Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384979/Gau-121233.inp" -scrdir="/scratch/webmo-1704971/384979/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 121234. 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 11-May-2026 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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; --------------------- C7H9ON 4-aminoanisole --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 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 H 8 B8 7 A7 6 D6 0 H 7 B9 8 A8 3 D7 0 N 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 11 B12 6 A11 7 D10 0 H 5 B13 6 A12 7 D11 0 H 4 B14 5 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.41478 B2 1.37286 B3 1.39736 B4 1.39806 B5 1.39931 B6 1.40632 B7 1.38849 B8 1.08579 B9 1.08798 B10 1.40767 B11 1.01369 B12 1.01372 B13 1.08804 B14 1.08432 B15 1.09204 B16 1.0992 B17 1.09911 A1 117.78771 A2 125.05783 A3 120.08503 A4 121.33705 A5 117.96286 A6 120.9801 A7 120.7944 A8 119.491 A9 120.73535 A10 113.68511 A11 113.66887 A12 119.54988 A13 118.85967 A14 106.09014 A15 111.76463 A16 111.75021 D1 0.44792 D2 179.80016 D3 0.0829 D4 -0.02733 D5 -0.05971 D6 -179.8394 D7 -179.58569 D8 -176.95137 D9 -155.93805 D10 -28.99935 D11 -179.68661 D12 179.90206 D13 179.7416 D14 -61.41371 D15 60.87838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4148 estimate D2E/DX2 ! ! R2 R(1,16) 1.092 estimate D2E/DX2 ! ! R3 R(1,17) 1.0992 estimate D2E/DX2 ! ! R4 R(1,18) 1.0991 estimate D2E/DX2 ! ! R5 R(2,3) 1.3729 estimate D2E/DX2 ! ! R6 R(3,4) 1.3974 estimate D2E/DX2 ! ! R7 R(3,8) 1.4011 estimate D2E/DX2 ! ! R8 R(4,5) 1.3981 estimate D2E/DX2 ! ! R9 R(4,15) 1.0843 estimate D2E/DX2 ! ! R10 R(5,6) 1.3993 estimate D2E/DX2 ! ! R11 R(5,14) 1.088 estimate D2E/DX2 ! ! R12 R(6,7) 1.4063 estimate D2E/DX2 ! ! R13 R(6,11) 1.4077 estimate D2E/DX2 ! ! R14 R(7,8) 1.3885 estimate D2E/DX2 ! ! R15 R(7,10) 1.088 estimate D2E/DX2 ! ! R16 R(8,9) 1.0858 estimate D2E/DX2 ! ! R17 R(11,12) 1.0137 estimate D2E/DX2 ! ! R18 R(11,13) 1.0137 estimate D2E/DX2 ! ! A1 A(2,1,16) 106.0901 estimate D2E/DX2 ! ! A2 A(2,1,17) 111.7646 estimate D2E/DX2 ! ! A3 A(2,1,18) 111.7502 estimate D2E/DX2 ! ! A4 A(16,1,17) 109.131 estimate D2E/DX2 ! ! A5 A(16,1,18) 109.1529 estimate D2E/DX2 ! ! A6 A(17,1,18) 108.8704 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.7877 estimate D2E/DX2 ! ! A8 A(2,3,4) 125.0578 estimate D2E/DX2 ! ! A9 A(2,3,8) 115.9406 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.0014 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.085 estimate D2E/DX2 ! ! A12 A(3,4,15) 121.0551 estimate D2E/DX2 ! ! A13 A(5,4,15) 118.8597 estimate D2E/DX2 ! ! A14 A(4,5,6) 121.3371 estimate D2E/DX2 ! ! A15 A(4,5,14) 119.1122 estimate D2E/DX2 ! ! A16 A(6,5,14) 119.5499 estimate D2E/DX2 ! ! A17 A(5,6,7) 117.9629 estimate D2E/DX2 ! ! A18 A(5,6,11) 121.2269 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.7354 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.9801 estimate D2E/DX2 ! ! A21 A(6,7,10) 119.5281 estimate D2E/DX2 ! ! A22 A(8,7,10) 119.491 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.6335 estimate D2E/DX2 ! ! A24 A(3,8,9) 118.5721 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.7944 estimate D2E/DX2 ! ! A26 A(6,11,12) 113.6851 estimate D2E/DX2 ! ! A27 A(6,11,13) 113.6689 estimate D2E/DX2 ! ! A28 A(12,11,13) 110.0463 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 179.7416 estimate D2E/DX2 ! ! D2 D(17,1,2,3) -61.4137 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 60.8784 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.4479 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -179.697 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 179.8002 estimate D2E/DX2 ! ! D7 D(2,3,4,15) -0.015 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -0.0509 estimate D2E/DX2 ! ! D9 D(8,3,4,15) -179.866 estimate D2E/DX2 ! ! D10 D(2,3,8,7) -179.8996 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.033 estimate D2E/DX2 ! ! D12 D(4,3,8,7) -0.0352 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 179.8974 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0829 estimate D2E/DX2 ! ! D15 D(3,4,5,14) 179.7436 estimate D2E/DX2 ! ! D16 D(15,4,5,6) 179.9021 estimate D2E/DX2 ! ! D17 D(15,4,5,14) -0.4372 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -0.0273 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 176.8483 estimate D2E/DX2 ! ! D20 D(14,5,6,7) -179.6866 estimate D2E/DX2 ! ! D21 D(14,5,6,11) -2.811 estimate D2E/DX2 ! ! D22 D(5,6,7,8) -0.0597 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 179.6176 estimate D2E/DX2 ! ! D24 D(11,6,7,8) -176.9514 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 2.726 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 27.2727 estimate D2E/DX2 ! ! D27 D(5,6,11,13) 154.2113 estimate D2E/DX2 ! ! D28 D(7,6,11,12) -155.9381 estimate D2E/DX2 ! ! D29 D(7,6,11,13) -28.9994 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 0.0918 estimate D2E/DX2 ! ! D31 D(6,7,8,9) -179.8394 estimate D2E/DX2 ! ! D32 D(10,7,8,3) -179.5857 estimate D2E/DX2 ! ! D33 D(10,7,8,9) 0.4832 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= 89 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.414775 3 6 0 1.214544 0.000000 2.054799 4 6 0 2.457871 0.008942 1.417087 5 6 0 3.633539 0.012214 2.173638 6 6 0 3.598787 0.004969 3.572502 7 6 0 2.340679 -0.005172 4.200827 8 6 0 1.169392 -0.006664 3.455181 9 1 0 0.199601 -0.011890 3.943455 10 1 0 2.283985 -0.017281 5.287263 11 7 0 4.782578 -0.057907 4.331599 12 1 0 5.590485 0.331410 3.859067 13 1 0 4.694089 0.344921 5.257622 14 1 0 4.593087 0.014941 1.660718 15 1 0 2.531619 0.016450 0.335308 16 1 0 -1.049253 -0.004732 -0.302659 17 1 0 0.488456 0.896402 -0.407578 18 1 0 0.496816 -0.891810 -0.407286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414775 0.000000 3 C 2.386906 1.372862 0.000000 4 C 2.837137 2.457888 1.397361 0.000000 5 C 4.234083 3.711958 2.421943 1.398061 0.000000 6 C 5.070903 4.196078 2.826315 2.438753 1.399314 7 C 4.808925 3.638803 2.423560 2.786241 2.404430 8 C 3.647711 2.351760 1.401125 2.411275 2.777540 9 H 3.948521 2.536573 2.144125 3.388620 3.863258 10 H 5.759517 4.495892 3.404824 3.874169 3.393645 11 N 6.452841 5.602166 4.232970 3.728687 2.445813 12 H 6.801158 6.110476 4.744899 3.985037 2.602344 13 H 7.056631 6.076258 4.741759 4.456822 3.278173 14 H 4.884123 4.599691 3.401481 2.149079 1.088038 15 H 2.553781 2.752202 2.166011 1.084316 2.143292 16 H 1.092042 2.012594 3.268395 3.906102 5.297251 17 H 1.099202 2.088803 2.719199 2.827646 4.163654 18 H 1.099106 2.088554 2.715202 2.825850 4.161425 6 7 8 9 10 6 C 0.000000 7 C 1.406318 0.000000 8 C 2.432254 1.388490 0.000000 9 H 3.419408 2.156502 1.085786 0.000000 10 H 2.160927 1.087982 2.144518 2.480021 0.000000 11 N 1.407673 2.445966 3.718312 4.599614 2.675427 12 H 2.038515 3.285015 4.452357 5.402462 3.618600 13 H 2.038354 2.603444 3.974406 4.696251 2.437349 14 H 2.154913 3.394982 3.865521 4.951194 4.299398 15 H 3.408578 3.870292 3.404380 4.296258 4.958258 16 H 6.051548 5.636757 4.363914 4.425965 6.508292 17 H 5.129313 5.047867 4.024936 4.454202 6.040692 18 H 5.124953 5.041891 4.019265 4.448768 6.032135 11 12 13 14 15 11 N 0.000000 12 H 1.013690 0.000000 13 H 1.013716 1.661223 0.000000 14 H 2.678585 2.434686 3.613421 0.000000 15 H 4.587230 4.676830 5.386404 2.450788 0.000000 16 H 7.449122 7.843409 8.001560 5.974214 3.637319 17 H 6.466064 6.674892 7.077145 4.680045 2.345359 18 H 6.443615 6.755997 7.158057 4.677422 2.348788 16 17 18 16 H 0.000000 17 H 1.785384 0.000000 18 H 1.785548 1.788231 0.000000 Stoichiometry C7H9NO Framework group C1[X(C7H9NO)] Deg. of freedom 48 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 3.205070 -0.496896 0.004037 2 8 0 2.287848 0.580263 0.008690 3 6 0 0.948205 0.280193 0.000731 4 6 0 0.414988 -1.011428 -0.002727 5 6 0 -0.970616 -1.197602 -0.006709 6 6 0 -1.851033 -0.109971 -0.009065 7 6 0 -1.300472 1.184095 -0.006714 8 6 0 0.074720 1.375717 -0.000953 9 1 0 0.496545 2.376205 0.003463 10 1 0 -1.961611 2.048117 -0.014780 11 7 0 -3.244196 -0.298951 -0.079251 12 1 0 -3.554580 -1.185533 0.301802 13 1 0 -3.778863 0.460282 0.327340 14 1 0 -1.368654 -2.210195 -0.013620 15 1 0 1.060143 -1.882924 0.000612 16 1 0 4.200167 -0.047086 0.007004 17 1 0 3.093675 -1.130926 0.895015 18 1 0 3.094589 -1.122039 -0.893194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8573189 0.9844784 0.8236142 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 315 symmetry adapted cartesian basis functions of A symmetry. There are 297 symmetry adapted basis functions of A symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.3387137194 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 297 RedAO= T EigKep= 1.92D-06 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 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) = -402.251080260 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14956 -14.31864 -10.22400 -10.22207 -10.20805 Alpha occ. eigenvalues -- -10.17247 -10.17074 -10.17027 -10.16898 -1.06255 Alpha occ. eigenvalues -- -0.91820 -0.83816 -0.75198 -0.74021 -0.68774 Alpha occ. eigenvalues -- -0.61943 -0.59079 -0.53680 -0.51743 -0.50427 Alpha occ. eigenvalues -- -0.46734 -0.46129 -0.44826 -0.42467 -0.40988 Alpha occ. eigenvalues -- -0.39983 -0.38479 -0.36085 -0.34604 -0.32974 Alpha occ. eigenvalues -- -0.28539 -0.25522 -0.19594 Alpha virt. eigenvalues -- -0.01554 -0.00252 0.00625 0.01267 0.02107 Alpha virt. eigenvalues -- 0.02954 0.03502 0.04842 0.04950 0.06451 Alpha virt. eigenvalues -- 0.07427 0.07783 0.08510 0.08841 0.10431 Alpha virt. eigenvalues -- 0.10502 0.11591 0.12524 0.13542 0.13787 Alpha virt. eigenvalues -- 0.14182 0.14650 0.15423 0.15744 0.16178 Alpha virt. eigenvalues -- 0.16799 0.17235 0.18553 0.19023 0.19453 Alpha virt. eigenvalues -- 0.20220 0.20663 0.21003 0.21083 0.21599 Alpha virt. eigenvalues -- 0.22350 0.22531 0.22768 0.23737 0.24406 Alpha virt. eigenvalues -- 0.24905 0.25960 0.27293 0.27879 0.28671 Alpha virt. eigenvalues -- 0.28989 0.29307 0.29514 0.33374 0.33643 Alpha virt. eigenvalues -- 0.34384 0.35517 0.36999 0.38234 0.40042 Alpha virt. eigenvalues -- 0.42637 0.46820 0.48060 0.50422 0.50482 Alpha virt. eigenvalues -- 0.51805 0.52734 0.52937 0.53537 0.53628 Alpha virt. eigenvalues -- 0.55071 0.55990 0.57109 0.58612 0.59030 Alpha virt. eigenvalues -- 0.60058 0.60286 0.62116 0.63498 0.64161 Alpha virt. eigenvalues -- 0.65344 0.65508 0.66892 0.68010 0.68840 Alpha virt. eigenvalues -- 0.70109 0.70426 0.72443 0.73071 0.75224 Alpha virt. eigenvalues -- 0.75912 0.76082 0.77429 0.79104 0.80712 Alpha virt. eigenvalues -- 0.82390 0.82539 0.82966 0.83263 0.84305 Alpha virt. eigenvalues -- 0.85001 0.85602 0.86952 0.87800 0.88305 Alpha virt. eigenvalues -- 0.90051 0.92140 0.98209 0.99737 1.00765 Alpha virt. eigenvalues -- 1.04331 1.05816 1.09165 1.12594 1.14816 Alpha virt. eigenvalues -- 1.15244 1.16898 1.17404 1.18349 1.21744 Alpha virt. eigenvalues -- 1.22970 1.24724 1.27642 1.29287 1.30774 Alpha virt. eigenvalues -- 1.32181 1.34156 1.35364 1.36674 1.37443 Alpha virt. eigenvalues -- 1.39262 1.42506 1.43391 1.44115 1.46359 Alpha virt. eigenvalues -- 1.49025 1.52567 1.54955 1.55845 1.58209 Alpha virt. eigenvalues -- 1.61680 1.64045 1.65621 1.68697 1.69680 Alpha virt. eigenvalues -- 1.73628 1.75139 1.78257 1.80259 1.83444 Alpha virt. eigenvalues -- 1.86519 1.88324 1.90145 1.92604 1.94460 Alpha virt. eigenvalues -- 1.98536 2.01239 2.03864 2.13689 2.15874 Alpha virt. eigenvalues -- 2.16941 2.20430 2.22516 2.24868 2.27638 Alpha virt. eigenvalues -- 2.31135 2.32493 2.36668 2.39157 2.39429 Alpha virt. eigenvalues -- 2.49008 2.49611 2.53986 2.59936 2.60176 Alpha virt. eigenvalues -- 2.62986 2.63834 2.65022 2.65942 2.71738 Alpha virt. eigenvalues -- 2.75074 2.76816 2.77629 2.79380 2.81608 Alpha virt. eigenvalues -- 2.82790 2.85292 2.87031 2.90311 2.93646 Alpha virt. eigenvalues -- 2.97114 3.02536 3.05283 3.10415 3.10633 Alpha virt. eigenvalues -- 3.11070 3.12710 3.15393 3.19373 3.20346 Alpha virt. eigenvalues -- 3.27833 3.28436 3.30376 3.31824 3.32453 Alpha virt. eigenvalues -- 3.34579 3.35660 3.38112 3.41613 3.42458 Alpha virt. eigenvalues -- 3.42845 3.46610 3.48116 3.50049 3.53658 Alpha virt. eigenvalues -- 3.58051 3.58904 3.60256 3.60657 3.62124 Alpha virt. eigenvalues -- 3.63249 3.66763 3.67943 3.74880 3.77507 Alpha virt. eigenvalues -- 3.78240 3.81829 3.82256 3.88422 3.92571 Alpha virt. eigenvalues -- 3.95201 3.96064 3.96361 4.00217 4.04414 Alpha virt. eigenvalues -- 4.06758 4.13185 4.15964 4.24079 4.32751 Alpha virt. eigenvalues -- 4.52978 4.54838 4.74665 4.81010 4.85380 Alpha virt. eigenvalues -- 5.00439 5.02420 5.04319 5.09697 5.11101 Alpha virt. eigenvalues -- 5.25811 5.35261 5.36096 5.51017 5.89719 Alpha virt. eigenvalues -- 6.99068 7.04303 7.08927 7.45013 7.52103 Alpha virt. eigenvalues -- 23.67782 23.98897 24.00176 24.02096 24.10197 Alpha virt. eigenvalues -- 24.13098 24.15563 35.70959 50.05498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.872723 0.201935 -0.111488 -0.204299 0.016258 -0.021835 2 O 0.201935 8.436694 0.494581 0.036680 0.084922 -0.048308 3 C -0.111488 0.494581 6.050842 0.055364 -0.089677 -0.535639 4 C -0.204299 0.036680 0.055364 7.130794 -0.423733 0.214738 5 C 0.016258 0.084922 -0.089677 -0.423733 6.819745 0.101282 6 C -0.021835 -0.048308 -0.535639 0.214738 0.101282 5.437338 7 C 0.056895 0.039869 0.074810 -0.743497 0.488388 -0.020115 8 C 0.098349 -0.666020 -0.054328 -0.672945 -0.946928 0.532201 9 H -0.000489 0.004854 -0.053172 0.050984 -0.013919 0.032431 10 H 0.000109 -0.000470 0.033446 -0.009265 -0.006384 -0.125073 11 N 0.001767 0.000708 0.008064 0.050918 -0.101447 0.185249 12 H 0.000001 -0.000019 0.002274 0.000630 -0.050670 -0.013073 13 H 0.000004 -0.000015 0.003021 -0.010766 0.050134 -0.013854 14 H 0.000336 -0.000465 0.014908 0.007296 0.423510 -0.098249 15 H 0.002109 -0.007852 -0.133338 0.460827 -0.033455 0.046089 16 H 0.403246 -0.054851 0.029216 -0.019081 -0.004346 0.000285 17 H 0.418203 -0.033526 -0.057090 0.030592 0.022775 -0.000515 18 H 0.410875 -0.034557 -0.040328 0.037522 0.007193 0.002394 7 8 9 10 11 12 1 C 0.056895 0.098349 -0.000489 0.000109 0.001767 0.000001 2 O 0.039869 -0.666020 0.004854 -0.000470 0.000708 -0.000019 3 C 0.074810 -0.054328 -0.053172 0.033446 0.008064 0.002274 4 C -0.743497 -0.672945 0.050984 -0.009265 0.050918 0.000630 5 C 0.488388 -0.946928 -0.013919 -0.006384 -0.101447 -0.050670 6 C -0.020115 0.532201 0.032431 -0.125073 0.185249 -0.013073 7 C 6.606921 -0.716626 -0.105924 0.445116 -0.075638 0.048925 8 C -0.716626 8.306781 0.429775 -0.002187 -0.004024 -0.008165 9 H -0.105924 0.429775 0.573565 -0.006869 -0.000864 0.000031 10 H 0.445116 -0.002187 -0.006869 0.599926 -0.007627 -0.000182 11 N -0.075638 -0.004024 -0.000864 -0.007627 6.738604 0.361293 12 H 0.048925 -0.008165 0.000031 -0.000182 0.361293 0.474101 13 H -0.042011 -0.005872 -0.000040 0.006672 0.361432 -0.039270 14 H 0.006737 -0.019845 0.000099 -0.000437 -0.008494 0.006830 15 H -0.008372 0.008468 -0.000411 0.000106 -0.001073 -0.000035 16 H -0.000146 0.013831 -0.000081 -0.000001 -0.000002 -0.000000 17 H 0.002618 -0.010230 0.000108 -0.000002 0.000029 0.000001 18 H -0.004921 -0.006324 0.000099 0.000000 -0.000023 -0.000001 13 14 15 16 17 18 1 C 0.000004 0.000336 0.002109 0.403246 0.418203 0.410875 2 O -0.000015 -0.000465 -0.007852 -0.054851 -0.033526 -0.034557 3 C 0.003021 0.014908 -0.133338 0.029216 -0.057090 -0.040328 4 C -0.010766 0.007296 0.460827 -0.019081 0.030592 0.037522 5 C 0.050134 0.423510 -0.033455 -0.004346 0.022775 0.007193 6 C -0.013854 -0.098249 0.046089 0.000285 -0.000515 0.002394 7 C -0.042011 0.006737 -0.008372 -0.000146 0.002618 -0.004921 8 C -0.005872 -0.019845 0.008468 0.013831 -0.010230 -0.006324 9 H -0.000040 0.000099 -0.000411 -0.000081 0.000108 0.000099 10 H 0.006672 -0.000437 0.000106 -0.000001 -0.000002 0.000000 11 N 0.361432 -0.008494 -0.001073 -0.000002 0.000029 -0.000023 12 H -0.039270 0.006830 -0.000035 -0.000000 0.000001 -0.000001 13 H 0.473927 -0.000193 0.000036 0.000000 0.000000 -0.000000 14 H -0.000193 0.604984 -0.006988 -0.000001 0.000036 0.000059 15 H 0.000036 -0.006988 0.591395 0.000187 -0.001259 -0.001302 16 H 0.000000 -0.000001 0.000187 0.555913 -0.028949 -0.028230 17 H 0.000000 0.000036 -0.001259 -0.028949 0.584453 -0.054230 18 H -0.000000 0.000059 -0.001302 -0.028230 -0.054230 0.583692 Mulliken charges: 1 1 C -0.144699 2 O -0.454160 3 C 0.308533 4 C 0.007241 5 C -0.343651 6 C 0.324655 7 C -0.053030 8 C -0.275911 9 H 0.089820 10 H 0.073120 11 N -0.508871 12 H 0.217330 13 H 0.216794 14 H 0.069878 15 H 0.084872 16 H 0.133010 17 H 0.126987 18 H 0.128082 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.243380 2 O -0.454160 3 C 0.308533 4 C 0.092113 5 C -0.273773 6 C 0.324655 7 C 0.020091 8 C -0.186091 11 N -0.074748 Electronic spatial extent (au): = 1380.4283 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4744 Y= -1.2172 Z= 1.0664 Tot= 1.6864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9179 YY= -49.4113 ZZ= -58.6170 XY= -3.3894 XZ= -4.5382 YZ= -0.4284 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7308 YY= 1.2375 ZZ= -7.9683 XY= -3.3894 XZ= -4.5382 YZ= -0.4284 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9140 YYY= 0.4217 ZZZ= 0.8043 XYY= -7.8407 XXY= -8.7639 XXZ= 17.8573 XZZ= 6.8172 YZZ= -0.0547 YYZ= 0.7900 XYZ= 1.5362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1217.5369 YYYY= -332.3543 ZZZZ= -76.1721 XXXY= -14.5318 XXXZ= -70.7043 YYYX= 11.2191 YYYZ= -1.0193 ZZZX= -3.8077 ZZZY= -0.3519 XXYY= -268.3050 XXZZ= -264.8040 YYZZ= -79.2024 XXYZ= -5.6619 YYXZ= -3.6412 ZZXY= -0.3216 N-N= 4.233387137194D+02 E-N=-1.783860074036D+03 KE= 4.004778065077D+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 -0.000564521 0.000009950 -0.003876048 2 8 0.001821118 -0.000046438 0.000425752 3 6 0.003088066 0.000070190 0.002755042 4 6 -0.001313802 0.000081289 0.001885354 5 6 -0.001420145 -0.000270840 0.002870932 6 6 -0.004341822 0.000242213 -0.003444075 7 6 0.000644792 -0.000195108 -0.002705792 8 6 0.002287779 0.000066771 -0.001630342 9 1 0.001816443 -0.000011549 -0.000657143 10 1 -0.000011260 0.000023285 -0.002137936 11 7 0.001336463 0.002340562 0.000811591 12 1 -0.001639222 -0.001110456 0.001161279 13 1 0.000342330 -0.001133359 -0.001948891 14 1 -0.001946255 -0.000007974 0.000918576 15 1 -0.000085230 -0.000038654 0.002212206 16 1 0.002305153 0.000007054 0.000666973 17 1 -0.001153794 -0.001641592 0.001354475 18 1 -0.001166091 0.001614657 0.001338045 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341822 RMS 0.001675765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005730675 RMS 0.001557624 Search for a local minimum. Step number 1 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01496 0.01590 0.01916 0.02051 0.02054 Eigenvalues --- 0.02091 0.02106 0.02106 0.02119 0.02122 Eigenvalues --- 0.02145 0.02176 0.04788 0.10021 0.10632 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22960 0.23993 0.24959 0.25000 0.25000 Eigenvalues --- 0.33771 0.33781 0.34578 0.35040 0.35047 Eigenvalues --- 0.35304 0.35478 0.41620 0.41829 0.43257 Eigenvalues --- 0.44372 0.45177 0.45356 0.45360 0.45584 Eigenvalues --- 0.45941 0.47108 0.50431 RFO step: Lambda=-4.58532687D-04 EMin= 1.49633052D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00620549 RMS(Int)= 0.00001259 Iteration 2 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67354 0.00052 0.00000 0.00119 0.00119 2.67473 R2 2.06366 -0.00240 0.00000 -0.00693 -0.00693 2.05673 R3 2.07719 -0.00235 0.00000 -0.00696 -0.00696 2.07023 R4 2.07701 -0.00233 0.00000 -0.00690 -0.00690 2.07011 R5 2.59433 -0.00106 0.00000 -0.00209 -0.00209 2.59224 R6 2.64063 -0.00508 0.00000 -0.01097 -0.01097 2.62966 R7 2.64774 -0.00483 0.00000 -0.01061 -0.01061 2.63713 R8 2.64195 -0.00374 0.00000 -0.00811 -0.00811 2.63385 R9 2.04906 -0.00221 0.00000 -0.00623 -0.00623 2.04283 R10 2.64432 -0.00573 0.00000 -0.01253 -0.01253 2.63179 R11 2.05609 -0.00215 0.00000 -0.00613 -0.00613 2.04997 R12 2.65756 -0.00502 0.00000 -0.01130 -0.01130 2.64625 R13 2.66012 0.00004 0.00000 0.00009 0.00009 2.66021 R14 2.62387 -0.00459 0.00000 -0.00968 -0.00968 2.61419 R15 2.05599 -0.00213 0.00000 -0.00608 -0.00608 2.04990 R16 2.05184 -0.00192 0.00000 -0.00543 -0.00543 2.04641 R17 1.91560 -0.00227 0.00000 -0.00501 -0.00501 1.91059 R18 1.91565 -0.00226 0.00000 -0.00498 -0.00498 1.91067 A1 1.85162 0.00016 0.00000 0.00093 0.00093 1.85256 A2 1.95066 -0.00060 0.00000 -0.00372 -0.00372 1.94694 A3 1.95041 -0.00059 0.00000 -0.00363 -0.00363 1.94677 A4 1.90470 0.00017 0.00000 0.00097 0.00097 1.90567 A5 1.90508 0.00016 0.00000 0.00092 0.00092 1.90599 A6 1.90015 0.00071 0.00000 0.00457 0.00457 1.90471 A7 2.05578 0.00083 0.00000 0.00333 0.00333 2.05911 A8 2.18267 -0.00038 0.00000 -0.00159 -0.00159 2.18108 A9 2.02355 0.00049 0.00000 0.00190 0.00190 2.02545 A10 2.07697 -0.00011 0.00000 -0.00031 -0.00031 2.07666 A11 2.09588 -0.00008 0.00000 -0.00022 -0.00022 2.09566 A12 2.11281 0.00011 0.00000 0.00053 0.00053 2.11334 A13 2.07449 -0.00002 0.00000 -0.00031 -0.00031 2.07419 A14 2.11773 0.00007 0.00000 0.00035 0.00035 2.11809 A15 2.07890 -0.00014 0.00000 -0.00086 -0.00086 2.07804 A16 2.08654 0.00008 0.00000 0.00051 0.00051 2.08705 A17 2.05884 -0.00003 0.00000 -0.00031 -0.00031 2.05853 A18 2.11581 0.00003 0.00000 0.00008 0.00007 2.11588 A19 2.10723 -0.00001 0.00000 -0.00006 -0.00006 2.10717 A20 2.11150 0.00018 0.00000 0.00067 0.00067 2.11217 A21 2.08616 0.00003 0.00000 0.00045 0.00045 2.08661 A22 2.08551 -0.00022 0.00000 -0.00112 -0.00112 2.08439 A23 2.10545 -0.00003 0.00000 -0.00019 -0.00019 2.10526 A24 2.06947 0.00025 0.00000 0.00157 0.00157 2.07104 A25 2.10826 -0.00022 0.00000 -0.00138 -0.00138 2.10688 A26 1.98418 0.00037 0.00000 0.00392 0.00391 1.98809 A27 1.98390 0.00033 0.00000 0.00372 0.00370 1.98760 A28 1.92067 -0.00012 0.00000 0.00187 0.00185 1.92252 D1 3.13708 0.00000 0.00000 0.00006 0.00006 3.13715 D2 -1.07187 -0.00003 0.00000 -0.00023 -0.00023 -1.07210 D3 1.06253 0.00003 0.00000 0.00038 0.00038 1.06291 D4 0.00782 -0.00002 0.00000 -0.00080 -0.00080 0.00702 D5 -3.13630 0.00003 0.00000 0.00137 0.00137 -3.13494 D6 3.13810 0.00005 0.00000 0.00242 0.00242 3.14052 D7 -0.00026 0.00001 0.00000 0.00041 0.00041 0.00015 D8 -0.00089 0.00001 0.00000 0.00019 0.00019 -0.00070 D9 -3.13925 -0.00004 0.00000 -0.00182 -0.00182 -3.14107 D10 -3.13984 -0.00004 0.00000 -0.00184 -0.00184 3.14150 D11 0.00058 -0.00001 0.00000 -0.00047 -0.00047 0.00011 D12 -0.00061 0.00000 0.00000 0.00018 0.00018 -0.00043 D13 3.13980 0.00003 0.00000 0.00156 0.00156 3.14136 D14 0.00145 -0.00004 0.00000 -0.00209 -0.00209 -0.00064 D15 3.13712 -0.00003 0.00000 -0.00132 -0.00132 3.13579 D16 3.13988 -0.00000 0.00000 -0.00012 -0.00012 3.13976 D17 -0.00763 0.00002 0.00000 0.00064 0.00064 -0.00699 D18 -0.00048 0.00007 0.00000 0.00349 0.00349 0.00302 D19 3.08658 -0.00005 0.00000 -0.00244 -0.00244 3.08414 D20 -3.13612 0.00005 0.00000 0.00273 0.00273 -3.13339 D21 -0.04906 -0.00006 0.00000 -0.00320 -0.00320 -0.05226 D22 -0.00104 -0.00006 0.00000 -0.00310 -0.00310 -0.00415 D23 3.13492 -0.00005 0.00000 -0.00270 -0.00270 3.13222 D24 -3.08838 0.00005 0.00000 0.00279 0.00279 -3.08559 D25 0.04758 0.00006 0.00000 0.00319 0.00319 0.05077 D26 0.47600 -0.00016 0.00000 -0.00156 -0.00157 0.47443 D27 2.69150 0.00029 0.00000 0.00778 0.00779 2.69929 D28 -2.72163 -0.00028 0.00000 -0.00766 -0.00767 -2.72930 D29 -0.50613 0.00017 0.00000 0.00168 0.00169 -0.50445 D30 0.00160 0.00003 0.00000 0.00132 0.00132 0.00292 D31 -3.13879 -0.00000 0.00000 -0.00009 -0.00009 -3.13888 D32 -3.13436 0.00002 0.00000 0.00091 0.00091 -3.13345 D33 0.00843 -0.00001 0.00000 -0.00049 -0.00049 0.00794 Item Value Threshold Converged? Maximum Force 0.005731 0.000450 NO RMS Force 0.001558 0.000300 NO Maximum Displacement 0.018789 0.001800 NO RMS Displacement 0.006210 0.001200 NO Predicted change in Energy=-2.296024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002910 -0.001466 0.000377 2 8 0 0.005466 -0.000218 1.415780 3 6 0 1.218053 0.002235 2.057135 4 6 0 2.456162 0.011607 1.421981 5 6 0 3.628119 0.014552 2.176373 6 6 0 3.593820 0.009043 3.568624 7 6 0 2.341018 -0.003325 4.194144 8 6 0 1.173623 -0.004953 3.451921 9 1 0 0.207357 -0.012012 3.940783 10 1 0 2.283916 -0.016703 5.277320 11 7 0 4.777542 -0.057085 4.327645 12 1 0 5.587136 0.325706 3.858360 13 1 0 4.692382 0.338789 5.254098 14 1 0 4.584439 0.016386 1.664288 15 1 0 2.530176 0.017844 0.343516 16 1 0 -1.043073 -0.008008 -0.300347 17 1 0 0.488120 0.893769 -0.403710 18 1 0 0.499112 -0.891368 -0.401968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415406 0.000000 3 C 2.388899 1.371754 0.000000 4 C 2.835414 2.450732 1.391554 0.000000 5 C 4.228162 3.701666 2.413045 1.393772 0.000000 6 C 5.062324 4.184627 2.815832 2.429475 1.392684 7 C 4.801504 3.629617 2.414102 2.774594 2.393397 8 C 3.644686 2.347442 1.395511 2.401215 2.766216 9 H 3.945720 2.533089 2.137718 3.376691 3.849085 10 H 5.748857 4.483648 3.392052 3.859289 3.379901 11 N 6.444024 5.590608 4.222403 3.719732 2.440138 12 H 6.795194 6.101432 4.736870 3.979649 2.600701 13 H 7.050426 6.067520 4.733371 4.448916 3.272641 14 H 4.874354 4.585742 3.389260 2.142032 1.084796 15 H 2.550527 2.743034 2.158333 1.081019 2.136552 16 H 1.088375 2.011116 3.266576 3.900185 5.287220 17 H 1.095518 2.083918 2.717240 2.825694 4.158058 18 H 1.095456 2.083757 2.713410 2.823508 4.154422 6 7 8 9 10 6 C 0.000000 7 C 1.400336 0.000000 8 C 2.423049 1.383369 0.000000 9 H 3.406915 2.148668 1.082915 0.000000 10 H 2.153173 1.084763 2.136579 2.469504 0.000000 11 N 1.407723 2.440770 3.709156 4.586750 2.668648 12 H 2.039003 3.279984 4.444505 5.390999 3.611365 13 H 2.038724 2.601818 3.968333 4.686502 2.434671 14 H 2.146596 3.381346 3.850941 4.933769 4.283399 15 H 3.395988 3.855330 3.391598 4.282138 4.940067 16 H 6.039040 5.626060 4.358127 4.421626 6.494560 17 H 5.119331 5.037685 4.017898 4.446784 6.027267 18 H 5.114055 5.030456 4.011628 4.440481 6.017049 11 12 13 14 15 11 N 0.000000 12 H 1.011040 0.000000 13 H 1.011081 1.657963 0.000000 14 H 2.671358 2.432085 3.605875 0.000000 15 H 4.574882 4.668396 5.375124 2.442220 0.000000 16 H 7.436416 7.833639 7.991720 5.960644 3.630887 17 H 6.456700 6.669926 7.070687 4.671857 2.344266 18 H 6.431969 6.746826 7.147579 4.667261 2.346835 16 17 18 16 H 0.000000 17 H 1.780011 0.000000 18 H 1.780165 1.785172 0.000000 Stoichiometry C7H9NO Framework group C1[X(C7H9NO)] Deg. of freedom 48 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 3.202477 -0.497008 0.002406 2 8 0 2.282543 0.578660 0.008071 3 6 0 0.943616 0.280415 0.002173 4 6 0 0.413135 -1.006054 -0.001027 5 6 0 -0.968182 -1.191915 -0.005730 6 6 0 -1.845018 -0.109914 -0.006580 7 6 0 -1.297091 1.178774 -0.006281 8 6 0 0.072854 1.370929 -0.000261 9 1 0 0.491294 2.369731 0.002471 10 1 0 -1.956080 2.040374 -0.015773 11 7 0 -3.237981 -0.299334 -0.080440 12 1 0 -3.551549 -1.184609 0.293946 13 1 0 -3.775799 0.457926 0.319051 14 1 0 -1.363966 -2.201902 -0.013674 15 1 0 1.056228 -1.874978 0.001196 16 1 0 4.193691 -0.047506 0.003859 17 1 0 3.091238 -1.126349 0.892191 18 1 0 3.089722 -1.117998 -0.892961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8945503 0.9881634 0.8272257 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 315 symmetry adapted cartesian basis functions of A symmetry. There are 297 symmetry adapted basis functions of A symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.4165653481 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 297 RedAO= T EigKep= 1.85D-06 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384979/Gau-121234.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000001 0.000002 -0.000105 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -402.251301665 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272400 0.000013775 -0.000943581 2 8 -0.000136610 0.000019280 0.000461833 3 6 -0.000201737 -0.000056488 -0.000062759 4 6 -0.000275434 0.000023202 -0.000358116 5 6 0.000558337 0.000049401 0.000218690 6 6 -0.000076587 -0.000289049 -0.000243185 7 6 0.000200838 0.000044530 0.000375043 8 6 -0.000379881 0.000038100 -0.000012472 9 1 -0.000052133 -0.000013430 0.000126232 10 1 -0.000073908 0.000003340 0.000110836 11 7 0.000339563 0.000638502 0.000247971 12 1 -0.000071367 -0.000230143 0.000011620 13 1 -0.000021203 -0.000235558 -0.000064238 14 1 0.000064604 0.000006137 -0.000127193 15 1 0.000041082 -0.000003890 -0.000105957 16 1 0.000008117 -0.000000779 0.000142698 17 1 -0.000097008 -0.000040436 0.000109991 18 1 -0.000099072 0.000033505 0.000112588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943581 RMS 0.000240710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585159 RMS 0.000151714 Search for a local minimum. Step number 2 out of a maximum of 89 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= -2.21D-04 DEPred=-2.30D-04 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 5.0454D-01 1.1027D-01 Trust test= 9.64D-01 RLast= 3.68D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01496 0.01590 0.01925 0.02051 0.02053 Eigenvalues --- 0.02092 0.02106 0.02106 0.02119 0.02122 Eigenvalues --- 0.02145 0.02176 0.04645 0.10049 0.10645 Eigenvalues --- 0.15843 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16034 0.21997 Eigenvalues --- 0.22963 0.23994 0.24929 0.24958 0.25011 Eigenvalues --- 0.33393 0.33776 0.34505 0.35044 0.35115 Eigenvalues --- 0.35341 0.35538 0.41554 0.41797 0.42780 Eigenvalues --- 0.44259 0.45067 0.45358 0.45436 0.45864 Eigenvalues --- 0.46261 0.50101 0.50923 RFO step: Lambda=-5.94158605D-06 EMin= 1.49632762D-02 Quartic linear search produced a step of -0.03701. Iteration 1 RMS(Cart)= 0.00085185 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67473 0.00058 -0.00004 0.00135 0.00130 2.67603 R2 2.05673 -0.00005 0.00026 -0.00048 -0.00022 2.05651 R3 2.07023 -0.00012 0.00026 -0.00068 -0.00043 2.06980 R4 2.07011 -0.00011 0.00026 -0.00067 -0.00042 2.06970 R5 2.59224 0.00010 0.00008 0.00009 0.00016 2.59240 R6 2.62966 0.00033 0.00041 0.00015 0.00056 2.63021 R7 2.63713 0.00036 0.00039 0.00024 0.00063 2.63777 R8 2.63385 0.00059 0.00030 0.00082 0.00112 2.63497 R9 2.04283 0.00011 0.00023 -0.00002 0.00021 2.04304 R10 2.63179 0.00019 0.00046 -0.00023 0.00024 2.63203 R11 2.04997 0.00012 0.00023 0.00001 0.00024 2.05021 R12 2.64625 0.00036 0.00042 0.00019 0.00061 2.64686 R13 2.66021 0.00030 -0.00000 0.00067 0.00066 2.66087 R14 2.61419 0.00048 0.00036 0.00048 0.00083 2.61502 R15 2.04990 0.00011 0.00023 0.00001 0.00023 2.05014 R16 2.04641 0.00010 0.00020 0.00001 0.00021 2.04662 R17 1.91059 -0.00015 0.00019 -0.00057 -0.00038 1.91020 R18 1.91067 -0.00015 0.00018 -0.00057 -0.00038 1.91028 A1 1.85256 -0.00021 -0.00003 -0.00138 -0.00142 1.85114 A2 1.94694 -0.00003 0.00014 -0.00031 -0.00017 1.94677 A3 1.94677 -0.00004 0.00013 -0.00037 -0.00023 1.94654 A4 1.90567 0.00007 -0.00004 0.00030 0.00027 1.90594 A5 1.90599 0.00007 -0.00003 0.00027 0.00024 1.90623 A6 1.90471 0.00015 -0.00017 0.00143 0.00126 1.90598 A7 2.05911 -0.00001 -0.00012 0.00014 0.00002 2.05913 A8 2.18108 -0.00010 0.00006 -0.00050 -0.00044 2.18065 A9 2.02545 0.00011 -0.00007 0.00049 0.00042 2.02586 A10 2.07666 -0.00000 0.00001 0.00001 0.00002 2.07668 A11 2.09566 0.00003 0.00001 0.00015 0.00015 2.09582 A12 2.11334 0.00002 -0.00002 0.00016 0.00014 2.11347 A13 2.07419 -0.00005 0.00001 -0.00030 -0.00029 2.07390 A14 2.11809 -0.00007 -0.00001 -0.00032 -0.00033 2.11776 A15 2.07804 -0.00005 0.00003 -0.00038 -0.00035 2.07769 A16 2.08705 0.00012 -0.00002 0.00070 0.00068 2.08773 A17 2.05853 0.00008 0.00001 0.00030 0.00031 2.05884 A18 2.11588 0.00000 -0.00000 0.00007 0.00006 2.11595 A19 2.10717 -0.00008 0.00000 -0.00025 -0.00025 2.10692 A20 2.11217 -0.00000 -0.00002 0.00001 -0.00002 2.11215 A21 2.08661 0.00007 -0.00002 0.00045 0.00044 2.08705 A22 2.08439 -0.00007 0.00004 -0.00046 -0.00042 2.08397 A23 2.10526 -0.00003 0.00001 -0.00014 -0.00014 2.10513 A24 2.07104 0.00011 -0.00006 0.00070 0.00064 2.07168 A25 2.10688 -0.00007 0.00005 -0.00055 -0.00050 2.10638 A26 1.98809 0.00009 -0.00014 0.00172 0.00158 1.98966 A27 1.98760 0.00009 -0.00014 0.00173 0.00159 1.98919 A28 1.92252 0.00008 -0.00007 0.00215 0.00207 1.92459 D1 3.13715 -0.00000 -0.00000 0.00011 0.00011 3.13726 D2 -1.07210 -0.00007 0.00001 -0.00053 -0.00053 -1.07263 D3 1.06291 0.00007 -0.00001 0.00083 0.00082 1.06373 D4 0.00702 0.00001 0.00003 0.00041 0.00044 0.00746 D5 -3.13494 -0.00001 -0.00005 -0.00048 -0.00053 -3.13547 D6 3.14052 -0.00001 -0.00009 -0.00053 -0.00062 3.13990 D7 0.00015 -0.00001 -0.00002 -0.00048 -0.00050 -0.00035 D8 -0.00070 0.00001 -0.00001 0.00038 0.00038 -0.00032 D9 -3.14107 0.00001 0.00007 0.00044 0.00050 -3.14057 D10 3.14150 0.00001 0.00007 0.00042 0.00049 -3.14119 D11 0.00011 0.00001 0.00002 0.00059 0.00061 0.00071 D12 -0.00043 -0.00001 -0.00001 -0.00042 -0.00042 -0.00085 D13 3.14136 -0.00001 -0.00006 -0.00025 -0.00031 3.14105 D14 -0.00064 0.00000 0.00008 0.00015 0.00022 -0.00042 D15 3.13579 0.00001 0.00005 0.00041 0.00046 3.13625 D16 3.13976 0.00000 0.00000 0.00009 0.00010 3.13986 D17 -0.00699 0.00001 -0.00002 0.00036 0.00034 -0.00666 D18 0.00302 -0.00002 -0.00013 -0.00063 -0.00076 0.00226 D19 3.08414 0.00003 0.00009 0.00147 0.00156 3.08570 D20 -3.13339 -0.00002 -0.00010 -0.00089 -0.00100 -3.13439 D21 -0.05226 0.00003 0.00012 0.00120 0.00132 -0.05094 D22 -0.00415 0.00001 0.00011 0.00060 0.00071 -0.00343 D23 3.13222 0.00002 0.00010 0.00083 0.00093 3.13314 D24 -3.08559 -0.00003 -0.00010 -0.00150 -0.00160 -3.08719 D25 0.05077 -0.00003 -0.00012 -0.00127 -0.00139 0.04938 D26 0.47443 -0.00016 0.00006 -0.00402 -0.00397 0.47046 D27 2.69929 0.00011 -0.00029 0.00212 0.00183 2.70112 D28 -2.72930 -0.00011 0.00028 -0.00185 -0.00157 -2.73087 D29 -0.50445 0.00017 -0.00006 0.00430 0.00423 -0.50021 D30 0.00292 -0.00000 -0.00005 -0.00008 -0.00013 0.00279 D31 -3.13888 -0.00000 0.00000 -0.00025 -0.00025 -3.13913 D32 -3.13345 -0.00001 -0.00003 -0.00031 -0.00035 -3.13380 D33 0.00794 -0.00001 0.00002 -0.00048 -0.00046 0.00748 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.003142 0.001800 NO RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-3.300811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003023 -0.001366 -0.000774 2 8 0 0.005091 -0.000391 1.415320 3 6 0 1.217521 0.001600 2.057158 4 6 0 2.455847 0.011255 1.421785 5 6 0 3.628469 0.014435 2.176239 6 6 0 3.594018 0.008615 3.568609 7 6 0 2.341050 -0.003369 4.194529 8 6 0 1.173147 -0.005175 3.452283 9 1 0 0.207118 -0.012167 3.941859 10 1 0 2.283681 -0.016101 5.277822 11 7 0 4.778024 -0.055422 4.328017 12 1 0 5.588448 0.325258 3.858883 13 1 0 4.693043 0.338177 5.255235 14 1 0 4.584607 0.016924 1.663549 15 1 0 2.529939 0.017656 0.343215 16 1 0 -1.043171 -0.007442 -0.300345 17 1 0 0.488085 0.893943 -0.404264 18 1 0 0.498335 -0.891637 -0.402799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416095 0.000000 3 C 2.389582 1.371842 0.000000 4 C 2.835521 2.450792 1.391848 0.000000 5 C 4.228887 3.702443 2.413920 1.394365 0.000000 6 C 5.063185 4.185348 2.816428 2.429875 1.392808 7 C 4.802805 3.630526 2.414683 2.775158 2.394004 8 C 3.645930 2.348105 1.395846 2.401772 2.767178 9 H 3.947927 2.534631 2.138505 3.377589 3.850164 10 H 5.750234 4.484546 3.392593 3.859976 3.380711 11 N 6.445307 5.591755 4.223414 3.720637 2.440596 12 H 6.797102 6.103353 4.738772 3.981360 2.601811 13 H 7.052461 6.069306 4.735000 4.450535 3.273888 14 H 4.874548 4.586271 3.390048 2.142452 1.084923 15 H 2.550293 2.743099 2.158773 1.081131 2.136997 16 H 1.088256 2.010573 3.266287 3.899898 5.287547 17 H 1.095293 2.084227 2.717895 2.825894 4.158670 18 H 1.095236 2.084026 2.714129 2.824212 4.155736 6 7 8 9 10 6 C 0.000000 7 C 1.400660 0.000000 8 C 2.423704 1.383810 0.000000 9 H 3.407469 2.148857 1.083027 0.000000 10 H 2.153835 1.084886 2.136820 2.469196 0.000000 11 N 1.408074 2.441182 3.710064 4.587393 2.669349 12 H 2.040164 3.281195 4.446278 5.392537 3.612672 13 H 2.039896 2.602618 3.969660 4.687348 2.435375 14 H 2.147228 3.382280 3.852028 4.934973 4.284662 15 H 3.396397 3.856001 3.392302 4.283297 4.940864 16 H 6.039253 5.626443 4.358243 4.422616 6.494918 17 H 5.119995 5.038606 4.018791 4.448457 6.028139 18 H 5.115251 5.031903 4.012835 4.442334 6.018595 11 12 13 14 15 11 N 0.000000 12 H 1.010837 0.000000 13 H 1.010878 1.658829 0.000000 14 H 2.672459 2.433569 3.607654 0.000000 15 H 4.575792 4.670012 5.376773 2.442323 0.000000 16 H 7.437092 7.835064 7.993001 5.960650 3.630691 17 H 6.457504 6.671695 7.072516 4.671884 2.344306 18 H 6.433943 6.749223 7.149921 4.668286 2.347503 16 17 18 16 H 0.000000 17 H 1.779899 0.000000 18 H 1.780039 1.785610 0.000000 Stoichiometry C7H9NO Framework group C1[X(C7H9NO)] Deg. of freedom 48 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 3.203100 -0.497662 0.002849 2 8 0 2.282999 0.578772 0.008213 3 6 0 0.943906 0.280887 0.001673 4 6 0 0.413510 -1.005935 -0.001402 5 6 0 -0.968337 -1.192299 -0.006058 6 6 0 -1.845226 -0.110182 -0.007245 7 6 0 -1.297542 1.178962 -0.006401 8 6 0 0.072788 1.371546 -0.000376 9 1 0 0.490499 2.370773 0.002545 10 1 0 -1.956480 2.040763 -0.015264 11 7 0 -3.238641 -0.299620 -0.079197 12 1 0 -3.552897 -1.185355 0.292969 13 1 0 -3.777193 0.458050 0.318009 14 1 0 -1.363507 -2.202667 -0.013466 15 1 0 1.056684 -1.874938 0.000999 16 1 0 4.193686 -0.047065 0.004925 17 1 0 3.091532 -1.126526 0.892652 18 1 0 3.090977 -1.117773 -0.892936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8917717 0.9877666 0.8268604 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 315 symmetry adapted cartesian basis functions of A symmetry. There are 297 symmetry adapted basis functions of A symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.3255286830 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 297 RedAO= T EigKep= 1.85D-06 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384979/Gau-121234.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000006 0.000004 -0.000023 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) = -402.251305804 A.U. after 8 cycles NFock= 8 Conv=0.96D-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 0.000063455 0.000000654 -0.000380590 2 8 -0.000012151 -0.000005768 0.000277782 3 6 -0.000014920 0.000025674 -0.000058619 4 6 -0.000075258 -0.000005843 -0.000019173 5 6 0.000136031 0.000000469 0.000069718 6 6 0.000125106 -0.000041537 0.000028598 7 6 0.000056664 0.000000772 0.000075846 8 6 -0.000069262 -0.000009779 -0.000037471 9 1 -0.000001644 -0.000001379 0.000036725 10 1 -0.000020829 -0.000000969 0.000015871 11 7 -0.000041424 0.000279545 -0.000012782 12 1 -0.000055937 -0.000115610 -0.000021021 13 1 -0.000046782 -0.000119827 -0.000043492 14 1 -0.000002805 -0.000001186 -0.000034288 15 1 0.000015461 -0.000003824 -0.000021974 16 1 -0.000038384 -0.000000022 0.000018079 17 1 -0.000009074 0.000003247 0.000054571 18 1 -0.000008246 -0.000004617 0.000052220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380590 RMS 0.000088241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255345 RMS 0.000046894 Search for a local minimum. Step number 3 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.14D-06 DEPred=-3.30D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 8.77D-03 DXNew= 5.0454D-01 2.6315D-02 Trust test= 1.25D+00 RLast= 8.77D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01496 0.01590 0.01958 0.02051 0.02052 Eigenvalues --- 0.02103 0.02106 0.02115 0.02118 0.02128 Eigenvalues --- 0.02145 0.02175 0.03466 0.10132 0.10655 Eigenvalues --- 0.14895 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16287 0.21946 Eigenvalues --- 0.22894 0.23961 0.24886 0.24979 0.25173 Eigenvalues --- 0.33243 0.33776 0.34591 0.35044 0.35114 Eigenvalues --- 0.35332 0.35508 0.39492 0.41621 0.41807 Eigenvalues --- 0.44617 0.45035 0.45358 0.45490 0.45876 Eigenvalues --- 0.46448 0.50259 0.53492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.37972636D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48998 -0.48998 Iteration 1 RMS(Cart)= 0.00055027 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67603 0.00026 0.00064 0.00033 0.00097 2.67700 R2 2.05651 0.00003 -0.00011 0.00016 0.00005 2.05656 R3 2.06980 -0.00002 -0.00021 0.00003 -0.00018 2.06962 R4 2.06970 -0.00002 -0.00020 0.00003 -0.00017 2.06952 R5 2.59240 -0.00001 0.00008 -0.00009 -0.00001 2.59239 R6 2.63021 0.00003 0.00027 -0.00018 0.00010 2.63031 R7 2.63777 0.00004 0.00031 -0.00017 0.00014 2.63790 R8 2.63497 0.00010 0.00055 -0.00017 0.00038 2.63534 R9 2.04304 0.00002 0.00010 -0.00003 0.00007 2.04312 R10 2.63203 0.00000 0.00012 -0.00016 -0.00005 2.63198 R11 2.05021 0.00001 0.00012 -0.00007 0.00004 2.05025 R12 2.64686 0.00004 0.00030 -0.00017 0.00013 2.64699 R13 2.66087 -0.00016 0.00032 -0.00075 -0.00042 2.66045 R14 2.61502 0.00007 0.00041 -0.00017 0.00024 2.61526 R15 2.05014 0.00002 0.00011 -0.00006 0.00006 2.05019 R16 2.04662 0.00002 0.00010 -0.00004 0.00006 2.04668 R17 1.91020 -0.00008 -0.00019 -0.00013 -0.00031 1.90989 R18 1.91028 -0.00008 -0.00019 -0.00014 -0.00033 1.90996 A1 1.85114 -0.00002 -0.00069 0.00033 -0.00036 1.85077 A2 1.94677 -0.00005 -0.00008 -0.00043 -0.00051 1.94626 A3 1.94654 -0.00005 -0.00011 -0.00037 -0.00049 1.94605 A4 1.90594 0.00003 0.00013 0.00020 0.00033 1.90627 A5 1.90623 0.00003 0.00012 0.00021 0.00033 1.90656 A6 1.90598 0.00006 0.00062 0.00008 0.00070 1.90668 A7 2.05913 -0.00005 0.00001 -0.00025 -0.00024 2.05889 A8 2.18065 0.00001 -0.00021 0.00019 -0.00002 2.18062 A9 2.02586 -0.00000 0.00020 -0.00015 0.00005 2.02592 A10 2.07668 -0.00001 0.00001 -0.00004 -0.00003 2.07665 A11 2.09582 0.00002 0.00008 0.00006 0.00014 2.09595 A12 2.11347 0.00000 0.00007 0.00001 0.00008 2.11355 A13 2.07390 -0.00002 -0.00014 -0.00008 -0.00022 2.07368 A14 2.11776 -0.00003 -0.00016 -0.00006 -0.00023 2.11753 A15 2.07769 -0.00002 -0.00017 -0.00006 -0.00023 2.07746 A16 2.08773 0.00005 0.00033 0.00012 0.00046 2.08819 A17 2.05884 0.00003 0.00015 0.00004 0.00019 2.05903 A18 2.11595 0.00000 0.00003 0.00000 0.00003 2.11598 A19 2.10692 -0.00003 -0.00012 -0.00010 -0.00022 2.10670 A20 2.11215 -0.00001 -0.00001 -0.00002 -0.00003 2.11212 A21 2.08705 0.00002 0.00021 0.00003 0.00025 2.08729 A22 2.08397 -0.00002 -0.00021 -0.00001 -0.00021 2.08376 A23 2.10513 -0.00000 -0.00007 0.00002 -0.00004 2.10508 A24 2.07168 0.00004 0.00031 0.00007 0.00038 2.07206 A25 2.10638 -0.00003 -0.00025 -0.00009 -0.00034 2.10605 A26 1.98966 0.00001 0.00077 0.00013 0.00090 1.99056 A27 1.98919 0.00000 0.00078 0.00008 0.00085 1.99004 A28 1.92459 0.00008 0.00102 0.00091 0.00192 1.92651 D1 3.13726 0.00000 0.00005 -0.00003 0.00002 3.13728 D2 -1.07263 -0.00000 -0.00026 0.00018 -0.00008 -1.07270 D3 1.06373 0.00000 0.00040 -0.00029 0.00011 1.06384 D4 0.00746 -0.00000 0.00022 -0.00043 -0.00021 0.00725 D5 -3.13547 0.00000 -0.00026 0.00043 0.00017 -3.13530 D6 3.13990 0.00000 -0.00031 0.00047 0.00016 3.14006 D7 -0.00035 0.00000 -0.00024 0.00033 0.00008 -0.00026 D8 -0.00032 -0.00000 0.00018 -0.00041 -0.00023 -0.00055 D9 -3.14057 -0.00001 0.00025 -0.00055 -0.00031 -3.14087 D10 -3.14119 -0.00000 0.00024 -0.00037 -0.00013 -3.14132 D11 0.00071 -0.00000 0.00030 -0.00043 -0.00013 0.00058 D12 -0.00085 0.00000 -0.00021 0.00044 0.00023 -0.00062 D13 3.14105 0.00000 -0.00015 0.00038 0.00023 3.14128 D14 -0.00042 0.00000 0.00011 -0.00000 0.00011 -0.00031 D15 3.13625 -0.00000 0.00023 -0.00018 0.00005 3.13630 D16 3.13986 0.00000 0.00005 0.00013 0.00018 3.14004 D17 -0.00666 0.00000 0.00016 -0.00004 0.00012 -0.00653 D18 0.00226 0.00000 -0.00037 0.00040 0.00002 0.00228 D19 3.08570 -0.00000 0.00076 -0.00065 0.00012 3.08582 D20 -3.13439 0.00000 -0.00049 0.00057 0.00008 -3.13430 D21 -0.05094 0.00000 0.00065 -0.00047 0.00017 -0.05077 D22 -0.00343 -0.00000 0.00035 -0.00037 -0.00002 -0.00346 D23 3.13314 -0.00000 0.00045 -0.00050 -0.00005 3.13309 D24 -3.08719 0.00000 -0.00079 0.00066 -0.00012 -3.08732 D25 0.04938 -0.00000 -0.00068 0.00053 -0.00015 0.04923 D26 0.47046 -0.00006 -0.00194 -0.00013 -0.00208 0.46839 D27 2.70112 0.00006 0.00090 0.00135 0.00225 2.70338 D28 -2.73087 -0.00006 -0.00077 -0.00120 -0.00197 -2.73284 D29 -0.50021 0.00006 0.00207 0.00029 0.00236 -0.49785 D30 0.00279 -0.00000 -0.00006 -0.00004 -0.00010 0.00268 D31 -3.13913 -0.00000 -0.00012 0.00002 -0.00010 -3.13923 D32 -3.13380 -0.00000 -0.00017 0.00009 -0.00008 -3.13388 D33 0.00748 -0.00000 -0.00023 0.00015 -0.00008 0.00740 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002488 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-6.903435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003141 -0.001568 -0.001235 2 8 0 0.004881 -0.000468 1.415371 3 6 0 1.217312 0.001855 2.057198 4 6 0 2.455662 0.011495 1.421760 5 6 0 3.628578 0.014841 2.176123 6 6 0 3.594052 0.009078 3.568466 7 6 0 2.341112 -0.003049 4.194589 8 6 0 1.173023 -0.005019 3.452397 9 1 0 0.207183 -0.012215 3.942414 10 1 0 2.283625 -0.015788 5.277905 11 7 0 4.777816 -0.054643 4.327861 12 1 0 5.588952 0.324213 3.858840 13 1 0 4.692931 0.336861 5.255787 14 1 0 4.584532 0.017362 1.663040 15 1 0 2.529809 0.017688 0.343153 16 1 0 -1.043118 -0.007887 -0.300676 17 1 0 0.488080 0.893953 -0.404138 18 1 0 0.498703 -0.891916 -0.402536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416608 0.000000 3 C 2.389847 1.371836 0.000000 4 C 2.835479 2.450818 1.391899 0.000000 5 C 4.229060 3.702723 2.414232 1.394564 0.000000 6 C 5.063350 4.185457 2.816536 2.429873 1.392783 7 C 4.803233 3.630706 2.414827 2.775232 2.394179 8 C 3.646396 2.348201 1.395919 2.401858 2.767493 9 H 3.948938 2.535155 2.138831 3.377857 3.850514 10 H 5.750663 4.484649 3.392682 3.860077 3.380960 11 N 6.445263 5.591640 4.223304 3.720511 2.440400 12 H 6.797617 6.103917 4.739311 3.981791 2.601982 13 H 7.053009 6.069629 4.735307 4.450955 3.274274 14 H 4.874352 4.586378 3.390247 2.142508 1.084946 15 H 2.550103 2.743217 2.158900 1.081171 2.137073 16 H 1.088285 2.010765 3.266376 3.899824 5.287703 17 H 1.095196 2.084247 2.717681 2.825600 4.158523 18 H 1.095145 2.084065 2.713949 2.823809 4.155456 6 7 8 9 10 6 C 0.000000 7 C 1.400726 0.000000 8 C 2.423850 1.383938 0.000000 9 H 3.407517 2.148797 1.083059 0.000000 10 H 2.154070 1.084916 2.136828 2.468838 0.000000 11 N 1.407849 2.440891 3.709910 4.587053 2.669285 12 H 2.040406 3.281508 4.446799 5.392922 3.613106 13 H 2.040105 2.602448 3.969742 4.687082 2.435078 14 H 2.147503 3.382616 3.852362 4.935343 4.285152 15 H 3.396371 3.856111 3.392459 4.283709 4.941003 16 H 6.039362 5.626761 4.358537 4.423470 6.495218 17 H 5.119731 5.038514 4.018726 4.448883 6.028037 18 H 5.114864 5.031711 4.012705 4.442685 6.018386 11 12 13 14 15 11 N 0.000000 12 H 1.010671 0.000000 13 H 1.010706 1.659661 0.000000 14 H 2.672792 2.434041 3.608554 0.000000 15 H 4.575661 4.670372 5.377262 2.442128 0.000000 16 H 7.436990 7.835574 7.993460 5.960475 3.630562 17 H 6.457050 6.672068 7.072897 4.671462 2.344130 18 H 6.433389 6.748995 7.149690 4.667697 2.347088 16 17 18 16 H 0.000000 17 H 1.780053 0.000000 18 H 1.780195 1.785901 0.000000 Stoichiometry C7H9NO Framework group C1[X(C7H9NO)] Deg. of freedom 48 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 3.203249 -0.498006 0.002735 2 8 0 2.283037 0.579007 0.008170 3 6 0 0.943958 0.281077 0.001835 4 6 0 0.413617 -1.005824 -0.001333 5 6 0 -0.968390 -1.192483 -0.005954 6 6 0 -1.845231 -0.110358 -0.007139 7 6 0 -1.297732 1.178935 -0.006358 8 6 0 0.072700 1.371716 -0.000367 9 1 0 0.489957 2.371168 0.002410 10 1 0 -1.956615 2.040815 -0.015266 11 7 0 -3.238444 -0.299686 -0.078904 12 1 0 -3.553319 -1.185799 0.291384 13 1 0 -3.777573 0.458455 0.316177 14 1 0 -1.363140 -2.203041 -0.013391 15 1 0 1.056796 -1.874872 0.000896 16 1 0 4.193790 -0.047241 0.004670 17 1 0 3.091328 -1.126368 0.892730 18 1 0 3.090563 -1.117710 -0.893151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8908040 0.9877554 0.8268190 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 315 symmetry adapted cartesian basis functions of A symmetry. There are 297 symmetry adapted basis functions of A symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.3099887265 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 297 RedAO= T EigKep= 1.85D-06 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384979/Gau-121234.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000002 0.000001 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -402.251306584 A.U. after 8 cycles NFock= 8 Conv=0.53D-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 -0.000010796 0.000000867 -0.000010914 2 8 -0.000016989 0.000001280 0.000040685 3 6 0.000018766 -0.000010695 -0.000039903 4 6 0.000020579 0.000002173 0.000048576 5 6 -0.000059300 0.000001616 -0.000038196 6 6 0.000137564 -0.000028617 0.000101214 7 6 -0.000051642 0.000005017 -0.000035608 8 6 0.000042063 0.000003659 0.000009066 9 1 0.000003134 0.000000892 -0.000009117 10 1 0.000007865 -0.000001018 -0.000007044 11 7 -0.000102287 0.000067902 -0.000069178 12 1 0.000001656 -0.000021552 0.000001743 13 1 -0.000000392 -0.000023266 0.000000930 14 1 -0.000006727 -0.000000630 0.000008212 15 1 0.000000962 0.000001614 0.000006793 16 1 -0.000002680 0.000000147 0.000001536 17 1 0.000009660 0.000005741 -0.000004829 18 1 0.000008564 -0.000005128 -0.000003966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137564 RMS 0.000035832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121853 RMS 0.000018414 Search for a local minimum. Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.79D-07 DEPred=-6.90D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.34D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.01496 0.01587 0.01930 0.02050 0.02053 Eigenvalues --- 0.02101 0.02106 0.02115 0.02121 0.02127 Eigenvalues --- 0.02147 0.02176 0.02831 0.10176 0.10660 Eigenvalues --- 0.15254 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16059 0.16394 0.21997 Eigenvalues --- 0.22958 0.24299 0.24925 0.25028 0.25386 Eigenvalues --- 0.33540 0.33776 0.34721 0.35044 0.35120 Eigenvalues --- 0.35344 0.35556 0.38836 0.41651 0.41832 Eigenvalues --- 0.44601 0.45339 0.45360 0.45639 0.45980 Eigenvalues --- 0.46503 0.50407 0.54788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.25420609D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13580 -0.04783 -0.08797 Iteration 1 RMS(Cart)= 0.00013421 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67700 0.00002 0.00025 -0.00008 0.00017 2.67717 R2 2.05656 0.00000 -0.00001 0.00001 -0.00001 2.05655 R3 2.06962 0.00001 -0.00006 0.00005 -0.00001 2.06961 R4 2.06952 0.00001 -0.00006 0.00005 -0.00001 2.06951 R5 2.59239 0.00000 0.00001 -0.00001 0.00000 2.59240 R6 2.63031 -0.00003 0.00006 -0.00011 -0.00005 2.63026 R7 2.63790 -0.00002 0.00007 -0.00009 -0.00002 2.63788 R8 2.63534 -0.00004 0.00015 -0.00018 -0.00003 2.63531 R9 2.04312 -0.00001 0.00003 -0.00004 -0.00001 2.04310 R10 2.63198 0.00001 0.00001 -0.00000 0.00001 2.63199 R11 2.05025 -0.00001 0.00003 -0.00005 -0.00002 2.05023 R12 2.64699 -0.00000 0.00007 -0.00006 0.00001 2.64700 R13 2.66045 -0.00012 0.00000 -0.00028 -0.00028 2.66017 R14 2.61526 -0.00004 0.00011 -0.00015 -0.00004 2.61522 R15 2.05019 -0.00001 0.00003 -0.00004 -0.00002 2.05018 R16 2.04668 -0.00001 0.00003 -0.00004 -0.00001 2.04667 R17 1.90989 -0.00001 -0.00008 0.00002 -0.00006 1.90983 R18 1.90996 -0.00001 -0.00008 0.00001 -0.00006 1.90989 A1 1.85077 -0.00000 -0.00017 0.00009 -0.00008 1.85069 A2 1.94626 0.00000 -0.00008 0.00003 -0.00005 1.94621 A3 1.94605 -0.00000 -0.00009 0.00003 -0.00006 1.94600 A4 1.90627 0.00000 0.00007 -0.00000 0.00007 1.90633 A5 1.90656 0.00000 0.00007 -0.00000 0.00006 1.90662 A6 1.90668 -0.00001 0.00021 -0.00015 0.00006 1.90674 A7 2.05889 -0.00001 -0.00003 -0.00003 -0.00006 2.05883 A8 2.18062 0.00004 -0.00004 0.00017 0.00013 2.18075 A9 2.02592 -0.00002 0.00004 -0.00010 -0.00005 2.02586 A10 2.07665 -0.00002 -0.00000 -0.00007 -0.00007 2.07657 A11 2.09595 0.00001 0.00003 0.00001 0.00004 2.09600 A12 2.11355 -0.00000 0.00002 -0.00002 0.00001 2.11356 A13 2.07368 -0.00001 -0.00005 0.00001 -0.00005 2.07363 A14 2.11753 0.00002 -0.00006 0.00010 0.00004 2.11757 A15 2.07746 -0.00000 -0.00006 0.00002 -0.00004 2.07741 A16 2.08819 -0.00001 0.00012 -0.00012 0.00000 2.08819 A17 2.05903 -0.00003 0.00005 -0.00015 -0.00010 2.05894 A18 2.11598 0.00002 0.00001 0.00006 0.00007 2.11605 A19 2.10670 0.00002 -0.00005 0.00009 0.00004 2.10673 A20 2.11212 0.00001 -0.00001 0.00004 0.00003 2.11216 A21 2.08729 -0.00001 0.00007 -0.00010 -0.00003 2.08726 A22 2.08376 0.00000 -0.00007 0.00006 -0.00000 2.08375 A23 2.10508 0.00001 -0.00002 0.00007 0.00005 2.10513 A24 2.07206 -0.00001 0.00011 -0.00012 -0.00002 2.07204 A25 2.10605 -0.00000 -0.00009 0.00006 -0.00003 2.10601 A26 1.99056 0.00002 0.00026 0.00009 0.00035 1.99090 A27 1.99004 0.00001 0.00026 0.00007 0.00032 1.99036 A28 1.92651 0.00000 0.00044 -0.00000 0.00044 1.92695 D1 3.13728 0.00000 0.00001 0.00003 0.00004 3.13732 D2 -1.07270 0.00000 -0.00006 0.00010 0.00004 -1.07266 D3 1.06384 -0.00000 0.00009 -0.00004 0.00004 1.06388 D4 0.00725 0.00000 0.00001 0.00004 0.00005 0.00730 D5 -3.13530 -0.00000 -0.00002 -0.00010 -0.00012 -3.13542 D6 3.14006 -0.00000 -0.00003 -0.00006 -0.00010 3.13996 D7 -0.00026 -0.00000 -0.00003 -0.00004 -0.00007 -0.00034 D8 -0.00055 0.00000 0.00000 0.00008 0.00008 -0.00047 D9 -3.14087 0.00000 0.00000 0.00010 0.00010 -3.14077 D10 -3.14132 0.00000 0.00003 0.00006 0.00009 -3.14123 D11 0.00058 0.00000 0.00004 0.00005 0.00008 0.00067 D12 -0.00062 -0.00000 -0.00001 -0.00007 -0.00008 -0.00070 D13 3.14128 -0.00000 0.00000 -0.00008 -0.00008 3.14120 D14 -0.00031 -0.00000 0.00003 -0.00004 -0.00001 -0.00032 D15 3.13630 -0.00000 0.00005 -0.00004 0.00001 3.13631 D16 3.14004 -0.00000 0.00003 -0.00006 -0.00003 3.14001 D17 -0.00653 -0.00000 0.00005 -0.00006 -0.00001 -0.00655 D18 0.00228 -0.00000 -0.00006 -0.00001 -0.00007 0.00221 D19 3.08582 0.00000 0.00015 -0.00002 0.00013 3.08595 D20 -3.13430 -0.00000 -0.00008 -0.00001 -0.00009 -3.13439 D21 -0.05077 0.00000 0.00014 -0.00003 0.00011 -0.05065 D22 -0.00346 0.00000 0.00006 0.00002 0.00008 -0.00338 D23 3.13309 0.00000 0.00007 -0.00001 0.00007 3.13316 D24 -3.08732 -0.00000 -0.00016 0.00003 -0.00013 -3.08745 D25 0.04923 -0.00000 -0.00014 0.00001 -0.00013 0.04910 D26 0.46839 -0.00002 -0.00063 -0.00002 -0.00065 0.46774 D27 2.70338 0.00002 0.00047 0.00012 0.00059 2.70397 D28 -2.73284 -0.00001 -0.00041 -0.00004 -0.00045 -2.73329 D29 -0.49785 0.00002 0.00069 0.00010 0.00079 -0.49706 D30 0.00268 0.00000 -0.00003 0.00002 -0.00000 0.00268 D31 -3.13923 0.00000 -0.00004 0.00003 -0.00000 -3.13923 D32 -3.13388 0.00000 -0.00004 0.00005 0.00001 -3.13387 D33 0.00740 0.00000 -0.00005 0.00006 0.00001 0.00741 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000557 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-6.192164D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4166 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3718 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3959 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3946 -DE/DX = 0.0 ! ! R9 R(4,15) 1.0812 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3928 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0849 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4007 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4078 -DE/DX = -0.0001 ! ! R14 R(7,8) 1.3839 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0849 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0831 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0107 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0107 -DE/DX = 0.0 ! ! A1 A(2,1,16) 106.0416 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.5124 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.5007 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.221 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.2377 -DE/DX = 0.0 ! ! A6 A(17,1,18) 109.2446 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9659 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.9405 -DE/DX = 0.0 ! ! A9 A(2,3,8) 116.0764 -DE/DX = 0.0 ! ! A10 A(4,3,8) 118.9831 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0892 -DE/DX = 0.0 ! ! A12 A(3,4,15) 121.0976 -DE/DX = 0.0 ! ! A13 A(5,4,15) 118.8131 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.3256 -DE/DX = 0.0 ! ! A15 A(4,5,14) 119.0295 -DE/DX = 0.0 ! ! A16 A(6,5,14) 119.6443 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.9738 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.2366 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.7048 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.0157 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.5932 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3905 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.6124 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.7201 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.6675 -DE/DX = 0.0 ! ! A26 A(6,11,12) 114.0505 -DE/DX = 0.0 ! ! A27 A(6,11,13) 114.021 -DE/DX = 0.0 ! ! A28 A(12,11,13) 110.381 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 179.7529 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) -61.4615 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 60.9535 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.4151 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.6395 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9122 -DE/DX = 0.0 ! ! D7 D(2,3,4,15) -0.015 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0317 -DE/DX = 0.0 ! ! D9 D(8,3,4,15) -179.9589 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9844 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0333 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.0356 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.9821 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.0178 -DE/DX = 0.0 ! ! D15 D(3,4,5,14) 179.6969 -DE/DX = 0.0 ! ! D16 D(15,4,5,6) 179.9111 -DE/DX = 0.0 ! ! D17 D(15,4,5,14) -0.3742 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.1305 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 176.8043 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) -179.5824 -DE/DX = 0.0 ! ! D21 D(14,5,6,11) -2.9087 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1981 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.513 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -176.8904 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 2.8207 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 26.8365 -DE/DX = 0.0 ! ! D27 D(5,6,11,13) 154.8921 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -156.5801 -DE/DX = 0.0 ! ! D29 D(7,6,11,13) -28.5246 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.1537 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.8644 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) -179.558 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.4239 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003141 -0.001568 -0.001235 2 8 0 0.004881 -0.000468 1.415371 3 6 0 1.217312 0.001855 2.057198 4 6 0 2.455662 0.011495 1.421760 5 6 0 3.628578 0.014841 2.176123 6 6 0 3.594052 0.009078 3.568466 7 6 0 2.341112 -0.003049 4.194589 8 6 0 1.173023 -0.005019 3.452397 9 1 0 0.207183 -0.012215 3.942414 10 1 0 2.283625 -0.015788 5.277905 11 7 0 4.777816 -0.054643 4.327861 12 1 0 5.588952 0.324213 3.858840 13 1 0 4.692931 0.336861 5.255787 14 1 0 4.584532 0.017362 1.663040 15 1 0 2.529809 0.017688 0.343153 16 1 0 -1.043118 -0.007887 -0.300676 17 1 0 0.488080 0.893953 -0.404138 18 1 0 0.498703 -0.891916 -0.402536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416608 0.000000 3 C 2.389847 1.371836 0.000000 4 C 2.835479 2.450818 1.391899 0.000000 5 C 4.229060 3.702723 2.414232 1.394564 0.000000 6 C 5.063350 4.185457 2.816536 2.429873 1.392783 7 C 4.803233 3.630706 2.414827 2.775232 2.394179 8 C 3.646396 2.348201 1.395919 2.401858 2.767493 9 H 3.948938 2.535155 2.138831 3.377857 3.850514 10 H 5.750663 4.484649 3.392682 3.860077 3.380960 11 N 6.445263 5.591640 4.223304 3.720511 2.440400 12 H 6.797617 6.103917 4.739311 3.981791 2.601982 13 H 7.053009 6.069629 4.735307 4.450955 3.274274 14 H 4.874352 4.586378 3.390247 2.142508 1.084946 15 H 2.550103 2.743217 2.158900 1.081171 2.137073 16 H 1.088285 2.010765 3.266376 3.899824 5.287703 17 H 1.095196 2.084247 2.717681 2.825600 4.158523 18 H 1.095145 2.084065 2.713949 2.823809 4.155456 6 7 8 9 10 6 C 0.000000 7 C 1.400726 0.000000 8 C 2.423850 1.383938 0.000000 9 H 3.407517 2.148797 1.083059 0.000000 10 H 2.154070 1.084916 2.136828 2.468838 0.000000 11 N 1.407849 2.440891 3.709910 4.587053 2.669285 12 H 2.040406 3.281508 4.446799 5.392922 3.613106 13 H 2.040105 2.602448 3.969742 4.687082 2.435078 14 H 2.147503 3.382616 3.852362 4.935343 4.285152 15 H 3.396371 3.856111 3.392459 4.283709 4.941003 16 H 6.039362 5.626761 4.358537 4.423470 6.495218 17 H 5.119731 5.038514 4.018726 4.448883 6.028037 18 H 5.114864 5.031711 4.012705 4.442685 6.018386 11 12 13 14 15 11 N 0.000000 12 H 1.010671 0.000000 13 H 1.010706 1.659661 0.000000 14 H 2.672792 2.434041 3.608554 0.000000 15 H 4.575661 4.670372 5.377262 2.442128 0.000000 16 H 7.436990 7.835574 7.993460 5.960475 3.630562 17 H 6.457050 6.672068 7.072897 4.671462 2.344130 18 H 6.433389 6.748995 7.149690 4.667697 2.347088 16 17 18 16 H 0.000000 17 H 1.780053 0.000000 18 H 1.780195 1.785901 0.000000 Stoichiometry C7H9NO Framework group C1[X(C7H9NO)] Deg. of freedom 48 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 3.203249 -0.498006 0.002735 2 8 0 2.283037 0.579007 0.008170 3 6 0 0.943958 0.281077 0.001835 4 6 0 0.413617 -1.005824 -0.001333 5 6 0 -0.968390 -1.192483 -0.005954 6 6 0 -1.845231 -0.110358 -0.007139 7 6 0 -1.297732 1.178935 -0.006358 8 6 0 0.072700 1.371716 -0.000367 9 1 0 0.489957 2.371168 0.002410 10 1 0 -1.956615 2.040815 -0.015266 11 7 0 -3.238444 -0.299686 -0.078904 12 1 0 -3.553319 -1.185799 0.291384 13 1 0 -3.777573 0.458455 0.316177 14 1 0 -1.363140 -2.203041 -0.013391 15 1 0 1.056796 -1.874872 0.000896 16 1 0 4.193790 -0.047241 0.004670 17 1 0 3.091328 -1.126368 0.892730 18 1 0 3.090563 -1.117710 -0.893151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8908040 0.9877554 0.8268190 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14851 -14.31743 -10.22228 -10.22096 -10.20633 Alpha occ. eigenvalues -- -10.17056 -10.16887 -10.16837 -10.16715 -1.06179 Alpha occ. eigenvalues -- -0.91840 -0.84002 -0.75297 -0.74124 -0.68882 Alpha occ. eigenvalues -- -0.62034 -0.59137 -0.53768 -0.51827 -0.50420 Alpha occ. eigenvalues -- -0.46796 -0.46174 -0.44860 -0.42535 -0.41047 Alpha occ. eigenvalues -- -0.39986 -0.38587 -0.36093 -0.34632 -0.32935 Alpha occ. eigenvalues -- -0.28507 -0.25548 -0.19579 Alpha virt. eigenvalues -- -0.01450 -0.00206 0.00664 0.01381 0.02123 Alpha virt. eigenvalues -- 0.02978 0.03512 0.04849 0.04962 0.06479 Alpha virt. eigenvalues -- 0.07444 0.07805 0.08542 0.08852 0.10476 Alpha virt. eigenvalues -- 0.10545 0.11638 0.12569 0.13569 0.13818 Alpha virt. eigenvalues -- 0.14216 0.14700 0.15470 0.15785 0.16239 Alpha virt. eigenvalues -- 0.16926 0.17253 0.18619 0.19117 0.19486 Alpha virt. eigenvalues -- 0.20269 0.20769 0.21022 0.21154 0.21695 Alpha virt. eigenvalues -- 0.22403 0.22600 0.22876 0.23813 0.24481 Alpha virt. eigenvalues -- 0.24979 0.26011 0.27393 0.27975 0.28752 Alpha virt. eigenvalues -- 0.29069 0.29358 0.29501 0.33505 0.33765 Alpha virt. eigenvalues -- 0.34575 0.35727 0.37161 0.38301 0.40189 Alpha virt. eigenvalues -- 0.42650 0.46945 0.48199 0.50431 0.50715 Alpha virt. eigenvalues -- 0.51945 0.52823 0.53095 0.53535 0.53654 Alpha virt. eigenvalues -- 0.55273 0.56177 0.57309 0.58708 0.59128 Alpha virt. eigenvalues -- 0.60111 0.60462 0.62166 0.63749 0.64303 Alpha virt. eigenvalues -- 0.65460 0.65639 0.67096 0.68100 0.68986 Alpha virt. eigenvalues -- 0.70309 0.70645 0.72593 0.73250 0.75251 Alpha virt. eigenvalues -- 0.76003 0.76280 0.77640 0.79272 0.80897 Alpha virt. eigenvalues -- 0.82524 0.82715 0.82990 0.83405 0.84459 Alpha virt. eigenvalues -- 0.85209 0.85807 0.87046 0.88052 0.88606 Alpha virt. eigenvalues -- 0.90143 0.92168 0.98128 0.99815 1.00991 Alpha virt. eigenvalues -- 1.04463 1.05907 1.09225 1.12806 1.14929 Alpha virt. eigenvalues -- 1.15393 1.16985 1.17586 1.18453 1.21995 Alpha virt. eigenvalues -- 1.23105 1.24970 1.27699 1.29548 1.31055 Alpha virt. eigenvalues -- 1.32501 1.34683 1.35568 1.36936 1.37566 Alpha virt. eigenvalues -- 1.39516 1.42592 1.43736 1.44295 1.46638 Alpha virt. eigenvalues -- 1.49347 1.52496 1.55192 1.56035 1.58654 Alpha virt. eigenvalues -- 1.62158 1.64599 1.65925 1.69070 1.70105 Alpha virt. eigenvalues -- 1.74114 1.75573 1.78709 1.80412 1.83704 Alpha virt. eigenvalues -- 1.86728 1.88588 1.90258 1.92752 1.94623 Alpha virt. eigenvalues -- 1.99006 2.01742 2.03965 2.14272 2.16361 Alpha virt. eigenvalues -- 2.17355 2.20771 2.22906 2.25117 2.28150 Alpha virt. eigenvalues -- 2.31582 2.33045 2.37190 2.39729 2.39918 Alpha virt. eigenvalues -- 2.49648 2.50009 2.54858 2.60206 2.60511 Alpha virt. eigenvalues -- 2.63108 2.64492 2.65011 2.66889 2.72681 Alpha virt. eigenvalues -- 2.75304 2.77068 2.78016 2.79758 2.81837 Alpha virt. eigenvalues -- 2.82957 2.85561 2.87268 2.90619 2.94177 Alpha virt. eigenvalues -- 2.97469 3.03281 3.05708 3.10117 3.10510 Alpha virt. eigenvalues -- 3.11736 3.12638 3.15634 3.19303 3.20537 Alpha virt. eigenvalues -- 3.27907 3.28241 3.30483 3.31877 3.32432 Alpha virt. eigenvalues -- 3.34514 3.35401 3.37911 3.41793 3.42350 Alpha virt. eigenvalues -- 3.43483 3.46735 3.48232 3.50189 3.53414 Alpha virt. eigenvalues -- 3.58089 3.59174 3.60778 3.61134 3.62230 Alpha virt. eigenvalues -- 3.63746 3.67164 3.68144 3.75668 3.78344 Alpha virt. eigenvalues -- 3.78550 3.82753 3.82890 3.88708 3.92922 Alpha virt. eigenvalues -- 3.95535 3.96412 3.96865 4.00203 4.04878 Alpha virt. eigenvalues -- 4.06838 4.13647 4.17081 4.24979 4.33865 Alpha virt. eigenvalues -- 4.54176 4.55979 4.75806 4.82495 4.86097 Alpha virt. eigenvalues -- 5.00438 5.02789 5.04492 5.10254 5.10978 Alpha virt. eigenvalues -- 5.27580 5.36138 5.36857 5.51366 5.90093 Alpha virt. eigenvalues -- 6.99247 7.04523 7.09046 7.45355 7.52360 Alpha virt. eigenvalues -- 23.67821 23.99813 24.01706 24.03356 24.11584 Alpha virt. eigenvalues -- 24.14448 24.16839 35.71499 50.05710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.864827 0.202853 -0.108513 -0.205600 0.014909 -0.021599 2 O 0.202853 8.441237 0.499667 0.039692 0.084915 -0.049283 3 C -0.108513 0.499667 6.089132 0.050859 -0.086959 -0.553215 4 C -0.205600 0.039692 0.050859 7.168169 -0.423297 0.215694 5 C 0.014909 0.084915 -0.086959 -0.423297 6.843453 0.093242 6 C -0.021599 -0.049283 -0.553215 0.215694 0.093242 5.453926 7 C 0.056748 0.039589 0.080472 -0.763859 0.502473 -0.032591 8 C 0.100927 -0.673988 -0.081758 -0.692149 -0.978599 0.546709 9 H -0.000523 0.004754 -0.054240 0.052517 -0.014084 0.033349 10 H 0.000105 -0.000483 0.034505 -0.009715 -0.005653 -0.126606 11 N 0.001735 0.000717 0.007590 0.051541 -0.100929 0.184050 12 H -0.000001 -0.000019 0.002176 0.000721 -0.049974 -0.013412 13 H 0.000004 -0.000015 0.003010 -0.010392 0.049111 -0.014482 14 H 0.000343 -0.000478 0.015381 0.005219 0.426677 -0.099545 15 H 0.002153 -0.008091 -0.136580 0.464717 -0.035229 0.047575 16 H 0.403738 -0.054486 0.028944 -0.019454 -0.004465 0.000286 17 H 0.418744 -0.033636 -0.056783 0.030288 0.023517 -0.000625 18 H 0.411476 -0.034613 -0.040752 0.037987 0.007008 0.002492 7 8 9 10 11 12 1 C 0.056748 0.100927 -0.000523 0.000105 0.001735 -0.000001 2 O 0.039589 -0.673988 0.004754 -0.000483 0.000717 -0.000019 3 C 0.080472 -0.081758 -0.054240 0.034505 0.007590 0.002176 4 C -0.763859 -0.692149 0.052517 -0.009715 0.051541 0.000721 5 C 0.502473 -0.978599 -0.014084 -0.005653 -0.100929 -0.049974 6 C -0.032591 0.546709 0.033349 -0.126606 0.184050 -0.013412 7 C 6.633549 -0.730995 -0.108876 0.447601 -0.075032 0.048389 8 C -0.730995 8.381879 0.432021 -0.004003 -0.003601 -0.007814 9 H -0.108876 0.432021 0.574850 -0.007033 -0.000886 0.000032 10 H 0.447601 -0.004003 -0.007033 0.601683 -0.008025 -0.000170 11 N -0.075032 -0.003601 -0.000886 -0.008025 6.738430 0.362373 12 H 0.048389 -0.007814 0.000032 -0.000170 0.362373 0.473456 13 H -0.041051 -0.005378 -0.000039 0.006666 0.362504 -0.039040 14 H 0.007782 -0.020673 0.000102 -0.000447 -0.008924 0.006809 15 H -0.008771 0.009007 -0.000419 0.000109 -0.001092 -0.000035 16 H -0.000127 0.014280 -0.000084 -0.000001 -0.000002 -0.000000 17 H 0.002824 -0.010925 0.000111 -0.000002 0.000031 0.000001 18 H -0.005090 -0.006006 0.000100 0.000001 -0.000023 -0.000001 13 14 15 16 17 18 1 C 0.000004 0.000343 0.002153 0.403738 0.418744 0.411476 2 O -0.000015 -0.000478 -0.008091 -0.054486 -0.033636 -0.034613 3 C 0.003010 0.015381 -0.136580 0.028944 -0.056783 -0.040752 4 C -0.010392 0.005219 0.464717 -0.019454 0.030288 0.037987 5 C 0.049111 0.426677 -0.035229 -0.004465 0.023517 0.007008 6 C -0.014482 -0.099545 0.047575 0.000286 -0.000625 0.002492 7 C -0.041051 0.007782 -0.008771 -0.000127 0.002824 -0.005090 8 C -0.005378 -0.020673 0.009007 0.014280 -0.010925 -0.006006 9 H -0.000039 0.000102 -0.000419 -0.000084 0.000111 0.000100 10 H 0.006666 -0.000447 0.000109 -0.000001 -0.000002 0.000001 11 N 0.362504 -0.008924 -0.001092 -0.000002 0.000031 -0.000023 12 H -0.039040 0.006809 -0.000035 -0.000000 0.000001 -0.000001 13 H 0.473262 -0.000178 0.000037 0.000000 0.000000 -0.000000 14 H -0.000178 0.606650 -0.007082 -0.000001 0.000037 0.000061 15 H 0.000037 -0.007082 0.592728 0.000191 -0.001259 -0.001330 16 H 0.000000 -0.000001 0.000191 0.555831 -0.029079 -0.028380 17 H 0.000000 0.000037 -0.001259 -0.029079 0.583963 -0.053811 18 H -0.000000 0.000061 -0.001330 -0.028380 -0.053811 0.583203 Mulliken charges: 1 1 C -0.142327 2 O -0.458331 3 C 0.307065 4 C 0.007063 5 C -0.346117 6 C 0.334035 7 C -0.053035 8 C -0.268932 9 H 0.088349 10 H 0.071467 11 N -0.510456 12 H 0.216509 13 H 0.215980 14 H 0.068268 15 H 0.083370 16 H 0.132808 17 H 0.126605 18 H 0.127679 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.244765 2 O -0.458331 3 C 0.307065 4 C 0.090433 5 C -0.277849 6 C 0.334035 7 C 0.018432 8 C -0.180583 11 N -0.077967 Electronic spatial extent (au): = 1375.4371 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4723 Y= -1.2234 Z= 1.0396 Tot= 1.6735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8099 YY= -49.4003 ZZ= -58.5296 XY= -3.4032 XZ= -4.4371 YZ= -0.4210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7700 YY= 1.1797 ZZ= -7.9497 XY= -3.4032 XZ= -4.4371 YZ= -0.4210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1444 YYY= 0.3940 ZZZ= 0.7703 XYY= -7.8764 XXY= -8.8527 XXZ= 17.4088 XZZ= 6.9325 YZZ= -0.0571 YYZ= 0.7455 XYZ= 1.5068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1209.3606 YYYY= -330.2847 ZZZZ= -75.8154 XXXY= -14.4376 XXXZ= -68.9776 YYYX= 11.1508 YYYZ= -1.0094 ZZZX= -3.7330 ZZZY= -0.3436 XXYY= -267.1793 XXZZ= -263.9835 YYZZ= -78.6420 XXYZ= -5.5519 YYXZ= -3.5295 ZZXY= -0.4134 N-N= 4.243099887265D+02 E-N=-1.785908968157D+03 KE= 4.005930145580D+02 B after Tr= -0.000629 0.000476 0.001836 Rot= 1.000000 -0.000106 -0.000080 0.000233 Ang= -0.03 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,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 H,8,B8,7,A7,6,D6,0 H,7,B9,8,A8,3,D7,0 N,6,B10,7,A9,8,D8,0 H,11,B11,6,A10,7,D9,0 H,11,B12,6,A11,7,D10,0 H,5,B13,6,A12,7,D11,0 H,4,B14,5,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.41660771 B2=1.37183629 B3=1.39189949 B4=1.39456378 B5=1.39278312 B6=1.40072625 B7=1.38393783 B8=1.0830587 B9=1.0849157 B10=1.40784923 B11=1.01067067 B12=1.01070583 B13=1.08494618 B14=1.08117056 B15=1.08828492 B16=1.09519626 B17=1.0951452 A1=117.96588794 A2=124.94048152 A3=120.08920697 A4=121.32558572 A5=117.97377086 A6=121.01568572 A7=120.66749441 A8=119.39052459 A9=120.7047838 A10=114.05052712 A11=114.02103152 A12=119.64428429 A13=118.81312961 A14=106.0415848 A15=111.51240138 A16=111.50067435 D1=0.41513636 D2=179.91217926 D3=-0.01775383 D4=0.13054176 D5=-0.19810353 D6=-179.86443072 D7=-179.55800534 D8=-176.89037813 D9=-156.58014768 D10=-28.52459678 D11=-179.58243459 D12=179.9110677 D13=179.75289676 D14=-61.46145293 D15=60.95351005 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H9N1O1\ESSELMAN\11-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H9ON 4- aminoanisole\\0,1\C,0.0031413421,-0.0015684124,-0.0012348075\O,0.00488 14356,-0.0004681743,1.4153714079\C,1.2173121448,0.0018553492,2.0571978 586\C,2.4556618771,0.0114953557,1.4217600481\C,3.6285784779,0.01484149 69,2.1761230735\C,3.5940517217,0.0090784086,3.5684662464\C,2.341112113 ,-0.0030488847,4.194588673\C,1.1730234295,-0.0050190947,3.4523967502\H ,0.2071832101,-0.0122150463,3.9424141252\H,2.2836252015,-0.015787935,5 .2779053587\N,4.777816009,-0.0546432447,4.3278614737\H,5.5889523764,0. 3242126736,3.8588399415\H,4.6929314111,0.3368609198,5.2557867757\H,4.5 845322503,0.0173616436,1.6630399841\H,2.5298090258,0.0176875787,0.3431 527834\H,-1.0431181786,-0.007887104,-0.300676209\H,0.4880796332,0.8939 531823,-0.4041377539\H,0.4987028029,-0.89191598,-0.4025364986\\Version =ES64L-G16RevC.01\State=1-A\HF=-402.2513066\RMSD=5.297e-09\RMSF=3.583e -05\Dipole=0.4500257,0.4137391,-0.2445166\Quadrupole=0.7383839,-5.8740 002,5.1356163,2.7646139,2.4447548,1.8891709\PG=C01 [X(C7H9N1O1)]\\@ The archive entry for this job was punched. EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 20 minutes 7.4 seconds. Elapsed time: 0 days 0 hours 20 minutes 12.1 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon May 11 21:55:58 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-1704971/384979/Gau-121234.chk" --------------------- C7H9ON 4-aminoanisole --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0031413421,-0.0015684124,-0.0012348075 O,0,0.0048814356,-0.0004681743,1.4153714079 C,0,1.2173121448,0.0018553492,2.0571978586 C,0,2.4556618771,0.0114953557,1.4217600481 C,0,3.6285784779,0.0148414969,2.1761230735 C,0,3.5940517217,0.0090784086,3.5684662464 C,0,2.341112113,-0.0030488847,4.194588673 C,0,1.1730234295,-0.0050190947,3.4523967502 H,0,0.2071832101,-0.0122150463,3.9424141252 H,0,2.2836252015,-0.015787935,5.2779053587 N,0,4.777816009,-0.0546432447,4.3278614737 H,0,5.5889523764,0.3242126736,3.8588399415 H,0,4.6929314111,0.3368609198,5.2557867757 H,0,4.5845322503,0.0173616436,1.6630399841 H,0,2.5298090258,0.0176875787,0.3431527834 H,0,-1.0431181786,-0.007887104,-0.300676209 H,0,0.4880796332,0.8939531823,-0.4041377539 H,0,0.4987028029,-0.89191598,-0.4025364986 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4166 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0952 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0951 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3718 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3919 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3959 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3946 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.0812 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3928 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0849 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4007 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4078 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3839 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0849 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0831 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0107 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0107 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 106.0416 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.5124 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.5007 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 109.221 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 109.2377 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 109.2446 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.9659 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.9405 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 116.0764 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 118.9831 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.0892 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 121.0976 calculate D2E/DX2 analytically ! ! A13 A(5,4,15) 118.8131 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.3256 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 119.0295 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 119.6443 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 117.9738 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 121.2366 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 120.7048 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.0157 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.5932 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.3905 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.6124 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 118.7201 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.6675 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 114.0505 calculate D2E/DX2 analytically ! ! A27 A(6,11,13) 114.021 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 110.381 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 179.7529 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,3) -61.4615 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 60.9535 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.4151 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -179.6395 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.9122 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,15) -0.015 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.0317 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,15) -179.9589 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.9844 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0333 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) -0.0356 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 179.9821 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.0178 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,14) 179.6969 calculate D2E/DX2 analytically ! ! D16 D(15,4,5,6) 179.9111 calculate D2E/DX2 analytically ! ! D17 D(15,4,5,14) -0.3742 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.1305 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 176.8043 calculate D2E/DX2 analytically ! ! D20 D(14,5,6,7) -179.5824 calculate D2E/DX2 analytically ! ! D21 D(14,5,6,11) -2.9087 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -0.1981 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 179.513 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -176.8904 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 2.8207 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 26.8365 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,13) 154.8921 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) -156.5801 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,13) -28.5246 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.1537 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -179.8644 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) -179.558 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,9) 0.4239 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 0.003141 -0.001568 -0.001235 2 8 0 0.004881 -0.000468 1.415371 3 6 0 1.217312 0.001855 2.057198 4 6 0 2.455662 0.011495 1.421760 5 6 0 3.628578 0.014841 2.176123 6 6 0 3.594052 0.009078 3.568466 7 6 0 2.341112 -0.003049 4.194589 8 6 0 1.173023 -0.005019 3.452397 9 1 0 0.207183 -0.012215 3.942414 10 1 0 2.283625 -0.015788 5.277905 11 7 0 4.777816 -0.054643 4.327861 12 1 0 5.588952 0.324213 3.858840 13 1 0 4.692931 0.336861 5.255787 14 1 0 4.584532 0.017362 1.663040 15 1 0 2.529809 0.017688 0.343153 16 1 0 -1.043118 -0.007887 -0.300676 17 1 0 0.488080 0.893953 -0.404138 18 1 0 0.498703 -0.891916 -0.402536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416608 0.000000 3 C 2.389847 1.371836 0.000000 4 C 2.835479 2.450818 1.391899 0.000000 5 C 4.229060 3.702723 2.414232 1.394564 0.000000 6 C 5.063350 4.185457 2.816536 2.429873 1.392783 7 C 4.803233 3.630706 2.414827 2.775232 2.394179 8 C 3.646396 2.348201 1.395919 2.401858 2.767493 9 H 3.948938 2.535155 2.138831 3.377857 3.850514 10 H 5.750663 4.484649 3.392682 3.860077 3.380960 11 N 6.445263 5.591640 4.223304 3.720511 2.440400 12 H 6.797617 6.103917 4.739311 3.981791 2.601982 13 H 7.053009 6.069629 4.735307 4.450955 3.274274 14 H 4.874352 4.586378 3.390247 2.142508 1.084946 15 H 2.550103 2.743217 2.158900 1.081171 2.137073 16 H 1.088285 2.010765 3.266376 3.899824 5.287703 17 H 1.095196 2.084247 2.717681 2.825600 4.158523 18 H 1.095145 2.084065 2.713949 2.823809 4.155456 6 7 8 9 10 6 C 0.000000 7 C 1.400726 0.000000 8 C 2.423850 1.383938 0.000000 9 H 3.407517 2.148797 1.083059 0.000000 10 H 2.154070 1.084916 2.136828 2.468838 0.000000 11 N 1.407849 2.440891 3.709910 4.587053 2.669285 12 H 2.040406 3.281508 4.446799 5.392922 3.613106 13 H 2.040105 2.602448 3.969742 4.687082 2.435078 14 H 2.147503 3.382616 3.852362 4.935343 4.285152 15 H 3.396371 3.856111 3.392459 4.283709 4.941003 16 H 6.039362 5.626761 4.358537 4.423470 6.495218 17 H 5.119731 5.038514 4.018726 4.448883 6.028037 18 H 5.114864 5.031711 4.012705 4.442685 6.018386 11 12 13 14 15 11 N 0.000000 12 H 1.010671 0.000000 13 H 1.010706 1.659661 0.000000 14 H 2.672792 2.434041 3.608554 0.000000 15 H 4.575661 4.670372 5.377262 2.442128 0.000000 16 H 7.436990 7.835574 7.993460 5.960475 3.630562 17 H 6.457050 6.672068 7.072897 4.671462 2.344130 18 H 6.433389 6.748995 7.149690 4.667697 2.347088 16 17 18 16 H 0.000000 17 H 1.780053 0.000000 18 H 1.780195 1.785901 0.000000 Stoichiometry C7H9NO Framework group C1[X(C7H9NO)] Deg. of freedom 48 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 3.203249 -0.498006 0.002735 2 8 0 2.283037 0.579007 0.008170 3 6 0 0.943958 0.281077 0.001835 4 6 0 0.413617 -1.005824 -0.001333 5 6 0 -0.968390 -1.192483 -0.005954 6 6 0 -1.845231 -0.110358 -0.007139 7 6 0 -1.297732 1.178935 -0.006358 8 6 0 0.072700 1.371716 -0.000367 9 1 0 0.489957 2.371168 0.002410 10 1 0 -1.956615 2.040815 -0.015266 11 7 0 -3.238444 -0.299686 -0.078904 12 1 0 -3.553319 -1.185799 0.291384 13 1 0 -3.777573 0.458455 0.316177 14 1 0 -1.363140 -2.203041 -0.013391 15 1 0 1.056796 -1.874872 0.000896 16 1 0 4.193790 -0.047241 0.004670 17 1 0 3.091328 -1.126368 0.892730 18 1 0 3.090563 -1.117710 -0.893151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8908040 0.9877554 0.8268190 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 315 symmetry adapted cartesian basis functions of A symmetry. There are 297 symmetry adapted basis functions of A symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.3099887265 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 297 RedAO= T EigKep= 1.85D-06 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384979/Gau-121234.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) = -402.251306584 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: 1 297 NBasis= 297 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 297 NOA= 33 NOB= 33 NVA= 264 NVB= 264 **** Warning!!: The largest alpha MO coefficient is 0.16467341D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.53D-14 1.75D-09 XBig12= 1.53D+02 7.67D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.53D-14 1.75D-09 XBig12= 4.17D+01 1.54D+00. 54 vectors produced by pass 2 Test12= 1.53D-14 1.75D-09 XBig12= 4.28D-01 1.03D-01. 54 vectors produced by pass 3 Test12= 1.53D-14 1.75D-09 XBig12= 1.45D-03 4.57D-03. 54 vectors produced by pass 4 Test12= 1.53D-14 1.75D-09 XBig12= 3.12D-06 1.59D-04. 45 vectors produced by pass 5 Test12= 1.53D-14 1.75D-09 XBig12= 5.81D-09 7.12D-06. 17 vectors produced by pass 6 Test12= 1.53D-14 1.75D-09 XBig12= 1.29D-11 4.47D-07. 3 vectors produced by pass 7 Test12= 1.53D-14 1.75D-09 XBig12= 1.69D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 335 with 57 vectors. Isotropic polarizability for W= 0.000000 98.25 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14851 -14.31743 -10.22228 -10.22096 -10.20633 Alpha occ. eigenvalues -- -10.17056 -10.16887 -10.16837 -10.16715 -1.06179 Alpha occ. eigenvalues -- -0.91840 -0.84002 -0.75297 -0.74124 -0.68882 Alpha occ. eigenvalues -- -0.62034 -0.59137 -0.53768 -0.51827 -0.50420 Alpha occ. eigenvalues -- -0.46796 -0.46174 -0.44860 -0.42535 -0.41047 Alpha occ. eigenvalues -- -0.39986 -0.38587 -0.36093 -0.34632 -0.32935 Alpha occ. eigenvalues -- -0.28507 -0.25548 -0.19579 Alpha virt. eigenvalues -- -0.01450 -0.00206 0.00664 0.01381 0.02123 Alpha virt. eigenvalues -- 0.02978 0.03512 0.04849 0.04962 0.06479 Alpha virt. eigenvalues -- 0.07444 0.07805 0.08542 0.08852 0.10476 Alpha virt. eigenvalues -- 0.10545 0.11638 0.12569 0.13569 0.13818 Alpha virt. eigenvalues -- 0.14216 0.14700 0.15470 0.15785 0.16239 Alpha virt. eigenvalues -- 0.16926 0.17253 0.18619 0.19117 0.19486 Alpha virt. eigenvalues -- 0.20269 0.20769 0.21022 0.21154 0.21695 Alpha virt. eigenvalues -- 0.22403 0.22600 0.22876 0.23813 0.24481 Alpha virt. eigenvalues -- 0.24979 0.26011 0.27393 0.27975 0.28752 Alpha virt. eigenvalues -- 0.29069 0.29358 0.29501 0.33505 0.33765 Alpha virt. eigenvalues -- 0.34575 0.35727 0.37161 0.38301 0.40189 Alpha virt. eigenvalues -- 0.42650 0.46945 0.48199 0.50431 0.50715 Alpha virt. eigenvalues -- 0.51945 0.52823 0.53095 0.53535 0.53654 Alpha virt. eigenvalues -- 0.55273 0.56177 0.57309 0.58708 0.59128 Alpha virt. eigenvalues -- 0.60111 0.60462 0.62166 0.63749 0.64303 Alpha virt. eigenvalues -- 0.65460 0.65639 0.67096 0.68100 0.68986 Alpha virt. eigenvalues -- 0.70309 0.70645 0.72593 0.73250 0.75251 Alpha virt. eigenvalues -- 0.76003 0.76280 0.77640 0.79272 0.80897 Alpha virt. eigenvalues -- 0.82524 0.82715 0.82990 0.83405 0.84459 Alpha virt. eigenvalues -- 0.85209 0.85807 0.87046 0.88052 0.88606 Alpha virt. eigenvalues -- 0.90143 0.92168 0.98128 0.99815 1.00991 Alpha virt. eigenvalues -- 1.04463 1.05907 1.09225 1.12806 1.14929 Alpha virt. eigenvalues -- 1.15393 1.16985 1.17586 1.18453 1.21995 Alpha virt. eigenvalues -- 1.23105 1.24970 1.27699 1.29548 1.31055 Alpha virt. eigenvalues -- 1.32501 1.34683 1.35568 1.36936 1.37566 Alpha virt. eigenvalues -- 1.39516 1.42592 1.43736 1.44295 1.46638 Alpha virt. eigenvalues -- 1.49347 1.52496 1.55192 1.56035 1.58654 Alpha virt. eigenvalues -- 1.62158 1.64599 1.65925 1.69070 1.70105 Alpha virt. eigenvalues -- 1.74114 1.75573 1.78709 1.80412 1.83704 Alpha virt. eigenvalues -- 1.86728 1.88588 1.90258 1.92752 1.94623 Alpha virt. eigenvalues -- 1.99006 2.01742 2.03965 2.14272 2.16361 Alpha virt. eigenvalues -- 2.17355 2.20771 2.22906 2.25117 2.28150 Alpha virt. eigenvalues -- 2.31582 2.33045 2.37190 2.39729 2.39918 Alpha virt. eigenvalues -- 2.49648 2.50009 2.54858 2.60206 2.60511 Alpha virt. eigenvalues -- 2.63108 2.64492 2.65011 2.66889 2.72681 Alpha virt. eigenvalues -- 2.75304 2.77068 2.78016 2.79758 2.81837 Alpha virt. eigenvalues -- 2.82957 2.85561 2.87268 2.90619 2.94177 Alpha virt. eigenvalues -- 2.97469 3.03281 3.05708 3.10117 3.10510 Alpha virt. eigenvalues -- 3.11736 3.12638 3.15634 3.19303 3.20537 Alpha virt. eigenvalues -- 3.27907 3.28241 3.30483 3.31877 3.32432 Alpha virt. eigenvalues -- 3.34514 3.35401 3.37911 3.41793 3.42350 Alpha virt. eigenvalues -- 3.43483 3.46735 3.48232 3.50189 3.53414 Alpha virt. eigenvalues -- 3.58089 3.59174 3.60778 3.61134 3.62230 Alpha virt. eigenvalues -- 3.63746 3.67164 3.68144 3.75668 3.78344 Alpha virt. eigenvalues -- 3.78550 3.82753 3.82890 3.88708 3.92922 Alpha virt. eigenvalues -- 3.95535 3.96412 3.96865 4.00203 4.04878 Alpha virt. eigenvalues -- 4.06838 4.13647 4.17081 4.24979 4.33865 Alpha virt. eigenvalues -- 4.54176 4.55979 4.75806 4.82495 4.86097 Alpha virt. eigenvalues -- 5.00438 5.02789 5.04492 5.10254 5.10978 Alpha virt. eigenvalues -- 5.27580 5.36138 5.36857 5.51366 5.90093 Alpha virt. eigenvalues -- 6.99247 7.04523 7.09046 7.45355 7.52360 Alpha virt. eigenvalues -- 23.67821 23.99813 24.01706 24.03356 24.11584 Alpha virt. eigenvalues -- 24.14448 24.16839 35.71499 50.05710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.864827 0.202853 -0.108513 -0.205600 0.014909 -0.021599 2 O 0.202853 8.441238 0.499667 0.039692 0.084915 -0.049283 3 C -0.108513 0.499667 6.089131 0.050859 -0.086959 -0.553215 4 C -0.205600 0.039692 0.050859 7.168169 -0.423297 0.215694 5 C 0.014909 0.084915 -0.086959 -0.423297 6.843453 0.093242 6 C -0.021599 -0.049283 -0.553215 0.215694 0.093242 5.453927 7 C 0.056748 0.039589 0.080472 -0.763859 0.502473 -0.032591 8 C 0.100927 -0.673988 -0.081758 -0.692149 -0.978599 0.546708 9 H -0.000523 0.004754 -0.054240 0.052517 -0.014084 0.033349 10 H 0.000105 -0.000483 0.034505 -0.009715 -0.005653 -0.126606 11 N 0.001735 0.000717 0.007590 0.051541 -0.100929 0.184050 12 H -0.000001 -0.000019 0.002176 0.000721 -0.049974 -0.013412 13 H 0.000004 -0.000015 0.003010 -0.010392 0.049111 -0.014482 14 H 0.000343 -0.000478 0.015381 0.005219 0.426677 -0.099545 15 H 0.002153 -0.008091 -0.136580 0.464717 -0.035229 0.047575 16 H 0.403738 -0.054486 0.028944 -0.019454 -0.004465 0.000286 17 H 0.418744 -0.033636 -0.056783 0.030288 0.023517 -0.000625 18 H 0.411476 -0.034613 -0.040752 0.037987 0.007008 0.002492 7 8 9 10 11 12 1 C 0.056748 0.100927 -0.000523 0.000105 0.001735 -0.000001 2 O 0.039589 -0.673988 0.004754 -0.000483 0.000717 -0.000019 3 C 0.080472 -0.081758 -0.054240 0.034505 0.007590 0.002176 4 C -0.763859 -0.692149 0.052517 -0.009715 0.051541 0.000721 5 C 0.502473 -0.978599 -0.014084 -0.005653 -0.100929 -0.049974 6 C -0.032591 0.546708 0.033349 -0.126606 0.184050 -0.013412 7 C 6.633549 -0.730995 -0.108876 0.447601 -0.075032 0.048389 8 C -0.730995 8.381878 0.432021 -0.004003 -0.003601 -0.007814 9 H -0.108876 0.432021 0.574850 -0.007033 -0.000886 0.000032 10 H 0.447601 -0.004003 -0.007033 0.601683 -0.008025 -0.000170 11 N -0.075032 -0.003601 -0.000886 -0.008025 6.738430 0.362373 12 H 0.048389 -0.007814 0.000032 -0.000170 0.362373 0.473456 13 H -0.041051 -0.005378 -0.000039 0.006666 0.362504 -0.039040 14 H 0.007782 -0.020673 0.000102 -0.000447 -0.008924 0.006809 15 H -0.008771 0.009007 -0.000419 0.000109 -0.001092 -0.000035 16 H -0.000127 0.014280 -0.000084 -0.000001 -0.000002 -0.000000 17 H 0.002824 -0.010925 0.000111 -0.000002 0.000031 0.000001 18 H -0.005090 -0.006006 0.000100 0.000001 -0.000023 -0.000001 13 14 15 16 17 18 1 C 0.000004 0.000343 0.002153 0.403738 0.418744 0.411476 2 O -0.000015 -0.000478 -0.008091 -0.054486 -0.033636 -0.034613 3 C 0.003010 0.015381 -0.136580 0.028944 -0.056783 -0.040752 4 C -0.010392 0.005219 0.464717 -0.019454 0.030288 0.037987 5 C 0.049111 0.426677 -0.035229 -0.004465 0.023517 0.007008 6 C -0.014482 -0.099545 0.047575 0.000286 -0.000625 0.002492 7 C -0.041051 0.007782 -0.008771 -0.000127 0.002824 -0.005090 8 C -0.005378 -0.020673 0.009007 0.014280 -0.010925 -0.006006 9 H -0.000039 0.000102 -0.000419 -0.000084 0.000111 0.000100 10 H 0.006666 -0.000447 0.000109 -0.000001 -0.000002 0.000001 11 N 0.362504 -0.008924 -0.001092 -0.000002 0.000031 -0.000023 12 H -0.039040 0.006809 -0.000035 -0.000000 0.000001 -0.000001 13 H 0.473262 -0.000178 0.000037 0.000000 0.000000 -0.000000 14 H -0.000178 0.606650 -0.007082 -0.000001 0.000037 0.000061 15 H 0.000037 -0.007082 0.592728 0.000191 -0.001259 -0.001330 16 H 0.000000 -0.000001 0.000191 0.555831 -0.029079 -0.028380 17 H 0.000000 0.000037 -0.001259 -0.029079 0.583963 -0.053811 18 H -0.000000 0.000061 -0.001330 -0.028380 -0.053811 0.583203 Mulliken charges: 1 1 C -0.142327 2 O -0.458331 3 C 0.307065 4 C 0.007063 5 C -0.346117 6 C 0.334035 7 C -0.053035 8 C -0.268932 9 H 0.088349 10 H 0.071467 11 N -0.510456 12 H 0.216509 13 H 0.215980 14 H 0.068268 15 H 0.083370 16 H 0.132808 17 H 0.126605 18 H 0.127679 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.244766 2 O -0.458331 3 C 0.307065 4 C 0.090433 5 C -0.277849 6 C 0.334035 7 C 0.018432 8 C -0.180583 11 N -0.077967 APT charges: 1 1 C 0.520647 2 O -0.895903 3 C 0.488513 4 C -0.077474 5 C -0.086320 6 C 0.421229 7 C -0.066224 8 C -0.051257 9 H 0.052129 10 H 0.023276 11 N -0.656406 12 H 0.168290 13 H 0.171522 14 H 0.020522 15 H 0.049627 16 H -0.004989 17 H -0.039194 18 H -0.037987 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.438476 2 O -0.895903 3 C 0.488513 4 C -0.027847 5 C -0.065798 6 C 0.421229 7 C -0.042948 8 C 0.000872 11 N -0.316594 Electronic spatial extent (au): = 1375.4371 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4723 Y= -1.2234 Z= 1.0396 Tot= 1.6735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8099 YY= -49.4003 ZZ= -58.5296 XY= -3.4032 XZ= -4.4371 YZ= -0.4210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7700 YY= 1.1797 ZZ= -7.9497 XY= -3.4032 XZ= -4.4371 YZ= -0.4210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1444 YYY= 0.3940 ZZZ= 0.7703 XYY= -7.8764 XXY= -8.8527 XXZ= 17.4088 XZZ= 6.9325 YZZ= -0.0571 YYZ= 0.7455 XYZ= 1.5068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1209.3607 YYYY= -330.2847 ZZZZ= -75.8154 XXXY= -14.4376 XXXZ= -68.9777 YYYX= 11.1509 YYYZ= -1.0094 ZZZX= -3.7330 ZZZY= -0.3436 XXYY= -267.1793 XXZZ= -263.9835 YYZZ= -78.6420 XXYZ= -5.5519 YYXZ= -3.5295 ZZXY= -0.4134 N-N= 4.243099887265D+02 E-N=-1.785908967263D+03 KE= 4.005930145467D+02 Exact polarizability: 135.760 -1.105 98.008 0.120 0.009 60.968 Approx polarizability: 193.124 1.816 165.582 0.736 0.087 93.042 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 --- -5.1175 -4.0285 -0.0009 -0.0009 0.0004 3.3751 Low frequencies --- 75.0215 149.1347 228.4901 Diagonal vibrational polarizability: 31.1953550 13.6338629 34.1007029 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 -- 75.0199 149.1346 228.4901 Red. masses -- 3.1247 3.8593 1.1362 Frc consts -- 0.0104 0.0506 0.0349 IR Inten -- 4.7639 0.7572 21.3854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.28 0.00 0.00 -0.02 -0.05 -0.06 0.00 2 8 0.00 0.00 -0.15 -0.00 -0.00 0.28 0.01 -0.00 0.00 3 6 0.00 0.00 -0.12 0.00 -0.00 -0.02 0.00 0.03 0.00 4 6 0.00 0.00 -0.18 0.00 -0.00 -0.11 0.01 0.03 -0.00 5 6 0.00 -0.00 -0.11 0.00 -0.00 -0.12 0.02 0.02 0.02 6 6 0.00 -0.00 0.02 0.00 0.00 -0.03 0.01 0.00 -0.00 7 6 -0.00 -0.00 0.05 0.00 -0.00 -0.17 -0.01 0.01 -0.03 8 6 -0.00 0.00 -0.02 0.00 -0.00 -0.16 -0.01 0.03 -0.00 9 1 -0.00 0.00 0.02 0.00 -0.00 -0.19 -0.02 0.03 -0.02 10 1 -0.00 -0.00 0.14 0.00 -0.00 -0.22 -0.02 0.00 -0.08 11 7 -0.01 0.00 0.14 -0.01 -0.00 0.24 0.01 -0.01 0.00 12 1 0.03 -0.02 0.12 0.06 0.03 0.37 0.11 -0.29 -0.60 13 1 0.03 -0.02 0.23 0.07 0.02 0.30 -0.00 -0.33 0.61 14 1 0.00 0.00 -0.15 -0.00 0.00 -0.11 0.03 0.01 0.08 15 1 0.00 0.00 -0.27 -0.00 -0.00 -0.11 0.02 0.04 0.01 16 1 0.00 -0.00 0.42 0.00 0.00 0.25 -0.02 -0.12 -0.03 17 1 -0.21 0.19 0.39 -0.08 -0.33 -0.26 -0.07 -0.04 0.01 18 1 0.21 -0.19 0.39 0.08 0.34 -0.26 -0.11 -0.06 0.01 4 5 6 A A A Frequencies -- 230.7969 244.0953 362.8171 Red. masses -- 2.5623 1.1404 4.7118 Frc consts -- 0.0804 0.0400 0.3654 IR Inten -- 2.6784 0.3174 8.1600 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.18 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.03 2 8 -0.03 -0.01 0.00 -0.00 -0.00 -0.04 -0.00 0.01 -0.19 3 6 -0.01 -0.12 0.00 -0.00 -0.00 -0.03 -0.00 0.00 0.24 4 6 -0.04 -0.10 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.18 5 6 -0.07 -0.04 0.02 -0.00 -0.00 0.07 0.01 -0.01 -0.15 6 6 -0.03 -0.00 -0.00 -0.00 0.00 0.04 0.01 -0.01 -0.24 7 6 0.02 -0.03 -0.02 0.00 0.00 0.03 0.00 -0.01 -0.20 8 6 0.02 -0.09 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.23 9 1 0.07 -0.12 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.31 10 1 0.06 -0.00 -0.06 0.00 0.00 0.02 -0.00 -0.02 -0.30 11 7 -0.06 0.16 0.00 0.00 0.00 -0.04 -0.02 0.02 0.13 12 1 -0.11 -0.01 -0.44 -0.02 -0.01 -0.10 0.10 0.05 0.31 13 1 0.05 -0.00 0.45 -0.02 -0.01 -0.05 0.16 0.04 0.32 14 1 -0.11 -0.03 0.06 -0.00 -0.00 0.09 0.01 -0.01 -0.17 15 1 -0.06 -0.12 0.01 -0.00 -0.00 -0.02 0.01 0.00 0.20 16 1 0.08 0.38 -0.03 0.00 0.00 0.59 -0.01 -0.01 0.26 17 1 0.32 0.17 0.02 -0.38 -0.30 -0.27 -0.24 -0.06 -0.10 18 1 0.28 0.14 0.01 0.38 0.31 -0.27 0.19 0.06 -0.10 7 8 9 A A A Frequencies -- 367.7415 426.2983 431.7800 Red. masses -- 3.4354 3.0208 4.7458 Frc consts -- 0.2737 0.3234 0.5213 IR Inten -- 1.3337 0.4175 0.9782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.02 0.00 -0.00 0.00 -0.00 -0.18 0.12 0.00 2 8 -0.06 0.11 0.01 -0.00 0.00 -0.02 -0.21 0.01 -0.00 3 6 -0.02 0.01 -0.01 -0.00 -0.00 0.01 -0.11 -0.15 0.00 4 6 0.09 -0.03 -0.01 -0.00 -0.00 0.23 -0.02 -0.18 -0.00 5 6 0.08 -0.15 0.01 0.00 -0.00 -0.22 -0.01 0.03 -0.00 6 6 0.09 -0.14 0.01 0.00 -0.00 -0.01 0.16 0.14 -0.00 7 6 0.04 -0.13 0.01 0.00 -0.00 0.20 0.09 0.17 -0.00 8 6 -0.02 -0.02 -0.01 0.00 -0.00 -0.20 0.08 -0.03 0.00 9 1 -0.06 -0.00 -0.02 0.00 -0.00 -0.42 0.33 -0.14 0.01 10 1 -0.06 -0.20 -0.01 -0.00 -0.00 0.41 0.12 0.19 0.01 11 7 0.06 0.24 -0.01 -0.00 0.01 0.01 0.23 -0.09 0.01 12 1 -0.27 0.31 -0.11 0.02 -0.04 -0.10 0.44 -0.14 0.06 13 1 0.33 0.39 0.06 0.02 -0.05 0.14 0.03 -0.19 -0.07 14 1 0.14 -0.18 0.03 0.00 -0.00 -0.45 -0.24 0.11 -0.02 15 1 0.15 0.02 -0.01 -0.00 -0.00 0.47 -0.05 -0.20 -0.01 16 1 -0.13 -0.14 -0.02 -0.00 -0.00 0.08 -0.20 0.16 0.00 17 1 -0.29 0.03 0.00 -0.05 -0.03 -0.03 -0.15 0.11 -0.00 18 1 -0.32 0.03 0.01 0.04 0.04 -0.03 -0.15 0.10 0.00 10 11 12 A A A Frequencies -- 516.7352 533.8149 653.5376 Red. masses -- 2.0814 4.2530 1.6233 Frc consts -- 0.3274 0.7140 0.4085 IR Inten -- 43.6900 1.7846 277.7102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.13 0.04 -0.00 -0.02 0.01 -0.00 2 8 0.00 0.00 -0.05 0.13 0.24 0.00 -0.03 -0.02 -0.00 3 6 -0.00 -0.00 0.21 0.17 -0.10 0.00 -0.00 0.02 0.05 4 6 -0.00 0.00 -0.03 0.04 -0.09 -0.00 -0.01 0.02 -0.03 5 6 -0.00 -0.00 -0.05 -0.04 0.10 0.00 -0.01 -0.02 0.05 6 6 -0.00 -0.00 0.21 -0.12 0.05 0.00 0.02 -0.01 -0.00 7 6 -0.00 0.00 -0.04 0.07 -0.02 0.00 0.07 -0.02 0.05 8 6 -0.00 -0.00 -0.03 0.10 -0.21 -0.00 0.06 0.05 -0.03 9 1 0.00 -0.00 -0.45 0.14 -0.22 -0.00 0.07 0.05 -0.16 10 1 0.00 -0.00 -0.46 0.26 0.13 0.01 0.06 -0.03 -0.04 11 7 0.02 0.00 -0.02 -0.16 -0.05 -0.01 -0.10 -0.02 -0.13 12 1 -0.09 -0.02 -0.18 -0.05 -0.07 0.05 0.24 0.13 0.61 13 1 -0.10 -0.00 -0.18 -0.24 -0.10 -0.00 0.26 -0.10 0.59 14 1 -0.00 0.00 -0.46 -0.05 0.11 -0.00 0.01 -0.03 -0.05 15 1 -0.00 -0.00 -0.44 -0.17 -0.24 -0.01 0.02 0.04 -0.17 16 1 0.00 -0.00 0.00 0.03 -0.32 -0.00 -0.03 0.05 -0.01 17 1 -0.02 0.02 0.01 -0.38 0.08 -0.01 0.00 0.02 0.00 18 1 0.02 -0.02 0.01 -0.38 0.08 0.01 0.01 0.01 0.00 13 14 15 A A A Frequencies -- 657.9844 719.6958 749.1789 Red. masses -- 5.2750 3.5733 3.2432 Frc consts -- 1.3456 1.0905 1.0725 IR Inten -- 25.1252 18.1331 6.0161 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.00 0.02 -0.01 -0.00 0.09 -0.05 0.00 2 8 -0.02 -0.05 -0.00 0.05 0.04 -0.02 0.16 0.14 0.01 3 6 -0.00 -0.08 0.03 -0.00 -0.00 0.27 -0.01 -0.00 -0.07 4 6 0.27 -0.12 -0.01 -0.05 -0.01 -0.14 -0.14 -0.06 0.03 5 6 0.23 0.19 0.03 -0.05 -0.02 0.12 -0.14 -0.09 0.00 6 6 0.01 0.08 -0.00 0.00 0.00 -0.26 0.07 0.02 0.05 7 6 -0.27 0.13 0.03 -0.03 0.01 0.13 -0.12 0.04 -0.01 8 6 -0.23 -0.17 -0.02 -0.03 -0.01 -0.14 -0.12 -0.02 0.03 9 1 -0.16 -0.20 -0.09 -0.05 -0.01 -0.41 -0.16 -0.00 0.03 10 1 -0.24 0.16 -0.02 -0.05 -0.00 0.42 -0.22 -0.04 -0.17 11 7 -0.04 0.06 -0.07 0.07 0.01 0.06 0.16 0.02 -0.06 12 1 0.06 0.17 0.32 0.03 -0.04 -0.13 0.35 0.09 0.29 13 1 0.23 0.08 0.32 0.01 0.05 -0.13 0.32 -0.03 0.29 14 1 0.16 0.22 -0.02 -0.07 -0.01 0.49 -0.31 -0.03 -0.23 15 1 0.22 -0.16 -0.09 -0.06 -0.02 -0.34 -0.19 -0.10 -0.03 16 1 0.00 0.01 -0.00 0.05 -0.07 0.00 0.19 -0.27 -0.01 17 1 0.06 -0.05 0.00 -0.03 0.00 -0.00 -0.06 -0.03 -0.00 18 1 0.07 -0.05 -0.00 -0.00 -0.02 0.00 -0.07 -0.03 0.01 16 17 18 A A A Frequencies -- 801.0648 834.1624 852.4531 Red. masses -- 1.2808 1.8541 4.8494 Frc consts -- 0.4842 0.7601 2.0762 IR Inten -- 5.9555 71.4021 8.1816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.05 -0.04 0.00 2 8 0.00 0.00 -0.01 0.02 0.02 -0.02 0.06 0.07 0.01 3 6 -0.00 -0.00 0.02 -0.01 -0.00 0.13 -0.07 -0.01 -0.04 4 6 -0.00 -0.01 -0.09 0.01 -0.04 -0.07 0.13 -0.25 0.03 5 6 -0.00 -0.00 -0.09 -0.00 -0.04 -0.06 0.02 -0.25 0.02 6 6 0.00 0.00 0.04 0.01 0.00 0.14 0.01 -0.00 -0.06 7 6 -0.00 0.01 0.06 -0.01 0.03 -0.12 -0.04 0.25 0.04 8 6 -0.00 0.00 0.06 -0.00 0.04 -0.10 0.05 0.27 0.03 9 1 0.00 0.00 -0.36 0.02 0.02 0.55 0.30 0.17 -0.19 10 1 -0.01 -0.00 -0.41 -0.04 0.02 0.64 -0.15 0.17 -0.17 11 7 0.00 -0.00 -0.01 -0.02 -0.00 -0.04 -0.18 -0.03 0.04 12 1 0.00 0.02 0.06 -0.00 0.02 0.05 -0.28 -0.06 -0.13 13 1 0.02 0.01 -0.01 -0.00 -0.03 0.07 -0.27 -0.01 -0.13 14 1 -0.01 -0.00 0.55 -0.04 -0.03 0.29 -0.11 -0.21 -0.07 15 1 -0.01 -0.01 0.60 0.03 -0.02 0.33 0.30 -0.13 -0.16 16 1 0.01 -0.01 0.02 0.03 -0.04 0.02 0.10 -0.16 -0.01 17 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 -0.00 18 1 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 0.00 19 20 21 A A A Frequencies -- 913.0157 943.5365 1024.3912 Red. masses -- 1.3692 1.3395 2.6554 Frc consts -- 0.6725 0.7026 1.6418 IR Inten -- 0.3991 0.2527 0.1108 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 -0.02 0.01 0.00 2 8 0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.00 3 6 -0.00 -0.00 -0.04 0.00 -0.00 0.03 0.01 -0.00 0.00 4 6 -0.01 0.00 0.12 -0.00 -0.00 0.02 -0.05 0.19 -0.00 5 6 -0.00 0.00 -0.12 0.00 0.00 -0.03 0.00 -0.19 -0.00 6 6 0.00 0.00 0.04 -0.00 -0.00 -0.02 0.01 -0.01 0.00 7 6 -0.00 -0.00 -0.02 -0.00 0.00 0.11 -0.06 0.19 -0.00 8 6 -0.00 -0.00 0.02 0.00 0.00 -0.12 0.01 -0.19 0.00 9 1 -0.00 -0.00 -0.14 0.01 -0.00 0.72 0.37 -0.34 0.00 10 1 -0.00 -0.00 0.13 -0.00 -0.01 -0.64 0.20 0.39 0.00 11 7 0.00 -0.00 -0.02 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 12 1 0.01 0.01 0.03 -0.01 -0.00 0.00 -0.03 0.01 0.03 13 1 0.01 -0.00 0.01 0.00 0.01 -0.01 0.03 0.00 0.04 14 1 -0.00 -0.00 0.69 0.00 -0.00 0.15 0.32 -0.31 -0.00 15 1 -0.01 -0.00 -0.67 -0.00 -0.00 -0.14 0.22 0.39 0.00 16 1 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.03 0.04 0.00 17 1 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.02 0.00 -0.00 22 23 24 A A A Frequencies -- 1064.0759 1091.0299 1150.1272 Red. masses -- 6.1295 1.4555 1.2265 Frc consts -- 4.0890 1.0208 0.9559 IR Inten -- 61.1993 5.2560 11.5618 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.32 -0.00 -0.03 0.01 0.00 -0.01 -0.02 0.00 2 8 -0.23 0.30 0.00 0.01 -0.02 -0.00 -0.01 0.00 -0.00 3 6 -0.24 0.01 -0.00 0.01 0.05 0.00 0.02 0.01 0.00 4 6 0.01 0.03 0.00 0.05 -0.02 0.00 0.06 -0.00 0.00 5 6 0.06 0.05 0.00 -0.02 -0.09 -0.00 -0.07 -0.01 -0.00 6 6 0.02 0.03 -0.01 -0.01 0.10 -0.00 -0.00 -0.02 0.00 7 6 0.14 -0.08 0.00 0.03 -0.06 0.00 0.06 0.03 0.00 8 6 -0.01 -0.08 -0.00 -0.04 -0.04 -0.00 -0.05 -0.02 -0.00 9 1 0.24 -0.19 0.01 -0.36 0.09 0.00 -0.44 0.14 0.00 10 1 0.30 0.03 -0.02 0.12 0.01 -0.02 0.44 0.32 -0.00 11 7 -0.03 0.01 0.01 -0.01 0.08 0.00 0.01 -0.05 -0.00 12 1 0.11 -0.04 -0.00 0.57 -0.08 0.12 -0.29 0.03 -0.06 13 1 -0.19 -0.06 -0.07 -0.53 -0.23 -0.12 0.28 0.11 0.06 14 1 0.10 0.03 -0.00 -0.10 -0.07 0.01 -0.42 0.13 0.00 15 1 0.22 0.20 0.00 0.28 0.14 -0.00 0.24 0.13 -0.00 16 1 0.19 -0.19 -0.00 -0.05 0.07 0.00 -0.04 0.06 -0.00 17 1 0.19 -0.22 0.02 0.04 0.00 0.01 0.04 -0.01 0.01 18 1 0.19 -0.22 -0.03 0.04 0.00 -0.01 0.04 -0.01 -0.01 25 26 27 A A A Frequencies -- 1171.3865 1196.9877 1204.0689 Red. masses -- 1.2736 1.1459 1.4436 Frc consts -- 1.0296 0.9673 1.2331 IR Inten -- 0.9891 4.0066 13.9966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.14 0.02 -0.01 0.00 -0.09 -0.11 -0.00 2 8 0.00 0.00 -0.06 -0.03 0.01 -0.00 0.01 0.07 0.00 3 6 -0.00 -0.00 -0.00 0.03 -0.00 0.00 0.08 0.05 0.00 4 6 -0.00 0.00 0.00 -0.05 -0.03 -0.00 -0.00 -0.02 -0.00 5 6 -0.00 0.00 -0.00 0.05 -0.03 0.00 -0.01 -0.02 0.00 6 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 7 6 -0.00 -0.00 0.00 0.02 0.04 0.00 -0.03 0.01 -0.00 8 6 0.00 -0.00 0.00 -0.03 0.02 -0.00 0.03 -0.01 0.00 9 1 0.00 -0.00 -0.01 -0.43 0.19 0.00 0.06 -0.02 -0.00 10 1 -0.00 -0.00 -0.00 0.31 0.26 -0.00 -0.11 -0.05 0.00 11 7 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 12 1 0.00 0.00 0.00 0.04 -0.00 0.01 -0.03 0.01 -0.01 13 1 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.03 0.01 0.01 14 1 0.00 0.00 -0.00 0.52 -0.21 -0.00 -0.05 -0.01 0.00 15 1 0.00 0.00 -0.02 -0.43 -0.32 0.00 -0.18 -0.17 -0.00 16 1 -0.00 0.00 -0.28 0.02 -0.01 -0.00 -0.42 0.60 0.00 17 1 0.38 -0.52 -0.18 -0.03 -0.00 -0.01 0.40 -0.07 0.09 18 1 -0.38 0.52 -0.18 -0.03 -0.00 0.00 0.40 -0.07 -0.09 28 29 30 A A A Frequencies -- 1265.0093 1283.9603 1332.3133 Red. masses -- 3.3203 4.3409 2.5344 Frc consts -- 3.1305 4.2163 2.6506 IR Inten -- 296.6299 13.9452 18.1630 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 -0.00 -0.03 0.03 0.00 0.06 0.02 0.00 2 8 -0.21 0.01 -0.00 0.08 -0.01 0.00 -0.06 -0.04 -0.00 3 6 0.29 -0.03 0.00 -0.10 0.05 -0.00 0.03 0.26 0.00 4 6 0.07 0.10 0.00 -0.17 0.02 -0.00 -0.01 -0.07 -0.00 5 6 -0.08 -0.06 -0.00 0.16 -0.02 0.00 0.10 -0.08 0.00 6 6 0.11 -0.03 -0.00 0.38 0.11 -0.01 -0.05 0.07 0.00 7 6 -0.02 0.08 0.00 0.06 -0.00 0.00 -0.12 -0.09 -0.00 8 6 0.01 -0.01 0.00 -0.05 -0.12 0.00 0.07 -0.04 0.00 9 1 -0.21 0.09 -0.00 -0.38 -0.00 -0.00 0.37 -0.16 0.00 10 1 -0.50 -0.28 0.00 -0.16 -0.20 -0.00 0.37 0.28 0.00 11 7 -0.04 0.01 0.01 -0.19 -0.04 0.01 0.02 -0.00 -0.00 12 1 -0.00 -0.01 0.00 -0.44 -0.00 -0.09 -0.05 0.01 -0.02 13 1 -0.17 -0.06 -0.05 -0.22 -0.03 -0.03 0.11 0.04 0.03 14 1 -0.36 0.05 0.00 -0.33 0.20 -0.01 -0.46 0.12 0.00 15 1 -0.21 -0.11 -0.00 -0.28 -0.05 -0.00 -0.29 -0.28 -0.00 16 1 0.12 -0.08 -0.00 -0.01 -0.01 0.00 0.10 -0.09 -0.00 17 1 -0.30 0.04 -0.02 0.06 0.00 -0.00 -0.16 0.01 -0.04 18 1 -0.30 0.04 0.02 0.06 0.00 0.00 -0.16 0.01 0.04 31 32 33 A A A Frequencies -- 1359.9072 1471.7345 1475.2149 Red. masses -- 1.8741 2.4026 1.2721 Frc consts -- 2.0421 3.0661 1.6312 IR Inten -- 12.6976 0.7978 10.0741 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.05 0.02 0.00 0.06 -0.07 -0.00 2 8 -0.04 0.01 -0.00 -0.03 0.04 0.00 0.03 -0.01 -0.00 3 6 0.03 0.02 0.00 0.04 -0.13 0.00 0.00 -0.04 -0.00 4 6 -0.09 -0.08 -0.00 -0.12 0.03 -0.00 -0.07 -0.02 -0.00 5 6 0.03 -0.02 0.00 0.15 0.02 0.00 0.04 0.03 0.00 6 6 -0.06 0.16 0.00 -0.01 -0.14 0.00 0.02 -0.03 -0.00 7 6 -0.06 -0.02 -0.00 -0.15 0.01 -0.00 -0.04 -0.02 -0.00 8 6 0.15 -0.05 0.00 0.14 0.05 0.00 0.01 0.03 0.00 9 1 -0.43 0.20 -0.00 -0.21 0.21 -0.00 0.02 0.03 0.00 10 1 -0.31 -0.20 0.00 0.19 0.28 -0.00 0.12 0.11 -0.00 11 7 0.02 -0.04 -0.00 -0.00 0.05 -0.00 -0.01 0.01 0.00 12 1 -0.25 0.03 -0.06 0.23 -0.01 0.05 0.06 -0.01 0.01 13 1 0.29 0.11 0.07 -0.20 -0.07 -0.04 -0.06 -0.02 -0.02 14 1 0.29 -0.12 -0.00 -0.40 0.24 0.00 -0.02 0.06 0.00 15 1 0.45 0.31 0.00 0.07 0.19 0.00 0.15 0.15 0.00 16 1 0.03 -0.06 -0.00 0.12 -0.34 -0.00 -0.22 0.52 0.01 17 1 -0.01 0.01 0.01 0.30 -0.05 -0.00 -0.40 0.30 0.19 18 1 -0.01 0.01 -0.01 0.30 -0.05 -0.00 -0.41 0.30 -0.18 34 35 36 A A A Frequencies -- 1492.0095 1506.0161 1547.5125 Red. masses -- 1.0462 1.0639 2.4600 Frc consts -- 1.3722 1.4217 3.4710 IR Inten -- 8.3188 33.6139 244.5092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.06 -0.03 -0.04 -0.00 -0.02 0.02 0.00 2 8 -0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.04 0.01 -0.00 3 6 0.00 -0.00 -0.00 0.01 0.02 0.00 0.17 0.01 0.00 4 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.09 -0.10 -0.00 5 6 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.09 0.07 0.00 6 6 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.16 0.03 -0.00 7 6 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.08 -0.11 0.00 8 6 0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.11 0.09 -0.00 9 1 -0.00 0.00 -0.00 0.04 -0.03 0.00 0.41 -0.11 0.00 10 1 0.00 0.00 -0.00 0.00 -0.01 0.00 0.39 0.23 -0.00 11 7 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.03 -0.01 0.01 12 1 -0.00 0.00 0.00 -0.02 0.00 -0.01 -0.09 0.00 -0.02 13 1 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.07 -0.02 -0.02 14 1 -0.00 0.00 0.00 0.04 -0.03 -0.00 0.41 -0.11 -0.00 15 1 -0.00 -0.00 -0.02 -0.03 -0.03 -0.00 0.39 0.24 0.00 16 1 0.00 -0.00 0.72 0.13 -0.36 0.00 0.04 -0.12 -0.00 17 1 0.48 0.04 0.07 0.21 0.49 0.38 0.11 -0.13 -0.08 18 1 -0.48 -0.06 0.07 0.20 0.49 -0.37 0.11 -0.13 0.08 37 38 39 A A A Frequencies -- 1624.4156 1653.5226 1664.8533 Red. masses -- 6.2158 1.4568 2.6490 Frc consts -- 9.6636 2.3468 4.3259 IR Inten -- 3.3359 34.9742 25.0321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 2 8 0.02 0.03 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 3 6 0.01 -0.35 -0.00 0.06 -0.00 0.00 -0.11 0.01 -0.00 4 6 0.11 0.24 0.00 -0.07 -0.02 -0.00 0.13 0.04 0.00 5 6 0.08 -0.19 -0.00 0.08 -0.02 -0.00 -0.17 0.04 -0.00 6 6 -0.03 0.37 0.00 -0.05 0.01 0.02 0.15 -0.01 0.01 7 6 -0.09 -0.22 -0.00 0.08 0.03 -0.00 -0.16 -0.05 -0.00 8 6 -0.07 0.18 -0.00 -0.09 0.01 -0.00 0.17 -0.03 0.00 9 1 0.21 0.08 0.00 0.09 -0.06 0.00 -0.18 0.11 0.00 10 1 0.30 0.06 -0.00 -0.08 -0.09 0.00 0.12 0.16 0.00 11 7 0.00 -0.06 -0.00 -0.07 -0.01 0.02 -0.09 -0.01 0.02 12 1 -0.27 0.02 -0.06 0.55 -0.31 -0.21 0.49 -0.29 -0.21 13 1 0.25 0.09 0.06 0.47 0.46 -0.20 0.35 0.40 -0.21 14 1 -0.26 -0.08 0.00 -0.11 0.05 0.00 0.19 -0.10 0.00 15 1 -0.38 -0.11 -0.00 0.05 0.07 0.00 -0.11 -0.13 0.00 16 1 -0.05 0.07 0.00 0.00 -0.02 0.00 -0.01 0.03 0.00 17 1 -0.00 -0.01 0.00 0.02 -0.01 -0.01 -0.03 0.02 0.01 18 1 -0.00 -0.01 -0.00 0.02 -0.01 0.01 -0.03 0.02 -0.01 40 41 42 A A A Frequencies -- 2996.5471 3049.4349 3124.2803 Red. masses -- 1.0350 1.1058 1.0982 Frc consts -- 5.4755 6.0585 6.3160 IR Inten -- 60.4410 41.4506 23.5566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.00 0.00 0.00 -0.09 -0.08 -0.05 -0.00 2 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 15 1 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 16 1 0.26 0.12 0.00 -0.00 -0.00 -0.02 0.87 0.41 0.00 17 1 -0.08 -0.38 0.56 -0.09 -0.40 0.56 0.01 0.09 -0.16 18 1 -0.07 -0.37 -0.56 0.09 0.40 0.58 0.01 0.09 0.16 43 44 45 A A A Frequencies -- 3153.9523 3154.9319 3186.1667 Red. masses -- 1.0890 1.0884 1.0926 Frc consts -- 6.3827 6.3828 6.5351 IR Inten -- 15.6675 17.9516 5.1810 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 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.08 -0.00 0.01 0.02 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.01 -0.01 0.00 0.05 -0.07 0.00 0.02 -0.02 0.00 8 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.08 -0.00 9 1 -0.01 -0.02 -0.00 -0.09 -0.24 -0.00 0.37 0.89 0.00 10 1 -0.12 0.16 -0.00 -0.57 0.75 -0.01 -0.16 0.20 -0.00 11 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.35 0.90 0.01 -0.07 -0.18 -0.00 -0.01 -0.03 -0.00 15 1 0.09 -0.13 0.00 -0.03 0.04 -0.00 -0.00 0.00 -0.00 16 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3200.3208 3543.8258 3633.4982 Red. masses -- 1.0907 1.0480 1.0971 Frc consts -- 6.5819 7.7542 8.5340 IR Inten -- 7.1905 9.8819 12.3239 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 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.05 -0.07 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 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 7 0.00 -0.00 0.00 -0.04 -0.01 0.03 0.01 -0.08 -0.00 12 1 0.00 0.00 -0.00 0.21 0.63 -0.23 0.22 0.62 -0.26 13 1 0.00 0.00 -0.00 0.38 -0.55 -0.25 -0.38 0.53 0.27 14 1 0.06 0.15 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 -0.59 0.79 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 123.06841 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 369.007057 1827.113429 2182.752336 X 0.999867 -0.015774 -0.004187 Y 0.015766 0.999874 -0.001903 Z 0.004216 0.001837 0.999989 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23472 0.04740 0.03968 Rotational constants (GHZ): 4.89080 0.98776 0.82682 Zero-point vibrational energy 390657.6 (Joules/Mol) 93.36940 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.94 214.57 328.75 332.07 351.20 (Kelvin) 522.01 529.10 613.35 621.24 743.47 768.04 940.29 946.69 1035.48 1077.90 1152.55 1200.17 1226.49 1313.63 1357.54 1473.87 1530.97 1569.75 1654.78 1685.36 1722.20 1732.39 1820.07 1847.33 1916.90 1956.60 2117.50 2122.51 2146.67 2166.82 2226.53 2337.17 2379.05 2395.35 4311.36 4387.46 4495.14 4537.83 4539.24 4584.18 4604.55 5098.77 5227.79 Zero-point correction= 0.148794 (Hartree/Particle) Thermal correction to Energy= 0.157256 Thermal correction to Enthalpy= 0.158200 Thermal correction to Gibbs Free Energy= 0.115854 Sum of electronic and zero-point Energies= -402.102513 Sum of electronic and thermal Energies= -402.094051 Sum of electronic and thermal Enthalpies= -402.093107 Sum of electronic and thermal Free Energies= -402.135453 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.679 32.499 89.125 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.337 Rotational 0.889 2.981 28.777 Vibrational 96.902 26.537 20.011 Vibration 1 0.599 1.966 4.017 Vibration 2 0.618 1.904 2.683 Vibration 3 0.651 1.798 1.891 Vibration 4 0.653 1.794 1.873 Vibration 5 0.659 1.773 1.773 Vibration 6 0.737 1.549 1.110 Vibration 7 0.740 1.539 1.089 Vibration 8 0.788 1.413 0.871 Vibration 9 0.793 1.401 0.853 Vibration 10 0.872 1.213 0.618 Vibration 11 0.889 1.175 0.579 Q Log10(Q) Ln(Q) Total Bot 0.514013D-53 -53.289026 -122.702516 Total V=0 0.141653D+16 15.151226 34.886987 Vib (Bot) 0.220573D-66 -66.656447 -153.482142 Vib (Bot) 1 0.274724D+01 0.438896 1.010595 Vib (Bot) 2 0.135997D+01 0.133531 0.307466 Vib (Bot) 3 0.862566D+00 -0.064207 -0.147843 Vib (Bot) 4 0.853085D+00 -0.069008 -0.158896 Vib (Bot) 5 0.801785D+00 -0.095942 -0.220914 Vib (Bot) 6 0.504237D+00 -0.297366 -0.684710 Vib (Bot) 7 0.495834D+00 -0.304663 -0.701513 Vib (Bot) 8 0.409902D+00 -0.387320 -0.891838 Vib (Bot) 9 0.402974D+00 -0.394723 -0.908882 Vib (Bot) 10 0.313306D+00 -0.504031 -1.160575 Vib (Bot) 11 0.298530D+00 -0.525012 -1.208885 Vib (V=0) 0.607861D+02 1.783804 4.107361 Vib (V=0) 1 0.329236D+01 0.517508 1.191606 Vib (V=0) 2 0.194898D+01 0.289806 0.667304 Vib (V=0) 3 0.149701D+01 0.175224 0.403467 Vib (V=0) 4 0.148881D+01 0.172841 0.397980 Vib (V=0) 5 0.144491D+01 0.159842 0.368049 Vib (V=0) 6 0.121011D+01 0.082824 0.190710 Vib (V=0) 7 0.120417D+01 0.080687 0.185788 Vib (V=0) 8 0.114654D+01 0.059391 0.136752 Vib (V=0) 9 0.114217D+01 0.057733 0.132934 Vib (V=0) 10 0.109005D+01 0.037447 0.086225 Vib (V=0) 11 0.108234D+01 0.034364 0.079126 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.536629D+08 7.729674 17.798232 Rotational 0.434258D+06 5.637748 12.981394 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010800 0.000000862 -0.000010930 2 8 -0.000016978 0.000001278 0.000040658 3 6 0.000018789 -0.000010694 -0.000039820 4 6 0.000020533 0.000002174 0.000048568 5 6 -0.000059277 0.000001619 -0.000038205 6 6 0.000137511 -0.000028615 0.000101207 7 6 -0.000051697 0.000005014 -0.000035612 8 6 0.000042085 0.000003661 0.000009056 9 1 0.000003162 0.000000891 -0.000009130 10 1 0.000007870 -0.000001018 -0.000007069 11 7 -0.000102267 0.000067883 -0.000069162 12 1 0.000001673 -0.000021543 0.000001733 13 1 -0.000000393 -0.000023260 0.000000942 14 1 -0.000006714 -0.000000631 0.000008206 15 1 0.000000964 0.000001612 0.000006797 16 1 -0.000002672 0.000000147 0.000001540 17 1 0.000009655 0.000005733 -0.000004821 18 1 0.000008557 -0.000005115 -0.000003957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137511 RMS 0.000035825 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121812 RMS 0.000018411 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 --- 0.00282 0.00325 0.01243 0.01601 0.01659 Eigenvalues --- 0.01766 0.02021 0.02061 0.02348 0.02527 Eigenvalues --- 0.02563 0.02780 0.02842 0.08660 0.08710 Eigenvalues --- 0.10927 0.11388 0.11724 0.12533 0.12954 Eigenvalues --- 0.13620 0.14900 0.17584 0.18277 0.18449 Eigenvalues --- 0.19213 0.19688 0.20284 0.22470 0.27902 Eigenvalues --- 0.32043 0.32238 0.32650 0.33956 0.34487 Eigenvalues --- 0.35063 0.35425 0.35936 0.36757 0.37951 Eigenvalues --- 0.40349 0.41699 0.45337 0.46052 0.46156 Eigenvalues --- 0.46318 0.48755 0.52333 Angle between quadratic step and forces= 60.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023672 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67700 0.00002 0.00000 0.00006 0.00006 2.67706 R2 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 R3 2.06962 0.00001 0.00000 0.00003 0.00003 2.06965 R4 2.06952 0.00001 0.00000 0.00003 0.00003 2.06955 R5 2.59239 0.00000 0.00000 0.00002 0.00002 2.59242 R6 2.63031 -0.00003 0.00000 -0.00008 -0.00008 2.63023 R7 2.63790 -0.00002 0.00000 -0.00002 -0.00002 2.63788 R8 2.63534 -0.00004 0.00000 -0.00011 -0.00011 2.63524 R9 2.04312 -0.00001 0.00000 -0.00001 -0.00001 2.04311 R10 2.63198 0.00001 0.00000 0.00008 0.00008 2.63206 R11 2.05025 -0.00001 0.00000 -0.00002 -0.00002 2.05023 R12 2.64699 -0.00000 0.00000 0.00006 0.00006 2.64705 R13 2.66045 -0.00012 0.00000 -0.00058 -0.00058 2.65987 R14 2.61526 -0.00004 0.00000 -0.00011 -0.00011 2.61516 R15 2.05019 -0.00001 0.00000 -0.00001 -0.00001 2.05018 R16 2.04668 -0.00001 0.00000 -0.00001 -0.00001 2.04667 R17 1.90989 -0.00001 0.00000 -0.00008 -0.00008 1.90981 R18 1.90996 -0.00001 0.00000 -0.00008 -0.00008 1.90987 A1 1.85077 -0.00000 0.00000 -0.00000 -0.00000 1.85077 A2 1.94626 0.00000 0.00000 -0.00001 -0.00001 1.94625 A3 1.94605 -0.00000 0.00000 -0.00001 -0.00001 1.94604 A4 1.90627 0.00000 0.00000 0.00005 0.00005 1.90631 A5 1.90656 0.00000 0.00000 0.00004 0.00004 1.90660 A6 1.90668 -0.00001 0.00000 -0.00006 -0.00006 1.90662 A7 2.05889 -0.00001 0.00000 -0.00010 -0.00010 2.05879 A8 2.18062 0.00004 0.00000 0.00017 0.00017 2.18080 A9 2.02592 -0.00002 0.00000 -0.00007 -0.00007 2.02585 A10 2.07665 -0.00002 0.00000 -0.00011 -0.00011 2.07654 A11 2.09595 0.00001 0.00000 0.00005 0.00005 2.09600 A12 2.11355 -0.00000 0.00000 0.00001 0.00001 2.11356 A13 2.07368 -0.00001 0.00000 -0.00005 -0.00005 2.07363 A14 2.11753 0.00002 0.00000 0.00011 0.00011 2.11764 A15 2.07746 -0.00000 0.00000 -0.00002 -0.00002 2.07744 A16 2.08819 -0.00001 0.00000 -0.00009 -0.00009 2.08810 A17 2.05903 -0.00003 0.00000 -0.00020 -0.00020 2.05883 A18 2.11598 0.00002 0.00000 0.00009 0.00009 2.11607 A19 2.10670 0.00002 0.00000 0.00012 0.00012 2.10682 A20 2.11212 0.00001 0.00000 0.00006 0.00006 2.11218 A21 2.08729 -0.00001 0.00000 -0.00009 -0.00009 2.08720 A22 2.08376 0.00000 0.00000 0.00003 0.00003 2.08379 A23 2.10508 0.00001 0.00000 0.00009 0.00009 2.10517 A24 2.07206 -0.00001 0.00000 -0.00010 -0.00010 2.07196 A25 2.10605 -0.00000 0.00000 0.00001 0.00001 2.10605 A26 1.99056 0.00002 0.00000 0.00061 0.00061 1.99116 A27 1.99004 0.00001 0.00000 0.00057 0.00057 1.99061 A28 1.92651 0.00000 0.00000 0.00062 0.00061 1.92713 D1 3.13728 0.00000 0.00000 0.00013 0.00013 3.13741 D2 -1.07270 0.00000 0.00000 0.00018 0.00018 -1.07253 D3 1.06384 -0.00000 0.00000 0.00008 0.00008 1.06392 D4 0.00725 0.00000 0.00000 -0.00010 -0.00010 0.00714 D5 -3.13530 -0.00000 0.00000 -0.00022 -0.00022 -3.13552 D6 3.14006 -0.00000 0.00000 -0.00004 -0.00004 3.14002 D7 -0.00026 -0.00000 0.00000 -0.00002 -0.00002 -0.00029 D8 -0.00055 0.00000 0.00000 0.00008 0.00008 -0.00047 D9 -3.14087 0.00000 0.00000 0.00010 0.00010 -3.14078 D10 -3.14132 0.00000 0.00000 0.00005 0.00005 -3.14127 D11 0.00058 0.00000 0.00000 0.00002 0.00002 0.00060 D12 -0.00062 -0.00000 0.00000 -0.00006 -0.00006 -0.00068 D13 3.14128 -0.00000 0.00000 -0.00010 -0.00010 3.14119 D14 -0.00031 -0.00000 0.00000 -0.00001 -0.00001 -0.00032 D15 3.13630 -0.00000 0.00000 -0.00001 -0.00001 3.13629 D16 3.14004 -0.00000 0.00000 -0.00003 -0.00003 3.14001 D17 -0.00653 -0.00000 0.00000 -0.00003 -0.00003 -0.00656 D18 0.00228 -0.00000 0.00000 -0.00007 -0.00007 0.00220 D19 3.08582 0.00000 0.00000 0.00014 0.00014 3.08596 D20 -3.13430 -0.00000 0.00000 -0.00008 -0.00008 -3.13438 D21 -0.05077 0.00000 0.00000 0.00014 0.00014 -0.05063 D22 -0.00346 0.00000 0.00000 0.00010 0.00010 -0.00336 D23 3.13309 0.00000 0.00000 0.00009 0.00009 3.13318 D24 -3.08732 -0.00000 0.00000 -0.00011 -0.00011 -3.08743 D25 0.04923 -0.00000 0.00000 -0.00012 -0.00012 0.04911 D26 0.46839 -0.00002 0.00000 -0.00072 -0.00072 0.46767 D27 2.70338 0.00002 0.00000 0.00124 0.00124 2.70462 D28 -2.73284 -0.00001 0.00000 -0.00051 -0.00051 -2.73335 D29 -0.49785 0.00002 0.00000 0.00145 0.00145 -0.49640 D30 0.00268 0.00000 0.00000 -0.00003 -0.00003 0.00265 D31 -3.13923 0.00000 0.00000 0.00001 0.00001 -3.13922 D32 -3.13388 0.00000 0.00000 -0.00002 -0.00002 -3.13390 D33 0.00740 0.00000 0.00000 0.00001 0.00001 0.00741 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001329 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-1.004813D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4166 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3718 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3959 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3946 -DE/DX = 0.0 ! ! R9 R(4,15) 1.0812 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3928 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0849 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4007 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4078 -DE/DX = -0.0001 ! ! R14 R(7,8) 1.3839 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0849 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0831 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0107 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0107 -DE/DX = 0.0 ! ! A1 A(2,1,16) 106.0416 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.5124 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.5007 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.221 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.2377 -DE/DX = 0.0 ! ! A6 A(17,1,18) 109.2446 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9659 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.9405 -DE/DX = 0.0 ! ! A9 A(2,3,8) 116.0764 -DE/DX = 0.0 ! ! A10 A(4,3,8) 118.9831 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0892 -DE/DX = 0.0 ! ! A12 A(3,4,15) 121.0976 -DE/DX = 0.0 ! ! A13 A(5,4,15) 118.8131 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.3256 -DE/DX = 0.0 ! ! A15 A(4,5,14) 119.0295 -DE/DX = 0.0 ! ! A16 A(6,5,14) 119.6443 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.9738 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.2366 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.7048 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.0157 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.5932 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3905 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.6124 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.7201 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.6675 -DE/DX = 0.0 ! ! A26 A(6,11,12) 114.0505 -DE/DX = 0.0 ! ! A27 A(6,11,13) 114.021 -DE/DX = 0.0 ! ! A28 A(12,11,13) 110.381 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 179.7529 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) -61.4615 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 60.9535 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.4151 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.6395 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9122 -DE/DX = 0.0 ! ! D7 D(2,3,4,15) -0.015 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0317 -DE/DX = 0.0 ! ! D9 D(8,3,4,15) -179.9589 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9844 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0333 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.0356 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.9821 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.0178 -DE/DX = 0.0 ! ! D15 D(3,4,5,14) 179.6969 -DE/DX = 0.0 ! ! D16 D(15,4,5,6) 179.9111 -DE/DX = 0.0 ! ! D17 D(15,4,5,14) -0.3742 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.1305 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 176.8043 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) -179.5824 -DE/DX = 0.0 ! ! D21 D(14,5,6,11) -2.9087 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1981 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.513 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -176.8904 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 2.8207 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 26.8365 -DE/DX = 0.0 ! ! D27 D(5,6,11,13) 154.8921 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -156.5801 -DE/DX = 0.0 ! ! D29 D(7,6,11,13) -28.5246 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.1537 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.8644 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) -179.558 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.4239 -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 0.658400D+00 0.167349D+01 0.558215D+01 x 0.450025D+00 0.114385D+01 0.381547D+01 y 0.413739D+00 0.105162D+01 0.350782D+01 z -0.244516D+00 -0.621498D+00 -0.207309D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.982453D+02 0.145584D+02 0.161985D+02 aniso 0.648010D+02 0.960252D+01 0.106842D+02 xx 0.118783D+03 0.176019D+02 0.195847D+02 yx 0.351637D+00 0.521072D-01 0.579771D-01 yy 0.609707D+02 0.903492D+01 0.100527D+02 zx 0.188132D+02 0.278783D+01 0.310188D+01 zy -0.720938D-01 -0.106832D-01 -0.118867D-01 zz 0.114982D+03 0.170386D+02 0.189580D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00324731 0.00543603 0.00306162 8 1.83452671 -1.67724160 -0.98756645 6 4.17279648 -1.72494187 0.13079412 6 4.88924850 -0.25038864 2.18771266 6 7.32303852 -0.45648979 3.17727031 6 9.08185399 -2.12258494 2.14867579 6 8.33666363 -3.59136453 0.07649613 6 5.92379542 -3.39871056 -0.91373335 1 5.35759754 -4.54257543 -2.51370517 1 9.67184600 -4.89469180 -0.77316239 7 11.57535480 -2.23799629 3.06906990 1 11.75594521 -1.71072703 4.89583125 1 12.43643095 -3.91695346 2.77311852 1 7.84989295 0.71520593 4.77510738 1 3.58478175 1.06601611 3.04781092 1 -1.68337441 -0.24972053 -1.14569561 1 -0.44298431 -0.43409265 1.97562922 1 0.62931790 1.97332570 -0.13250181 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.658400D+00 0.167349D+01 0.558215D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.658400D+00 0.167349D+01 0.558215D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.982453D+02 0.145584D+02 0.161985D+02 aniso 0.648010D+02 0.960252D+01 0.106842D+02 xx 0.128178D+03 0.189941D+02 0.211338D+02 yx -0.152063D+02 -0.225334D+01 -0.250718D+01 yy 0.803433D+02 0.119057D+02 0.132468D+02 zx 0.165572D+02 0.245352D+01 0.272991D+01 zy 0.146198D+02 0.216643D+01 0.241048D+01 zz 0.862140D+02 0.127756D+02 0.142148D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H9N1O1\ESSELMAN\11-Ma y-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H9ON 4-aminoanisole\\0,1\C,0.0031413421,-0.0015684124 ,-0.0012348075\O,0.0048814356,-0.0004681743,1.4153714079\C,1.217312144 8,0.0018553492,2.0571978586\C,2.4556618771,0.0114953557,1.4217600481\C ,3.6285784779,0.0148414969,2.1761230735\C,3.5940517217,0.0090784086,3. 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A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 38 minutes 7.8 seconds. Elapsed time: 0 days 0 hours 38 minutes 15.4 seconds. File lengths (MBytes): RWF= 142 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon May 11 22:34:13 2026.