065 -0.00570 -1.11177 D4 2.03521 -0.00000 -0.01608 0.01052 -0.00556 2.02965 D5 0.97440 -0.00000 -0.01645 0.01071 -0.00574 0.96866 D6 -2.16750 -0.00000 -0.01619 0.01059 -0.00561 -2.17310 D7 3.04604 -0.00000 -0.02805 0.01733 -0.01072 3.03532 D8 0.89026 -0.00000 -0.03004 0.01861 -0.01143 0.87883 D9 -1.09597 0.00000 -0.03029 0.01883 -0.01146 -1.10743 D10 -0.09530 -0.00000 -0.02826 0.01743 -0.01083 -0.10613 D11 -2.25108 0.00000 -0.03025 0.01871 -0.01154 -2.26262 D12 2.04588 0.00000 -0.03050 0.01894 -0.01157 2.03431 D13 -1.56319 0.00000 -0.00329 0.00154 -0.00175 -1.56494 D14 1.55065 0.00000 -0.00351 0.00176 -0.00175 1.54890 D15 0.56891 0.00000 -0.00034 -0.00041 -0.00075 0.56817 D16 -2.60042 0.00000 -0.00056 -0.00019 -0.00075 -2.60117 D17 2.60763 -0.00000 -0.00018 -0.00049 -0.00067 2.60696 D18 -0.56170 -0.00000 -0.00041 -0.00027 -0.00068 -0.56238 D19 3.12103 -0.00000 -0.00023 0.00019 -0.00003 3.12100 D20 -0.02247 -0.00000 -0.00066 0.00045 -0.00020 -0.02267 D21 0.00827 0.00000 0.00000 -0.00003 -0.00003 0.00824 D22 -3.13524 0.00000 -0.00043 0.00023 -0.00020 -3.13544 D23 -3.12100 -0.00000 0.00025 -0.00022 0.00003 -3.12097 D24 0.02019 -0.00000 -0.00003 -0.00007 -0.00010 0.02009 D25 -0.00826 -0.00000 0.00001 0.00001 0.00002 -0.00823 D26 3.13293 -0.00000 -0.00027 0.00016 -0.00011 3.13282 D27 -0.00444 0.00000 -0.00003 0.00004 0.00001 -0.00443 D28 3.13593 -0.00000 -0.00021 0.00015 -0.00006 3.13587 D29 3.13904 0.00000 0.00039 -0.00022 0.00018 3.13922 D30 -0.00377 -0.00000 0.00022 -0.00011 0.00011 -0.00366 D31 0.00092 -0.00000 0.00005 -0.00004 0.00002 0.00094 D32 3.14082 -0.00000 0.00000 -0.00001 -0.00001 3.14081 D33 -3.13944 0.00000 0.00023 -0.00014 0.00009 -3.13935 D34 0.00045 -0.00000 0.00018 -0.00012 0.00006 0.00052 D35 -0.00091 -0.00000 -0.00004 0.00002 -0.00002 -0.00094 D36 3.14040 0.00000 0.00010 -0.00006 0.00004 3.14044 D37 -3.14081 0.00000 0.00001 -0.00001 -0.00000 -3.14081 D38 0.00051 0.00000 0.00014 -0.00008 0.00006 0.00057 D39 0.00442 0.00000 0.00001 -0.00000 0.00001 0.00443 D40 -3.13677 0.00000 0.00029 -0.00015 0.00014 -3.13664 D41 -3.13689 0.00000 -0.00013 0.00007 -0.00006 -3.13695 D42 0.00510 0.00000 0.00015 -0.00007 0.00007 0.00517 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.032723 0.001800 NO RMS Displacement 0.007109 0.001200 NO Predicted change in Energy=-4.292126D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4871 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.6458 -DE/DX = 0.0 ! ! R6 R(2,17) 1.1673 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4718 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0239 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0242 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3865 -DE/DX = 0.0 ! ! R11 R(4,9) 1.3861 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3896 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0847 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3917 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0822 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3914 -DE/DX = 0.0 ! ! R17 R(7,12) 1.0825 -DE/DX = 0.0 ! ! R18 R(8,9) 1.3898 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0822 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.8203 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.1162 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.766 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.4586 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.8212 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.8443 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5634 -DE/DX = 0.0 ! ! A8 A(1,2,17) 132.6444 -DE/DX = 0.0 ! ! A9 A(3,2,17) 115.7922 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.8088 -DE/DX = 0.0 ! ! A11 A(2,3,15) 107.8628 -DE/DX = 0.0 ! ! A12 A(2,3,16) 107.1298 -DE/DX = 0.0 ! ! A13 A(4,3,15) 110.387 -DE/DX = 0.0 ! ! A14 A(4,3,16) 110.1692 -DE/DX = 0.0 ! ! A15 A(15,3,16) 106.066 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.696 -DE/DX = 0.0 ! ! A17 A(3,4,9) 118.7919 -DE/DX = 0.0 ! ! A18 A(5,4,9) 122.4921 -DE/DX = 0.0 ! ! A19 A(4,5,6) 118.4409 -DE/DX = 0.0 ! ! A20 A(4,5,14) 121.2664 -DE/DX = 0.0 ! ! A21 A(6,5,14) 120.2926 -DE/DX = 0.0 ! ! A22 A(5,6,7) 120.0909 -DE/DX = 0.0 ! ! A23 A(5,6,13) 119.5961 -DE/DX = 0.0 ! ! A24 A(7,6,13) 120.313 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.4377 -DE/DX = 0.0 ! ! A26 A(6,7,12) 119.7778 -DE/DX = 0.0 ! ! A27 A(8,7,12) 119.7844 -DE/DX = 0.0 ! ! A28 A(7,8,9) 120.1002 -DE/DX = 0.0 ! ! A29 A(7,8,11) 120.3127 -DE/DX = 0.0 ! ! A30 A(9,8,11) 119.5871 -DE/DX = 0.0 ! ! A31 A(4,9,8) 118.4365 -DE/DX = 0.0 ! ! A32 A(4,9,10) 121.2511 -DE/DX = 0.0 ! ! A33 A(8,9,10) 120.3124 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 176.6506 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) -3.3671 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -63.3733 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 116.609 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 55.8292 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -124.1885 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 174.5254 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 51.0082 -DE/DX = 0.0 ! ! D9 D(1,2,3,16) -62.7943 -DE/DX = 0.0 ! ! D10 D(17,2,3,4) -5.4601 -DE/DX = 0.0 ! ! D11 D(17,2,3,15) -128.9773 -DE/DX = 0.0 ! ! D12 D(17,2,3,16) 117.2202 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -89.5644 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 88.846 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 32.5964 -DE/DX = 0.0 ! ! D16 D(15,3,4,9) -148.9932 -DE/DX = 0.0 ! ! D17 D(16,3,4,5) 149.4065 -DE/DX = 0.0 ! ! D18 D(16,3,4,9) -32.1831 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 178.8221 -DE/DX = 0.0 ! ! D20 D(3,4,5,14) -1.2874 -DE/DX = 0.0 ! ! D21 D(9,4,5,6) 0.4737 -DE/DX = 0.0 ! ! D22 D(9,4,5,14) -179.6358 -DE/DX = 0.0 ! ! D23 D(3,4,9,8) -178.8199 -DE/DX = 0.0 ! ! D24 D(3,4,9,10) 1.1569 -DE/DX = 0.0 ! ! D25 D(5,4,9,8) -0.4731 -DE/DX = 0.0 ! ! D26 D(5,4,9,10) 179.5038 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.2544 -DE/DX = 0.0 ! ! D28 D(4,5,6,13) 179.6757 -DE/DX = 0.0 ! ! D29 D(14,5,6,7) 179.854 -DE/DX = 0.0 ! ! D30 D(14,5,6,13) -0.2159 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.0529 -DE/DX = 0.0 ! ! D32 D(5,6,7,12) 179.9556 -DE/DX = 0.0 ! ! D33 D(13,6,7,8) -179.8767 -DE/DX = 0.0 ! ! D34 D(13,6,7,12) 0.026 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) -0.0523 -DE/DX = 0.0 ! ! D36 D(6,7,8,11) 179.9317 -DE/DX = 0.0 ! ! D37 D(12,7,8,9) -179.955 -DE/DX = 0.0 ! ! D38 D(12,7,8,11) 0.029 -DE/DX = 0.0 ! ! D39 D(7,8,9,4) 0.2533 -DE/DX = 0.0 ! ! D40 D(7,8,9,10) -179.7238 -DE/DX = 0.0 ! ! D41 D(11,8,9,4) -179.7308 -DE/DX = 0.0 ! ! D42 D(11,8,9,10) 0.2921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104474 0.213708 0.031421 2 6 0 0.386625 0.568601 1.447693 3 7 0 1.431205 -0.497118 2.141758 4 6 0 1.859229 -0.143549 3.504844 5 6 0 2.986876 0.647264 3.664483 6 6 0 3.371933 0.998492 4.952643 7 6 0 2.629263 0.563052 6.046053 8 6 0 1.498518 -0.226387 5.860821 9 6 0 1.101587 -0.585407 4.578223 10 1 0 0.218271 -1.196880 4.429620 11 1 0 0.923134 -0.564781 6.712570 12 1 0 2.934221 0.839055 7.047340 13 1 0 4.252144 1.610735 5.099145 14 1 0 3.561962 0.986805 2.809790 15 1 0 2.243465 -0.587605 1.525052 16 1 0 0.972155 -1.412734 2.142082 17 8 0 0.015278 1.436271 2.134542 18 1 0 -0.633112 0.908836 -0.364383 19 1 0 1.021235 0.277810 -0.562400 20 1 0 -0.272700 -0.809779 -0.044009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487073 0.000000 3 N 2.592105 1.645791 0.000000 4 C 3.907872 2.628229 1.471808 0.000000 5 C 4.657827 3.417843 2.459352 1.386528 0.000000 6 C 5.959077 4.624018 3.728853 2.385090 1.389599 7 C 6.532411 5.116089 4.219339 2.747723 2.409741 8 C 6.009904 4.619958 3.729511 2.384869 2.793274 9 C 4.722947 3.412202 2.460245 1.386146 2.430785 10 H 4.620266 3.469460 2.682384 2.158114 3.413426 11 H 6.775987 5.412146 4.599461 3.367969 3.875425 12 H 7.590892 6.157875 5.301806 3.830195 3.388698 13 H 6.696020 5.418614 4.598573 3.368286 2.141830 14 H 4.502359 3.480369 2.681123 2.158727 1.084672 15 H 2.729161 2.188756 1.023856 2.065042 2.579676 16 H 2.802333 2.179612 1.024246 2.062729 3.258895 17 O 2.434282 1.167266 2.396433 2.788138 3.434188 18 H 1.088071 2.106952 3.538200 4.721250 5.422591 19 H 1.094159 2.127854 2.842720 4.173997 4.676193 20 H 1.093378 2.135373 2.789019 4.193249 5.147885 6 7 8 9 10 6 C 0.000000 7 C 1.391658 0.000000 8 C 2.415533 1.391442 0.000000 9 C 2.793457 2.409830 1.389787 0.000000 10 H 3.877989 3.394570 2.151564 1.084540 0.000000 11 H 3.396731 2.151076 1.082152 2.141894 2.471486 12 H 2.145872 1.082475 2.145749 3.388832 4.286476 13 H 1.082162 2.151282 3.396708 3.875618 4.960151 14 H 2.151294 3.394539 3.877941 3.413599 4.309594 15 H 3.941766 4.681058 4.414104 3.259715 3.592929 16 H 4.412731 4.678753 3.938717 2.576044 2.418214 17 O 4.404597 4.784909 4.341612 3.352436 3.498868 18 H 6.657266 7.201136 6.677256 5.447137 5.304843 19 H 6.038283 6.807259 6.460633 5.213215 5.266851 20 H 6.443579 6.884396 6.192299 4.827425 4.517106 11 12 13 14 15 11 H 0.000000 12 H 2.475337 0.000000 13 H 4.291656 2.475454 0.000000 14 H 4.960093 4.286341 2.471192 0.000000 15 H 5.352956 5.745273 4.652057 2.422344 0.000000 16 H 4.648740 5.742979 5.352001 3.593149 1.636396 17 O 5.078066 5.745649 5.174007 3.638262 3.071216 18 H 7.394371 8.225836 7.362645 5.261188 3.752866 19 H 7.324259 7.866553 6.653462 4.281312 2.569095 20 H 6.865960 7.955515 7.265338 5.106516 2.973617 16 17 18 19 20 16 H 0.000000 17 O 3.005412 0.000000 18 H 3.774777 2.635000 0.000000 19 H 3.189760 3.102817 1.781647 0.000000 20 H 2.586931 3.142253 1.784986 1.768006 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 -3.554598 -0.094774 0.121539 2 6 0 -2.153265 0.054799 -0.353096 3 7 0 -1.079812 -0.041595 0.890703 4 6 0 0.335571 -0.029290 0.487269 5 6 0 0.960227 -1.236400 0.213138 6 6 0 2.289519 -1.216832 -0.191322 7 6 0 2.962355 -0.005302 -0.318592 8 6 0 2.313225 1.193965 -0.042006 9 6 0 0.983908 1.189617 0.363463 10 1 0 0.473287 2.122613 0.575625 11 1 0 2.838694 2.134826 -0.140579 12 1 0 3.998021 0.003993 -0.633332 13 1 0 2.796916 -2.148471 -0.405036 14 1 0 0.431968 -2.178659 0.311136 15 1 0 -1.291534 -0.890044 1.423233 16 1 0 -1.274785 0.743462 1.518995 17 8 0 -1.690496 0.222274 -1.411542 18 1 0 -4.227259 0.035084 -0.723779 19 1 0 -3.701146 -1.088834 0.554611 20 1 0 -3.783168 0.644317 0.894181 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3516472 0.7588484 0.7213096 ********************************************************************** 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 -- -19.34413 -14.61196 -10.50361 -10.38803 -10.37161 Alpha occ. eigenvalues -- -10.33846 -10.33818 -10.32414 -10.32395 -10.32013 Alpha occ. eigenvalues -- -1.29453 -1.17385 -1.01677 -0.95696 -0.91157 Alpha occ. eigenvalues -- -0.90345 -0.79652 -0.78417 -0.77466 -0.73494 Alpha occ. eigenvalues -- -0.70901 -0.69388 -0.65439 -0.64453 -0.64079 Alpha occ. eigenvalues -- -0.60855 -0.59901 -0.58815 -0.58297 -0.57712 Alpha occ. eigenvalues -- -0.52903 -0.51483 -0.50567 -0.49635 -0.41379 Alpha occ. eigenvalues -- -0.41207 Alpha virt. eigenvalues -- -0.22419 -0.18339 -0.17680 -0.16876 -0.12848 Alpha virt. eigenvalues -- -0.11497 -0.11035 -0.09959 -0.08765 -0.07620 Alpha virt. eigenvalues -- -0.07188 -0.06615 -0.06514 -0.06029 -0.05384 Alpha virt. eigenvalues -- -0.04786 -0.03843 -0.02874 -0.02711 -0.02275 Alpha virt. eigenvalues -- -0.01995 -0.01065 -0.00219 0.00471 0.00850 Alpha virt. eigenvalues -- 0.01552 0.01924 0.02143 0.03682 0.03965 Alpha virt. eigenvalues -- 0.05149 0.05178 0.05862 0.06291 0.06860 Alpha virt. eigenvalues -- 0.07306 0.07664 0.07994 0.08448 0.08765 Alpha virt. eigenvalues -- 0.09256 0.09371 0.10301 0.11145 0.11810 Alpha virt. eigenvalues -- 0.11876 0.12040 0.13290 0.13981 0.14220 Alpha virt. eigenvalues -- 0.15407 0.16376 0.16595 0.17910 0.18332 Alpha virt. eigenvalues -- 0.18746 0.19870 0.20272 0.20713 0.22070 Alpha virt. eigenvalues -- 0.25723 0.26020 0.28744 0.29361 0.30394 Alpha virt. eigenvalues -- 0.30938 0.33605 0.35534 0.36660 0.36874 Alpha virt. eigenvalues -- 0.38177 0.38317 0.39193 0.39516 0.40262 Alpha virt. eigenvalues -- 0.41473 0.41790 0.42390 0.43540 0.44872 Alpha virt. eigenvalues -- 0.45478 0.46637 0.47357 0.48883 0.49787 Alpha virt. eigenvalues -- 0.50475 0.51144 0.51826 0.51981 0.52684 Alpha virt. eigenvalues -- 0.53389 0.54376 0.55131 0.55907 0.56588 Alpha virt. eigenvalues -- 0.58043 0.59438 0.60542 0.61553 0.61789 Alpha virt. eigenvalues -- 0.63185 0.63625 0.64736 0.65729 0.67838 Alpha virt. eigenvalues -- 0.68018 0.68200 0.68880 0.69136 0.70845 Alpha virt. eigenvalues -- 0.70994 0.72153 0.76257 0.79427 0.81742 Alpha virt. eigenvalues -- 0.82013 0.85404 0.86560 0.89589 0.90113 Alpha virt. eigenvalues -- 0.92267 0.94021 0.95769 0.97587 0.98582 Alpha virt. eigenvalues -- 0.99369 1.02845 1.04183 1.06066 1.09304 Alpha virt. eigenvalues -- 1.09550 1.10113 1.12173 1.13697 1.14490 Alpha virt. eigenvalues -- 1.17203 1.17763 1.19694 1.20579 1.20985 Alpha virt. eigenvalues -- 1.22135 1.24642 1.26270 1.28337 1.29949 Alpha virt. eigenvalues -- 1.31467 1.35586 1.36996 1.37903 1.40915 Alpha virt. eigenvalues -- 1.41194 1.42632 1.43556 1.45436 1.48439 Alpha virt. eigenvalues -- 1.48946 1.52797 1.54475 1.57264 1.58769 Alpha virt. eigenvalues -- 1.59313 1.63223 1.64533 1.67548 1.72358 Alpha virt. eigenvalues -- 1.75530 1.77076 1.80294 1.80848 1.82829 Alpha virt. eigenvalues -- 1.85015 1.90355 1.92464 1.99716 2.04768 Alpha virt. eigenvalues -- 2.04905 2.05967 2.11002 2.13959 2.15669 Alpha virt. eigenvalues -- 2.19315 2.19613 2.20701 2.22234 2.29927 Alpha virt. eigenvalues -- 2.32269 2.33560 2.42894 2.44715 2.45981 Alpha virt. eigenvalues -- 2.47413 2.50665 2.52256 2.52843 2.53547 Alpha virt. eigenvalues -- 2.54737 2.60921 2.61142 2.63692 2.64128 Alpha virt. eigenvalues -- 2.64425 2.68198 2.69658 2.69855 2.72927 Alpha virt. eigenvalues -- 2.73081 2.77594 2.81904 2.84047 2.86971 Alpha virt. eigenvalues -- 2.90133 2.93786 2.94970 2.97104 2.99393 Alpha virt. eigenvalues -- 3.02586 3.04347 3.04604 3.05465 3.11287 Alpha virt. eigenvalues -- 3.11858 3.13783 3.14307 3.14882 3.17825 Alpha virt. eigenvalues -- 3.18121 3.18981 3.23622 3.24171 3.25552 Alpha virt. eigenvalues -- 3.27777 3.29123 3.30177 3.32449 3.32947 Alpha virt. eigenvalues -- 3.33198 3.38473 3.41985 3.42309 3.42898 Alpha virt. eigenvalues -- 3.45404 3.46686 3.48136 3.49612 3.50914 Alpha virt. eigenvalues -- 3.58860 3.60176 3.61588 3.62550 3.68622 Alpha virt. eigenvalues -- 3.69910 3.73034 3.75444 3.75692 3.78731 Alpha virt. eigenvalues -- 3.80147 3.80805 3.87562 3.94233 4.01188 Alpha virt. eigenvalues -- 4.07841 4.13072 4.19943 4.34252 4.36952 Alpha virt. eigenvalues -- 4.47290 4.59865 4.60459 4.67348 4.87143 Alpha virt. eigenvalues -- 4.89398 4.90055 4.92730 5.03345 5.05820 Alpha virt. eigenvalues -- 5.15469 5.18447 5.25247 5.86507 6.62367 Alpha virt. eigenvalues -- 6.66259 6.86600 7.02808 7.05311 23.47156 Alpha virt. eigenvalues -- 23.79683 23.82294 23.85254 23.88716 23.93040 Alpha virt. eigenvalues -- 23.94340 23.99575 35.44798 49.81111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.357870 -0.012408 -0.052014 -0.070933 0.022830 -0.003426 2 C -0.012408 5.247152 0.111464 -0.166472 0.056401 -0.051043 3 N -0.052014 0.111464 6.831352 -0.441836 0.119407 0.022780 4 C -0.070933 -0.166472 -0.441836 8.255627 -0.939279 0.106141 5 C 0.022830 0.056401 0.119407 -0.939279 7.146185 0.155127 6 C -0.003426 -0.051043 0.022780 0.106141 0.155127 5.318876 7 C 0.004826 0.021532 0.012501 -0.478373 0.217791 0.313831 8 C -0.009090 -0.040549 0.014897 0.124546 -0.363557 0.294680 9 C 0.006735 0.104307 0.108548 -0.854816 -0.608516 -0.395899 10 H 0.002675 -0.004526 0.005211 -0.151131 -0.042601 -0.002503 11 H -0.000096 -0.000261 -0.000960 0.036763 0.004899 0.020380 12 H -0.000011 0.000029 0.000323 -0.004172 0.030443 -0.078256 13 H -0.000113 -0.000230 -0.000949 0.037302 -0.080342 0.423907 14 H 0.001664 -0.003315 0.005296 -0.157560 0.533207 -0.014362 15 H 0.002147 -0.009626 0.333941 0.017802 -0.068724 0.000526 16 H -0.011851 0.002274 0.332134 0.020824 0.060149 -0.003920 17 O 0.066075 0.415283 -0.058177 0.129165 -0.049584 -0.005356 18 H 0.453197 -0.081573 0.001256 0.004227 -0.002216 -0.000009 19 H 0.387112 -0.026434 0.005790 -0.004829 0.017425 0.000252 20 H 0.364771 -0.009457 0.012977 -0.007343 -0.010643 -0.000293 7 8 9 10 11 12 1 C 0.004826 -0.009090 0.006735 0.002675 -0.000096 -0.000011 2 C 0.021532 -0.040549 0.104307 -0.004526 -0.000261 0.000029 3 N 0.012501 0.014897 0.108548 0.005211 -0.000960 0.000323 4 C -0.478373 0.124546 -0.854816 -0.151131 0.036763 -0.004172 5 C 0.217791 -0.363557 -0.608516 -0.042601 0.004899 0.030443 6 C 0.313831 0.294680 -0.395899 -0.002503 0.020380 -0.078256 7 C 5.029138 0.306675 0.260878 0.018665 -0.058347 0.445347 8 C 0.306675 5.281598 0.157243 -0.005247 0.425288 -0.077773 9 C 0.260878 0.157243 7.034153 0.524480 -0.081262 0.031398 10 H 0.018665 -0.005247 0.524480 0.546705 -0.004872 -0.000337 11 H -0.058347 0.425288 -0.081262 -0.004872 0.538458 -0.004725 12 H 0.445347 -0.077773 0.031398 -0.000337 -0.004725 0.536333 13 H -0.058476 0.019860 0.005410 0.000070 -0.000285 -0.004725 14 H 0.020421 -0.004325 -0.036473 -0.000238 0.000070 -0.000338 15 H 0.000158 0.000044 0.055769 0.000079 0.000026 -0.000008 16 H 0.001184 -0.003351 -0.065106 0.005250 -0.000032 -0.000008 17 O 0.004983 -0.013030 -0.052934 -0.001777 -0.000011 0.000011 18 H -0.000047 0.000081 -0.000593 0.000007 0.000000 -0.000000 19 H -0.000078 -0.000124 -0.013703 0.000010 -0.000000 0.000000 20 H 0.000084 -0.000306 0.016107 -0.000074 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000113 0.001664 0.002147 -0.011851 0.066075 0.453197 2 C -0.000230 -0.003315 -0.009626 0.002274 0.415283 -0.081573 3 N -0.000949 0.005296 0.333941 0.332134 -0.058177 0.001256 4 C 0.037302 -0.157560 0.017802 0.020824 0.129165 0.004227 5 C -0.080342 0.533207 -0.068724 0.060149 -0.049584 -0.002216 6 C 0.423907 -0.014362 0.000526 -0.003920 -0.005356 -0.000009 7 C -0.058476 0.020421 0.000158 0.001184 0.004983 -0.000047 8 C 0.019860 -0.004325 0.000044 -0.003351 -0.013030 0.000081 9 C 0.005410 -0.036473 0.055769 -0.065106 -0.052934 -0.000593 10 H 0.000070 -0.000238 0.000079 0.005250 -0.001777 0.000007 11 H -0.000285 0.000070 0.000026 -0.000032 -0.000011 0.000000 12 H -0.004725 -0.000338 -0.000008 -0.000008 0.000011 -0.000000 13 H 0.538742 -0.004881 -0.000037 0.000026 -0.000009 0.000000 14 H -0.004881 0.547856 0.004886 -0.000005 -0.000941 0.000007 15 H -0.000037 0.004886 0.390040 -0.028187 -0.002865 -0.000058 16 H 0.000026 -0.000005 -0.028187 0.386741 -0.004701 -0.000085 17 O -0.000009 -0.000941 -0.002865 -0.004701 7.797766 0.004778 18 H 0.000000 0.000007 -0.000058 -0.000085 0.004778 0.445285 19 H 0.000000 -0.000131 0.001100 0.000198 -0.001639 -0.014935 20 H 0.000000 0.000019 -0.000657 0.000123 -0.000220 -0.016085 19 20 1 C 0.387112 0.364771 2 C -0.026434 -0.009457 3 N 0.005790 0.012977 4 C -0.004829 -0.007343 5 C 0.017425 -0.010643 6 C 0.000252 -0.000293 7 C -0.000078 0.000084 8 C -0.000124 -0.000306 9 C -0.013703 0.016107 10 H 0.000010 -0.000074 11 H -0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H -0.000131 0.000019 15 H 0.001100 -0.000657 16 H 0.000198 0.000123 17 O -0.001639 -0.000220 18 H -0.014935 -0.016085 19 H 0.490413 -0.024417 20 H -0.024417 0.498881 Mulliken charges: 1 1 C -0.509961 2 C 0.447451 3 N -0.363939 4 C 0.544345 5 C -0.198401 6 C -0.101431 7 C -0.062690 8 C -0.107560 9 C -0.195727 10 H 0.110151 11 H 0.124967 12 H 0.126468 13 H 0.124730 14 H 0.109142 15 H 0.303644 16 H 0.308344 17 O -0.226819 18 H 0.206763 19 H 0.183990 20 H 0.176534 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057325 2 C 0.447451 3 N 0.248049 4 C 0.544345 5 C -0.089260 6 C 0.023299 7 C 0.063778 8 C 0.017407 9 C -0.085576 17 O -0.226819 Electronic spatial extent (au): = 1641.2947 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9071 Y= -0.4327 Z= 3.8404 Tot= 6.2462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1339 YY= -46.6594 ZZ= -56.5776 XY= 1.1022 XZ= -8.7580 YZ= 0.9474 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.9897 YY= -5.5358 ZZ= -15.4539 XY= 1.1022 XZ= -8.7580 YZ= 0.9474 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -56.8694 YYY= -0.6793 ZZZ= 8.2141 XYY= 1.3141 XXY= -1.5050 XXZ= -4.0167 XZZ= -16.1729 YZZ= 0.0516 YYZ= 3.3350 XYZ= 0.6919 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1184.4023 YYYY= -275.0655 ZZZZ= -190.1651 XXXY= 7.3562 XXXZ= -39.9604 YYYX= 3.2134 YYYZ= 1.4266 ZZZX= -13.8696 ZZZY= 0.1647 XXYY= -281.5222 XXZZ= -304.0763 YYZZ= -84.0958 XXYZ= 3.5015 YYXZ= -11.7910 ZZXY= -1.0561 N-N= 4.978641296855D+02 E-N=-2.009014938186D+03 KE= 4.389154443802D+02 B after Tr= -0.301470 -0.633333 0.148752 Rot= 0.998630 0.009391 -0.016202 -0.048858 Ang= 6.00 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 H,3,B15,4,A14,5,D13,0 O,2,B16,3,A15,4,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=1.48707264 B2=1.64579119 B3=1.47180813 B4=1.38652766 B5=1.38959895 B6=1.39165807 B7=1.39144203 B8=1.38614641 B9=1.08454036 B10=1.08215208 B11=1.0824747 B12=1.08216233 B13=1.08467182 B14=1.02385554 B15=1.02424613 B16=1.16726623 B17=1.08807064 B18=1.09415868 B19=1.09337764 A1=111.56338529 A2=114.80875806 A3=118.69597703 A4=118.44094932 A5=120.09086901 A6=120.43772835 A7=122.49205931 A8=121.25112029 A9=119.58705744 A10=119.77777272 A11=120.31298499 A12=120.29255174 A13=110.38703208 A14=110.16924717 A15=115.79220823 A16=108.82031642 A17=110.11617629 A18=110.76601245 D1=174.52538535 D2=-89.56442827 D3=178.82206609 D4=-0.2544112 D5=0.05289699 D6=0.47369407 D7=179.50379919 D8=-179.73084404 D9=179.95559599 D10=-179.87673581 D11=179.85397487 D12=32.59636601 D13=149.40645091 D14=-5.46014603 D15=176.65061212 D16=-63.3732534 D17=55.82917469 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\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) N-protonat ed acetanilide C1\\1,1\C,0.1044737702,0.213707814,0.0314214161\C,0.386 6252936,0.5686010384,1.4476934107\N,1.4312049429,-0.4971176196,2.14175 80608\C,1.8592285264,-0.1435491244,3.5048443813\C,2.9868758736,0.64726 43095,3.6644830754\C,3.3719330109,0.9984921689,4.9526427017\C,2.629263 3952,0.5630522963,6.0460530252\C,1.4985180201,-0.2263873481,5.86082106 31\C,1.1015865266,-0.5854074819,4.5782229988\H,0.2182711501,-1.1968801 102,4.4296196169\H,0.9231344479,-0.5647809804,6.7125702199\H,2.9342213 263,0.8390547343,7.0473395877\H,4.252143919,1.610734803,5.0991453586\H ,3.5619623386,0.9868045041,2.8097895787\H,2.2434649754,-0.5876054642,1 .5250524943\H,0.9721548408,-1.412733829,2.1420822225\O,0.0152779398,1. 4362710533,2.1345415326\H,-0.6331121352,0.9088360956,-0.364383375\H,1. 0212345206,0.2778098775,-0.5624000004\H,-0.2726997335,-0.809778933,-0. 0440086142\\Version=ES64L-G16RevC.01\State=1-A\HF=-440.7260404\RMSD=2. 479e-09\RMSF=4.182e-07\Dipole=-0.0666449,-1.2692604,-2.1032169\Quadrup ole=-5.072485,-9.4128427,14.4853276,5.3822486,6.0646518,3.4609038\PG=C 01 [X(C8H10N1O1)]\\@ The archive entry for this job was punched. DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 3 hours 13 minutes 29.6 seconds. Elapsed time: 0 days 0 hours 12 minutes 16.4 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon May 4 20:04:32 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-1704971/384849/Gau-7949.chk" --------------------------------------- C8H10ON(+1) N-protonated acetanilide C1 --------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1044737702,0.213707814,0.0314214161 C,0,0.3866252936,0.5686010384,1.4476934107 N,0,1.4312049429,-0.4971176196,2.1417580608 C,0,1.8592285264,-0.1435491244,3.5048443813 C,0,2.9868758736,0.6472643095,3.6644830754 C,0,3.3719330109,0.9984921689,4.9526427017 C,0,2.6292633952,0.5630522963,6.0460530252 C,0,1.4985180201,-0.2263873481,5.8608210631 C,0,1.1015865266,-0.5854074819,4.5782229988 H,0,0.2182711501,-1.1968801102,4.4296196169 H,0,0.9231344479,-0.5647809804,6.7125702199 H,0,2.9342213263,0.8390547343,7.0473395877 H,0,4.252143919,1.610734803,5.0991453586 H,0,3.5619623386,0.9868045041,2.8097895787 H,0,2.2434649754,-0.5876054642,1.5250524943 H,0,0.9721548408,-1.412733829,2.1420822225 O,0,0.0152779398,1.4362710533,2.1345415326 H,0,-0.6331121352,0.9088360956,-0.364383375 H,0,1.0212345206,0.2778098775,-0.5624000004 H,0,-0.2726997335,-0.809778933,-0.0440086142 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4871 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0881 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0934 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.6458 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.1673 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4718 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0239 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0242 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3865 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.3861 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3896 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0847 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.3917 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.0822 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3914 calculate D2E/DX2 analytically ! ! R17 R(7,12) 1.0825 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.3898 calculate D2E/DX2 analytically ! ! R19 R(8,11) 1.0822 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 108.8203 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 110.1162 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.766 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 109.4586 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 109.8212 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 107.8443 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.5634 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 132.6444 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 115.7922 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.8088 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 107.8628 calculate D2E/DX2 analytically ! ! A12 A(2,3,16) 107.1298 calculate D2E/DX2 analytically ! ! A13 A(4,3,15) 110.387 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 110.1692 calculate D2E/DX2 analytically ! ! A15 A(15,3,16) 106.066 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.696 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 118.7919 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 122.4921 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 118.4409 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 121.2664 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 120.2926 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 120.0909 calculate D2E/DX2 analytically ! ! A23 A(5,6,13) 119.5961 calculate D2E/DX2 analytically ! ! A24 A(7,6,13) 120.313 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 120.4377 calculate D2E/DX2 analytically ! ! A26 A(6,7,12) 119.7778 calculate D2E/DX2 analytically ! ! A27 A(8,7,12) 119.7844 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 120.1002 calculate D2E/DX2 analytically ! ! A29 A(7,8,11) 120.3127 calculate D2E/DX2 analytically ! ! A30 A(9,8,11) 119.5871 calculate D2E/DX2 analytically ! ! A31 A(4,9,8) 118.4365 calculate D2E/DX2 analytically ! ! A32 A(4,9,10) 121.2511 calculate D2E/DX2 analytically ! ! A33 A(8,9,10) 120.3124 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 176.6506 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,17) -3.3671 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -63.3733 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) 116.609 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 55.8292 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,17) -124.1885 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 174.5254 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) 51.0082 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,16) -62.7943 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,4) -5.4601 calculate D2E/DX2 analytically ! ! D11 D(17,2,3,15) -128.9773 calculate D2E/DX2 analytically ! ! D12 D(17,2,3,16) 117.2202 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -89.5644 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 88.846 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,5) 32.5964 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,9) -148.9932 calculate D2E/DX2 analytically ! ! D17 D(16,3,4,5) 149.4065 calculate D2E/DX2 analytically ! ! D18 D(16,3,4,9) -32.1831 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 178.8221 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,14) -1.2874 calculate D2E/DX2 analytically ! ! D21 D(9,4,5,6) 0.4737 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,14) -179.6358 calculate D2E/DX2 analytically ! ! D23 D(3,4,9,8) -178.8199 calculate D2E/DX2 analytically ! ! D24 D(3,4,9,10) 1.1569 calculate D2E/DX2 analytically ! ! D25 D(5,4,9,8) -0.4731 calculate D2E/DX2 analytically ! ! D26 D(5,4,9,10) 179.5038 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) -0.2544 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,13) 179.6757 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,7) 179.854 calculate D2E/DX2 analytically ! ! D30 D(14,5,6,13) -0.2159 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 0.0529 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,12) 179.9556 calculate D2E/DX2 analytically ! ! D33 D(13,6,7,8) -179.8767 calculate D2E/DX2 analytically ! ! D34 D(13,6,7,12) 0.026 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,9) -0.0523 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,11) 179.9317 calculate D2E/DX2 analytically ! ! D37 D(12,7,8,9) -179.955 calculate D2E/DX2 analytically ! ! D38 D(12,7,8,11) 0.029 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,4) 0.2533 calculate D2E/DX2 analytically ! ! D40 D(7,8,9,10) -179.7238 calculate D2E/DX2 analytically ! ! D41 D(11,8,9,4) -179.7308 calculate D2E/DX2 analytically ! ! D42 D(11,8,9,10) 0.2921 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 0.104474 0.213708 0.031421 2 6 0 0.386625 0.568601 1.447693 3 7 0 1.431205 -0.497118 2.141758 4 6 0 1.859229 -0.143549 3.504844 5 6 0 2.986876 0.647264 3.664483 6 6 0 3.371933 0.998492 4.952643 7 6 0 2.629263 0.563052 6.046053 8 6 0 1.498518 -0.226387 5.860821 9 6 0 1.101587 -0.585407 4.578223 10 1 0 0.218271 -1.196880 4.429620 11 1 0 0.923134 -0.564781 6.712570 12 1 0 2.934221 0.839055 7.047340 13 1 0 4.252144 1.610735 5.099145 14 1 0 3.561962 0.986805 2.809790 15 1 0 2.243465 -0.587605 1.525052 16 1 0 0.972155 -1.412734 2.142082 17 8 0 0.015278 1.436271 2.134542 18 1 0 -0.633112 0.908836 -0.364383 19 1 0 1.021235 0.277810 -0.562400 20 1 0 -0.272700 -0.809779 -0.044009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487073 0.000000 3 N 2.592105 1.645791 0.000000 4 C 3.907872 2.628229 1.471808 0.000000 5 C 4.657827 3.417843 2.459352 1.386528 0.000000 6 C 5.959077 4.624018 3.728853 2.385090 1.389599 7 C 6.532411 5.116089 4.219339 2.747723 2.409741 8 C 6.009904 4.619958 3.729511 2.384869 2.793274 9 C 4.722947 3.412202 2.460245 1.386146 2.430785 10 H 4.620266 3.469460 2.682384 2.158114 3.413426 11 H 6.775987 5.412146 4.599461 3.367969 3.875425 12 H 7.590892 6.157875 5.301806 3.830195 3.388698 13 H 6.696020 5.418614 4.598573 3.368286 2.141830 14 H 4.502359 3.480369 2.681123 2.158727 1.084672 15 H 2.729161 2.188756 1.023856 2.065042 2.579676 16 H 2.802333 2.179612 1.024246 2.062729 3.258895 17 O 2.434282 1.167266 2.396433 2.788138 3.434188 18 H 1.088071 2.106952 3.538200 4.721250 5.422591 19 H 1.094159 2.127854 2.842720 4.173997 4.676193 20 H 1.093378 2.135373 2.789019 4.193249 5.147885 6 7 8 9 10 6 C 0.000000 7 C 1.391658 0.000000 8 C 2.415533 1.391442 0.000000 9 C 2.793457 2.409830 1.389787 0.000000 10 H 3.877989 3.394570 2.151564 1.084540 0.000000 11 H 3.396731 2.151076 1.082152 2.141894 2.471486 12 H 2.145872 1.082475 2.145749 3.388832 4.286476 13 H 1.082162 2.151282 3.396708 3.875618 4.960151 14 H 2.151294 3.394539 3.877941 3.413599 4.309594 15 H 3.941766 4.681058 4.414104 3.259715 3.592929 16 H 4.412731 4.678753 3.938717 2.576044 2.418214 17 O 4.404597 4.784909 4.341612 3.352436 3.498868 18 H 6.657266 7.201136 6.677256 5.447137 5.304843 19 H 6.038283 6.807259 6.460633 5.213215 5.266851 20 H 6.443579 6.884396 6.192299 4.827425 4.517106 11 12 13 14 15 11 H 0.000000 12 H 2.475337 0.000000 13 H 4.291656 2.475454 0.000000 14 H 4.960093 4.286341 2.471192 0.000000 15 H 5.352956 5.745273 4.652057 2.422344 0.000000 16 H 4.648740 5.742979 5.352001 3.593149 1.636396 17 O 5.078066 5.745649 5.174007 3.638262 3.071216 18 H 7.394371 8.225836 7.362645 5.261188 3.752866 19 H 7.324259 7.866553 6.653462 4.281312 2.569095 20 H 6.865960 7.955515 7.265338 5.106516 2.973617 16 17 18 19 20 16 H 0.000000 17 O 3.005412 0.000000 18 H 3.774777 2.635000 0.000000 19 H 3.189760 3.102817 1.781647 0.000000 20 H 2.586931 3.142253 1.784986 1.768006 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 -3.554598 -0.094774 0.121539 2 6 0 -2.153265 0.054799 -0.353096 3 7 0 -1.079812 -0.041595 0.890703 4 6 0 0.335571 -0.029290 0.487269 5 6 0 0.960227 -1.236400 0.213138 6 6 0 2.289519 -1.216832 -0.191322 7 6 0 2.962355 -0.005302 -0.318592 8 6 0 2.313225 1.193965 -0.042006 9 6 0 0.983908 1.189617 0.363463 10 1 0 0.473287 2.122613 0.575625 11 1 0 2.838694 2.134826 -0.140579 12 1 0 3.998021 0.003993 -0.633332 13 1 0 2.796916 -2.148471 -0.405036 14 1 0 0.431968 -2.178659 0.311136 15 1 0 -1.291534 -0.890044 1.423233 16 1 0 -1.274785 0.743462 1.518995 17 8 0 -1.690496 0.222274 -1.411542 18 1 0 -4.227259 0.035084 -0.723779 19 1 0 -3.701146 -1.088834 0.554611 20 1 0 -3.783168 0.644317 0.894181 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3516472 0.7588484 0.7213096 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 497.8641296855 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= 2.60D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384849/Gau-7949.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) = -440.726040389 A.U. after 1 cycles NFock= 1 Conv=0.20D-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 0.13593611D+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=1513059368. 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= 1.26D+02 5.68D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.68D-14 1.59D-09 XBig12= 2.80D+01 1.35D+00. 60 vectors produced by pass 2 Test12= 1.68D-14 1.59D-09 XBig12= 2.50D-01 1.00D-01. 60 vectors produced by pass 3 Test12= 1.68D-14 1.59D-09 XBig12= 1.10D-03 5.87D-03. 60 vectors produced by pass 4 Test12= 1.68D-14 1.59D-09 XBig12= 2.46D-06 4.55D-04. 51 vectors produced by pass 5 Test12= 1.68D-14 1.59D-09 XBig12= 3.86D-09 1.31D-05. 15 vectors produced by pass 6 Test12= 1.68D-14 1.59D-09 XBig12= 4.49D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 1.68D-14 1.59D-09 XBig12= 3.85D-15 6.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 369 with 63 vectors. Isotropic polarizability for W= 0.000000 98.98 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 -- -19.34413 -14.61196 -10.50361 -10.38803 -10.37161 Alpha occ. eigenvalues -- -10.33846 -10.33818 -10.32414 -10.32395 -10.32013 Alpha occ. eigenvalues -- -1.29453 -1.17385 -1.01677 -0.95696 -0.91157 Alpha occ. eigenvalues -- -0.90345 -0.79652 -0.78417 -0.77466 -0.73494 Alpha occ. eigenvalues -- -0.70901 -0.69388 -0.65439 -0.64453 -0.64079 Alpha occ. eigenvalues -- -0.60855 -0.59901 -0.58815 -0.58297 -0.57712 Alpha occ. eigenvalues -- -0.52903 -0.51483 -0.50567 -0.49635 -0.41379 Alpha occ. eigenvalues -- -0.41207 Alpha virt. eigenvalues -- -0.22419 -0.18339 -0.17680 -0.16876 -0.12848 Alpha virt. eigenvalues -- -0.11497 -0.11035 -0.09959 -0.08765 -0.07620 Alpha virt. eigenvalues -- -0.07188 -0.06615 -0.06514 -0.06029 -0.05384 Alpha virt. eigenvalues -- -0.04786 -0.03843 -0.02874 -0.02711 -0.02275 Alpha virt. eigenvalues -- -0.01995 -0.01065 -0.00219 0.00471 0.00850 Alpha virt. eigenvalues -- 0.01552 0.01924 0.02143 0.03682 0.03965 Alpha virt. eigenvalues -- 0.05149 0.05178 0.05862 0.06291 0.06860 Alpha virt. eigenvalues -- 0.07306 0.07664 0.07994 0.08448 0.08765 Alpha virt. eigenvalues -- 0.09256 0.09371 0.10301 0.11145 0.11810 Alpha virt. eigenvalues -- 0.11876 0.12040 0.13290 0.13981 0.14220 Alpha virt. eigenvalues -- 0.15407 0.16376 0.16595 0.17910 0.18332 Alpha virt. eigenvalues -- 0.18746 0.19870 0.20272 0.20713 0.22070 Alpha virt. eigenvalues -- 0.25723 0.26020 0.28744 0.29361 0.30394 Alpha virt. eigenvalues -- 0.30938 0.33605 0.35534 0.36660 0.36874 Alpha virt. eigenvalues -- 0.38177 0.38317 0.39193 0.39516 0.40262 Alpha virt. eigenvalues -- 0.41473 0.41790 0.42390 0.43540 0.44872 Alpha virt. eigenvalues -- 0.45478 0.46637 0.47357 0.48883 0.49787 Alpha virt. eigenvalues -- 0.50475 0.51144 0.51826 0.51981 0.52684 Alpha virt. eigenvalues -- 0.53389 0.54376 0.55131 0.55907 0.56588 Alpha virt. eigenvalues -- 0.58043 0.59438 0.60542 0.61553 0.61789 Alpha virt. eigenvalues -- 0.63185 0.63625 0.64736 0.65729 0.67838 Alpha virt. eigenvalues -- 0.68018 0.68200 0.68880 0.69136 0.70845 Alpha virt. eigenvalues -- 0.70994 0.72153 0.76257 0.79427 0.81742 Alpha virt. eigenvalues -- 0.82013 0.85404 0.86560 0.89589 0.90113 Alpha virt. eigenvalues -- 0.92267 0.94021 0.95769 0.97587 0.98582 Alpha virt. eigenvalues -- 0.99369 1.02845 1.04183 1.06066 1.09304 Alpha virt. eigenvalues -- 1.09550 1.10113 1.12173 1.13697 1.14490 Alpha virt. eigenvalues -- 1.17203 1.17763 1.19694 1.20579 1.20985 Alpha virt. eigenvalues -- 1.22135 1.24642 1.26270 1.28337 1.29949 Alpha virt. eigenvalues -- 1.31467 1.35586 1.36996 1.37903 1.40915 Alpha virt. eigenvalues -- 1.41194 1.42632 1.43556 1.45436 1.48439 Alpha virt. eigenvalues -- 1.48946 1.52797 1.54475 1.57264 1.58769 Alpha virt. eigenvalues -- 1.59313 1.63223 1.64533 1.67548 1.72358 Alpha virt. eigenvalues -- 1.75530 1.77076 1.80294 1.80848 1.82829 Alpha virt. eigenvalues -- 1.85015 1.90355 1.92464 1.99716 2.04768 Alpha virt. eigenvalues -- 2.04905 2.05967 2.11002 2.13959 2.15669 Alpha virt. eigenvalues -- 2.19315 2.19613 2.20701 2.22234 2.29927 Alpha virt. eigenvalues -- 2.32269 2.33560 2.42894 2.44715 2.45981 Alpha virt. eigenvalues -- 2.47413 2.50665 2.52256 2.52843 2.53547 Alpha virt. eigenvalues -- 2.54737 2.60921 2.61142 2.63692 2.64128 Alpha virt. eigenvalues -- 2.64425 2.68198 2.69658 2.69855 2.72927 Alpha virt. eigenvalues -- 2.73081 2.77594 2.81904 2.84047 2.86971 Alpha virt. eigenvalues -- 2.90133 2.93786 2.94970 2.97104 2.99393 Alpha virt. eigenvalues -- 3.02586 3.04347 3.04604 3.05465 3.11287 Alpha virt. eigenvalues -- 3.11858 3.13783 3.14307 3.14882 3.17825 Alpha virt. eigenvalues -- 3.18121 3.18981 3.23622 3.24171 3.25552 Alpha virt. eigenvalues -- 3.27777 3.29123 3.30177 3.32449 3.32947 Alpha virt. eigenvalues -- 3.33198 3.38473 3.41985 3.42309 3.42898 Alpha virt. eigenvalues -- 3.45404 3.46686 3.48136 3.49612 3.50914 Alpha virt. eigenvalues -- 3.58860 3.60176 3.61588 3.62550 3.68622 Alpha virt. eigenvalues -- 3.69910 3.73034 3.75444 3.75692 3.78731 Alpha virt. eigenvalues -- 3.80147 3.80805 3.87562 3.94233 4.01188 Alpha virt. eigenvalues -- 4.07841 4.13072 4.19943 4.34252 4.36952 Alpha virt. eigenvalues -- 4.47290 4.59865 4.60459 4.67348 4.87143 Alpha virt. eigenvalues -- 4.89398 4.90055 4.92730 5.03345 5.05820 Alpha virt. eigenvalues -- 5.15469 5.18447 5.25247 5.86507 6.62367 Alpha virt. eigenvalues -- 6.66259 6.86600 7.02808 7.05311 23.47156 Alpha virt. eigenvalues -- 23.79683 23.82294 23.85254 23.88716 23.93040 Alpha virt. eigenvalues -- 23.94340 23.99575 35.44798 49.81111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.357871 -0.012408 -0.052014 -0.070933 0.022830 -0.003426 2 C -0.012408 5.247152 0.111464 -0.166472 0.056401 -0.051043 3 N -0.052014 0.111464 6.831352 -0.441836 0.119407 0.022780 4 C -0.070933 -0.166472 -0.441836 8.255626 -0.939279 0.106141 5 C 0.022830 0.056401 0.119407 -0.939279 7.146184 0.155127 6 C -0.003426 -0.051043 0.022780 0.106141 0.155127 5.318876 7 C 0.004826 0.021532 0.012501 -0.478373 0.217791 0.313831 8 C -0.009090 -0.040549 0.014898 0.124546 -0.363557 0.294680 9 C 0.006735 0.104307 0.108548 -0.854816 -0.608515 -0.395899 10 H 0.002675 -0.004526 0.005211 -0.151131 -0.042601 -0.002503 11 H -0.000096 -0.000261 -0.000960 0.036763 0.004899 0.020380 12 H -0.000011 0.000029 0.000323 -0.004172 0.030443 -0.078256 13 H -0.000113 -0.000230 -0.000949 0.037302 -0.080342 0.423907 14 H 0.001664 -0.003315 0.005296 -0.157560 0.533207 -0.014362 15 H 0.002147 -0.009626 0.333941 0.017802 -0.068724 0.000526 16 H -0.011851 0.002274 0.332134 0.020824 0.060149 -0.003920 17 O 0.066075 0.415283 -0.058177 0.129165 -0.049584 -0.005356 18 H 0.453197 -0.081573 0.001256 0.004227 -0.002216 -0.000009 19 H 0.387112 -0.026434 0.005790 -0.004829 0.017425 0.000252 20 H 0.364771 -0.009457 0.012977 -0.007343 -0.010643 -0.000293 7 8 9 10 11 12 1 C 0.004826 -0.009090 0.006735 0.002675 -0.000096 -0.000011 2 C 0.021532 -0.040549 0.104307 -0.004526 -0.000261 0.000029 3 N 0.012501 0.014898 0.108548 0.005211 -0.000960 0.000323 4 C -0.478373 0.124546 -0.854816 -0.151131 0.036763 -0.004172 5 C 0.217791 -0.363557 -0.608515 -0.042601 0.004899 0.030443 6 C 0.313831 0.294680 -0.395899 -0.002503 0.020380 -0.078256 7 C 5.029138 0.306675 0.260878 0.018665 -0.058347 0.445347 8 C 0.306675 5.281598 0.157243 -0.005247 0.425287 -0.077773 9 C 0.260878 0.157243 7.034152 0.524480 -0.081262 0.031398 10 H 0.018665 -0.005247 0.524480 0.546705 -0.004872 -0.000337 11 H -0.058347 0.425287 -0.081262 -0.004872 0.538458 -0.004725 12 H 0.445347 -0.077773 0.031398 -0.000337 -0.004725 0.536333 13 H -0.058476 0.019860 0.005410 0.000070 -0.000285 -0.004725 14 H 0.020421 -0.004325 -0.036473 -0.000238 0.000070 -0.000338 15 H 0.000158 0.000044 0.055769 0.000079 0.000026 -0.000008 16 H 0.001184 -0.003351 -0.065106 0.005250 -0.000032 -0.000008 17 O 0.004983 -0.013030 -0.052934 -0.001777 -0.000011 0.000011 18 H -0.000047 0.000081 -0.000593 0.000007 0.000000 -0.000000 19 H -0.000078 -0.000124 -0.013703 0.000010 -0.000000 0.000000 20 H 0.000084 -0.000306 0.016107 -0.000074 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000113 0.001664 0.002147 -0.011851 0.066075 0.453197 2 C -0.000230 -0.003315 -0.009626 0.002274 0.415283 -0.081573 3 N -0.000949 0.005296 0.333941 0.332134 -0.058177 0.001256 4 C 0.037302 -0.157560 0.017802 0.020824 0.129165 0.004227 5 C -0.080342 0.533207 -0.068724 0.060149 -0.049584 -0.002216 6 C 0.423907 -0.014362 0.000526 -0.003920 -0.005356 -0.000009 7 C -0.058476 0.020421 0.000158 0.001184 0.004983 -0.000047 8 C 0.019860 -0.004325 0.000044 -0.003351 -0.013030 0.000081 9 C 0.005410 -0.036473 0.055769 -0.065106 -0.052934 -0.000593 10 H 0.000070 -0.000238 0.000079 0.005250 -0.001777 0.000007 11 H -0.000285 0.000070 0.000026 -0.000032 -0.000011 0.000000 12 H -0.004725 -0.000338 -0.000008 -0.000008 0.000011 -0.000000 13 H 0.538742 -0.004881 -0.000037 0.000026 -0.000009 0.000000 14 H -0.004881 0.547856 0.004886 -0.000005 -0.000941 0.000007 15 H -0.000037 0.004886 0.390040 -0.028187 -0.002865 -0.000058 16 H 0.000026 -0.000005 -0.028187 0.386741 -0.004701 -0.000085 17 O -0.000009 -0.000941 -0.002865 -0.004701 7.797766 0.004778 18 H 0.000000 0.000007 -0.000058 -0.000085 0.004778 0.445285 19 H 0.000000 -0.000131 0.001100 0.000198 -0.001639 -0.014935 20 H 0.000000 0.000019 -0.000657 0.000123 -0.000220 -0.016085 19 20 1 C 0.387112 0.364771 2 C -0.026434 -0.009457 3 N 0.005790 0.012977 4 C -0.004829 -0.007343 5 C 0.017425 -0.010643 6 C 0.000252 -0.000293 7 C -0.000078 0.000084 8 C -0.000124 -0.000306 9 C -0.013703 0.016107 10 H 0.000010 -0.000074 11 H -0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H -0.000131 0.000019 15 H 0.001100 -0.000657 16 H 0.000198 0.000123 17 O -0.001639 -0.000220 18 H -0.014935 -0.016085 19 H 0.490413 -0.024417 20 H -0.024417 0.498881 Mulliken charges: 1 1 C -0.509962 2 C 0.447451 3 N -0.363939 4 C 0.544345 5 C -0.198402 6 C -0.101431 7 C -0.062690 8 C -0.107560 9 C -0.195727 10 H 0.110151 11 H 0.124967 12 H 0.126468 13 H 0.124730 14 H 0.109142 15 H 0.303644 16 H 0.308344 17 O -0.226819 18 H 0.206763 19 H 0.183990 20 H 0.176534 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057325 2 C 0.447451 3 N 0.248049 4 C 0.544345 5 C -0.089260 6 C 0.023299 7 C 0.063778 8 C 0.017407 9 C -0.085576 17 O -0.226819 APT charges: 1 1 C -0.168313 2 C 1.045489 3 N -0.376448 4 C 0.178751 5 C -0.060988 6 C -0.017422 7 C 0.017097 8 C -0.016263 9 C -0.057668 10 H 0.061456 11 H 0.072621 12 H 0.075341 13 H 0.072444 14 H 0.060687 15 H 0.192044 16 H 0.194798 17 O -0.502962 18 H 0.070282 19 H 0.080528 20 H 0.078528 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.061024 2 C 1.045489 3 N 0.010393 4 C 0.178751 5 C -0.000301 6 C 0.055022 7 C 0.092438 8 C 0.056358 9 C 0.003788 17 O -0.502962 Electronic spatial extent (au): = 1641.2947 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9071 Y= -0.4327 Z= 3.8404 Tot= 6.2462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1339 YY= -46.6595 ZZ= -56.5776 XY= 1.1022 XZ= -8.7580 YZ= 0.9474 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.9897 YY= -5.5358 ZZ= -15.4539 XY= 1.1022 XZ= -8.7580 YZ= 0.9474 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -56.8694 YYY= -0.6793 ZZZ= 8.2141 XYY= 1.3141 XXY= -1.5050 XXZ= -4.0167 XZZ= -16.1729 YZZ= 0.0516 YYZ= 3.3350 XYZ= 0.6919 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1184.4023 YYYY= -275.0655 ZZZZ= -190.1651 XXXY= 7.3562 XXXZ= -39.9604 YYYX= 3.2134 YYYZ= 1.4266 ZZZX= -13.8696 ZZZY= 0.1647 XXYY= -281.5222 XXZZ= -304.0763 YYZZ= -84.0958 XXYZ= 3.5015 YYXZ= -11.7910 ZZXY= -1.0561 N-N= 4.978641296855D+02 E-N=-2.009014936577D+03 KE= 4.389154440529D+02 Exact polarizability: 130.029 1.197 94.749 -10.075 0.847 72.165 Approx polarizability: 179.277 2.263 162.279 -22.508 1.122 120.726 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 --- -7.4699 -2.5213 0.0002 0.0006 0.0008 4.4604 Low frequencies --- 7.4329 46.9673 91.2044 Diagonal vibrational polarizability: 43.9903898 1192.1674731 41.7799300 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 -- 6.6329 46.9642 91.2032 Red. masses -- 3.4395 3.5533 5.1407 Frc consts -- 0.0001 0.0046 0.0252 IR Inten -- 1.9602 2.7341 2.8792 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.28 -0.03 0.01 -0.15 -0.00 0.06 0.00 -0.19 2 6 -0.00 0.04 0.00 0.00 -0.06 -0.01 0.12 -0.00 0.01 3 7 -0.00 0.07 0.00 -0.00 0.20 0.01 -0.02 -0.01 0.15 4 6 -0.00 0.03 0.00 -0.00 0.11 0.01 -0.02 -0.01 0.18 5 6 -0.02 -0.00 0.08 -0.11 0.08 -0.11 -0.05 -0.01 0.10 6 6 -0.02 -0.05 0.08 -0.12 -0.01 -0.12 -0.11 0.01 -0.10 7 6 -0.00 -0.07 -0.00 -0.00 -0.06 -0.00 -0.15 0.01 -0.22 8 6 0.02 -0.04 -0.08 0.11 -0.02 0.12 -0.11 0.01 -0.10 9 6 0.02 0.01 -0.08 0.11 0.06 0.12 -0.05 -0.00 0.10 10 1 0.03 0.03 -0.14 0.20 0.09 0.22 -0.03 -0.01 0.16 11 1 0.03 -0.05 -0.14 0.20 -0.06 0.21 -0.13 0.01 -0.19 12 1 -0.00 -0.10 -0.01 -0.00 -0.13 -0.01 -0.20 0.03 -0.40 13 1 -0.04 -0.07 0.14 -0.21 -0.03 -0.22 -0.13 0.01 -0.17 14 1 -0.03 0.01 0.14 -0.20 0.12 -0.20 -0.03 -0.01 0.17 15 1 -0.01 0.11 0.06 -0.01 0.31 0.20 -0.06 -0.01 0.14 16 1 0.02 0.12 -0.05 0.01 0.34 -0.16 -0.06 0.00 0.13 17 8 -0.02 0.27 0.03 -0.01 -0.14 -0.02 0.28 -0.01 0.08 18 1 0.00 -0.14 0.00 0.00 -0.26 -0.01 0.19 -0.08 -0.31 19 1 0.17 -0.43 -0.33 0.10 -0.13 0.06 0.01 0.04 -0.12 20 1 -0.09 -0.54 0.18 -0.06 -0.12 -0.05 -0.08 0.07 -0.30 4 5 6 A A A Frequencies -- 104.0977 243.0470 291.4373 Red. masses -- 1.1014 5.2198 3.4062 Frc consts -- 0.0070 0.1817 0.1705 IR Inten -- 0.0652 5.5235 3.1246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.00 -0.04 0.00 0.01 0.26 -0.01 0.20 2 6 0.00 0.00 0.00 -0.09 0.01 -0.16 0.13 0.02 -0.09 3 7 -0.00 0.01 0.01 0.01 0.00 -0.06 -0.01 0.01 -0.11 4 6 -0.00 0.00 0.01 0.08 -0.02 0.18 -0.04 -0.02 0.00 5 6 -0.00 0.00 0.00 0.12 -0.02 0.24 -0.07 -0.03 0.01 6 6 -0.00 0.01 -0.00 0.05 0.00 0.01 -0.08 -0.01 0.02 7 6 -0.01 0.01 -0.01 -0.02 0.02 -0.23 -0.11 0.01 0.03 8 6 -0.00 0.01 -0.00 0.05 -0.01 0.02 -0.10 0.01 0.03 9 6 -0.00 0.00 0.01 0.11 -0.02 0.24 -0.09 -0.00 0.02 10 1 -0.00 0.00 0.01 0.15 -0.03 0.35 -0.13 -0.02 0.02 11 1 -0.00 0.01 -0.00 0.03 0.00 -0.02 -0.09 0.01 0.02 12 1 -0.01 0.01 -0.02 -0.11 0.04 -0.52 -0.11 0.02 0.03 13 1 -0.01 0.01 -0.01 0.04 0.00 -0.03 -0.05 0.00 0.01 14 1 -0.00 0.00 0.00 0.16 -0.03 0.34 -0.09 -0.02 0.01 15 1 -0.01 0.02 0.01 -0.09 0.01 -0.09 -0.09 0.02 -0.12 16 1 0.00 0.02 -0.00 -0.08 0.00 -0.09 -0.05 0.02 -0.13 17 8 0.01 -0.07 -0.01 -0.20 0.02 -0.19 0.07 0.02 -0.12 18 1 -0.02 0.57 0.09 -0.14 -0.01 0.10 -0.02 -0.06 0.41 19 1 -0.13 -0.18 -0.54 0.03 0.00 0.04 0.42 -0.01 0.27 20 1 0.14 -0.36 0.41 0.05 0.01 0.03 0.45 -0.01 0.26 7 8 9 A A A Frequencies -- 333.5249 411.2687 440.8321 Red. masses -- 2.1189 2.8190 4.3667 Frc consts -- 0.1389 0.2809 0.5000 IR Inten -- 6.1200 0.0082 57.6298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 2 6 -0.01 0.02 0.01 0.00 -0.00 0.00 -0.08 0.07 -0.17 3 7 0.00 0.15 0.02 -0.00 0.01 -0.00 0.10 -0.01 0.24 4 6 -0.00 -0.14 -0.01 -0.00 -0.01 -0.00 0.06 -0.02 0.27 5 6 0.05 -0.12 -0.03 0.06 -0.02 0.19 -0.01 0.01 -0.07 6 6 0.07 0.02 -0.01 -0.06 0.01 -0.20 -0.03 0.01 -0.12 7 6 0.01 0.06 0.01 -0.00 0.00 -0.00 0.07 -0.01 0.19 8 6 -0.07 0.02 0.01 0.06 -0.01 0.20 -0.04 0.00 -0.11 9 6 -0.05 -0.13 0.01 -0.06 0.01 -0.19 -0.02 -0.01 -0.07 10 1 -0.12 -0.17 0.04 -0.14 0.02 -0.45 -0.07 0.00 -0.25 11 1 -0.15 0.06 0.03 0.12 -0.02 0.42 -0.10 0.02 -0.31 12 1 0.01 0.12 0.01 0.00 0.01 0.00 0.13 -0.02 0.39 13 1 0.15 0.06 -0.03 -0.12 0.03 -0.42 -0.09 0.02 -0.32 14 1 0.13 -0.17 -0.07 0.14 -0.04 0.45 -0.06 0.01 -0.24 15 1 -0.18 0.43 0.39 -0.00 0.02 0.02 0.02 -0.07 0.11 16 1 0.20 0.47 -0.31 0.00 0.02 -0.01 0.04 -0.06 0.28 17 8 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.04 -0.01 -0.14 18 1 0.00 -0.01 -0.02 0.00 0.01 -0.00 -0.16 -0.08 0.11 19 1 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.20 -0.03 0.02 20 1 -0.03 0.01 -0.02 0.01 0.01 -0.00 0.08 -0.04 0.04 10 11 12 A A A Frequencies -- 470.4935 526.5699 541.9381 Red. masses -- 2.3689 4.0437 3.7627 Frc consts -- 0.3090 0.6606 0.6511 IR Inten -- 1.3771 71.3214 16.0388 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.13 -0.02 0.11 -0.03 0.00 -0.03 2 6 -0.01 0.30 0.05 -0.18 0.01 -0.18 -0.08 -0.01 -0.12 3 7 -0.01 0.05 -0.00 -0.14 -0.01 0.07 0.26 -0.02 0.18 4 6 -0.01 -0.02 -0.04 -0.13 0.01 -0.05 0.02 0.01 -0.21 5 6 0.01 -0.03 0.00 0.02 0.06 -0.01 -0.03 -0.05 -0.02 6 6 0.02 -0.00 0.01 0.06 0.06 0.02 -0.03 -0.06 0.09 7 6 -0.00 0.01 -0.03 0.12 0.00 -0.09 -0.16 0.00 -0.06 8 6 -0.01 -0.01 0.02 0.06 -0.06 0.02 -0.03 0.05 0.09 9 6 -0.01 -0.03 0.00 0.02 -0.06 -0.02 -0.03 0.05 -0.02 10 1 -0.02 -0.04 0.03 0.13 -0.01 0.03 -0.04 -0.01 0.24 11 1 -0.01 0.00 0.07 0.02 -0.02 0.13 0.12 -0.01 0.32 12 1 -0.01 0.03 -0.05 0.11 0.00 -0.11 -0.17 0.00 -0.06 13 1 0.05 0.00 0.04 0.02 0.01 0.13 0.11 -0.04 0.32 14 1 0.05 -0.04 0.04 0.13 0.01 0.04 -0.05 -0.01 0.24 15 1 -0.08 -0.16 -0.37 -0.11 -0.00 0.08 0.39 -0.02 0.21 16 1 0.09 -0.21 0.35 -0.12 0.01 0.04 0.37 0.01 0.16 17 8 0.00 -0.12 -0.01 0.25 0.01 0.02 0.01 0.01 -0.05 18 1 0.01 -0.31 -0.05 -0.53 -0.08 0.42 -0.12 0.01 0.04 19 1 0.43 -0.14 -0.11 0.14 -0.02 0.22 0.03 0.01 0.01 20 1 -0.39 -0.21 0.04 0.19 -0.03 0.22 0.09 0.01 -0.00 13 14 15 A A A Frequencies -- 630.8564 634.8687 698.0480 Red. masses -- 6.2274 4.8215 2.0305 Frc consts -- 1.4602 1.1450 0.5829 IR Inten -- 0.1625 13.3362 30.4011 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.23 0.02 -0.08 0.02 0.00 -0.01 2 6 0.01 0.01 0.01 0.10 -0.03 0.03 0.00 -0.00 0.00 3 7 -0.01 0.04 0.03 -0.10 -0.02 0.23 -0.00 -0.00 0.01 4 6 -0.02 0.13 0.00 -0.19 -0.01 -0.03 -0.06 0.01 -0.13 5 6 0.22 0.21 -0.06 -0.06 0.10 -0.06 0.02 0.01 0.09 6 6 0.25 -0.22 -0.08 0.01 0.13 0.08 -0.05 0.02 -0.14 7 6 0.01 -0.14 -0.02 0.14 0.02 -0.15 0.05 -0.01 0.09 8 6 -0.25 -0.25 0.07 0.05 -0.10 0.05 -0.05 -0.01 -0.14 9 6 -0.23 0.18 0.07 -0.02 -0.12 -0.09 0.02 -0.02 0.09 10 1 -0.07 0.27 0.05 0.15 -0.06 0.06 0.17 -0.04 0.52 11 1 -0.13 -0.32 0.06 -0.01 -0.03 0.36 -0.01 -0.01 0.06 12 1 0.02 0.28 0.01 0.16 -0.02 -0.10 0.18 -0.03 0.52 13 1 0.12 -0.31 -0.03 -0.03 0.04 0.38 -0.01 0.00 0.06 14 1 0.10 0.28 -0.01 0.14 0.00 0.07 0.17 -0.03 0.52 15 1 -0.02 0.10 0.12 -0.10 -0.05 0.19 0.02 -0.01 0.01 16 1 0.00 0.12 -0.07 -0.11 -0.01 0.21 0.02 0.01 0.01 17 8 -0.02 -0.00 -0.01 -0.17 0.01 -0.07 -0.01 -0.00 0.00 18 1 0.03 -0.01 -0.02 0.31 0.07 -0.14 0.02 0.00 -0.01 19 1 0.04 0.00 -0.02 0.13 0.04 -0.08 0.02 0.00 -0.01 20 1 -0.00 -0.00 -0.01 0.22 0.04 -0.10 0.02 0.00 -0.01 16 17 18 A A A Frequencies -- 767.8806 807.7267 816.0949 Red. masses -- 1.6706 1.5746 4.6205 Frc consts -- 0.5804 0.6053 1.8131 IR Inten -- 52.3636 1.7433 1.2641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.02 -0.01 -0.06 0.00 -0.11 -0.02 0.06 2 6 0.01 0.00 0.00 0.01 -0.07 -0.01 0.03 0.01 0.00 3 7 -0.04 0.01 -0.02 -0.00 0.18 0.02 0.27 0.02 -0.16 4 6 0.07 -0.01 0.14 -0.00 0.00 -0.01 -0.02 -0.01 0.12 5 6 -0.01 -0.03 -0.09 0.00 -0.04 -0.02 -0.07 0.16 0.01 6 6 0.01 -0.04 -0.03 0.02 -0.02 -0.02 -0.11 0.19 0.04 7 6 -0.06 0.01 -0.07 -0.00 0.01 0.00 0.12 0.00 -0.08 8 6 0.01 0.04 -0.02 -0.02 -0.01 0.01 -0.11 -0.19 0.02 9 6 -0.01 0.04 -0.08 0.00 -0.04 0.02 -0.07 -0.16 -0.01 10 1 0.06 0.01 0.21 -0.07 -0.05 -0.10 -0.01 -0.13 -0.01 11 1 0.22 -0.02 0.49 -0.08 0.01 -0.07 -0.27 -0.08 0.27 12 1 0.10 -0.03 0.46 -0.01 0.05 -0.01 0.18 -0.01 0.15 13 1 0.22 -0.05 0.49 0.07 -0.00 0.04 -0.26 0.06 0.28 14 1 0.06 -0.04 0.21 0.06 -0.07 0.09 -0.00 0.13 0.01 15 1 -0.12 0.01 -0.05 0.02 -0.17 -0.53 0.25 0.01 -0.18 16 1 -0.12 -0.01 -0.03 -0.03 -0.23 0.52 0.25 -0.00 -0.15 17 8 0.01 0.00 -0.00 0.00 0.02 -0.00 0.04 0.00 0.00 18 1 -0.01 -0.00 0.01 0.01 0.17 0.02 0.05 0.01 -0.07 19 1 -0.04 -0.00 0.01 -0.36 0.05 0.11 -0.22 -0.03 -0.02 20 1 -0.04 -0.00 0.01 0.27 0.12 -0.08 -0.25 0.00 -0.00 19 20 21 A A A Frequencies -- 828.2988 924.3106 974.6570 Red. masses -- 1.2703 1.3615 3.0443 Frc consts -- 0.5135 0.6853 1.7039 IR Inten -- 0.0139 1.4969 18.4419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.03 -0.00 0.03 -0.16 -0.03 0.18 2 6 -0.00 0.01 0.00 0.03 0.00 0.00 0.23 0.02 -0.00 3 7 0.00 -0.03 -0.00 0.00 -0.00 -0.00 -0.03 -0.03 0.11 4 6 0.00 -0.00 0.00 0.01 -0.00 0.04 -0.04 0.00 -0.08 5 6 -0.03 0.01 -0.09 -0.03 0.01 -0.09 0.00 -0.02 0.03 6 6 -0.02 0.01 -0.04 0.01 -0.00 0.03 0.01 -0.01 -0.01 7 6 0.00 -0.00 0.00 0.02 -0.01 0.08 0.01 -0.00 -0.02 8 6 0.02 -0.00 0.04 0.01 -0.00 0.03 0.02 0.02 -0.01 9 6 0.03 0.00 0.09 -0.03 0.01 -0.09 0.00 0.03 0.04 10 1 -0.17 0.04 -0.56 0.17 -0.02 0.53 -0.05 0.05 -0.17 11 1 -0.10 0.02 -0.36 -0.06 0.01 -0.19 0.04 0.01 0.01 12 1 -0.00 -0.01 -0.00 -0.15 0.03 -0.47 0.05 -0.02 0.09 13 1 0.10 -0.02 0.35 -0.06 0.01 -0.20 0.02 -0.01 -0.00 14 1 0.17 -0.03 0.56 0.17 -0.04 0.52 -0.05 -0.01 -0.16 15 1 -0.02 0.03 0.08 -0.06 0.00 -0.02 -0.19 -0.00 0.08 16 1 0.02 0.04 -0.08 -0.06 0.01 -0.04 -0.12 0.04 -0.00 17 8 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.04 0.02 -0.18 18 1 -0.00 -0.03 -0.00 0.03 0.00 -0.02 0.24 0.02 -0.13 19 1 0.06 -0.01 -0.02 -0.08 -0.01 -0.01 -0.52 -0.08 -0.05 20 1 -0.04 -0.02 0.01 -0.10 0.00 0.00 -0.59 0.03 -0.01 22 23 24 A A A Frequencies -- 982.9834 1022.4657 1022.8576 Red. masses -- 1.3698 3.6621 1.5772 Frc consts -- 0.7798 2.2557 0.9722 IR Inten -- 0.0101 4.6678 0.7784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.01 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 0.00 -0.01 0.01 0.00 -0.00 4 6 -0.00 0.00 -0.00 0.05 0.00 -0.01 0.01 0.00 -0.01 5 6 0.02 -0.01 0.07 -0.13 -0.23 0.04 -0.05 -0.07 -0.01 6 6 -0.03 0.01 -0.10 -0.04 0.03 -0.05 0.02 0.00 0.08 7 6 -0.00 0.00 0.00 0.29 -0.00 0.01 0.05 0.01 -0.14 8 6 0.03 -0.01 0.10 -0.04 -0.03 -0.05 0.02 -0.01 0.08 9 6 -0.02 0.00 -0.07 -0.13 0.23 0.07 -0.05 0.07 -0.00 10 1 0.11 -0.02 0.33 -0.16 0.24 -0.03 0.00 0.07 0.16 11 1 -0.18 0.04 -0.57 0.05 -0.03 0.34 -0.16 0.03 -0.44 12 1 -0.00 0.00 -0.00 0.13 0.03 -0.56 0.28 -0.04 0.61 13 1 0.18 -0.03 0.57 0.05 -0.02 0.34 -0.15 0.03 -0.44 14 1 -0.11 0.02 -0.33 -0.17 -0.23 -0.06 -0.00 -0.09 0.14 15 1 0.01 -0.00 0.00 0.02 0.01 0.01 0.00 0.00 -0.00 16 1 -0.02 -0.00 -0.00 0.02 -0.01 0.01 0.00 -0.00 -0.00 17 8 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 18 1 0.00 -0.00 -0.00 -0.08 -0.01 0.04 -0.02 -0.00 0.01 19 1 0.00 -0.00 -0.00 0.06 0.01 0.02 0.02 0.00 0.01 20 1 -0.01 -0.00 0.00 0.06 -0.01 0.01 0.02 -0.00 0.00 25 26 27 A A A Frequencies -- 1044.4384 1054.8750 1097.8655 Red. masses -- 2.3411 1.6401 1.9553 Frc consts -- 1.5046 1.0753 1.3885 IR Inten -- 4.2092 2.4803 146.7323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 0.01 -0.14 -0.02 0.13 -0.01 0.13 2 6 0.01 0.00 0.01 -0.01 0.15 0.02 -0.19 0.01 -0.09 3 7 -0.02 -0.00 0.01 -0.00 -0.06 -0.01 0.02 0.00 -0.02 4 6 0.05 -0.00 -0.02 0.00 -0.04 0.00 -0.06 0.00 0.02 5 6 0.04 -0.08 -0.02 0.02 0.04 -0.00 -0.01 -0.03 0.00 6 6 -0.03 0.20 0.02 -0.02 0.02 0.00 0.02 -0.01 -0.01 7 6 -0.13 -0.00 0.04 0.00 -0.03 -0.00 -0.00 0.00 0.00 8 6 -0.03 -0.20 -0.00 0.02 0.02 -0.00 0.01 0.00 -0.00 9 6 0.04 0.08 -0.01 -0.02 0.04 0.00 -0.00 0.03 0.00 10 1 0.34 0.26 -0.10 -0.05 0.02 0.03 0.07 0.08 -0.03 11 1 0.26 -0.39 -0.10 0.07 -0.01 -0.03 0.07 -0.03 -0.02 12 1 -0.14 -0.01 0.05 0.00 -0.14 -0.01 -0.00 0.02 0.00 13 1 0.26 0.39 -0.05 -0.09 -0.02 0.03 0.09 0.04 -0.02 14 1 0.34 -0.25 -0.13 0.03 0.04 -0.01 0.05 -0.07 -0.03 15 1 -0.04 0.00 0.02 -0.32 0.07 0.08 0.03 0.00 -0.02 16 1 -0.02 0.00 0.01 0.35 0.07 -0.07 -0.01 -0.00 -0.03 17 8 -0.00 0.00 -0.01 0.00 -0.03 -0.00 0.03 -0.00 0.03 18 1 -0.06 0.00 0.03 0.01 0.32 0.05 0.71 0.08 -0.33 19 1 0.01 0.01 0.02 -0.47 0.06 0.23 -0.25 -0.10 -0.22 20 1 0.03 -0.01 0.01 0.45 0.20 -0.19 -0.29 0.14 -0.16 28 29 30 A A A Frequencies -- 1111.8379 1181.5579 1191.9753 Red. masses -- 1.5783 3.1301 1.2287 Frc consts -- 1.1495 2.5746 1.0286 IR Inten -- 9.3093 0.3380 0.2371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.01 0.04 0.00 0.04 0.00 -0.03 -0.00 2 6 0.00 0.05 0.01 -0.06 -0.01 -0.03 -0.00 0.06 0.01 3 7 -0.00 -0.03 -0.00 -0.14 -0.00 0.05 -0.01 0.00 0.00 4 6 0.00 0.04 0.00 0.35 -0.00 -0.11 0.01 0.05 -0.00 5 6 -0.10 -0.04 0.03 0.01 0.05 -0.00 0.02 -0.03 -0.01 6 6 0.06 -0.05 -0.02 -0.06 0.08 0.02 -0.04 -0.03 0.01 7 6 0.00 0.08 0.01 0.02 -0.01 -0.01 0.00 0.06 0.00 8 6 -0.06 -0.05 0.01 -0.07 -0.08 0.02 0.04 -0.03 -0.01 9 6 0.10 -0.04 -0.03 0.02 -0.04 -0.01 -0.02 -0.03 0.01 10 1 0.44 0.16 -0.13 -0.41 -0.32 0.13 -0.25 -0.17 0.06 11 1 -0.25 0.05 0.08 -0.19 -0.02 0.06 0.26 -0.17 -0.09 12 1 0.01 0.51 0.03 0.02 -0.03 -0.01 0.00 0.44 0.03 13 1 0.24 0.05 -0.07 -0.15 0.04 0.05 -0.28 -0.17 0.08 14 1 -0.44 0.16 0.16 -0.44 0.34 0.18 0.21 -0.14 -0.07 15 1 0.08 0.00 0.09 -0.12 0.02 0.09 0.40 -0.02 0.13 16 1 -0.08 0.01 -0.08 -0.03 -0.03 0.12 -0.42 -0.00 -0.12 17 8 -0.00 -0.01 -0.00 0.01 0.00 -0.01 0.00 -0.01 -0.00 18 1 -0.02 0.09 0.03 0.20 0.00 -0.08 0.00 0.11 0.02 19 1 -0.11 0.02 0.07 -0.05 -0.04 -0.08 -0.08 0.01 0.07 20 1 0.11 0.05 -0.05 -0.09 0.04 -0.04 0.06 0.04 -0.06 31 32 33 A A A Frequencies -- 1201.9912 1207.2015 1285.9511 Red. masses -- 1.1299 1.2026 1.2217 Frc consts -- 0.9618 1.0326 1.1903 IR Inten -- 0.0935 0.2995 119.7599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.01 2 6 -0.00 -0.06 -0.01 0.01 0.00 0.00 0.02 -0.00 0.01 3 7 0.00 -0.01 -0.00 0.02 0.00 -0.01 -0.10 0.00 -0.05 4 6 -0.00 -0.05 -0.00 -0.05 -0.00 0.02 -0.00 -0.00 0.04 5 6 -0.01 0.02 0.01 -0.05 0.02 0.02 -0.01 0.00 -0.00 6 6 -0.02 -0.02 0.00 0.06 0.02 -0.02 0.00 -0.01 -0.00 7 6 0.00 0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 6 0.02 -0.01 -0.01 0.06 -0.02 -0.02 0.00 0.01 -0.00 9 6 0.01 0.02 -0.00 -0.05 -0.02 0.01 -0.01 -0.00 -0.00 10 1 0.04 0.04 -0.00 -0.37 -0.21 0.11 0.04 0.02 0.02 11 1 0.30 -0.18 -0.10 0.45 -0.26 -0.16 0.02 -0.00 -0.01 12 1 0.01 0.54 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.30 -0.19 0.08 0.45 0.26 -0.12 0.02 0.00 -0.01 14 1 -0.03 0.03 0.00 -0.37 0.21 0.13 0.04 -0.03 0.02 15 1 -0.42 0.02 -0.12 0.01 0.00 -0.01 0.63 0.03 0.31 16 1 0.44 0.00 0.12 0.01 -0.00 -0.01 0.61 -0.08 0.30 17 8 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.04 18 1 0.00 -0.10 -0.02 -0.03 -0.00 0.01 0.05 -0.00 -0.03 19 1 0.06 -0.01 -0.06 0.01 0.01 0.01 -0.01 -0.01 0.00 20 1 -0.05 -0.04 0.05 0.01 -0.01 0.01 -0.02 -0.00 0.01 34 35 36 A A A Frequencies -- 1348.2519 1379.0892 1403.6245 Red. masses -- 4.3289 1.2988 1.2219 Frc consts -- 4.6363 1.4553 1.4184 IR Inten -- 4.8462 0.0366 28.8265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.13 -0.02 0.05 2 6 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.02 -0.00 0.01 3 7 -0.00 -0.01 -0.00 -0.00 0.03 0.00 0.00 0.00 0.00 4 6 0.00 0.17 0.01 -0.00 -0.11 -0.01 -0.00 -0.00 -0.00 5 6 0.21 -0.10 -0.07 0.04 -0.01 -0.01 -0.00 0.00 0.00 6 6 -0.19 -0.11 0.05 0.05 0.05 -0.01 0.00 -0.00 -0.00 7 6 0.00 0.24 0.01 0.00 0.03 0.00 -0.00 0.00 0.00 8 6 0.18 -0.11 -0.06 -0.05 0.05 0.02 0.00 0.00 0.00 9 6 -0.21 -0.10 0.06 -0.04 -0.01 0.01 -0.00 -0.00 0.00 10 1 0.35 0.24 -0.09 0.37 0.23 -0.10 0.00 0.00 -0.00 11 1 -0.16 0.10 0.05 0.36 -0.20 -0.12 0.00 -0.00 -0.00 12 1 -0.00 -0.37 -0.02 -0.00 -0.31 -0.02 -0.00 -0.00 -0.00 13 1 0.15 0.10 -0.04 -0.37 -0.20 0.10 -0.00 -0.00 -0.00 14 1 -0.35 0.23 0.12 -0.37 0.23 0.13 -0.00 -0.00 -0.00 15 1 -0.23 0.03 -0.02 0.22 -0.02 0.01 -0.03 0.00 -0.00 16 1 0.23 0.02 0.03 -0.22 -0.02 -0.01 -0.03 -0.01 -0.00 17 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 1 -0.00 -0.05 -0.01 -0.00 0.05 0.01 0.30 0.10 -0.27 19 1 -0.01 -0.00 -0.02 0.01 0.01 0.03 0.56 -0.23 -0.23 20 1 0.01 -0.01 0.02 -0.02 0.00 -0.01 0.49 0.36 -0.14 37 38 39 A A A Frequencies -- 1454.1965 1468.3127 1511.5698 Red. masses -- 1.0485 1.0491 2.1658 Frc consts -- 1.3064 1.3326 2.9156 IR Inten -- 8.2710 21.3398 7.4770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 0.01 -0.05 -0.01 -0.00 0.00 0.00 2 6 -0.02 0.00 -0.00 -0.00 -0.03 -0.01 0.00 0.01 0.00 3 7 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.03 0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.16 -0.01 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.09 0.04 -0.03 6 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.11 0.04 0.04 7 6 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.17 -0.01 8 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.11 0.04 -0.03 9 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.09 0.04 0.03 10 1 -0.00 -0.00 0.00 0.00 0.01 0.00 0.17 0.21 -0.04 11 1 -0.01 0.00 0.00 -0.03 0.02 0.01 -0.20 0.25 0.08 12 1 -0.00 0.01 0.00 0.00 0.05 0.00 0.01 0.66 0.04 13 1 0.00 0.00 -0.00 0.03 0.02 -0.01 0.20 0.25 -0.04 14 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.17 0.21 0.07 15 1 -0.02 -0.02 -0.04 -0.04 0.01 -0.02 0.20 -0.02 -0.00 16 1 -0.00 0.03 -0.03 0.05 -0.01 0.04 -0.20 -0.02 -0.00 17 8 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 1 0.40 0.12 -0.35 -0.06 0.68 0.16 0.00 -0.07 -0.01 19 1 0.11 0.22 0.55 0.40 0.02 0.24 -0.05 -0.01 -0.03 20 1 0.10 -0.40 0.41 -0.46 0.08 -0.25 0.05 0.00 0.02 40 41 42 A A A Frequencies -- 1529.3863 1615.6993 1629.7240 Red. masses -- 2.1041 1.1362 4.2480 Frc consts -- 2.8996 1.7475 6.6476 IR Inten -- 17.4442 58.9958 3.1189 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 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 3 7 -0.01 -0.00 0.01 0.04 0.00 -0.06 -0.03 -0.00 0.02 4 6 0.12 -0.00 -0.04 -0.02 0.00 -0.00 -0.14 -0.00 0.05 5 6 -0.07 0.10 0.03 0.03 -0.00 -0.01 0.24 -0.07 -0.08 6 6 -0.10 -0.10 0.02 -0.03 -0.01 0.01 -0.23 -0.06 0.07 7 6 0.09 0.00 -0.03 0.02 -0.00 -0.01 0.12 0.00 -0.04 8 6 -0.09 0.10 0.03 -0.03 0.01 0.01 -0.23 0.06 0.07 9 6 -0.08 -0.10 0.02 0.03 0.00 -0.01 0.24 0.08 -0.07 10 1 0.40 0.17 -0.11 -0.01 -0.02 0.00 -0.27 -0.23 0.07 11 1 0.42 -0.19 -0.14 0.04 -0.03 -0.02 0.21 -0.22 -0.08 12 1 0.11 0.00 -0.03 0.02 0.00 -0.01 0.14 0.00 -0.04 13 1 0.43 0.20 -0.12 0.04 0.04 -0.01 0.21 0.22 -0.05 14 1 0.40 -0.16 -0.13 -0.01 0.02 0.00 -0.27 0.22 0.10 15 1 -0.02 -0.03 -0.04 -0.26 0.40 0.51 0.16 -0.19 -0.23 16 1 -0.03 0.04 -0.04 -0.26 -0.45 0.46 0.16 0.22 -0.20 17 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 0.01 0.00 -0.00 0.01 -0.01 -0.02 -0.01 0.00 0.01 19 1 -0.00 0.00 0.00 -0.00 0.02 0.03 0.01 -0.01 -0.01 20 1 -0.00 -0.00 0.00 0.01 -0.03 0.03 -0.00 0.01 -0.01 43 44 45 A A A Frequencies -- 1650.9451 1974.6693 3034.8465 Red. masses -- 5.7814 12.0804 1.0375 Frc consts -- 9.2843 27.7536 5.6300 IR Inten -- 4.4128 147.1438 11.8407 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.06 0.01 -0.04 -0.04 -0.01 0.03 2 6 -0.00 -0.01 -0.00 -0.41 -0.11 0.66 -0.00 -0.00 0.00 3 7 -0.00 -0.04 -0.00 0.06 0.00 0.01 0.00 0.00 -0.00 4 6 0.00 0.38 0.02 -0.01 -0.00 0.01 -0.00 0.00 -0.00 5 6 0.07 -0.21 -0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 0.08 0.19 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.32 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.08 0.19 0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 -0.08 -0.21 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 1 0.25 -0.03 -0.08 -0.00 -0.01 0.01 -0.00 0.00 0.00 11 1 0.26 0.01 -0.08 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.00 0.39 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 -0.26 0.00 0.08 0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 -0.25 -0.04 0.07 -0.00 0.01 0.01 -0.00 -0.00 0.00 15 1 -0.25 0.03 0.01 -0.10 -0.03 -0.08 -0.00 -0.01 0.00 16 1 0.25 0.03 -0.01 -0.08 0.04 -0.05 -0.00 0.01 0.00 17 8 -0.00 0.00 0.00 0.22 0.08 -0.47 0.00 0.00 -0.00 18 1 0.00 0.02 0.00 -0.09 -0.02 0.08 0.23 -0.05 0.30 19 1 0.02 0.00 0.01 0.11 -0.05 -0.09 0.09 0.63 -0.27 20 1 -0.02 -0.00 -0.00 0.12 0.10 -0.07 0.13 -0.42 -0.43 46 47 48 A A A Frequencies -- 3093.1966 3151.9773 3165.8092 Red. masses -- 1.0997 1.1023 1.0910 Frc consts -- 6.1990 6.4521 6.4423 IR Inten -- 0.7197 3.7185 1.8710 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.02 -0.04 0.01 -0.08 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 -0.04 -0.07 0.01 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 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 -0.03 0.05 0.01 11 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 12 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.00 0.01 13 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.09 -0.16 -0.04 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.47 0.85 -0.09 15 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 1 -0.03 -0.01 -0.04 0.57 -0.11 0.72 -0.00 0.00 -0.00 19 1 0.09 0.61 -0.28 -0.04 -0.22 0.08 0.00 0.00 -0.00 20 1 -0.15 0.48 0.52 -0.06 0.20 0.19 -0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3167.5536 3190.1517 3200.5447 Red. masses -- 1.0910 1.0895 1.0934 Frc consts -- 6.4497 6.5331 6.5987 IR Inten -- 2.1488 0.2019 0.0370 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 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 6 6 0.00 -0.00 -0.00 0.02 -0.03 -0.01 0.03 -0.05 -0.01 7 6 -0.00 0.00 0.00 -0.06 -0.00 0.02 0.00 0.00 0.00 8 6 0.01 0.01 -0.00 0.02 0.03 -0.00 -0.03 -0.05 0.01 9 6 0.04 -0.07 -0.02 -0.01 0.01 0.00 0.01 -0.01 -0.00 10 1 -0.46 0.84 0.19 0.06 -0.11 -0.03 -0.06 0.10 0.02 11 1 -0.09 -0.17 0.02 -0.20 -0.36 0.04 0.34 0.60 -0.06 12 1 0.04 -0.00 -0.01 0.75 0.01 -0.23 -0.01 -0.01 0.00 13 1 -0.02 0.03 0.01 -0.20 0.36 0.08 -0.33 0.60 0.14 14 1 -0.02 -0.04 0.00 0.06 0.11 -0.01 0.06 0.10 -0.01 15 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 8 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 -- 3207.3048 3407.5037 3466.0049 Red. masses -- 1.0976 1.0520 1.0934 Frc consts -- 6.6525 7.1967 7.7394 IR Inten -- 0.0202 48.1345 54.5397 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 0.02 -0.00 -0.05 -0.00 -0.08 -0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.02 0.04 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 -0.05 -0.00 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 -0.05 0.08 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 0.27 0.48 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 0.59 0.01 -0.18 0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.25 -0.47 -0.11 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.05 -0.08 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.00 -0.00 0.00 -0.14 -0.57 0.33 0.15 0.61 -0.38 16 1 -0.00 0.00 0.00 -0.14 0.58 0.43 -0.13 0.52 0.41 17 8 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 -0.01 0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 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 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 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 -- 538.463951 2378.263068 2502.034128 X 0.999835 0.003924 -0.017752 Y -0.003480 0.999682 0.024974 Z 0.017845 -0.024908 0.999530 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16085 0.03642 0.03462 Rotational constants (GHZ): 3.35165 0.75885 0.72131 Zero-point vibrational energy 436918.8 (Joules/Mol) 104.42609 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.54 67.57 131.22 149.77 349.69 (Kelvin) 419.31 479.87 591.72 634.26 676.94 757.62 779.73 907.66 913.43 1004.34 1104.81 1162.14 1174.18 1191.74 1329.88 1402.31 1414.29 1471.10 1471.66 1502.71 1517.73 1579.58 1599.69 1700.00 1714.99 1729.40 1736.89 1850.20 1939.83 1984.20 2019.50 2092.26 2112.57 2174.81 2200.45 2324.63 2344.81 2375.34 2841.11 4366.47 4450.42 4534.99 4554.89 4557.40 4589.92 4604.87 4614.60 4902.64 4986.81 Zero-point correction= 0.166414 (Hartree/Particle) Thermal correction to Energy= 0.176168 Thermal correction to Enthalpy= 0.177112 Thermal correction to Gibbs Free Energy= 0.128594 Sum of electronic and zero-point Energies= -440.559627 Sum of electronic and thermal Energies= -440.549872 Sum of electronic and thermal Enthalpies= -440.548928 Sum of electronic and thermal Free Energies= -440.597446 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.547 35.700 102.115 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.636 Rotational 0.889 2.981 29.551 Vibrational 108.770 29.738 31.928 Vibration 1 0.593 1.987 8.827 Vibration 2 0.595 1.979 4.941 Vibration 3 0.602 1.955 3.634 Vibration 4 0.605 1.946 3.376 Vibration 5 0.659 1.774 1.780 Vibration 6 0.687 1.690 1.466 Vibration 7 0.715 1.609 1.243 Vibration 8 0.775 1.446 0.922 Vibration 9 0.801 1.381 0.824 Vibration 10 0.828 1.316 0.736 Vibration 11 0.882 1.191 0.595 Vibration 12 0.897 1.157 0.561 Q Log10(Q) Ln(Q) Total Bot 0.709321D-59 -59.149157 -136.195967 Total V=0 0.248716D+18 17.395703 40.055086 Vib (Bot) 0.177425D-72 -72.750985 -167.515333 Vib (Bot) 1 0.312407D+02 1.494721 3.441723 Vib (Bot) 2 0.440296D+01 0.643745 1.482278 Vib (Bot) 3 0.225388D+01 0.352932 0.812655 Vib (Bot) 4 0.196990D+01 0.294443 0.677981 Vib (Bot) 5 0.805634D+00 -0.093862 -0.216126 Vib (Bot) 6 0.655657D+00 -0.183323 -0.422117 Vib (Bot) 7 0.558997D+00 -0.252590 -0.581611 Vib (Bot) 8 0.429777D+00 -0.366757 -0.844489 Vib (Bot) 9 0.391887D+00 -0.406839 -0.936782 Vib (Bot) 10 0.358355D+00 -0.445686 -1.026230 Vib (Bot) 11 0.304687D+00 -0.516146 -1.188470 Vib (Bot) 12 0.291812D+00 -0.534897 -1.231645 Vib (V=0) 0.622121D+04 3.793875 8.735720 Vib (V=0) 1 0.317447D+02 1.501672 3.457727 Vib (V=0) 2 0.493126D+01 0.692958 1.595595 Vib (V=0) 3 0.280868D+01 0.448502 1.032714 Vib (V=0) 4 0.253236D+01 0.403526 0.929152 Vib (V=0) 5 0.144818D+01 0.160823 0.370308 Vib (V=0) 6 0.132455D+01 0.122069 0.281074 Vib (V=0) 7 0.124999D+01 0.096905 0.223132 Vib (V=0) 8 0.115932D+01 0.064205 0.147837 Vib (V=0) 9 0.113528D+01 0.055101 0.126876 Vib (V=0) 10 0.111516D+01 0.047336 0.108995 Vib (V=0) 11 0.108552D+01 0.035638 0.082060 Vib (V=0) 12 0.107893D+01 0.032991 0.075965 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623918D+08 7.795127 17.948944 Rotational 0.640768D+06 5.806700 13.370422 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000699 0.000000080 0.000000576 2 6 -0.000000326 0.000000839 0.000000838 3 7 -0.000000205 -0.000000330 -0.000000202 4 6 0.000000478 0.000000195 -0.000000536 5 6 -0.000000295 0.000000021 0.000000303 6 6 0.000000149 0.000000039 -0.000000119 7 6 -0.000000421 -0.000000843 -0.000000083 8 6 0.000000299 -0.000000614 0.000000410 9 6 0.000000289 -0.000000590 -0.000000582 10 1 0.000000293 -0.000000307 -0.000000123 11 1 0.000000320 -0.000000979 -0.000000163 12 1 0.000000175 -0.000000719 0.000000108 13 1 -0.000000212 -0.000000112 0.000000346 14 1 -0.000000142 0.000000403 -0.000000011 15 1 -0.000000119 0.000000462 -0.000000156 16 1 0.000000472 0.000000222 -0.000000528 17 8 -0.000000324 0.000000058 0.000000203 18 1 0.000000111 0.000000538 -0.000000072 19 1 0.000000044 0.000001006 -0.000000141 20 1 0.000000112 0.000000631 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001006 RMS 0.000000419 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001196 RMS 0.000000202 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 --- 0.00004 0.00091 0.00157 0.01521 0.01600 Eigenvalues --- 0.01716 0.01904 0.02240 0.02534 0.02559 Eigenvalues --- 0.02794 0.02873 0.02912 0.03944 0.04479 Eigenvalues --- 0.05302 0.05382 0.06206 0.07833 0.10142 Eigenvalues --- 0.11097 0.11564 0.11799 0.12401 0.12494 Eigenvalues --- 0.12751 0.13325 0.14005 0.17208 0.17923 Eigenvalues --- 0.18231 0.19623 0.21626 0.22615 0.24947 Eigenvalues --- 0.28694 0.30198 0.31215 0.33342 0.33955 Eigenvalues --- 0.34988 0.35269 0.35500 0.35927 0.36006 Eigenvalues --- 0.36171 0.41301 0.41796 0.42098 0.42433 Eigenvalues --- 0.46216 0.46857 0.51171 1.02215 Angle between quadratic step and forces= 87.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014682 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81016 -0.00000 0.00000 -0.00000 -0.00000 2.81016 R2 2.05616 -0.00000 0.00000 -0.00000 -0.00000 2.05615 R3 2.06766 0.00000 0.00000 -0.00000 -0.00000 2.06766 R4 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06619 R5 3.11009 0.00000 0.00000 0.00001 0.00001 3.11010 R6 2.20581 -0.00000 0.00000 -0.00000 -0.00000 2.20581 R7 2.78131 -0.00000 0.00000 -0.00000 -0.00000 2.78131 R8 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 R9 1.93554 -0.00000 0.00000 -0.00000 -0.00000 1.93554 R10 2.62016 -0.00000 0.00000 -0.00000 -0.00000 2.62016 R11 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R12 2.62596 -0.00000 0.00000 -0.00000 -0.00000 2.62596 R13 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R14 2.62985 0.00000 0.00000 0.00000 0.00000 2.62985 R15 2.04499 -0.00000 0.00000 -0.00000 -0.00000 2.04499 R16 2.62944 -0.00000 0.00000 -0.00000 -0.00000 2.62944 R17 2.04558 0.00000 0.00000 0.00000 0.00000 2.04558 R18 2.62632 0.00000 0.00000 0.00000 0.00000 2.62632 R19 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 R20 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 A1 1.89927 0.00000 0.00000 0.00000 0.00000 1.89928 A2 1.92189 -0.00000 0.00000 0.00001 0.00001 1.92190 A3 1.93323 -0.00000 0.00000 -0.00002 -0.00002 1.93322 A4 1.91041 -0.00000 0.00000 0.00000 0.00000 1.91042 A5 1.91674 0.00000 0.00000 -0.00001 -0.00001 1.91673 A6 1.88224 0.00000 0.00000 -0.00000 -0.00000 1.88224 A7 1.94715 -0.00000 0.00000 -0.00001 -0.00001 1.94714 A8 2.31508 0.00000 0.00000 0.00000 0.00000 2.31509 A9 2.02096 0.00000 0.00000 0.00000 0.00000 2.02096 A10 2.00379 -0.00000 0.00000 -0.00000 -0.00000 2.00379 A11 1.88256 -0.00000 0.00000 -0.00002 -0.00002 1.88255 A12 1.86977 0.00000 0.00000 0.00002 0.00002 1.86978 A13 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A14 1.92282 0.00000 0.00000 0.00001 0.00001 1.92282 A15 1.85120 -0.00000 0.00000 -0.00000 -0.00000 1.85120 A16 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A17 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A18 2.13789 -0.00000 0.00000 -0.00000 -0.00000 2.13789 A19 2.06718 -0.00000 0.00000 0.00000 0.00000 2.06718 A20 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A21 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A22 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A23 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A24 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A25 2.10203 0.00000 0.00000 0.00000 0.00000 2.10204 A26 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A27 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A28 2.09614 -0.00000 0.00000 -0.00000 -0.00000 2.09614 A29 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A30 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A31 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 A32 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A33 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09984 D1 3.08313 0.00000 0.00000 0.00018 0.00018 3.08331 D2 -0.05877 0.00000 0.00000 0.00018 0.00018 -0.05859 D3 -1.10607 0.00000 0.00000 0.00019 0.00019 -1.10588 D4 2.03521 -0.00000 0.00000 0.00019 0.00019 2.03540 D5 0.97440 -0.00000 0.00000 0.00019 0.00019 0.97459 D6 -2.16750 -0.00000 0.00000 0.00019 0.00019 -2.16731 D7 3.04604 -0.00000 0.00000 0.00019 0.00019 3.04623 D8 0.89026 -0.00000 0.00000 0.00021 0.00021 0.89047 D9 -1.09597 0.00000 0.00000 0.00021 0.00021 -1.09576 D10 -0.09530 -0.00000 0.00000 0.00019 0.00019 -0.09511 D11 -2.25108 0.00000 0.00000 0.00021 0.00021 -2.25087 D12 2.04588 0.00000 0.00000 0.00021 0.00021 2.04609 D13 -1.56319 0.00000 0.00000 0.00004 0.00004 -1.56316 D14 1.55065 0.00000 0.00000 0.00004 0.00004 1.55069 D15 0.56891 0.00000 0.00000 0.00001 0.00001 0.56893 D16 -2.60042 0.00000 0.00000 0.00001 0.00001 -2.60041 D17 2.60763 -0.00000 0.00000 0.00001 0.00001 2.60765 D18 -0.56170 -0.00000 0.00000 0.00001 0.00001 -0.56169 D19 3.12103 -0.00000 0.00000 -0.00000 -0.00000 3.12103 D20 -0.02247 -0.00000 0.00000 0.00000 0.00000 -0.02247 D21 0.00827 0.00000 0.00000 0.00000 0.00000 0.00827 D22 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13523 D23 -3.12100 -0.00000 0.00000 -0.00000 -0.00000 -3.12100 D24 0.02019 -0.00000 0.00000 -0.00000 -0.00000 0.02019 D25 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D26 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D27 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D28 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D29 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D30 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D31 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D32 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D33 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D34 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D35 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D36 3.14040 0.00000 0.00000 -0.00000 -0.00000 3.14040 D37 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D38 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D39 0.00442 0.00000 0.00000 0.00000 0.00000 0.00442 D40 -3.13677 0.00000 0.00000 0.00000 0.00000 -3.13677 D41 -3.13689 0.00000 0.00000 0.00000 0.00000 -3.13689 D42 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000756 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-3.337638D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4871 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.6458 -DE/DX = 0.0 ! ! R6 R(2,17) 1.1673 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4718 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0239 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0242 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3865 -DE/DX = 0.0 ! ! R11 R(4,9) 1.3861 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3896 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0847 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3917 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0822 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3914 -DE/DX = 0.0 ! ! R17 R(7,12) 1.0825 -DE/DX = 0.0 ! ! R18 R(8,9) 1.3898 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0822 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.8203 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.1162 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.766 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.4586 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.8212 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.8443 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5634 -DE/DX = 0.0 ! ! A8 A(1,2,17) 132.6444 -DE/DX = 0.0 ! ! A9 A(3,2,17) 115.7922 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.8088 -DE/DX = 0.0 ! ! A11 A(2,3,15) 107.8628 -DE/DX = 0.0 ! ! A12 A(2,3,16) 107.1298 -DE/DX = 0.0 ! ! A13 A(4,3,15) 110.387 -DE/DX = 0.0 ! ! A14 A(4,3,16) 110.1692 -DE/DX = 0.0 ! ! A15 A(15,3,16) 106.066 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.696 -DE/DX = 0.0 ! ! A17 A(3,4,9) 118.7919 -DE/DX = 0.0 ! ! A18 A(5,4,9) 122.4921 -DE/DX = 0.0 ! ! A19 A(4,5,6) 118.4409 -DE/DX = 0.0 ! ! A20 A(4,5,14) 121.2664 -DE/DX = 0.0 ! ! A21 A(6,5,14) 120.2926 -DE/DX = 0.0 ! ! A22 A(5,6,7) 120.0909 -DE/DX = 0.0 ! ! A23 A(5,6,13) 119.5961 -DE/DX = 0.0 ! ! A24 A(7,6,13) 120.313 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.4377 -DE/DX = 0.0 ! ! A26 A(6,7,12) 119.7778 -DE/DX = 0.0 ! ! A27 A(8,7,12) 119.7844 -DE/DX = 0.0 ! ! A28 A(7,8,9) 120.1002 -DE/DX = 0.0 ! ! A29 A(7,8,11) 120.3127 -DE/DX = 0.0 ! ! A30 A(9,8,11) 119.5871 -DE/DX = 0.0 ! ! A31 A(4,9,8) 118.4365 -DE/DX = 0.0 ! ! A32 A(4,9,10) 121.2511 -DE/DX = 0.0 ! ! A33 A(8,9,10) 120.3124 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 176.6506 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) -3.3671 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -63.3733 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 116.609 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 55.8292 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -124.1885 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 174.5254 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 51.0082 -DE/DX = 0.0 ! ! D9 D(1,2,3,16) -62.7943 -DE/DX = 0.0 ! ! D10 D(17,2,3,4) -5.4601 -DE/DX = 0.0 ! ! D11 D(17,2,3,15) -128.9773 -DE/DX = 0.0 ! ! D12 D(17,2,3,16) 117.2202 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -89.5644 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 88.846 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 32.5964 -DE/DX = 0.0 ! ! D16 D(15,3,4,9) -148.9932 -DE/DX = 0.0 ! ! D17 D(16,3,4,5) 149.4065 -DE/DX = 0.0 ! ! D18 D(16,3,4,9) -32.1831 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 178.8221 -DE/DX = 0.0 ! ! D20 D(3,4,5,14) -1.2874 -DE/DX = 0.0 ! ! D21 D(9,4,5,6) 0.4737 -DE/DX = 0.0 ! ! D22 D(9,4,5,14) -179.6358 -DE/DX = 0.0 ! ! D23 D(3,4,9,8) -178.8199 -DE/DX = 0.0 ! ! D24 D(3,4,9,10) 1.1569 -DE/DX = 0.0 ! ! D25 D(5,4,9,8) -0.4731 -DE/DX = 0.0 ! ! D26 D(5,4,9,10) 179.5038 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.2544 -DE/DX = 0.0 ! ! D28 D(4,5,6,13) 179.6757 -DE/DX = 0.0 ! ! D29 D(14,5,6,7) 179.854 -DE/DX = 0.0 ! ! D30 D(14,5,6,13) -0.2159 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.0529 -DE/DX = 0.0 ! ! D32 D(5,6,7,12) 179.9556 -DE/DX = 0.0 ! ! D33 D(13,6,7,8) -179.8767 -DE/DX = 0.0 ! ! D34 D(13,6,7,12) 0.026 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) -0.0523 -DE/DX = 0.0 ! ! D36 D(6,7,8,11) 179.9317 -DE/DX = 0.0 ! ! D37 D(12,7,8,9) -179.955 -DE/DX = 0.0 ! ! D38 D(12,7,8,11) 0.029 -DE/DX = 0.0 ! ! D39 D(7,8,9,4) 0.2533 -DE/DX = 0.0 ! ! D40 D(7,8,9,10) -179.7238 -DE/DX = 0.0 ! ! D41 D(11,8,9,4) -179.7308 -DE/DX = 0.0 ! ! D42 D(11,8,9,10) 0.2921 -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 0.245743D+01 0.624618D+01 0.208350D+02 x -0.666445D-01 -0.169393D+00 -0.565036D+00 y -0.126926D+01 -0.322614D+01 -0.107612D+02 z -0.210322D+01 -0.534584D+01 -0.178318D+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 0.989812D+02 0.146675D+02 0.163198D+02 aniso 0.535017D+02 0.792814D+01 0.882124D+01 xx 0.924700D+02 0.137026D+02 0.152462D+02 yx 0.122911D+02 0.182136D+01 0.202654D+01 yy 0.774737D+02 0.114804D+02 0.127737D+02 zx 0.120703D+02 0.178864D+01 0.199013D+01 zy 0.351733D+01 0.521215D+00 0.579929D+00 zz 0.127000D+03 0.188194D+02 0.209395D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.19269020 -0.31363931 -0.26476057 6 0.64802438 0.49847474 -2.91620186 7 2.60084191 2.91523433 -3.05208861 6 3.33446967 3.67966110 -5.62369339 6 5.44510937 2.57195289 -6.71153901 6 6.10144776 3.26642275 -9.15747543 6 4.64873670 5.02762222 -10.46282279 6 2.53353692 6.10808328 -9.33476629 6 1.85459426 5.43148095 -6.88961068 1 0.20236865 6.26325580 -6.00717835 1 1.40782601 7.47876845 -10.35255987 1 5.16954426 5.56267138 -12.36726032 1 7.74790578 2.43130729 -10.03710264 1 6.57039359 1.19653446 -5.69008730 1 4.16807848 2.47130741 -2.00797422 1 1.74674937 4.39055058 -2.13540923 8 -0.10101768 -0.24039656 -4.85491750 1 -1.19022286 -1.83525908 -0.26528298 1 1.95394858 -0.98387991 0.58610096 1 -0.50131849 1.26344959 0.87552890 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.245743D+01 0.624618D+01 0.208350D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.245743D+01 0.624618D+01 0.208350D+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 0.989812D+02 0.146675D+02 0.163198D+02 aniso 0.535017D+02 0.792814D+01 0.882124D+01 xx 0.916561D+02 0.135820D+02 0.151120D+02 yx -0.480415D+01 -0.711902D+00 -0.792098D+00 yy 0.875108D+02 0.129678D+02 0.144286D+02 zx -0.158458D+02 -0.234811D+01 -0.261263D+01 zy -0.202664D+02 -0.300316D+01 -0.334147D+01 zz 0.117777D+03 0.174527D+02 0.194188D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\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) N-protonated acetanilide C1\\1,1\C,0.1 044737702,0.213707814,0.0314214161\C,0.3866252936,0.5686010384,1.44769 34107\N,1.4312049429,-0.4971176196,2.1417580608\C,1.8592285264,-0.1435 491244,3.5048443813\C,2.9868758736,0.6472643095,3.6644830754\C,3.37193 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UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 1 hours 0 minutes 34.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 48.9 seconds. File lengths (MBytes): RWF= 185 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Mon May 4 20:08:21 2026.