Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/106814/Gau-595805.inp" -scrdir="/scratch/webmo-1704971/106814/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 595806. 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 13-Feb-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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 1.41522 B2 1.37561 B3 1.34843 B4 1.34255 B5 1.34231 B6 1.34209 B7 1.34144 B8 1.10386 B9 1.10391 B10 1.3775 B11 1.01949 B12 1.01946 B13 1.10408 B14 1.1018 B15 1.11545 B16 1.11605 B17 1.11607 A1 118.77238 A2 125.39308 A3 122.04583 A4 121.10064 A5 117.72391 A6 120.63131 A7 118.63424 A8 119.56661 A9 121.12329 A10 114.56736 A11 114.5469 A12 119.44869 A13 116.89643 A14 107.76583 A15 110.32939 A16 110.30222 D1 1.30194 D2 -179.88977 D3 0.19175 D4 -0.2127 D5 0.19177 D6 179.87535 D7 179.91379 D8 179.85303 D9 -155.25105 D10 -23.81123 D11 179.8651 D12 -179.87253 D13 179.36734 D14 -62.71377 D15 61.40394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4152 estimate D2E/DX2 ! ! R2 R(1,16) 1.1155 estimate D2E/DX2 ! ! R3 R(1,17) 1.1161 estimate D2E/DX2 ! ! R4 R(1,18) 1.1161 estimate D2E/DX2 ! ! R5 R(2,3) 1.3756 estimate D2E/DX2 ! ! R6 R(3,4) 1.3484 estimate D2E/DX2 ! ! R7 R(3,8) 1.3475 estimate D2E/DX2 ! ! R8 R(4,5) 1.3426 estimate D2E/DX2 ! ! R9 R(4,15) 1.1018 estimate D2E/DX2 ! ! R10 R(5,6) 1.3423 estimate D2E/DX2 ! ! R11 R(5,14) 1.1041 estimate D2E/DX2 ! ! R12 R(6,7) 1.3421 estimate D2E/DX2 ! ! R13 R(6,11) 1.3775 estimate D2E/DX2 ! ! R14 R(7,8) 1.3414 estimate D2E/DX2 ! ! R15 R(7,10) 1.1039 estimate D2E/DX2 ! ! R16 R(8,9) 1.1039 estimate D2E/DX2 ! ! R17 R(11,12) 1.0195 estimate D2E/DX2 ! ! R18 R(11,13) 1.0195 estimate D2E/DX2 ! ! A1 A(2,1,16) 107.7658 estimate D2E/DX2 ! ! A2 A(2,1,17) 110.3294 estimate D2E/DX2 ! ! A3 A(2,1,18) 110.3022 estimate D2E/DX2 ! ! A4 A(16,1,17) 108.1865 estimate D2E/DX2 ! ! A5 A(16,1,18) 108.2361 estimate D2E/DX2 ! ! A6 A(17,1,18) 111.8846 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.7724 estimate D2E/DX2 ! ! A8 A(2,3,4) 125.3931 estimate D2E/DX2 ! ! A9 A(2,3,8) 118.7136 estimate D2E/DX2 ! ! A10 A(4,3,8) 115.8929 estimate D2E/DX2 ! ! A11 A(3,4,5) 122.0458 estimate D2E/DX2 ! ! A12 A(3,4,15) 121.0577 estimate D2E/DX2 ! ! A13 A(5,4,15) 116.8964 estimate D2E/DX2 ! ! A14 A(4,5,6) 121.1006 estimate D2E/DX2 ! ! A15 A(4,5,14) 119.4506 estimate D2E/DX2 ! ! A16 A(6,5,14) 119.4487 estimate D2E/DX2 ! ! A17 A(5,6,7) 117.7239 estimate D2E/DX2 ! ! A18 A(5,6,11) 121.1519 estimate D2E/DX2 ! ! A19 A(7,6,11) 121.1233 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.6313 estimate D2E/DX2 ! ! A21 A(6,7,10) 119.802 estimate D2E/DX2 ! ! A22 A(8,7,10) 119.5666 estimate D2E/DX2 ! ! A23 A(3,8,7) 122.605 estimate D2E/DX2 ! ! A24 A(3,8,9) 118.7608 estimate D2E/DX2 ! ! A25 A(7,8,9) 118.6342 estimate D2E/DX2 ! ! A26 A(6,11,12) 114.5674 estimate D2E/DX2 ! ! A27 A(6,11,13) 114.5469 estimate D2E/DX2 ! ! A28 A(12,11,13) 112.0117 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 179.3673 estimate D2E/DX2 ! ! D2 D(17,1,2,3) -62.7138 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 61.4039 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 1.3019 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -178.4463 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -179.8898 estimate D2E/DX2 ! ! D7 D(2,3,4,15) 0.1771 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -0.1352 estimate D2E/DX2 ! ! D9 D(8,3,4,15) 179.9317 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 179.8875 estimate D2E/DX2 ! ! D11 D(2,3,8,9) -0.1384 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.1156 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -179.9103 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.1917 estimate D2E/DX2 ! ! D15 D(3,4,5,14) -179.8861 estimate D2E/DX2 ! ! D16 D(15,4,5,6) -179.8725 estimate D2E/DX2 ! ! D17 D(15,4,5,14) 0.0497 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -0.2127 estimate D2E/DX2 ! ! D19 D(4,5,6,11) -179.8739 estimate D2E/DX2 ! ! D20 D(14,5,6,7) 179.8651 estimate D2E/DX2 ! ! D21 D(14,5,6,11) 0.2039 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.1918 estimate D2E/DX2 ! ! D23 D(5,6,7,10) -179.8727 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 179.853 estimate D2E/DX2 ! ! D25 D(11,6,7,10) -0.2114 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 24.3986 estimate D2E/DX2 ! ! D27 D(5,6,11,13) 155.8384 estimate D2E/DX2 ! ! D28 D(7,6,11,12) -155.251 estimate D2E/DX2 ! ! D29 D(7,6,11,13) -23.8112 estimate D2E/DX2 ! ! D30 D(6,7,8,3) -0.1505 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 179.8754 estimate D2E/DX2 ! ! D32 D(10,7,8,3) 179.9138 estimate D2E/DX2 ! ! D33 D(10,7,8,9) -0.0604 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 1.415218 3 6 0 1.205776 0.000000 2.077342 4 6 0 2.419303 0.024976 1.489980 5 6 0 3.556395 0.021006 2.203736 6 6 0 3.532737 -0.012133 3.545430 7 6 0 2.333940 -0.036729 4.148328 8 6 0 1.204602 -0.032042 3.424424 9 1 0 0.236508 -0.054941 3.954314 10 1 0 2.274456 -0.062145 5.250338 11 7 0 4.698738 -0.013645 4.278871 12 1 0 5.501571 0.392545 3.799466 13 1 0 4.601554 0.341458 5.229535 14 1 0 4.527192 0.044101 1.678358 15 1 0 2.519450 0.050843 0.393043 16 1 0 -1.062194 -0.011729 -0.340355 17 1 0 0.479769 0.930084 -0.387735 18 1 0 0.500998 -0.919046 -0.387243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415218 0.000000 3 C 2.401926 1.375610 0.000000 4 C 2.841424 2.420586 1.348431 0.000000 5 C 4.183878 3.642821 2.354108 1.342550 0.000000 6 C 5.005043 4.125310 2.751396 2.337945 1.342312 7 C 4.759963 3.594233 2.358619 2.660434 2.297644 8 C 3.630258 2.342861 1.347463 2.284912 2.650249 9 H 3.961762 2.550679 2.113178 3.293011 3.753923 10 H 5.722155 4.459278 3.348708 3.764155 3.306368 11 N 6.355082 5.502621 4.128886 3.602115 2.369037 12 H 6.697560 6.008828 4.644745 3.869006 2.543247 13 H 6.974162 5.986644 4.645882 4.341273 3.217220 14 H 4.828488 4.535047 3.345585 2.116376 1.104084 15 H 2.550431 2.719386 2.136631 1.101804 2.086805 16 H 1.115453 2.051934 3.314979 3.933484 5.273029 17 H 1.116053 2.084677 2.732901 2.847249 4.124048 18 H 1.116065 2.084349 2.723149 2.845178 4.114890 6 7 8 9 10 6 C 0.000000 7 C 1.342091 0.000000 8 C 2.331363 1.341441 0.000000 9 H 3.321769 2.106465 1.103863 0.000000 10 H 2.119549 1.103907 2.116473 2.415153 0.000000 11 N 1.377496 2.368511 3.597139 4.474208 2.612134 12 H 2.025982 3.215566 4.334152 5.286313 3.567358 13 H 2.025736 2.540494 3.864869 4.564750 2.361930 14 H 2.116143 3.304185 3.754217 4.857958 4.224352 15 H 3.311837 3.760884 3.305294 4.231509 4.864783 16 H 6.017701 5.628732 4.394581 4.486945 6.510885 17 H 5.067364 4.994852 3.997953 4.459018 5.999441 18 H 5.047757 4.970872 3.976259 4.434609 5.971747 11 12 13 14 15 11 N 0.000000 12 H 1.019490 0.000000 13 H 1.019463 1.690485 0.000000 14 H 2.606805 2.360070 3.564381 0.000000 15 H 4.455684 4.540212 5.273639 2.383926 0.000000 16 H 7.384145 7.770751 7.951507 5.943026 3.656496 17 H 6.361410 6.560495 6.992090 4.629831 2.354353 18 H 6.341403 6.652408 7.067646 4.626510 2.371430 16 17 18 16 H 0.000000 17 H 1.807459 0.000000 18 H 1.808035 1.849252 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 3.183111 -0.498762 0.002081 2 8 0 2.261388 0.574909 0.024405 3 6 0 0.915214 0.292347 0.007800 4 6 0 0.376772 -0.943862 -0.003724 5 6 0 -0.950887 -1.142439 -0.021943 6 6 0 -1.806549 -0.108267 -0.033374 7 6 0 -1.289404 1.130131 -0.021556 8 6 0 0.038975 1.315942 -0.002955 9 1 0 0.428601 2.348731 0.004233 10 1 0 -1.961829 2.005580 -0.028245 11 7 0 -3.168981 -0.310792 -0.049474 12 1 0 -3.468675 -1.207893 0.330990 13 1 0 -3.716797 0.464262 0.322672 14 1 0 -1.345503 -2.173570 -0.028923 15 1 0 1.015034 -1.841945 0.002583 16 1 0 4.210850 -0.065238 0.008817 17 1 0 3.065315 -1.129947 0.914936 18 1 0 3.061371 -1.094241 -0.933967 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2066815 1.0156283 0.8555969 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.2215204537 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= 153 RedAO= T EigKep= 2.89D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in canonical form, NReq=71229476. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -402.099706481 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0075 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16057 -14.32923 -10.23780 -10.21747 -10.19929 Alpha occ. eigenvalues -- -10.16889 -10.16632 -10.16553 -10.16550 -1.04625 Alpha occ. eigenvalues -- -0.91940 -0.84821 -0.74950 -0.73757 -0.68020 Alpha occ. eigenvalues -- -0.61434 -0.58503 -0.53163 -0.51291 -0.49271 Alpha occ. eigenvalues -- -0.45838 -0.44948 -0.43329 -0.41416 -0.40069 Alpha occ. eigenvalues -- -0.39465 -0.38347 -0.34357 -0.33675 -0.31079 Alpha occ. eigenvalues -- -0.27213 -0.24789 -0.18318 Alpha virt. eigenvalues -- 0.01895 0.04745 0.08232 0.09745 0.11125 Alpha virt. eigenvalues -- 0.12494 0.14597 0.15420 0.16987 0.17095 Alpha virt. eigenvalues -- 0.18594 0.21444 0.21669 0.27396 0.29625 Alpha virt. eigenvalues -- 0.36466 0.37483 0.37769 0.39024 0.48795 Alpha virt. eigenvalues -- 0.52302 0.52573 0.55278 0.56009 0.56847 Alpha virt. eigenvalues -- 0.59365 0.59908 0.60519 0.61950 0.63606 Alpha virt. eigenvalues -- 0.63998 0.66318 0.67539 0.69950 0.70652 Alpha virt. eigenvalues -- 0.72597 0.75125 0.78799 0.81510 0.82934 Alpha virt. eigenvalues -- 0.83894 0.84042 0.85173 0.86016 0.89798 Alpha virt. eigenvalues -- 0.90243 0.90831 0.92892 0.95830 0.97486 Alpha virt. eigenvalues -- 1.01839 1.02941 1.04406 1.06753 1.08040 Alpha virt. eigenvalues -- 1.11638 1.20274 1.21886 1.23412 1.26257 Alpha virt. eigenvalues -- 1.27726 1.31576 1.34698 1.39490 1.44587 Alpha virt. eigenvalues -- 1.47577 1.48006 1.50454 1.53315 1.55219 Alpha virt. eigenvalues -- 1.57306 1.71624 1.76381 1.84485 1.85678 Alpha virt. eigenvalues -- 1.87394 1.89441 1.93098 1.94529 2.01007 Alpha virt. eigenvalues -- 2.01447 2.03976 2.06520 2.11934 2.12419 Alpha virt. eigenvalues -- 2.14703 2.15931 2.17931 2.21186 2.24809 Alpha virt. eigenvalues -- 2.26104 2.29736 2.36198 2.37952 2.39056 Alpha virt. eigenvalues -- 2.47521 2.50694 2.51334 2.56498 2.60671 Alpha virt. eigenvalues -- 2.67282 2.70465 2.72896 2.79461 2.83628 Alpha virt. eigenvalues -- 2.93897 2.95483 3.03151 3.05036 3.27124 Alpha virt. eigenvalues -- 3.59207 3.86198 4.08775 4.13960 4.15369 Alpha virt. eigenvalues -- 4.23039 4.34542 4.38357 4.51127 4.85300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889661 0.255496 -0.044055 -0.006064 0.000482 -0.000025 2 O 0.255496 8.225896 0.280360 -0.069937 0.005101 0.000232 3 C -0.044055 0.280360 4.498911 0.462537 -0.005944 -0.044497 4 C -0.006064 -0.069937 0.462537 5.119061 0.499018 -0.000851 5 C 0.000482 0.005101 -0.005944 0.499018 4.996610 0.568028 6 C -0.000025 0.000232 -0.044497 -0.000851 0.568028 4.414694 7 C -0.000097 0.003749 -0.021703 -0.064722 -0.059188 0.559117 8 C 0.003775 -0.054698 0.562258 -0.064692 -0.056577 -0.005965 9 H -0.000216 -0.000793 -0.039031 0.010342 0.000612 0.005237 10 H 0.000003 -0.000060 0.005217 0.000298 0.008214 -0.048782 11 N -0.000000 0.000000 0.000999 0.007548 -0.080753 0.295558 12 H 0.000000 -0.000000 -0.000017 -0.000034 -0.011087 -0.022878 13 H 0.000000 -0.000000 0.000000 -0.000222 0.006446 -0.023170 14 H -0.000009 -0.000057 0.003772 -0.037342 0.341911 -0.045266 15 H 0.006122 -0.009285 -0.048419 0.342912 -0.037995 0.004131 16 H 0.381493 -0.032123 0.002639 0.000075 0.000006 -0.000000 17 H 0.358933 -0.038796 -0.004441 0.005176 -0.000284 0.000008 18 H 0.358878 -0.038826 -0.004185 0.005413 -0.000254 -0.000008 7 8 9 10 11 12 1 C -0.000097 0.003775 -0.000216 0.000003 -0.000000 0.000000 2 O 0.003749 -0.054698 -0.000793 -0.000060 0.000000 -0.000000 3 C -0.021703 0.562258 -0.039031 0.005217 0.000999 -0.000017 4 C -0.064722 -0.064692 0.010342 0.000298 0.007548 -0.000034 5 C -0.059188 -0.056577 0.000612 0.008214 -0.080753 -0.011087 6 C 0.559117 -0.005965 0.005237 -0.048782 0.295558 -0.022878 7 C 4.974491 0.549856 -0.044269 0.346414 -0.081598 0.006432 8 C 0.549856 4.948884 0.335494 -0.040379 0.006776 -0.000199 9 H -0.044269 0.335494 0.617888 -0.009552 -0.000159 0.000005 10 H 0.346414 -0.040379 -0.009552 0.630869 -0.010748 -0.000132 11 N -0.081598 0.006776 -0.000159 -0.010748 7.056905 0.311691 12 H 0.006432 -0.000199 0.000005 -0.000132 0.311691 0.427946 13 H -0.010645 -0.000063 -0.000018 0.006766 0.311583 -0.030884 14 H 0.007647 0.000834 0.000023 -0.000273 -0.010648 0.006768 15 H 0.001586 0.005964 -0.000252 0.000023 -0.000184 -0.000017 16 H 0.000005 -0.000069 -0.000035 -0.000000 -0.000000 -0.000000 17 H -0.000015 0.000031 0.000033 -0.000000 0.000000 0.000000 18 H -0.000009 0.000090 0.000038 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000009 0.006122 0.381493 0.358933 0.358878 2 O -0.000000 -0.000057 -0.009285 -0.032123 -0.038796 -0.038826 3 C 0.000000 0.003772 -0.048419 0.002639 -0.004441 -0.004185 4 C -0.000222 -0.037342 0.342912 0.000075 0.005176 0.005413 5 C 0.006446 0.341911 -0.037995 0.000006 -0.000284 -0.000254 6 C -0.023170 -0.045266 0.004131 -0.000000 0.000008 -0.000008 7 C -0.010645 0.007647 0.001586 0.000005 -0.000015 -0.000009 8 C -0.000063 0.000834 0.005964 -0.000069 0.000031 0.000090 9 H -0.000018 0.000023 -0.000252 -0.000035 0.000033 0.000038 10 H 0.006766 -0.000273 0.000023 -0.000000 -0.000000 0.000000 11 N 0.311583 -0.010648 -0.000184 -0.000000 0.000000 -0.000000 12 H -0.030884 0.006768 -0.000017 -0.000000 0.000000 -0.000000 13 H 0.427665 -0.000123 0.000006 0.000000 0.000000 -0.000000 14 H -0.000123 0.631703 -0.008768 -0.000000 0.000000 0.000006 15 H 0.000006 -0.008768 0.620318 -0.000150 0.002120 0.002250 16 H 0.000000 -0.000000 -0.000150 0.554321 -0.034092 -0.033447 17 H 0.000000 0.000000 0.002120 -0.034092 0.614755 -0.045764 18 H -0.000000 0.000006 0.002250 -0.033447 -0.045764 0.612036 Mulliken charges: 1 1 C -0.204376 2 O -0.526259 3 C 0.395600 4 C -0.208516 5 C -0.174344 6 C 0.344437 7 C -0.167049 8 C -0.191319 9 H 0.124651 10 H 0.112122 11 N -0.806972 12 H 0.312406 13 H 0.312661 14 H 0.109823 15 H 0.119640 16 H 0.161378 17 H 0.142336 18 H 0.143782 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.243120 2 O -0.526259 3 C 0.395600 4 C -0.088876 5 C -0.064521 6 C 0.344437 7 C -0.054927 8 C -0.066668 11 N -0.181905 Electronic spatial extent (au): = 1332.3751 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7056 Y= -1.2422 Z= 1.1378 Tot= 1.8263 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3535 YY= -48.8467 ZZ= -55.8733 XY= -3.3046 XZ= -4.6252 YZ= -0.5284 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6710 YY= 0.1778 ZZ= -6.8488 XY= -3.3046 XZ= -4.6252 YZ= -0.5284 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7218 YYY= 0.2521 ZZZ= 1.1538 XYY= -8.3152 XXY= -8.6036 XXZ= 17.0935 XZZ= 4.9298 YZZ= -0.0820 YYZ= 1.0031 XYZ= 1.6928 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1133.9889 YYYY= -308.1029 ZZZZ= -63.0564 XXXY= -14.6301 XXXZ= -65.7602 YYYX= 12.5717 YYYZ= -1.1051 ZZZX= -3.8604 ZZZY= -0.3654 XXYY= -253.6666 XXZZ= -243.5865 YYZZ= -69.4721 XXYZ= -6.3432 YYXZ= -3.7223 ZZXY= 0.3349 N-N= 4.322215204537D+02 E-N=-1.800268580689D+03 KE= 3.990924609494D+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 -0.001222255 0.000073085 -0.005213384 2 8 -0.008371467 0.000061651 0.003476444 3 6 -0.032436074 -0.000497200 -0.029344782 4 6 0.002745904 0.001062434 -0.076483822 5 6 0.054845785 0.000487938 -0.035092158 6 6 0.040993629 0.005471187 0.022626379 7 6 -0.014486155 -0.002563320 0.063108760 8 6 -0.069162307 -0.002231453 0.037581925 9 1 0.007332750 0.000360003 -0.006289793 10 1 -0.000056254 0.000365465 -0.009286890 11 7 0.024975795 0.000395631 0.015876698 12 1 -0.004223311 -0.001747972 0.005039044 13 1 0.002754041 -0.001240960 -0.006052201 14 1 -0.008372530 -0.000021417 0.003846117 15 1 -0.003171448 -0.000117202 0.008893676 16 1 0.012477369 0.000144662 0.007884104 17 1 -0.002199643 -0.011744542 -0.000330414 18 1 -0.002423829 0.011742008 -0.000239703 ------------------------------------------------------------------- Cartesian Forces: Max 0.076483822 RMS 0.022182463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070328906 RMS 0.017577598 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 --- 0.01490 0.01989 0.02014 0.02567 0.02640 Eigenvalues --- 0.02789 0.02808 0.02824 0.02840 0.02850 Eigenvalues --- 0.02854 0.02859 0.04640 0.10179 0.10631 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22954 0.24000 0.25000 0.25000 0.25000 Eigenvalues --- 0.31966 0.31968 0.32029 0.33234 0.33254 Eigenvalues --- 0.33258 0.33483 0.43189 0.44420 0.44424 Eigenvalues --- 0.49563 0.49626 0.49914 0.50307 0.55719 Eigenvalues --- 0.56144 0.56684 0.56805 RFO step: Lambda=-4.28813754D-02 EMin= 1.49047218D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05043934 RMS(Int)= 0.00040785 Iteration 2 RMS(Cart)= 0.00054054 RMS(Int)= 0.00006490 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00006490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67437 -0.00210 0.00000 -0.00442 -0.00442 2.66995 R2 2.10790 -0.01429 0.00000 -0.03934 -0.03934 2.06856 R3 2.10903 -0.01062 0.00000 -0.02929 -0.02929 2.07975 R4 2.10906 -0.01067 0.00000 -0.02944 -0.02944 2.07962 R5 2.59953 -0.00116 0.00000 -0.00214 -0.00214 2.59739 R6 2.54816 0.05593 0.00000 0.09288 0.09285 2.64102 R7 2.54634 0.05581 0.00000 0.09221 0.09218 2.63851 R8 2.53705 0.05876 0.00000 0.09657 0.09658 2.63364 R9 2.08211 -0.00915 0.00000 -0.02421 -0.02421 2.05789 R10 2.53660 0.06678 0.00000 0.11053 0.11057 2.64717 R11 2.08642 -0.00919 0.00000 -0.02450 -0.02450 2.06192 R12 2.53618 0.07033 0.00000 0.11612 0.11615 2.65233 R13 2.60309 0.02781 0.00000 0.05165 0.05165 2.65474 R14 2.53496 0.05479 0.00000 0.08943 0.08942 2.62437 R15 2.08608 -0.00928 0.00000 -0.02471 -0.02471 2.06137 R16 2.08600 -0.00946 0.00000 -0.02519 -0.02519 2.06081 R17 1.92656 -0.00639 0.00000 -0.01312 -0.01312 1.91343 R18 1.92651 -0.00634 0.00000 -0.01301 -0.01301 1.91349 A1 1.88087 -0.00674 0.00000 -0.03259 -0.03241 1.84846 A2 1.92561 0.00572 0.00000 0.02786 0.02785 1.95346 A3 1.92514 0.00558 0.00000 0.02715 0.02713 1.95227 A4 1.88821 0.00105 0.00000 0.00583 0.00602 1.89423 A5 1.88908 0.00111 0.00000 0.00614 0.00632 1.89539 A6 1.95275 -0.00695 0.00000 -0.03544 -0.03560 1.91716 A7 2.07297 -0.00602 0.00000 -0.02057 -0.02057 2.05240 A8 2.18852 -0.00206 0.00000 -0.00533 -0.00531 2.18322 A9 2.07194 -0.01090 0.00000 -0.03551 -0.03548 2.03646 A10 2.02271 0.01296 0.00000 0.04085 0.04079 2.06351 A11 2.13010 -0.00607 0.00000 -0.02415 -0.02415 2.10595 A12 2.11286 0.00059 0.00000 0.00002 0.00003 2.11288 A13 2.04023 0.00548 0.00000 0.02413 0.02413 2.06436 A14 2.11360 0.00050 0.00000 0.00521 0.00527 2.11887 A15 2.08481 -0.00088 0.00000 -0.00572 -0.00575 2.07906 A16 2.08477 0.00038 0.00000 0.00051 0.00048 2.08525 A17 2.05467 -0.00280 0.00000 -0.00493 -0.00492 2.04975 A18 2.11450 0.00158 0.00000 0.00312 0.00301 2.11751 A19 2.11400 0.00123 0.00000 0.00193 0.00181 2.11582 A20 2.10541 0.00192 0.00000 0.00975 0.00978 2.11519 A21 2.09094 -0.00038 0.00000 -0.00202 -0.00203 2.08891 A22 2.08683 -0.00154 0.00000 -0.00774 -0.00775 2.07908 A23 2.13986 -0.00652 0.00000 -0.02672 -0.02676 2.11310 A24 2.07277 0.00118 0.00000 0.00309 0.00310 2.07587 A25 2.07056 0.00535 0.00000 0.02364 0.02366 2.09421 A26 1.99958 0.00185 0.00000 0.00844 0.00844 2.00802 A27 1.99922 0.00180 0.00000 0.00818 0.00818 2.00740 A28 1.95497 -0.00279 0.00000 -0.01478 -0.01479 1.94019 D1 3.13055 -0.00004 0.00000 -0.00065 -0.00065 3.12990 D2 -1.09456 0.00045 0.00000 0.00274 0.00246 -1.09210 D3 1.07170 -0.00053 0.00000 -0.00402 -0.00375 1.06795 D4 0.02272 -0.00005 0.00000 -0.00119 -0.00122 0.02150 D5 -3.11448 -0.00028 0.00000 -0.00406 -0.00402 -3.11850 D6 -3.13967 -0.00020 0.00000 -0.00305 -0.00307 3.14044 D7 0.00309 -0.00017 0.00000 -0.00262 -0.00264 0.00045 D8 -0.00236 -0.00003 0.00000 -0.00041 -0.00040 -0.00276 D9 3.14040 0.00000 0.00000 0.00002 0.00002 3.14042 D10 3.13963 0.00022 0.00000 0.00303 0.00301 -3.14054 D11 -0.00242 0.00017 0.00000 0.00245 0.00245 0.00003 D12 0.00202 0.00004 0.00000 0.00052 0.00051 0.00253 D13 -3.14003 -0.00001 0.00000 -0.00006 -0.00006 -3.14008 D14 0.00335 -0.00008 0.00000 -0.00124 -0.00125 0.00209 D15 -3.13960 -0.00025 0.00000 -0.00364 -0.00365 3.13993 D16 -3.13937 -0.00011 0.00000 -0.00167 -0.00169 -3.14105 D17 0.00087 -0.00029 0.00000 -0.00407 -0.00408 -0.00321 D18 -0.00371 0.00016 0.00000 0.00267 0.00265 -0.00106 D19 -3.13939 -0.00135 0.00000 -0.01931 -0.01931 3.12449 D20 3.13924 0.00034 0.00000 0.00508 0.00506 -3.13889 D21 0.00356 -0.00117 0.00000 -0.01691 -0.01690 -0.01334 D22 0.00335 -0.00016 0.00000 -0.00256 -0.00254 0.00081 D23 -3.13937 -0.00034 0.00000 -0.00513 -0.00511 3.13871 D24 3.13903 0.00136 0.00000 0.01942 0.01940 -3.12475 D25 -0.00369 0.00117 0.00000 0.01686 0.01683 0.01314 D26 0.42584 0.00097 0.00000 0.01332 0.01335 0.43918 D27 2.71989 0.00050 0.00000 0.00807 0.00810 2.72800 D28 -2.70964 -0.00058 0.00000 -0.00939 -0.00942 -2.71906 D29 -0.41558 -0.00105 0.00000 -0.01464 -0.01466 -0.43025 D30 -0.00263 0.00007 0.00000 0.00103 0.00103 -0.00160 D31 3.13942 0.00011 0.00000 0.00161 0.00161 3.14103 D32 3.14009 0.00025 0.00000 0.00359 0.00359 -3.13951 D33 -0.00105 0.00030 0.00000 0.00417 0.00416 0.00311 Item Value Threshold Converged? Maximum Force 0.070329 0.000450 NO RMS Force 0.017578 0.000300 NO Maximum Displacement 0.130130 0.001800 NO RMS Displacement 0.050240 0.001200 NO Predicted change in Energy=-2.318328D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020460 -0.003995 -0.010003 2 8 0 -0.033518 -0.005612 1.402813 3 6 0 1.178673 -0.001807 2.050710 4 6 0 2.426034 0.028132 1.421119 5 6 0 3.600765 0.030747 2.170978 6 6 0 3.572947 0.001169 3.571211 7 6 0 2.314854 -0.029961 4.192660 8 6 0 1.143780 -0.032295 3.446181 9 1 0 0.176626 -0.057274 3.949423 10 1 0 2.250557 -0.056310 5.281276 11 7 0 4.758265 -0.016667 4.325032 12 1 0 5.566256 0.381943 3.862961 13 1 0 4.669150 0.332322 5.271382 14 1 0 4.561061 0.052841 1.653401 15 1 0 2.506955 0.051470 0.335389 16 1 0 -1.070225 -0.019878 -0.319784 17 1 0 0.450207 0.904413 -0.415573 18 1 0 0.478865 -0.896635 -0.416126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412877 0.000000 3 C 2.384211 1.374478 0.000000 4 C 2.834515 2.459852 1.397567 0.000000 5 C 4.227429 3.714756 2.425295 1.393660 0.000000 6 C 5.073233 4.208157 2.836280 2.437013 1.400821 7 C 4.807987 3.646737 2.424799 2.774378 2.396758 8 C 3.647117 2.358409 1.396240 2.397645 2.768915 9 H 3.964686 2.555788 2.147623 3.385182 3.859448 10 H 5.758289 4.501338 3.404183 3.865066 3.391842 11 N 6.452047 5.612546 4.241019 3.724785 2.445813 12 H 6.808832 6.128621 4.762605 3.993591 2.617116 13 H 7.070967 6.098779 4.761072 4.466388 3.293159 14 H 4.874473 4.601779 3.406082 2.147768 1.091120 15 H 2.551510 2.756203 2.170138 1.088991 2.136875 16 H 1.094633 2.010548 3.267584 3.906005 5.293827 17 H 1.100554 2.090134 2.726618 2.836405 4.168879 18 H 1.100485 2.089257 2.715828 2.832336 4.159255 6 7 8 9 10 6 C 0.000000 7 C 1.403555 0.000000 8 C 2.432613 1.388759 0.000000 9 H 3.417815 2.152192 1.090534 0.000000 10 H 2.162485 1.090832 2.143153 2.464756 0.000000 11 N 1.404829 2.447031 3.719829 4.597189 2.684134 12 H 2.050216 3.293931 4.461344 5.408188 3.632842 13 H 2.049854 2.614881 3.986545 4.699163 2.449638 14 H 2.158017 3.391185 3.859938 4.950466 4.302536 15 H 3.407259 3.862909 3.397394 4.301569 4.953701 16 H 6.057997 5.641011 4.368576 4.447714 6.511589 17 H 5.144103 5.058238 4.033808 4.478044 6.051308 18 H 5.126231 5.036157 4.013304 4.455770 6.025398 11 12 13 14 15 11 N 0.000000 12 H 1.012546 0.000000 13 H 1.012577 1.670602 0.000000 14 H 2.679801 2.449669 3.630369 0.000000 15 H 4.581516 4.681057 5.396108 2.440596 0.000000 16 H 7.452893 7.854915 8.020324 5.967422 3.637384 17 H 6.471560 6.689752 7.104099 4.680273 2.349823 18 H 6.447184 6.769556 7.170534 4.674267 2.361530 16 17 18 16 H 0.000000 17 H 1.781910 0.000000 18 H 1.782600 1.801276 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 3.202450 -0.503632 0.000869 2 8 0 2.295781 0.579778 0.020780 3 6 0 0.953014 0.286605 0.006084 4 6 0 0.412094 -1.002008 -0.002497 5 6 0 -0.968312 -1.193285 -0.015978 6 6 0 -1.855362 -0.109135 -0.023863 7 6 0 -1.300983 1.180273 -0.016345 8 6 0 0.074444 1.371743 -0.002617 9 1 0 0.484081 2.382404 0.002498 10 1 0 -1.958128 2.050906 -0.024833 11 7 0 -3.246231 -0.303721 -0.057974 12 1 0 -3.564448 -1.189770 0.314723 13 1 0 -3.795185 0.464804 0.307172 14 1 0 -1.363407 -2.210329 -0.024033 15 1 0 1.054740 -1.881145 0.002637 16 1 0 4.202353 -0.058212 0.004787 17 1 0 3.100186 -1.141497 0.891874 18 1 0 3.093108 -1.112699 -0.909158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8755887 0.9825793 0.8227951 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.3475419510 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= 153 RedAO= T EigKep= 4.10D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106814/Gau-595806.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000173 0.000018 0.001713 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in canonical form, NReq=71229476. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -402.121087230 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0095 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 -0.003798710 -0.000003048 -0.002077533 2 8 0.001758346 0.000058147 0.002270433 3 6 0.001500353 -0.000364201 -0.002143789 4 6 -0.000795469 -0.000272768 -0.007248999 5 6 0.004519740 -0.000427378 0.001113401 6 6 0.001550495 0.004194463 -0.000874567 7 6 -0.000611964 -0.000609419 0.003728697 8 6 -0.005480150 -0.000533489 0.005304220 9 1 0.002258534 0.000152409 -0.002087359 10 1 0.000397063 0.000184144 -0.001812177 11 7 -0.000182887 -0.003723592 0.000086255 12 1 -0.000846729 0.000542765 -0.000297249 13 1 -0.000623140 0.000633124 -0.000634162 14 1 -0.001835600 0.000098682 0.000876599 15 1 -0.000792131 -0.000004792 0.002861027 16 1 0.001157363 0.000013126 0.000515232 17 1 0.000943012 -0.001621538 0.000217298 18 1 0.000881874 0.001683363 0.000202674 ------------------------------------------------------------------- Cartesian Forces: Max 0.007248999 RMS 0.002168300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003083232 RMS 0.001126821 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.14D-02 DEPred=-2.32D-02 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 5.0454D-01 8.5545D-01 Trust test= 9.22D-01 RLast= 2.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01490 0.01989 0.02014 0.02568 0.02646 Eigenvalues --- 0.02788 0.02808 0.02824 0.02840 0.02850 Eigenvalues --- 0.02854 0.02859 0.04587 0.09935 0.10674 Eigenvalues --- 0.15973 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16132 0.22002 Eigenvalues --- 0.22990 0.23848 0.24979 0.24997 0.25038 Eigenvalues --- 0.31959 0.31967 0.32030 0.33040 0.33241 Eigenvalues --- 0.33259 0.33441 0.43190 0.44421 0.44427 Eigenvalues --- 0.49797 0.49891 0.50173 0.50533 0.55615 Eigenvalues --- 0.56565 0.56637 0.59388 RFO step: Lambda=-5.09000238D-04 EMin= 1.49047477D-02 Quartic linear search produced a step of 0.04447. Iteration 1 RMS(Cart)= 0.00896997 RMS(Int)= 0.00012313 Iteration 2 RMS(Cart)= 0.00012019 RMS(Int)= 0.00007227 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66995 0.00113 -0.00020 0.00289 0.00270 2.67265 R2 2.06856 -0.00126 -0.00175 -0.00275 -0.00450 2.06406 R3 2.07975 -0.00102 -0.00130 -0.00231 -0.00362 2.07613 R4 2.07962 -0.00104 -0.00131 -0.00239 -0.00370 2.07592 R5 2.59739 -0.00136 -0.00010 -0.00277 -0.00287 2.59452 R6 2.64102 0.00086 0.00413 -0.00154 0.00256 2.64358 R7 2.63851 0.00308 0.00410 0.00263 0.00671 2.64522 R8 2.63364 0.00258 0.00430 0.00133 0.00562 2.63926 R9 2.05789 -0.00291 -0.00108 -0.00824 -0.00932 2.04858 R10 2.64717 0.00039 0.00492 -0.00329 0.00165 2.64882 R11 2.06192 -0.00203 -0.00109 -0.00553 -0.00662 2.05530 R12 2.65233 0.00189 0.00517 -0.00074 0.00444 2.65678 R13 2.65474 -0.00182 0.00230 -0.00564 -0.00334 2.65140 R14 2.62437 0.00060 0.00398 -0.00207 0.00190 2.62628 R15 2.06137 -0.00184 -0.00110 -0.00491 -0.00601 2.05536 R16 2.06081 -0.00297 -0.00112 -0.00845 -0.00957 2.05124 R17 1.91343 -0.00033 -0.00058 -0.00031 -0.00089 1.91254 R18 1.91349 -0.00032 -0.00058 -0.00030 -0.00088 1.91262 A1 1.84846 0.00047 -0.00144 0.00709 0.00564 1.85410 A2 1.95346 -0.00018 0.00124 -0.00366 -0.00246 1.95100 A3 1.95227 -0.00013 0.00121 -0.00327 -0.00211 1.95016 A4 1.89423 0.00081 0.00027 0.00808 0.00833 1.90256 A5 1.89539 0.00080 0.00028 0.00805 0.00832 1.90372 A6 1.91716 -0.00161 -0.00158 -0.01454 -0.01619 1.90097 A7 2.05240 0.00077 -0.00091 0.00389 0.00298 2.05538 A8 2.18322 -0.00013 -0.00024 -0.00083 -0.00106 2.18216 A9 2.03646 -0.00233 -0.00158 -0.00896 -0.01054 2.02592 A10 2.06351 0.00246 0.00181 0.00980 0.01159 2.07510 A11 2.10595 -0.00187 -0.00107 -0.00732 -0.00839 2.09756 A12 2.11288 0.00034 0.00000 0.00017 0.00017 2.11305 A13 2.06436 0.00153 0.00107 0.00715 0.00822 2.07257 A14 2.11887 -0.00029 0.00023 -0.00136 -0.00108 2.11780 A15 2.07906 0.00004 -0.00026 0.00009 -0.00020 2.07886 A16 2.08525 0.00025 0.00002 0.00126 0.00125 2.08650 A17 2.04975 0.00185 -0.00022 0.00761 0.00729 2.05704 A18 2.11751 -0.00063 0.00013 -0.00280 -0.00288 2.11462 A19 2.11582 -0.00123 0.00008 -0.00529 -0.00543 2.11039 A20 2.11519 -0.00071 0.00043 -0.00352 -0.00303 2.11216 A21 2.08891 0.00005 -0.00009 -0.00028 -0.00041 2.08850 A22 2.07908 0.00065 -0.00034 0.00379 0.00342 2.08250 A23 2.11310 -0.00143 -0.00119 -0.00520 -0.00638 2.10671 A24 2.07587 -0.00012 0.00014 -0.00251 -0.00238 2.07349 A25 2.09421 0.00155 0.00105 0.00771 0.00876 2.10298 A26 2.00802 -0.00116 0.00038 -0.01327 -0.01311 1.99491 A27 2.00740 -0.00115 0.00036 -0.01320 -0.01305 1.99435 A28 1.94019 0.00060 -0.00066 -0.00365 -0.00463 1.93556 D1 3.12990 -0.00000 -0.00003 -0.00053 -0.00056 3.12934 D2 -1.09210 0.00116 0.00011 0.01155 0.01162 -1.08048 D3 1.06795 -0.00118 -0.00017 -0.01277 -0.01290 1.05505 D4 0.02150 -0.00007 -0.00005 -0.00425 -0.00433 0.01717 D5 -3.11850 -0.00018 -0.00018 -0.00820 -0.00836 -3.12686 D6 3.14044 -0.00010 -0.00014 -0.00390 -0.00405 3.13640 D7 0.00045 -0.00009 -0.00012 -0.00362 -0.00375 -0.00331 D8 -0.00276 0.00001 -0.00002 0.00009 0.00007 -0.00269 D9 3.14042 0.00002 0.00000 0.00037 0.00037 3.14079 D10 -3.14054 0.00010 0.00013 0.00367 0.00380 -3.13675 D11 0.00003 0.00008 0.00011 0.00327 0.00338 0.00341 D12 0.00253 -0.00000 0.00002 0.00001 0.00004 0.00256 D13 -3.14008 -0.00002 -0.00000 -0.00039 -0.00039 -3.14047 D14 0.00209 -0.00002 -0.00006 -0.00141 -0.00148 0.00061 D15 3.13993 -0.00015 -0.00016 -0.00556 -0.00573 3.13420 D16 -3.14105 -0.00004 -0.00007 -0.00169 -0.00178 3.14036 D17 -0.00321 -0.00016 -0.00018 -0.00584 -0.00602 -0.00924 D18 -0.00106 0.00003 0.00012 0.00251 0.00266 0.00160 D19 3.12449 -0.00082 -0.00086 -0.03112 -0.03204 3.09245 D20 -3.13889 0.00015 0.00022 0.00667 0.00693 -3.13196 D21 -0.01334 -0.00070 -0.00075 -0.02696 -0.02777 -0.04111 D22 0.00081 -0.00003 -0.00011 -0.00241 -0.00255 -0.00174 D23 3.13871 -0.00015 -0.00023 -0.00673 -0.00698 3.13173 D24 -3.12475 0.00082 0.00086 0.03117 0.03204 -3.09271 D25 0.01314 0.00070 0.00075 0.02684 0.02761 0.04076 D26 0.43918 0.00112 0.00059 0.03186 0.03227 0.47145 D27 2.72800 -0.00034 0.00036 -0.00085 -0.00045 2.72754 D28 -2.71906 0.00026 -0.00042 -0.00292 -0.00337 -2.72244 D29 -0.43025 -0.00119 -0.00065 -0.03564 -0.03610 -0.46635 D30 -0.00160 0.00002 0.00005 0.00121 0.00126 -0.00034 D31 3.14103 0.00004 0.00007 0.00162 0.00169 -3.14046 D32 -3.13951 0.00014 0.00016 0.00552 0.00568 -3.13383 D33 0.00311 0.00016 0.00019 0.00593 0.00611 0.00922 Item Value Threshold Converged? Maximum Force 0.003083 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.029071 0.001800 NO RMS Displacement 0.009009 0.001200 NO Predicted change in Energy=-2.717634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024927 -0.005484 -0.006333 2 8 0 -0.027901 -0.012522 1.407950 3 6 0 1.185597 -0.005163 2.050127 4 6 0 2.430789 0.028484 1.413458 5 6 0 3.605518 0.039190 2.168767 6 6 0 3.571654 0.016077 3.569861 7 6 0 2.313463 -0.020385 4.196120 8 6 0 1.141657 -0.031002 3.448988 9 1 0 0.174700 -0.058163 3.941430 10 1 0 2.253179 -0.048333 5.281738 11 7 0 4.753883 -0.032050 4.323914 12 1 0 5.559140 0.371147 3.862085 13 1 0 4.661211 0.325918 5.266064 14 1 0 4.564305 0.058428 1.655670 15 1 0 2.505914 0.048449 0.332188 16 1 0 -1.072767 -0.025909 -0.313954 17 1 0 0.448499 0.900661 -0.408553 18 1 0 0.486876 -0.886738 -0.416469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414304 0.000000 3 C 2.386293 1.372961 0.000000 4 C 2.836812 2.459038 1.398922 0.000000 5 C 4.232397 3.712579 2.423233 1.396636 0.000000 6 C 5.071984 4.198984 2.829012 2.439630 1.401694 7 C 4.809252 3.640870 2.424376 2.785562 2.404810 8 C 3.647029 2.352455 1.399790 2.410142 2.777500 9 H 3.953159 2.541978 2.145169 3.389408 3.862943 10 H 5.758063 4.495646 3.403660 3.873116 3.395154 11 N 6.448936 5.600775 4.231253 3.724404 2.443047 12 H 6.803551 6.114328 4.748966 3.987451 2.606561 13 H 7.061720 6.081723 4.746763 4.461594 3.284806 14 H 4.881331 4.599430 3.402251 2.147430 1.087618 15 H 2.553950 2.753398 2.167355 1.084061 2.140616 16 H 1.092253 2.014170 3.269482 3.906638 5.296649 17 H 1.098640 2.088191 2.721936 2.830175 4.165511 18 H 1.098527 2.087524 2.710993 2.822244 4.155324 6 7 8 9 10 6 C 0.000000 7 C 1.405906 0.000000 8 C 2.433456 1.389765 0.000000 9 H 3.418021 2.154206 1.085469 0.000000 10 H 2.161723 1.087650 2.143537 2.473175 0.000000 11 N 1.403061 2.443791 3.716675 4.595203 2.677912 12 H 2.039993 3.286228 4.454944 5.402111 3.622259 13 H 2.039667 2.603196 3.976986 4.693715 2.436992 14 H 2.156682 3.395053 3.865037 4.950447 4.301287 15 H 3.408720 3.869334 3.403227 4.297971 4.956943 16 H 6.054455 5.639801 4.366169 4.434581 6.509545 17 H 5.134624 5.052665 4.028534 4.462809 6.044573 18 H 5.120718 5.036166 4.012828 4.446941 6.024310 11 12 13 14 15 11 N 0.000000 12 H 1.012074 0.000000 13 H 1.012114 1.667177 0.000000 14 H 2.676500 2.440441 3.621586 0.000000 15 H 4.581891 4.678300 5.391236 2.447178 0.000000 16 H 7.447127 7.847238 8.008676 5.971860 3.637305 17 H 6.465487 6.681121 7.090737 4.680837 2.346896 18 H 6.434988 6.753974 7.154495 4.670388 2.347675 16 17 18 16 H 0.000000 17 H 1.783740 0.000000 18 H 1.784383 1.787828 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 3.204246 -0.497609 0.000583 2 8 0 2.288977 0.580519 0.014061 3 6 0 0.948905 0.282028 0.002576 4 6 0 0.414216 -1.010671 -0.001854 5 6 0 -0.969784 -1.198037 -0.007460 6 6 0 -1.852857 -0.109496 -0.009524 7 6 0 -1.301500 1.183785 -0.007758 8 6 0 0.074970 1.375475 -0.002012 9 1 0 0.491467 2.377856 0.000367 10 1 0 -1.959749 2.049564 -0.018605 11 7 0 -3.241264 -0.301148 -0.074134 12 1 0 -3.557689 -1.185177 0.303574 13 1 0 -3.784974 0.466430 0.299469 14 1 0 -1.366598 -2.210629 -0.017868 15 1 0 1.058418 -1.882558 0.000731 16 1 0 4.201314 -0.051660 0.000004 17 1 0 3.097486 -1.134207 0.889602 18 1 0 3.088184 -1.118577 -0.898133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8566964 0.9847228 0.8237002 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.3865796170 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= 153 RedAO= T EigKep= 4.20D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106814/Gau-595806.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000199 -0.000013 -0.000108 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in canonical form, NReq=71229476. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -402.121392182 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0095 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 -0.000403160 0.000008647 -0.000198778 2 8 -0.000228213 -0.000121399 0.000223976 3 6 0.001018828 0.000061781 -0.000827740 4 6 -0.001118519 -0.000051556 0.000002707 5 6 0.000078595 -0.000098486 0.001753566 6 6 -0.001264076 0.000484539 -0.002232966 7 6 -0.000662077 -0.000182278 -0.000635245 8 6 0.000688568 -0.000000928 0.001173660 9 1 -0.000413917 0.000048203 -0.000285525 10 1 0.000235239 0.000129742 0.000263049 11 7 0.000712909 -0.001967619 0.000571376 12 1 0.000517561 0.000715138 -0.000055775 13 1 0.000149223 0.000791499 0.000474902 14 1 0.000284368 0.000126597 -0.000052174 15 1 -0.000160760 0.000055414 -0.000220126 16 1 -0.000009957 -0.000017185 0.000337523 17 1 0.000324065 0.000266518 -0.000118462 18 1 0.000251324 -0.000248625 -0.000173969 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232966 RMS 0.000657328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001710719 RMS 0.000349470 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 Update second derivatives using D2CorX and points 1 2 3 DE= -3.05D-04 DEPred=-2.72D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.24D-02 DXNew= 8.4853D-01 2.7706D-01 Trust test= 1.12D+00 RLast= 9.24D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01491 0.01984 0.02013 0.02476 0.02634 Eigenvalues --- 0.02780 0.02806 0.02814 0.02831 0.02841 Eigenvalues --- 0.02853 0.02867 0.04414 0.10031 0.10619 Eigenvalues --- 0.15373 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.16307 0.21982 Eigenvalues --- 0.22624 0.23611 0.24902 0.24981 0.25047 Eigenvalues --- 0.31936 0.31967 0.32180 0.33239 0.33256 Eigenvalues --- 0.33406 0.34077 0.43128 0.44422 0.44754 Eigenvalues --- 0.49714 0.50246 0.50372 0.52412 0.54620 Eigenvalues --- 0.56331 0.56650 0.60845 RFO step: Lambda=-4.14258439D-05 EMin= 1.49050781D-02 Quartic linear search produced a step of 0.07945. Iteration 1 RMS(Cart)= 0.00252813 RMS(Int)= 0.00002040 Iteration 2 RMS(Cart)= 0.00001390 RMS(Int)= 0.00001613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67265 0.00015 0.00021 0.00035 0.00056 2.67321 R2 2.06406 -0.00009 -0.00036 -0.00033 -0.00069 2.06337 R3 2.07613 0.00040 -0.00029 0.00132 0.00103 2.07716 R4 2.07592 0.00038 -0.00029 0.00125 0.00095 2.07687 R5 2.59452 0.00003 -0.00023 0.00008 -0.00015 2.59437 R6 2.64358 -0.00089 0.00020 -0.00154 -0.00134 2.64224 R7 2.64522 0.00045 0.00053 0.00102 0.00155 2.64677 R8 2.63926 0.00065 0.00045 0.00137 0.00181 2.64107 R9 2.04858 0.00021 -0.00074 0.00070 -0.00004 2.04854 R10 2.64882 -0.00117 0.00013 -0.00207 -0.00194 2.64688 R11 2.05530 0.00028 -0.00053 0.00090 0.00038 2.05567 R12 2.65678 0.00007 0.00035 0.00028 0.00063 2.65741 R13 2.65140 0.00171 -0.00027 0.00384 0.00357 2.65497 R14 2.62628 -0.00056 0.00015 -0.00091 -0.00076 2.62552 R15 2.05536 0.00025 -0.00048 0.00079 0.00032 2.05568 R16 2.05124 0.00024 -0.00076 0.00080 0.00004 2.05128 R17 1.91254 0.00072 -0.00007 0.00173 0.00166 1.91420 R18 1.91262 0.00071 -0.00007 0.00169 0.00163 1.91424 A1 1.85410 -0.00046 0.00045 -0.00319 -0.00274 1.85135 A2 1.95100 0.00000 -0.00020 0.00013 -0.00006 1.95094 A3 1.95016 0.00011 -0.00017 0.00080 0.00063 1.95080 A4 1.90256 0.00025 0.00066 0.00168 0.00234 1.90490 A5 1.90372 0.00018 0.00066 0.00115 0.00181 1.90552 A6 1.90097 -0.00008 -0.00129 -0.00053 -0.00182 1.89915 A7 2.05538 0.00008 0.00024 0.00025 0.00048 2.05586 A8 2.18216 0.00007 -0.00008 0.00019 0.00010 2.18226 A9 2.02592 -0.00025 -0.00084 -0.00120 -0.00203 2.02389 A10 2.07510 0.00018 0.00092 0.00101 0.00193 2.07702 A11 2.09756 -0.00023 -0.00067 -0.00099 -0.00165 2.09591 A12 2.11305 -0.00007 0.00001 -0.00071 -0.00070 2.11236 A13 2.07257 0.00029 0.00065 0.00170 0.00235 2.07492 A14 2.11780 0.00008 -0.00009 0.00033 0.00025 2.11804 A15 2.07886 0.00005 -0.00002 0.00044 0.00042 2.07928 A16 2.08650 -0.00013 0.00010 -0.00076 -0.00066 2.08584 A17 2.05704 0.00016 0.00058 0.00043 0.00100 2.05803 A18 2.11462 0.00006 -0.00023 0.00036 0.00012 2.11474 A19 2.11039 -0.00022 -0.00043 -0.00083 -0.00128 2.10911 A20 2.11216 -0.00001 -0.00024 -0.00005 -0.00029 2.11187 A21 2.08850 -0.00025 -0.00003 -0.00168 -0.00172 2.08678 A22 2.08250 0.00027 0.00027 0.00174 0.00201 2.08451 A23 2.10671 -0.00018 -0.00051 -0.00071 -0.00122 2.10549 A24 2.07349 -0.00036 -0.00019 -0.00267 -0.00286 2.07063 A25 2.10298 0.00054 0.00070 0.00339 0.00408 2.10706 A26 1.99491 -0.00007 -0.00104 -0.00300 -0.00410 1.99081 A27 1.99435 -0.00011 -0.00104 -0.00331 -0.00440 1.98994 A28 1.93556 -0.00037 -0.00037 -0.00659 -0.00705 1.92850 D1 3.12934 0.00003 -0.00004 0.00248 0.00243 3.13177 D2 -1.08048 0.00005 0.00092 0.00261 0.00353 -1.07695 D3 1.05505 0.00003 -0.00102 0.00261 0.00158 1.05663 D4 0.01717 -0.00001 -0.00034 -0.00050 -0.00085 0.01632 D5 -3.12686 -0.00003 -0.00066 -0.00130 -0.00197 -3.12883 D6 3.13640 0.00003 -0.00032 0.00096 0.00064 3.13704 D7 -0.00331 0.00004 -0.00030 0.00146 0.00116 -0.00214 D8 -0.00269 0.00005 0.00001 0.00179 0.00180 -0.00089 D9 3.14079 0.00006 0.00003 0.00229 0.00232 -3.14008 D10 -3.13675 -0.00003 0.00030 -0.00110 -0.00080 -3.13755 D11 0.00341 -0.00004 0.00027 -0.00149 -0.00122 0.00219 D12 0.00256 -0.00005 0.00000 -0.00185 -0.00185 0.00071 D13 -3.14047 -0.00006 -0.00003 -0.00224 -0.00227 3.14044 D14 0.00061 -0.00000 -0.00012 -0.00016 -0.00027 0.00033 D15 3.13420 0.00003 -0.00046 0.00117 0.00072 3.13492 D16 3.14036 -0.00002 -0.00014 -0.00064 -0.00079 3.13957 D17 -0.00924 0.00002 -0.00048 0.00068 0.00021 -0.00903 D18 0.00160 -0.00004 0.00021 -0.00141 -0.00119 0.00041 D19 3.09245 -0.00007 -0.00255 -0.00223 -0.00478 3.08767 D20 -3.13196 -0.00007 0.00055 -0.00275 -0.00219 -3.13415 D21 -0.04111 -0.00010 -0.00221 -0.00357 -0.00578 -0.04689 D22 -0.00174 0.00004 -0.00020 0.00135 0.00114 -0.00060 D23 3.13173 0.00008 -0.00055 0.00291 0.00235 3.13409 D24 -3.09271 0.00006 0.00255 0.00213 0.00468 -3.08804 D25 0.04076 0.00010 0.00219 0.00370 0.00589 0.04665 D26 0.47145 0.00032 0.00256 0.00576 0.00828 0.47973 D27 2.72754 -0.00039 -0.00004 -0.00982 -0.00983 2.71771 D28 -2.72244 0.00030 -0.00027 0.00494 0.00465 -2.71779 D29 -0.46635 -0.00041 -0.00287 -0.01063 -0.01346 -0.47981 D30 -0.00034 0.00001 0.00010 0.00028 0.00037 0.00004 D31 -3.14046 0.00002 0.00013 0.00067 0.00081 -3.13966 D32 -3.13383 -0.00003 0.00045 -0.00127 -0.00082 -3.13465 D33 0.00922 -0.00002 0.00049 -0.00087 -0.00038 0.00884 Item Value Threshold Converged? Maximum Force 0.001711 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.011167 0.001800 NO RMS Displacement 0.002530 0.001200 NO Predicted change in Energy=-2.235006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025564 -0.006121 -0.006187 2 8 0 -0.026689 -0.014580 1.408390 3 6 0 1.187249 -0.006151 2.049548 4 6 0 2.431326 0.028905 1.412334 5 6 0 3.606150 0.039786 2.169266 6 6 0 3.571361 0.015797 3.569297 7 6 0 2.313053 -0.020284 4.196095 8 6 0 1.141575 -0.031044 3.449194 9 1 0 0.172585 -0.057122 3.937725 10 1 0 2.254925 -0.046632 5.282038 11 7 0 4.754421 -0.037960 4.325185 12 1 0 5.558406 0.370240 3.863610 13 1 0 4.660477 0.329195 5.264594 14 1 0 4.565781 0.060817 1.657397 15 1 0 2.504893 0.050288 0.331004 16 1 0 -1.074312 -0.025200 -0.309472 17 1 0 0.449497 0.899897 -0.408255 18 1 0 0.485658 -0.887227 -0.418711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414603 0.000000 3 C 2.386831 1.372881 0.000000 4 C 2.837206 2.458403 1.398212 0.000000 5 C 4.233681 3.712063 2.422297 1.397597 0.000000 6 C 5.071729 4.197190 2.827385 2.439742 1.400669 7 C 4.809211 3.639468 2.423901 2.786707 2.404942 8 C 3.647258 2.351594 1.400612 2.411607 2.778014 9 H 3.949216 2.537529 2.144144 3.389234 3.863445 10 H 5.759131 4.495769 3.404491 3.874459 3.394500 11 N 6.450586 5.600648 4.231341 3.726385 2.443882 12 H 6.804241 6.113058 4.747578 3.987969 2.606013 13 H 7.060634 6.079311 4.744711 4.460851 3.282746 14 H 4.883897 4.599834 3.401874 2.148715 1.087816 15 H 2.553447 2.752068 2.166279 1.084040 2.142914 16 H 1.091887 2.012133 3.268027 3.906026 5.296706 17 H 1.099187 2.088832 2.721397 2.828572 4.165077 18 H 1.099033 2.088615 2.713085 2.824473 4.158660 6 7 8 9 10 6 C 0.000000 7 C 1.406242 0.000000 8 C 2.433203 1.389366 0.000000 9 H 3.419464 2.156320 1.085488 0.000000 10 H 2.161107 1.087817 2.144553 2.478594 0.000000 11 N 1.404951 2.444842 3.717534 4.598229 2.676401 12 H 2.039754 3.285631 4.454342 5.403258 3.619214 13 H 2.039221 2.602734 3.975942 4.695849 2.434796 14 H 2.155519 3.395048 3.865768 4.951159 4.299957 15 H 3.409557 3.870492 3.404167 4.296467 4.958287 16 H 6.052174 5.636879 4.363228 4.426562 6.507631 17 H 5.133088 5.051694 4.028093 4.458711 6.044413 18 H 5.122619 5.038591 4.015466 4.445855 6.027889 11 12 13 14 15 11 N 0.000000 12 H 1.012952 0.000000 13 H 1.012974 1.664547 0.000000 14 H 2.676273 2.438939 3.618406 0.000000 15 H 4.584937 4.680343 5.391163 2.450855 0.000000 16 H 7.446767 7.846269 8.005224 5.973828 3.636842 17 H 6.466638 6.680593 7.087966 4.681321 2.343714 18 H 6.438023 6.756646 7.156029 4.675085 2.349110 16 17 18 16 H 0.000000 17 H 1.785373 0.000000 18 H 1.785646 1.787521 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 3.204896 -0.496869 0.000087 2 8 0 2.288019 0.580297 0.012333 3 6 0 0.948269 0.280686 0.002170 4 6 0 0.414801 -1.011754 -0.000755 5 6 0 -0.970323 -1.197984 -0.005873 6 6 0 -1.852022 -0.109649 -0.008588 7 6 0 -1.300959 1.184121 -0.006513 8 6 0 0.075109 1.375809 -0.001204 9 1 0 0.495659 2.376514 0.002188 10 1 0 -1.961095 2.048692 -0.015639 11 7 0 -3.242216 -0.300329 -0.078526 12 1 0 -3.557776 -1.183487 0.304258 13 1 0 -3.783191 0.465726 0.304387 14 1 0 -1.368569 -2.210244 -0.014434 15 1 0 1.060236 -1.882697 0.003120 16 1 0 4.199821 -0.047045 0.000737 17 1 0 3.097000 -1.134438 0.888949 18 1 0 3.090647 -1.119259 -0.898496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8560666 0.9846621 0.8236671 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.3526581333 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= 153 RedAO= T EigKep= 4.20D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106814/Gau-595806.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000004 0.000006 0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=71229476. 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) = -402.121423656 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0095 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 0.000090983 0.000072134 -0.000023022 2 8 -0.000057917 -0.000129359 0.000008050 3 6 0.000442817 0.000108302 -0.000336377 4 6 -0.000552088 -0.000039651 0.000473087 5 6 -0.000059900 -0.000004684 0.000803783 6 6 -0.000888995 0.000109553 -0.001375237 7 6 -0.000435719 -0.000088796 -0.000400643 8 6 0.000780813 0.000039266 0.000398485 9 1 -0.000225766 0.000014483 -0.000003720 10 1 0.000058345 0.000045805 0.000141991 11 7 0.000590380 -0.000928253 0.000511109 12 1 0.000158065 0.000335636 -0.000028846 13 1 0.000060124 0.000416310 0.000142003 14 1 0.000130829 0.000055549 -0.000077169 15 1 0.000042212 0.000017649 -0.000186295 16 1 -0.000080878 0.000005615 -0.000076179 17 1 -0.000029513 0.000082030 0.000008509 18 1 -0.000023791 -0.000111589 0.000020471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375237 RMS 0.000368609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023514 RMS 0.000188366 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= -3.15D-05 DEPred=-2.24D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 8.4853D-01 8.1405D-02 Trust test= 1.41D+00 RLast= 2.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01478 0.01821 0.02010 0.02430 0.02631 Eigenvalues --- 0.02699 0.02805 0.02810 0.02829 0.02841 Eigenvalues --- 0.02855 0.02872 0.03412 0.10212 0.10629 Eigenvalues --- 0.15509 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16093 0.17276 0.22015 Eigenvalues --- 0.23292 0.23617 0.24835 0.25051 0.25087 Eigenvalues --- 0.31967 0.32066 0.32400 0.33243 0.33267 Eigenvalues --- 0.33397 0.34098 0.42404 0.43763 0.44422 Eigenvalues --- 0.47184 0.50049 0.50262 0.50779 0.54487 Eigenvalues --- 0.56222 0.56696 0.58824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.08411343D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87873 -0.87873 Iteration 1 RMS(Cart)= 0.00244398 RMS(Int)= 0.00002997 Iteration 2 RMS(Cart)= 0.00001898 RMS(Int)= 0.00002315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67321 0.00007 0.00050 0.00001 0.00051 2.67372 R2 2.06337 0.00010 -0.00061 0.00067 0.00006 2.06343 R3 2.07716 0.00005 0.00091 -0.00068 0.00023 2.07739 R4 2.07687 0.00007 0.00084 -0.00053 0.00031 2.07718 R5 2.59437 0.00012 -0.00013 0.00034 0.00021 2.59457 R6 2.64224 -0.00052 -0.00118 -0.00034 -0.00152 2.64072 R7 2.64677 0.00010 0.00136 -0.00026 0.00111 2.64788 R8 2.64107 0.00006 0.00159 -0.00064 0.00096 2.64203 R9 2.04854 0.00019 -0.00004 0.00042 0.00039 2.04892 R10 2.64688 -0.00072 -0.00170 -0.00055 -0.00225 2.64463 R11 2.05567 0.00015 0.00033 0.00011 0.00044 2.05611 R12 2.65741 -0.00006 0.00056 -0.00025 0.00030 2.65772 R13 2.65497 0.00102 0.00314 0.00082 0.00396 2.65893 R14 2.62552 -0.00054 -0.00066 -0.00082 -0.00149 2.62404 R15 2.05568 0.00014 0.00028 0.00010 0.00038 2.05606 R16 2.05128 0.00020 0.00003 0.00041 0.00044 2.05172 R17 1.91420 0.00027 0.00146 -0.00019 0.00127 1.91547 R18 1.91424 0.00028 0.00143 -0.00016 0.00127 1.91551 A1 1.85135 0.00007 -0.00241 0.00263 0.00022 1.85157 A2 1.95094 -0.00003 -0.00006 -0.00020 -0.00025 1.95068 A3 1.95080 -0.00007 0.00056 -0.00110 -0.00055 1.95025 A4 1.90490 -0.00004 0.00205 -0.00165 0.00040 1.90530 A5 1.90552 -0.00003 0.00159 -0.00127 0.00032 1.90584 A6 1.89915 0.00010 -0.00160 0.00150 -0.00010 1.89905 A7 2.05586 0.00003 0.00043 -0.00005 0.00038 2.05624 A8 2.18226 0.00005 0.00009 0.00013 0.00022 2.18249 A9 2.02389 0.00004 -0.00179 0.00095 -0.00083 2.02306 A10 2.07702 -0.00009 0.00169 -0.00108 0.00061 2.07763 A11 2.09591 0.00003 -0.00145 0.00094 -0.00052 2.09539 A12 2.11236 0.00001 -0.00061 0.00063 0.00002 2.11238 A13 2.07492 -0.00005 0.00206 -0.00157 0.00049 2.07541 A14 2.11804 -0.00002 0.00022 -0.00042 -0.00020 2.11784 A15 2.07928 0.00000 0.00037 -0.00028 0.00009 2.07937 A16 2.08584 0.00002 -0.00058 0.00070 0.00012 2.08596 A17 2.05803 0.00007 0.00088 0.00005 0.00092 2.05896 A18 2.11474 0.00007 0.00010 0.00030 0.00040 2.11514 A19 2.10911 -0.00014 -0.00112 -0.00023 -0.00136 2.10776 A20 2.11187 -0.00002 -0.00025 -0.00014 -0.00039 2.11148 A21 2.08678 -0.00006 -0.00151 0.00055 -0.00096 2.08582 A22 2.08451 0.00008 0.00177 -0.00041 0.00136 2.08587 A23 2.10549 0.00002 -0.00107 0.00065 -0.00042 2.10507 A24 2.07063 -0.00012 -0.00251 0.00063 -0.00189 2.06875 A25 2.10706 0.00010 0.00359 -0.00128 0.00231 2.10936 A26 1.99081 -0.00011 -0.00360 -0.00140 -0.00509 1.98572 A27 1.98994 -0.00010 -0.00387 -0.00108 -0.00503 1.98491 A28 1.92850 -0.00015 -0.00620 -0.00070 -0.00703 1.92147 D1 3.13177 0.00001 0.00214 -0.00045 0.00169 3.13346 D2 -1.07695 -0.00002 0.00310 -0.00093 0.00217 -1.07478 D3 1.05663 0.00004 0.00139 0.00007 0.00147 1.05810 D4 0.01632 -0.00004 -0.00074 -0.00248 -0.00323 0.01310 D5 -3.12883 -0.00003 -0.00173 -0.00132 -0.00304 -3.13187 D6 3.13704 0.00002 0.00056 0.00063 0.00119 3.13823 D7 -0.00214 0.00003 0.00102 0.00065 0.00167 -0.00047 D8 -0.00089 0.00001 0.00158 -0.00058 0.00100 0.00011 D9 -3.14008 0.00002 0.00204 -0.00055 0.00148 -3.13859 D10 -3.13755 -0.00003 -0.00070 -0.00081 -0.00152 -3.13906 D11 0.00219 -0.00003 -0.00107 -0.00064 -0.00171 0.00047 D12 0.00071 -0.00002 -0.00163 0.00028 -0.00134 -0.00063 D13 3.14044 -0.00002 -0.00199 0.00045 -0.00154 3.13890 D14 0.00033 0.00001 -0.00024 0.00048 0.00024 0.00058 D15 3.13492 0.00003 0.00063 0.00078 0.00141 3.13633 D16 3.13957 0.00000 -0.00069 0.00046 -0.00023 3.13934 D17 -0.00903 0.00002 0.00018 0.00076 0.00094 -0.00809 D18 0.00041 -0.00002 -0.00105 -0.00008 -0.00113 -0.00072 D19 3.08767 0.00001 -0.00420 0.00238 -0.00182 3.08584 D20 -3.13415 -0.00004 -0.00193 -0.00038 -0.00230 -3.13645 D21 -0.04689 -0.00001 -0.00508 0.00209 -0.00300 -0.04989 D22 -0.00060 0.00001 0.00100 -0.00022 0.00079 0.00019 D23 3.13409 0.00004 0.00207 0.00025 0.00232 3.13640 D24 -3.08804 -0.00002 0.00411 -0.00269 0.00142 -3.08662 D25 0.04665 0.00000 0.00518 -0.00222 0.00295 0.04960 D26 0.47973 0.00015 0.00728 -0.00138 0.00585 0.48558 D27 2.71771 -0.00027 -0.00864 -0.00466 -0.01325 2.70446 D28 -2.71779 0.00018 0.00409 0.00117 0.00521 -2.71258 D29 -0.47981 -0.00023 -0.01183 -0.00211 -0.01389 -0.49370 D30 0.00004 0.00001 0.00033 0.00012 0.00045 0.00048 D31 -3.13966 0.00001 0.00071 -0.00006 0.00065 -3.13900 D32 -3.13465 -0.00002 -0.00072 -0.00036 -0.00108 -3.13573 D33 0.00884 -0.00002 -0.00034 -0.00053 -0.00087 0.00797 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.014070 0.001800 NO RMS Displacement 0.002447 0.001200 NO Predicted change in Energy=-1.038240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025991 -0.005445 -0.006112 2 8 0 -0.025954 -0.016897 1.408714 3 6 0 1.188336 -0.007351 2.049424 4 6 0 2.431563 0.027873 1.412323 5 6 0 3.606582 0.038477 2.169892 6 6 0 3.571117 0.013747 3.568700 7 6 0 2.312902 -0.021416 4.196098 8 6 0 1.142062 -0.031498 3.449649 9 1 0 0.171721 -0.056245 3.936084 10 1 0 2.256217 -0.046101 5.282359 11 7 0 4.755181 -0.042569 4.326723 12 1 0 5.556685 0.370737 3.863906 13 1 0 4.659237 0.336640 5.261857 14 1 0 4.566600 0.061002 1.658319 15 1 0 2.504932 0.050060 0.330792 16 1 0 -1.074947 -0.024250 -0.308817 17 1 0 0.448960 0.901550 -0.406438 18 1 0 0.485586 -0.885710 -0.420422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414872 0.000000 3 C 2.387430 1.372990 0.000000 4 C 2.837718 2.457928 1.397409 0.000000 5 C 4.234679 3.711843 2.421678 1.398103 0.000000 6 C 5.071374 4.195879 2.826002 2.439004 1.399476 7 C 4.809288 3.638651 2.423439 2.786739 2.404726 8 C 3.647919 2.351572 1.401198 2.411853 2.777865 9 H 3.947478 2.535395 2.143685 3.388706 3.863506 10 H 5.760039 4.496030 3.404958 3.874712 3.393831 11 N 6.452476 5.601312 4.231987 3.727987 2.444948 12 H 6.803295 6.110981 4.745289 3.986753 2.604416 13 H 7.058320 6.076407 4.741857 4.458338 3.279822 14 H 4.885349 4.599992 3.401514 2.149417 1.088047 15 H 2.553852 2.751687 2.165737 1.084244 2.143840 16 H 1.091922 2.012549 3.268644 3.906489 5.297607 17 H 1.099308 2.088986 2.721036 2.828767 4.165687 18 H 1.099195 2.088599 2.713947 2.824963 4.159863 6 7 8 9 10 6 C 0.000000 7 C 1.406403 0.000000 8 C 2.432391 1.388580 0.000000 9 H 3.419906 2.157192 1.085722 0.000000 10 H 2.160826 1.088018 2.144849 2.481468 0.000000 11 N 1.407046 2.445861 3.718065 4.600097 2.675457 12 H 2.038889 3.284244 4.452224 5.402347 3.616469 13 H 2.038393 2.601794 3.973681 4.695725 2.433396 14 H 2.154709 3.395035 3.865860 4.951456 4.299186 15 H 3.409122 3.870733 3.404605 4.295731 4.958741 16 H 6.051652 5.636647 4.363628 4.424296 6.508332 17 H 5.132035 5.050692 4.027453 4.455528 6.043727 18 H 5.122754 5.039677 4.017223 4.445859 6.030073 11 12 13 14 15 11 N 0.000000 12 H 1.013622 0.000000 13 H 1.013647 1.661577 0.000000 14 H 2.677063 2.437379 3.615251 0.000000 15 H 4.586901 4.679628 5.388743 2.452126 0.000000 16 H 7.448420 7.845137 8.002719 5.975278 3.637328 17 H 6.468208 6.678807 7.083440 4.682382 2.344263 18 H 6.440164 6.756491 7.155543 4.676761 2.348988 16 17 18 16 H 0.000000 17 H 1.785757 0.000000 18 H 1.786010 1.787689 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 3.205509 -0.496425 0.000998 2 8 0 2.287563 0.580213 0.010427 3 6 0 0.947838 0.279940 0.001795 4 6 0 0.415001 -1.011892 -0.000683 5 6 0 -0.970674 -1.197822 -0.005639 6 6 0 -1.851111 -0.110001 -0.008912 7 6 0 -1.300576 1.184167 -0.006174 8 6 0 0.074701 1.375833 -0.000627 9 1 0 0.497582 2.375805 0.003892 10 1 0 -1.962072 2.047969 -0.013530 11 7 0 -3.243447 -0.299711 -0.080962 12 1 0 -3.556196 -1.182325 0.307124 13 1 0 -3.780140 0.464078 0.314090 14 1 0 -1.369374 -2.210165 -0.012516 15 1 0 1.060753 -1.882850 0.003866 16 1 0 4.200192 -0.045985 0.001600 17 1 0 3.096859 -1.132561 0.890944 18 1 0 3.091898 -1.120497 -0.896697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8567589 0.9845289 0.8236266 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.3359781704 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= 153 RedAO= T EigKep= 4.20D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106814/Gau-595806.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 -0.000003 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=71229476. 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) = -402.121435276 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0095 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 0.000312921 0.000016571 0.000086290 2 8 -0.000033423 -0.000044997 -0.000040479 3 6 -0.000101491 0.000048894 -0.000052790 4 6 -0.000045865 -0.000015652 0.000243128 5 6 -0.000022429 0.000038542 0.000013669 6 6 -0.000265893 -0.000031221 -0.000264021 7 6 -0.000027025 -0.000020939 -0.000031844 8 6 0.000190285 0.000042679 -0.000157944 9 1 0.000002408 -0.000006477 0.000093399 10 1 -0.000036655 -0.000027826 -0.000007186 11 7 0.000229446 -0.000054790 0.000242643 12 1 -0.000000463 0.000000704 -0.000039621 13 1 -0.000008741 0.000067826 -0.000011232 14 1 -0.000021706 -0.000010123 -0.000033165 15 1 0.000074786 -0.000002919 -0.000039012 16 1 -0.000040409 0.000005110 -0.000044811 17 1 -0.000099922 0.000016872 0.000024894 18 1 -0.000105825 -0.000022256 0.000018083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312921 RMS 0.000102133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288147 RMS 0.000059296 Search for a local minimum. Step number 5 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 5 DE= -1.16D-05 DEPred=-1.04D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 8.4853D-01 7.7490D-02 Trust test= 1.12D+00 RLast= 2.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01444 0.01669 0.02012 0.02515 0.02651 Eigenvalues --- 0.02707 0.02806 0.02815 0.02829 0.02845 Eigenvalues --- 0.02858 0.02863 0.03293 0.10237 0.10629 Eigenvalues --- 0.15692 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16057 0.16159 0.17518 0.22022 Eigenvalues --- 0.23110 0.23626 0.24775 0.24991 0.25246 Eigenvalues --- 0.31966 0.31981 0.32533 0.33243 0.33270 Eigenvalues --- 0.33442 0.34022 0.41561 0.43370 0.44422 Eigenvalues --- 0.45939 0.49960 0.50265 0.50548 0.54717 Eigenvalues --- 0.56224 0.56938 0.59888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.69471797D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38595 -0.59730 0.21136 Iteration 1 RMS(Cart)= 0.00123005 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67372 -0.00008 0.00008 -0.00027 -0.00020 2.67352 R2 2.06343 0.00005 0.00017 -0.00001 0.00016 2.06359 R3 2.07739 -0.00004 -0.00013 0.00003 -0.00010 2.07729 R4 2.07718 -0.00004 -0.00008 -0.00002 -0.00010 2.07707 R5 2.59457 -0.00005 0.00011 -0.00026 -0.00015 2.59443 R6 2.64072 -0.00005 -0.00030 0.00005 -0.00025 2.64047 R7 2.64788 -0.00008 0.00010 -0.00018 -0.00008 2.64780 R8 2.64203 -0.00009 -0.00001 -0.00008 -0.00010 2.64194 R9 2.04892 0.00004 0.00016 -0.00003 0.00013 2.04906 R10 2.64463 -0.00009 -0.00046 0.00006 -0.00040 2.64422 R11 2.05611 -0.00000 0.00009 -0.00010 -0.00001 2.05610 R12 2.65772 -0.00005 -0.00002 -0.00008 -0.00010 2.65762 R13 2.65893 0.00029 0.00077 0.00023 0.00101 2.65994 R14 2.62404 -0.00011 -0.00041 0.00008 -0.00034 2.62370 R15 2.05606 -0.00000 0.00008 -0.00010 -0.00002 2.05604 R16 2.05172 0.00004 0.00016 -0.00004 0.00012 2.05184 R17 1.91547 0.00002 0.00014 0.00004 0.00018 1.91564 R18 1.91551 0.00002 0.00015 0.00002 0.00017 1.91568 A1 1.85157 0.00000 0.00066 -0.00097 -0.00031 1.85126 A2 1.95068 0.00000 -0.00008 0.00017 0.00009 1.95077 A3 1.95025 0.00002 -0.00034 0.00060 0.00026 1.95051 A4 1.90530 -0.00006 -0.00034 -0.00020 -0.00054 1.90476 A5 1.90584 -0.00006 -0.00026 -0.00029 -0.00055 1.90530 A6 1.89905 0.00010 0.00035 0.00062 0.00097 1.90002 A7 2.05624 -0.00012 0.00004 -0.00063 -0.00058 2.05566 A8 2.18249 0.00003 0.00006 0.00009 0.00016 2.18265 A9 2.02306 0.00009 0.00011 0.00017 0.00028 2.02334 A10 2.07763 -0.00011 -0.00017 -0.00027 -0.00044 2.07720 A11 2.09539 0.00009 0.00015 0.00021 0.00036 2.09575 A12 2.11238 0.00003 0.00016 0.00015 0.00031 2.11268 A13 2.07541 -0.00012 -0.00031 -0.00036 -0.00067 2.07475 A14 2.11784 -0.00002 -0.00013 0.00001 -0.00013 2.11771 A15 2.07937 -0.00003 -0.00005 -0.00019 -0.00024 2.07913 A16 2.08596 0.00005 0.00018 0.00018 0.00037 2.08632 A17 2.05896 -0.00003 0.00015 -0.00018 -0.00003 2.05892 A18 2.11514 0.00005 0.00013 0.00015 0.00028 2.11542 A19 2.10776 -0.00002 -0.00025 0.00003 -0.00022 2.10753 A20 2.11148 0.00001 -0.00009 0.00010 0.00001 2.11149 A21 2.08582 0.00003 -0.00001 0.00017 0.00016 2.08599 A22 2.08587 -0.00004 0.00010 -0.00027 -0.00017 2.08570 A23 2.10507 0.00006 0.00010 0.00013 0.00023 2.10530 A24 2.06875 0.00006 -0.00012 0.00045 0.00032 2.06907 A25 2.10936 -0.00012 0.00003 -0.00058 -0.00055 2.10881 A26 1.98572 -0.00005 -0.00110 0.00002 -0.00107 1.98465 A27 1.98491 -0.00004 -0.00101 0.00003 -0.00097 1.98394 A28 1.92147 0.00002 -0.00122 0.00038 -0.00083 1.92065 D1 3.13346 0.00001 0.00014 0.00074 0.00087 3.13434 D2 -1.07478 -0.00006 0.00009 -0.00001 0.00008 -1.07470 D3 1.05810 0.00007 0.00023 0.00135 0.00158 1.05968 D4 0.01310 -0.00002 -0.00107 -0.00059 -0.00166 0.01144 D5 -3.13187 -0.00001 -0.00076 -0.00046 -0.00121 -3.13309 D6 3.13823 0.00000 0.00032 -0.00013 0.00020 3.13842 D7 -0.00047 0.00000 0.00040 -0.00009 0.00031 -0.00016 D8 0.00011 -0.00001 0.00001 -0.00027 -0.00026 -0.00015 D9 -3.13859 -0.00001 0.00008 -0.00023 -0.00014 -3.13874 D10 -3.13906 -0.00001 -0.00042 -0.00003 -0.00044 -3.13950 D11 0.00047 -0.00000 -0.00040 0.00028 -0.00013 0.00034 D12 -0.00063 0.00000 -0.00013 0.00010 -0.00003 -0.00066 D13 3.13890 0.00001 -0.00012 0.00040 0.00029 3.13919 D14 0.00058 0.00000 0.00015 0.00004 0.00019 0.00077 D15 3.13633 0.00001 0.00039 -0.00009 0.00031 3.13664 D16 3.13934 0.00000 0.00008 0.00000 0.00008 3.13942 D17 -0.00809 0.00000 0.00032 -0.00012 0.00020 -0.00790 D18 -0.00072 0.00001 -0.00018 0.00035 0.00016 -0.00056 D19 3.08584 0.00002 0.00031 0.00036 0.00067 3.08651 D20 -3.13645 0.00000 -0.00042 0.00048 0.00005 -3.13640 D21 -0.04989 0.00002 0.00007 0.00049 0.00056 -0.04934 D22 0.00019 -0.00001 0.00006 -0.00052 -0.00045 -0.00026 D23 3.13640 -0.00001 0.00040 -0.00075 -0.00035 3.13605 D24 -3.08662 -0.00003 -0.00044 -0.00053 -0.00097 -3.08759 D25 0.04960 -0.00003 -0.00011 -0.00077 -0.00087 0.04873 D26 0.48558 -0.00002 0.00051 -0.00179 -0.00127 0.48431 D27 2.70446 -0.00007 -0.00304 -0.00120 -0.00424 2.70022 D28 -2.71258 0.00000 0.00103 -0.00178 -0.00075 -2.71332 D29 -0.49370 -0.00005 -0.00252 -0.00119 -0.00371 -0.49741 D30 0.00048 0.00001 0.00009 0.00030 0.00039 0.00088 D31 -3.13900 0.00000 0.00008 -0.00001 0.00007 -3.13893 D32 -3.13573 0.00001 -0.00024 0.00053 0.00029 -3.13544 D33 0.00797 -0.00000 -0.00025 0.00022 -0.00003 0.00794 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007737 0.001800 NO RMS Displacement 0.001230 0.001200 NO Predicted change in Energy=-8.228613D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025315 -0.004789 -0.005983 2 8 0 -0.026149 -0.017645 1.408727 3 6 0 1.188040 -0.007868 2.049455 4 6 0 2.431284 0.026967 1.412657 5 6 0 3.606381 0.037630 2.170009 6 6 0 3.570968 0.013110 3.568609 7 6 0 2.312801 -0.022102 4.195986 8 6 0 1.142099 -0.031889 3.449649 9 1 0 0.171973 -0.056616 3.936657 10 1 0 2.255944 -0.046966 5.282224 11 7 0 4.755317 -0.042367 4.327237 12 1 0 5.556400 0.370583 3.863173 13 1 0 4.658970 0.340735 5.260836 14 1 0 4.566189 0.060145 1.658055 15 1 0 2.505210 0.048928 0.331089 16 1 0 -1.074261 -0.023124 -0.309052 17 1 0 0.449275 0.902825 -0.405183 18 1 0 0.485666 -0.884954 -0.421094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414768 0.000000 3 C 2.386852 1.372911 0.000000 4 C 2.836975 2.457842 1.397277 0.000000 5 C 4.233905 3.711858 2.421772 1.398052 0.000000 6 C 5.070628 4.195866 2.826060 2.438688 1.399263 7 C 4.808703 3.638616 2.423404 2.786282 2.404475 8 C 3.647599 2.351674 1.401153 2.411390 2.777589 9 H 3.947913 2.535981 2.143898 3.388518 3.863301 10 H 5.759432 4.495864 3.404812 3.874244 3.393630 11 N 6.452336 5.601851 4.232605 3.728366 2.445421 12 H 6.801971 6.110637 4.745036 3.986158 2.603889 13 H 7.057003 6.075979 4.741502 4.457524 3.279181 14 H 4.884172 4.599759 3.401427 2.149218 1.088041 15 H 2.553440 2.752002 2.165859 1.084314 2.143439 16 H 1.092005 2.012295 3.268148 3.905847 5.296966 17 H 1.099255 2.088914 2.720364 2.828432 4.165032 18 H 1.099140 2.088642 2.714078 2.824831 4.159788 6 7 8 9 10 6 C 0.000000 7 C 1.406352 0.000000 8 C 2.432197 1.388401 0.000000 9 H 3.419574 2.156754 1.085787 0.000000 10 H 2.160873 1.088009 2.144577 2.480641 0.000000 11 N 1.407578 2.446124 3.718281 4.599979 2.675610 12 H 2.038749 3.284190 4.451858 5.401848 3.616775 13 H 2.038313 2.601934 3.973365 4.695155 2.434194 14 H 2.154737 3.394939 3.865575 4.951241 4.299221 15 H 3.408615 3.870336 3.404412 4.295958 4.958333 16 H 6.051092 5.636272 4.363503 4.424959 6.507934 17 H 5.131041 5.049651 4.026590 4.455221 6.042579 18 H 5.122825 5.039877 4.017621 4.446857 6.030253 11 12 13 14 15 11 N 0.000000 12 H 1.013715 0.000000 13 H 1.013735 1.661245 0.000000 14 H 2.677836 2.437096 3.614881 0.000000 15 H 4.586994 4.678552 5.387601 2.451244 0.000000 16 H 7.448458 7.843987 8.001623 5.974204 3.636975 17 H 6.467703 6.677190 7.081048 4.681457 2.344803 18 H 6.441003 6.756010 7.155634 4.676188 2.348717 16 17 18 16 H 0.000000 17 H 1.785438 0.000000 18 H 1.785687 1.788221 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 3.204941 -0.496796 0.001908 2 8 0 2.287720 0.580334 0.009982 3 6 0 0.948065 0.280103 0.001592 4 6 0 0.415052 -1.011513 -0.001289 5 6 0 -0.970539 -1.197692 -0.006180 6 6 0 -1.850907 -0.110090 -0.009218 7 6 0 -1.300425 1.184046 -0.006513 8 6 0 0.074668 1.375732 -0.000684 9 1 0 0.496991 2.376010 0.003873 10 1 0 -1.961795 2.047931 -0.014023 11 7 0 -3.243855 -0.299578 -0.080417 12 1 0 -3.555447 -1.182872 0.307293 13 1 0 -3.779289 0.463184 0.318533 14 1 0 -1.368806 -2.210198 -0.013082 15 1 0 1.060427 -1.882839 0.002999 16 1 0 4.199840 -0.046627 0.002973 17 1 0 3.095855 -1.131876 0.892489 18 1 0 3.092309 -1.121080 -0.895695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8571759 0.9845794 0.8236812 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.3485034576 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= 153 RedAO= T EigKep= 4.19D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106814/Gau-595806.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000010 0.000002 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=71229476. 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) = -402.121436472 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0095 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 -0.000006997 0.000024627 -0.000001505 2 8 0.000047138 -0.000029841 -0.000012096 3 6 -0.000074328 0.000016243 0.000038030 4 6 0.000027616 -0.000008283 0.000010897 5 6 0.000009086 0.000030681 -0.000032244 6 6 -0.000020469 -0.000005116 0.000003534 7 6 0.000055110 -0.000013044 0.000040660 8 6 -0.000018926 0.000016136 -0.000084336 9 1 0.000012510 -0.000003449 0.000033860 10 1 -0.000015087 -0.000018945 -0.000003730 11 7 0.000028474 0.000025418 0.000079197 12 1 -0.000014190 -0.000036335 -0.000016112 13 1 0.000001509 0.000019436 -0.000026595 14 1 -0.000007755 -0.000006453 -0.000012014 15 1 0.000020502 -0.000005045 -0.000000255 16 1 -0.000010511 0.000002013 -0.000044484 17 1 -0.000013366 -0.000011333 0.000011484 18 1 -0.000020317 0.000003290 0.000015709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084336 RMS 0.000028422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061429 RMS 0.000020187 Search for a local minimum. Step number 6 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 5 6 DE= -1.20D-06 DEPred=-8.23D-07 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-03 DXNew= 8.4853D-01 2.1917D-02 Trust test= 1.45D+00 RLast= 7.31D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01073 0.01542 0.02013 0.02428 0.02634 Eigenvalues --- 0.02742 0.02804 0.02809 0.02828 0.02831 Eigenvalues --- 0.02849 0.02871 0.03550 0.10246 0.10641 Eigenvalues --- 0.15151 0.15870 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16051 0.16081 0.16878 0.22011 Eigenvalues --- 0.22511 0.23604 0.24639 0.24977 0.26192 Eigenvalues --- 0.31959 0.31977 0.32380 0.33243 0.33262 Eigenvalues --- 0.33426 0.34516 0.42716 0.44421 0.44831 Eigenvalues --- 0.46351 0.50139 0.50244 0.50906 0.54156 Eigenvalues --- 0.56246 0.57051 0.61382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-4.94325325D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76979 -0.78954 0.02273 -0.00298 Iteration 1 RMS(Cart)= 0.00097548 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67352 0.00002 -0.00016 0.00018 0.00002 2.67355 R2 2.06359 0.00002 0.00012 -0.00000 0.00012 2.06371 R3 2.07729 -0.00002 -0.00008 0.00001 -0.00007 2.07723 R4 2.07707 -0.00002 -0.00008 0.00002 -0.00006 2.07701 R5 2.59443 0.00002 -0.00012 0.00013 0.00001 2.59444 R6 2.64047 0.00005 -0.00017 0.00018 0.00002 2.64049 R7 2.64780 -0.00001 -0.00008 0.00007 -0.00002 2.64778 R8 2.64194 0.00000 -0.00009 0.00010 0.00002 2.64195 R9 2.04906 0.00000 0.00009 -0.00005 0.00005 2.04910 R10 2.64422 0.00003 -0.00027 0.00020 -0.00007 2.64415 R11 2.05610 -0.00000 -0.00002 0.00003 0.00001 2.05611 R12 2.65762 -0.00001 -0.00008 0.00003 -0.00005 2.65757 R13 2.65994 0.00003 0.00071 -0.00031 0.00040 2.66034 R14 2.62370 0.00005 -0.00023 0.00024 0.00001 2.62371 R15 2.05604 -0.00000 -0.00002 0.00002 0.00000 2.05604 R16 2.05184 0.00000 0.00008 -0.00003 0.00006 2.05190 R17 1.91564 -0.00002 0.00011 -0.00008 0.00003 1.91567 R18 1.91568 -0.00002 0.00011 -0.00008 0.00003 1.91571 A1 1.85126 0.00006 -0.00025 0.00062 0.00037 1.85163 A2 1.95077 -0.00001 0.00007 -0.00015 -0.00008 1.95069 A3 1.95051 -0.00002 0.00021 -0.00033 -0.00012 1.95039 A4 1.90476 -0.00002 -0.00042 0.00022 -0.00020 1.90456 A5 1.90530 -0.00002 -0.00042 0.00017 -0.00025 1.90505 A6 1.90002 0.00001 0.00074 -0.00047 0.00027 1.90029 A7 2.05566 0.00006 -0.00046 0.00064 0.00018 2.05584 A8 2.18265 0.00002 0.00012 0.00001 0.00013 2.18278 A9 2.02334 0.00002 0.00023 -0.00008 0.00014 2.02348 A10 2.07720 -0.00004 -0.00034 0.00007 -0.00027 2.07692 A11 2.09575 0.00002 0.00028 -0.00011 0.00018 2.09593 A12 2.11268 0.00001 0.00023 -0.00008 0.00016 2.11284 A13 2.07475 -0.00003 -0.00052 0.00019 -0.00033 2.07442 A14 2.11771 0.00000 -0.00009 0.00008 -0.00001 2.11771 A15 2.07913 -0.00002 -0.00018 0.00002 -0.00017 2.07897 A16 2.08632 0.00001 0.00028 -0.00010 0.00018 2.08650 A17 2.05892 -0.00001 -0.00004 -0.00003 -0.00007 2.05886 A18 2.11542 0.00002 0.00021 -0.00003 0.00018 2.11560 A19 2.10753 -0.00001 -0.00015 0.00004 -0.00011 2.10742 A20 2.11149 0.00000 0.00001 -0.00000 0.00001 2.11150 A21 2.08599 0.00001 0.00014 -0.00002 0.00012 2.08610 A22 2.08570 -0.00002 -0.00015 0.00003 -0.00012 2.08558 A23 2.10530 0.00002 0.00018 -0.00002 0.00017 2.10547 A24 2.06907 0.00002 0.00028 -0.00004 0.00024 2.06931 A25 2.10881 -0.00005 -0.00046 0.00005 -0.00040 2.10841 A26 1.98465 -0.00002 -0.00074 0.00027 -0.00047 1.98417 A27 1.98394 -0.00001 -0.00066 0.00029 -0.00037 1.98357 A28 1.92065 0.00001 -0.00052 0.00026 -0.00026 1.92038 D1 3.13434 0.00000 0.00065 0.00022 0.00086 3.13520 D2 -1.07470 0.00001 0.00003 0.00078 0.00080 -1.07390 D3 1.05968 0.00000 0.00119 -0.00019 0.00100 1.06069 D4 0.01144 -0.00001 -0.00121 -0.00006 -0.00127 0.01017 D5 -3.13309 -0.00001 -0.00088 -0.00021 -0.00109 -3.13417 D6 3.13842 -0.00000 0.00013 -0.00021 -0.00008 3.13834 D7 -0.00016 -0.00000 0.00021 -0.00022 -0.00001 -0.00017 D8 -0.00015 -0.00001 -0.00021 -0.00006 -0.00027 -0.00042 D9 -3.13874 -0.00000 -0.00013 -0.00007 -0.00020 -3.13894 D10 -3.13950 0.00000 -0.00031 0.00019 -0.00012 -3.13963 D11 0.00034 0.00000 -0.00007 0.00018 0.00012 0.00046 D12 -0.00066 0.00000 -0.00000 0.00005 0.00005 -0.00061 D13 3.13919 0.00001 0.00024 0.00004 0.00029 3.13948 D14 0.00077 0.00000 0.00014 0.00003 0.00017 0.00094 D15 3.13664 0.00000 0.00021 -0.00008 0.00013 3.13676 D16 3.13942 0.00000 0.00006 0.00004 0.00010 3.13952 D17 -0.00790 0.00000 0.00013 -0.00007 0.00006 -0.00784 D18 -0.00056 0.00000 0.00014 0.00001 0.00015 -0.00041 D19 3.08651 0.00000 0.00054 -0.00026 0.00028 3.08679 D20 -3.13640 0.00001 0.00008 0.00012 0.00020 -3.13621 D21 -0.04934 0.00001 0.00047 -0.00014 0.00033 -0.04901 D22 -0.00026 -0.00001 -0.00036 -0.00001 -0.00037 -0.00064 D23 3.13605 -0.00001 -0.00031 -0.00018 -0.00049 3.13556 D24 -3.08759 -0.00001 -0.00076 0.00025 -0.00051 -3.08810 D25 0.04873 -0.00001 -0.00071 0.00008 -0.00063 0.04810 D26 0.48431 -0.00003 -0.00107 -0.00090 -0.00197 0.48233 D27 2.70022 -0.00003 -0.00303 -0.00005 -0.00308 2.69714 D28 -2.71332 -0.00003 -0.00067 -0.00117 -0.00184 -2.71516 D29 -0.49741 -0.00003 -0.00262 -0.00033 -0.00295 -0.50036 D30 0.00088 0.00000 0.00029 -0.00002 0.00028 0.00115 D31 -3.13893 0.00000 0.00004 -0.00001 0.00003 -3.13890 D32 -3.13544 0.00001 0.00024 0.00015 0.00039 -3.13505 D33 0.00794 0.00000 -0.00001 0.00016 0.00015 0.00809 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006202 0.001800 NO RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-2.469709D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025483 -0.004268 -0.006124 2 8 0 -0.026148 -0.018342 1.408587 3 6 0 1.187998 -0.008405 2.049409 4 6 0 2.431384 0.026256 1.412857 5 6 0 3.606461 0.037211 2.170251 6 6 0 3.570994 0.012953 3.568817 7 6 0 2.312790 -0.022481 4.196050 8 6 0 1.142155 -0.032289 3.449600 9 1 0 0.172155 -0.057160 3.936918 10 1 0 2.255702 -0.047618 5.282271 11 7 0 4.755372 -0.041903 4.327838 12 1 0 5.556537 0.369761 3.862740 13 1 0 4.659049 0.344017 5.260296 14 1 0 4.566202 0.059705 1.658159 15 1 0 2.505704 0.047930 0.331286 16 1 0 -1.074420 -0.022050 -0.309480 17 1 0 0.449253 0.903590 -0.404502 18 1 0 0.485090 -0.884303 -0.421922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414781 0.000000 3 C 2.387000 1.372917 0.000000 4 C 2.837363 2.457940 1.397286 0.000000 5 C 4.234305 3.712016 2.421909 1.398060 0.000000 6 C 5.071010 4.196069 2.826256 2.438658 1.399226 7 C 4.808962 3.638763 2.423514 2.786145 2.404373 8 C 3.647765 2.351778 1.401145 2.411196 2.777476 9 H 3.948346 2.536393 2.144062 3.388504 3.863221 10 H 5.759583 4.495901 3.404838 3.874105 3.393585 11 N 6.453000 5.602277 4.233027 3.728630 2.445698 12 H 6.801981 6.110635 4.745030 3.985789 2.603442 13 H 7.057005 6.076021 4.741539 4.457158 3.278789 14 H 4.884413 4.599788 3.401467 2.149125 1.088047 15 H 2.554110 2.752316 2.165980 1.084338 2.143262 16 H 1.092068 2.012621 3.268499 3.906333 5.297473 17 H 1.099220 2.088841 2.720140 2.828666 4.165084 18 H 1.099106 2.088544 2.714545 2.825524 4.160709 6 7 8 9 10 6 C 0.000000 7 C 1.406326 0.000000 8 C 2.432184 1.388406 0.000000 9 H 3.419433 2.156542 1.085816 0.000000 10 H 2.160923 1.088011 2.144506 2.480168 0.000000 11 N 1.407790 2.446211 3.718431 4.599884 2.675691 12 H 2.038648 3.284333 4.451865 5.401790 3.617290 13 H 2.038276 2.602282 3.973509 4.695156 2.435146 14 H 2.154817 3.394923 3.865465 4.951166 4.299315 15 H 3.408471 3.870216 3.404348 4.296170 4.958214 16 H 6.051635 5.636754 4.363943 4.425729 6.508306 17 H 5.130864 5.049303 4.026176 4.455082 6.042139 18 H 5.123852 5.040723 4.018252 4.447649 6.030997 11 12 13 14 15 11 N 0.000000 12 H 1.013731 0.000000 13 H 1.013751 1.661118 0.000000 14 H 2.678301 2.436611 3.614533 0.000000 15 H 4.587102 4.677855 5.386994 2.450792 0.000000 16 H 7.449268 7.844140 8.001818 5.974521 3.637687 17 H 6.467740 6.676727 7.079933 4.681451 2.345747 18 H 6.442450 6.756521 7.156696 4.676896 2.349311 16 17 18 16 H 0.000000 17 H 1.785334 0.000000 18 H 1.785553 1.788337 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 3.205228 -0.496754 0.002721 2 8 0 2.287848 0.580266 0.009607 3 6 0 0.948175 0.280085 0.001303 4 6 0 0.414942 -1.011450 -0.001860 5 6 0 -0.970657 -1.197640 -0.006531 6 6 0 -1.851002 -0.110065 -0.009269 7 6 0 -1.300442 1.184009 -0.006678 8 6 0 0.074667 1.375615 -0.000802 9 1 0 0.496658 2.376064 0.003697 10 1 0 -1.961652 2.048016 -0.014425 11 7 0 -3.244222 -0.299333 -0.079914 12 1 0 -3.555181 -1.183471 0.306422 13 1 0 -3.779000 0.462427 0.321864 14 1 0 -1.368749 -2.210220 -0.013537 15 1 0 1.060051 -1.883004 0.002100 16 1 0 4.200286 -0.046789 0.004406 17 1 0 3.095480 -1.131373 0.893507 18 1 0 3.093410 -1.121243 -0.894800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8576366 0.9844325 0.8235936 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.3365283226 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= 153 RedAO= T EigKep= 4.19D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106814/Gau-595806.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000003 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=71229476. 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) = -402.121436791 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0095 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 -0.000019521 0.000013617 -0.000003530 2 8 0.000016423 -0.000015985 0.000012755 3 6 -0.000035448 0.000008808 0.000019911 4 6 0.000032885 -0.000005487 -0.000053199 5 6 0.000003112 0.000020399 -0.000038616 6 6 0.000066607 -0.000000966 0.000074518 7 6 0.000042341 -0.000012732 0.000032011 8 6 -0.000069346 0.000001893 -0.000019416 9 1 0.000012689 0.000000140 -0.000003565 10 1 -0.000002678 -0.000006856 -0.000008121 11 7 -0.000068432 0.000041478 -0.000005242 12 1 -0.000006997 -0.000038398 -0.000007749 13 1 0.000006828 0.000002665 -0.000017262 14 1 -0.000004207 -0.000000049 0.000002588 15 1 -0.000011452 -0.000004247 0.000006379 16 1 0.000011802 0.000001307 0.000015886 17 1 0.000015058 -0.000010640 -0.000002429 18 1 0.000010336 0.000005055 -0.000004916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074518 RMS 0.000026100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074217 RMS 0.000015891 Search for a local minimum. Step number 7 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 5 6 7 DE= -3.19D-07 DEPred=-2.47D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00599 0.01529 0.02010 0.02347 0.02625 Eigenvalues --- 0.02690 0.02805 0.02812 0.02827 0.02832 Eigenvalues --- 0.02850 0.02869 0.03634 0.10603 0.10709 Eigenvalues --- 0.15327 0.15935 0.16000 0.16000 0.16002 Eigenvalues --- 0.16044 0.16074 0.16139 0.17993 0.22034 Eigenvalues --- 0.23380 0.23673 0.24716 0.25126 0.27862 Eigenvalues --- 0.31967 0.32188 0.32694 0.33248 0.33287 Eigenvalues --- 0.33434 0.34209 0.43285 0.44242 0.44425 Eigenvalues --- 0.48340 0.50222 0.50812 0.52417 0.54445 Eigenvalues --- 0.56246 0.57272 0.58220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-2.42673203D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.00509 -1.06355 0.05846 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00090058 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67355 -0.00001 0.00004 -0.00007 -0.00004 2.67351 R2 2.06371 -0.00002 0.00011 -0.00011 -0.00000 2.06371 R3 2.07723 -0.00000 -0.00006 0.00002 -0.00004 2.07718 R4 2.07701 0.00000 -0.00006 0.00003 -0.00002 2.07699 R5 2.59444 -0.00004 0.00002 -0.00014 -0.00012 2.59432 R6 2.64049 0.00003 0.00003 0.00003 0.00006 2.64055 R7 2.64778 -0.00000 -0.00001 -0.00002 -0.00003 2.64775 R8 2.64195 0.00000 0.00002 -0.00002 0.00000 2.64195 R9 2.04910 -0.00001 0.00004 -0.00003 0.00001 2.04911 R10 2.64415 0.00005 -0.00005 0.00010 0.00005 2.64421 R11 2.05611 -0.00000 0.00001 -0.00003 -0.00001 2.05610 R12 2.65757 0.00000 -0.00004 0.00003 -0.00002 2.65755 R13 2.66034 -0.00007 0.00034 -0.00029 0.00005 2.66039 R14 2.62371 0.00004 0.00003 0.00005 0.00008 2.62378 R15 2.05604 -0.00001 0.00000 -0.00003 -0.00003 2.05601 R16 2.05190 -0.00001 0.00005 -0.00006 -0.00001 2.05188 R17 1.91567 -0.00002 0.00002 -0.00005 -0.00002 1.91565 R18 1.91571 -0.00002 0.00002 -0.00004 -0.00002 1.91569 A1 1.85163 -0.00001 0.00039 -0.00039 -0.00000 1.85163 A2 1.95069 0.00000 -0.00009 0.00009 -0.00000 1.95069 A3 1.95039 0.00000 -0.00014 0.00015 0.00001 1.95040 A4 1.90456 0.00001 -0.00017 0.00016 -0.00001 1.90455 A5 1.90505 0.00001 -0.00022 0.00016 -0.00006 1.90499 A6 1.90029 -0.00002 0.00021 -0.00016 0.00005 1.90034 A7 2.05584 -0.00003 0.00022 -0.00041 -0.00019 2.05565 A8 2.18278 -0.00003 0.00012 -0.00020 -0.00008 2.18270 A9 2.02348 0.00000 0.00013 -0.00001 0.00011 2.02360 A10 2.07692 0.00002 -0.00025 0.00022 -0.00003 2.07689 A11 2.09593 -0.00001 0.00016 -0.00013 0.00003 2.09595 A12 2.11284 -0.00000 0.00014 -0.00010 0.00004 2.11288 A13 2.07442 0.00002 -0.00029 0.00023 -0.00007 2.07435 A14 2.11771 0.00000 -0.00000 -0.00001 -0.00001 2.11770 A15 2.07897 0.00000 -0.00016 0.00006 -0.00009 2.07887 A16 2.08650 -0.00000 0.00016 -0.00006 0.00010 2.08660 A17 2.05886 0.00000 -0.00007 0.00006 -0.00001 2.05885 A18 2.11560 0.00000 0.00017 -0.00007 0.00010 2.11570 A19 2.10742 -0.00000 -0.00009 0.00000 -0.00009 2.10733 A20 2.11150 -0.00000 0.00001 -0.00000 0.00000 2.11150 A21 2.08610 0.00000 0.00011 -0.00002 0.00009 2.08619 A22 2.08558 -0.00000 -0.00012 0.00002 -0.00010 2.08548 A23 2.10547 -0.00001 0.00015 -0.00013 0.00002 2.10548 A24 2.06931 0.00001 0.00022 -0.00003 0.00019 2.06950 A25 2.10841 0.00000 -0.00037 0.00016 -0.00021 2.10820 A26 1.98417 0.00000 -0.00041 0.00022 -0.00019 1.98399 A27 1.98357 0.00001 -0.00032 0.00025 -0.00006 1.98351 A28 1.92038 0.00001 -0.00022 0.00023 0.00001 1.92039 D1 3.13520 0.00000 0.00082 0.00005 0.00087 3.13607 D2 -1.07390 0.00001 0.00080 0.00006 0.00086 -1.07304 D3 1.06069 -0.00000 0.00092 0.00001 0.00093 1.06162 D4 0.01017 -0.00001 -0.00118 0.00004 -0.00114 0.00902 D5 -3.13417 -0.00001 -0.00102 0.00002 -0.00100 -3.13517 D6 3.13834 -0.00000 -0.00009 -0.00003 -0.00012 3.13822 D7 -0.00017 -0.00000 -0.00003 -0.00004 -0.00007 -0.00024 D8 -0.00042 -0.00000 -0.00026 -0.00001 -0.00027 -0.00069 D9 -3.13894 -0.00000 -0.00019 -0.00002 -0.00022 -3.13915 D10 -3.13963 0.00000 -0.00010 0.00002 -0.00007 -3.13970 D11 0.00046 0.00000 0.00012 -0.00002 0.00011 0.00057 D12 -0.00061 0.00000 0.00005 0.00001 0.00006 -0.00055 D13 3.13948 0.00000 0.00027 -0.00003 0.00024 3.13972 D14 0.00094 0.00000 0.00016 0.00004 0.00020 0.00114 D15 3.13676 0.00000 0.00011 -0.00000 0.00011 3.13687 D16 3.13952 0.00000 0.00010 0.00005 0.00015 3.13967 D17 -0.00784 0.00000 0.00005 0.00001 0.00006 -0.00778 D18 -0.00041 -0.00000 0.00014 -0.00007 0.00007 -0.00033 D19 3.08679 -0.00000 0.00024 -0.00020 0.00004 3.08683 D20 -3.13621 0.00000 0.00019 -0.00003 0.00017 -3.13604 D21 -0.04901 -0.00000 0.00029 -0.00016 0.00014 -0.04887 D22 -0.00064 -0.00000 -0.00035 0.00006 -0.00028 -0.00092 D23 3.13556 -0.00000 -0.00047 0.00004 -0.00044 3.13512 D24 -3.08810 0.00000 -0.00046 0.00020 -0.00026 -3.08836 D25 0.04810 -0.00000 -0.00058 0.00017 -0.00041 0.04769 D26 0.48233 -0.00003 -0.00191 -0.00053 -0.00244 0.47989 D27 2.69714 -0.00001 -0.00285 0.00021 -0.00265 2.69449 D28 -2.71516 -0.00003 -0.00181 -0.00067 -0.00247 -2.71764 D29 -0.50036 -0.00001 -0.00275 0.00007 -0.00268 -0.50304 D30 0.00115 0.00000 0.00026 -0.00004 0.00022 0.00137 D31 -3.13890 0.00000 0.00003 0.00000 0.00003 -3.13887 D32 -3.13505 0.00000 0.00038 -0.00001 0.00037 -3.13468 D33 0.00809 0.00000 0.00015 0.00003 0.00018 0.00827 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005380 0.001800 NO RMS Displacement 0.000900 0.001200 YES Predicted change in Energy=-1.208804D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025174 -0.003865 -0.006082 2 8 0 -0.026223 -0.019061 1.408598 3 6 0 1.187805 -0.008903 2.049510 4 6 0 2.431226 0.025700 1.412956 5 6 0 3.606309 0.037047 2.170337 6 6 0 3.570848 0.013005 3.568936 7 6 0 2.312658 -0.022711 4.196158 8 6 0 1.141989 -0.032659 3.449688 9 1 0 0.172102 -0.057719 3.937205 10 1 0 2.255476 -0.048103 5.282352 11 7 0 4.755190 -0.041406 4.328099 12 1 0 5.556668 0.368423 3.861947 13 1 0 4.659258 0.346864 5.259610 14 1 0 4.565987 0.059592 1.658146 15 1 0 2.505604 0.047076 0.331379 16 1 0 -1.074034 -0.021118 -0.309732 17 1 0 0.449896 0.904167 -0.403603 18 1 0 0.485207 -0.883726 -0.422451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414762 0.000000 3 C 2.386797 1.372856 0.000000 4 C 2.836978 2.457860 1.397317 0.000000 5 C 4.233927 3.711964 2.421956 1.398061 0.000000 6 C 5.070741 4.196070 2.826311 2.438677 1.399255 7 C 4.808808 3.638800 2.423548 2.786147 2.404382 8 C 3.647663 2.351798 1.401129 2.411186 2.777494 9 H 3.948586 2.536667 2.144161 3.388574 3.863234 10 H 5.759415 4.495883 3.404810 3.874089 3.393618 11 N 6.452784 5.602311 4.233115 3.728722 2.445817 12 H 6.801265 6.110461 4.744920 3.985399 2.602932 13 H 7.056517 6.076012 4.741551 4.456907 3.278460 14 H 4.883896 4.599657 3.401466 2.149062 1.088039 15 H 2.553687 2.752258 2.166034 1.084342 2.143226 16 H 1.092066 2.012603 3.268346 3.905982 5.297144 17 H 1.099198 2.088807 2.719553 2.827943 4.164133 18 H 1.099094 2.088528 2.714691 2.825378 4.160726 6 7 8 9 10 6 C 0.000000 7 C 1.406316 0.000000 8 C 2.432214 1.388446 0.000000 9 H 3.419372 2.156447 1.085809 0.000000 10 H 2.160957 1.087995 2.144469 2.479912 0.000000 11 N 1.407819 2.446164 3.718455 4.599757 2.675671 12 H 2.038543 3.284552 4.451990 5.401927 3.617861 13 H 2.038254 2.602700 3.973794 4.695425 2.436121 14 H 2.154899 3.394962 3.865475 4.951171 4.299410 15 H 3.408471 3.870221 3.404359 4.296300 4.958201 16 H 6.051459 5.636730 4.363958 4.426135 6.508285 17 H 5.129871 5.048444 4.025480 4.454774 6.041277 18 H 5.124107 5.041078 4.018599 4.448249 6.031326 11 12 13 14 15 11 N 0.000000 12 H 1.013718 0.000000 13 H 1.013740 1.661106 0.000000 14 H 2.678553 2.435891 3.614107 0.000000 15 H 4.587181 4.677303 5.386609 2.450641 0.000000 16 H 7.449144 7.843523 8.001476 5.974018 3.637236 17 H 6.466736 6.675407 7.078227 4.680419 2.345366 18 H 6.442824 6.756009 7.157015 4.676697 2.348756 16 17 18 16 H 0.000000 17 H 1.785309 0.000000 18 H 1.785506 1.788341 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 3.204972 -0.496926 0.003413 2 8 0 2.287874 0.580316 0.009222 3 6 0 0.948242 0.280226 0.001029 4 6 0 0.415029 -1.011349 -0.002344 5 6 0 -0.970561 -1.197612 -0.006728 6 6 0 -1.850973 -0.110054 -0.009211 7 6 0 -1.300460 1.184031 -0.006751 8 6 0 0.074681 1.375695 -0.000907 9 1 0 0.496424 2.376242 0.003520 10 1 0 -1.961610 2.048062 -0.014716 11 7 0 -3.244250 -0.299245 -0.079514 12 1 0 -3.554742 -1.184385 0.304864 13 1 0 -3.778782 0.461424 0.324622 14 1 0 -1.368505 -2.210242 -0.013801 15 1 0 1.060131 -1.882916 0.001282 16 1 0 4.200141 -0.047214 0.005725 17 1 0 3.094376 -1.131198 0.894315 18 1 0 3.093749 -1.121653 -0.894001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8573662 0.9844856 0.8236230 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.3401552874 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= 153 RedAO= T EigKep= 4.19D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106814/Gau-595806.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000002 0.000004 -0.000003 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=71229476. 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) = -402.121436964 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0095 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 -0.000061599 0.000004107 -0.000017319 2 8 -0.000002252 -0.000007332 0.000001465 3 6 0.000019510 0.000003261 0.000023983 4 6 0.000028446 -0.000002768 -0.000042088 5 6 -0.000013139 0.000009574 -0.000013725 6 6 0.000078010 -0.000005433 0.000060249 7 6 0.000007930 -0.000011699 0.000000068 8 6 -0.000032483 -0.000002705 0.000022425 9 1 -0.000000931 0.000002393 -0.000019953 10 1 0.000008721 0.000002851 0.000000082 11 7 -0.000089612 0.000032358 -0.000034584 12 1 0.000006152 -0.000025905 -0.000001788 13 1 0.000011379 -0.000001285 -0.000001956 14 1 0.000006406 0.000005309 0.000008814 15 1 -0.000015161 -0.000001587 0.000013213 16 1 0.000008671 0.000000271 0.000014907 17 1 0.000021682 -0.000002893 -0.000005677 18 1 0.000018271 0.000001484 -0.000008117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089612 RMS 0.000024744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081475 RMS 0.000014569 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -1.73D-07 DEPred=-1.21D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 5.68D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00361 0.01524 0.02000 0.02319 0.02622 Eigenvalues --- 0.02660 0.02806 0.02814 0.02827 0.02833 Eigenvalues --- 0.02849 0.02859 0.03466 0.10455 0.10641 Eigenvalues --- 0.15657 0.15965 0.15998 0.16000 0.16019 Eigenvalues --- 0.16021 0.16079 0.16424 0.19544 0.22038 Eigenvalues --- 0.23563 0.24157 0.24779 0.25135 0.29999 Eigenvalues --- 0.31969 0.32179 0.32804 0.33244 0.33275 Eigenvalues --- 0.33624 0.35114 0.41558 0.43949 0.44422 Eigenvalues --- 0.47222 0.50265 0.50465 0.52922 0.54908 Eigenvalues --- 0.56252 0.57292 0.61644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.64786324D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.91021 -0.91021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00074318 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67351 0.00002 -0.00003 0.00005 0.00001 2.67353 R2 2.06371 -0.00001 -0.00000 -0.00002 -0.00002 2.06368 R3 2.07718 0.00001 -0.00004 0.00002 -0.00002 2.07717 R4 2.07699 0.00001 -0.00002 0.00002 -0.00000 2.07698 R5 2.59432 0.00002 -0.00011 0.00011 -0.00000 2.59432 R6 2.64055 0.00002 0.00005 0.00004 0.00009 2.64063 R7 2.64775 0.00000 -0.00003 0.00001 -0.00001 2.64774 R8 2.64195 0.00001 0.00000 0.00000 0.00000 2.64195 R9 2.04911 -0.00001 0.00001 -0.00005 -0.00005 2.04906 R10 2.64421 0.00002 0.00005 0.00003 0.00008 2.64429 R11 2.05610 0.00000 -0.00001 0.00000 -0.00001 2.05608 R12 2.65755 0.00000 -0.00002 0.00001 -0.00001 2.65755 R13 2.66039 -0.00008 0.00005 -0.00016 -0.00012 2.66028 R14 2.62378 0.00002 0.00007 0.00001 0.00008 2.62386 R15 2.05601 -0.00000 -0.00003 -0.00000 -0.00003 2.05599 R16 2.05188 -0.00001 -0.00001 -0.00002 -0.00003 2.05185 R17 1.91565 -0.00000 -0.00002 -0.00001 -0.00003 1.91562 R18 1.91569 -0.00000 -0.00002 -0.00001 -0.00003 1.91566 A1 1.85163 -0.00001 -0.00000 -0.00000 -0.00000 1.85162 A2 1.95069 0.00000 -0.00000 -0.00001 -0.00001 1.95068 A3 1.95040 0.00000 0.00001 0.00001 0.00002 1.95043 A4 1.90455 0.00001 -0.00001 0.00006 0.00006 1.90461 A5 1.90499 0.00001 -0.00005 0.00006 0.00001 1.90501 A6 1.90034 -0.00002 0.00005 -0.00012 -0.00007 1.90026 A7 2.05565 0.00004 -0.00017 0.00031 0.00014 2.05579 A8 2.18270 0.00001 -0.00007 0.00010 0.00003 2.18273 A9 2.02360 -0.00002 0.00010 -0.00013 -0.00003 2.02357 A10 2.07689 0.00002 -0.00003 0.00003 -0.00000 2.07689 A11 2.09595 -0.00002 0.00003 -0.00004 -0.00001 2.09594 A12 2.11288 -0.00001 0.00003 -0.00004 -0.00001 2.11287 A13 2.07435 0.00002 -0.00006 0.00008 0.00002 2.07437 A14 2.11770 0.00000 -0.00001 0.00002 0.00002 2.11771 A15 2.07887 0.00001 -0.00008 0.00007 -0.00001 2.07886 A16 2.08660 -0.00001 0.00009 -0.00010 -0.00000 2.08660 A17 2.05885 0.00000 -0.00001 -0.00001 -0.00002 2.05883 A18 2.11570 -0.00000 0.00009 -0.00001 0.00008 2.11579 A19 2.10733 -0.00000 -0.00008 0.00002 -0.00007 2.10727 A20 2.11150 -0.00000 0.00000 0.00000 0.00001 2.11151 A21 2.08619 -0.00001 0.00008 -0.00007 0.00001 2.08621 A22 2.08548 0.00001 -0.00009 0.00006 -0.00002 2.08546 A23 2.10548 -0.00001 0.00002 -0.00001 0.00001 2.10549 A24 2.06950 -0.00001 0.00017 -0.00012 0.00005 2.06955 A25 2.10820 0.00002 -0.00019 0.00013 -0.00006 2.10815 A26 1.98399 0.00001 -0.00017 0.00022 0.00004 1.98403 A27 1.98351 0.00002 -0.00006 0.00023 0.00018 1.98369 A28 1.92039 -0.00000 0.00001 0.00014 0.00015 1.92054 D1 3.13607 0.00000 0.00079 -0.00003 0.00077 3.13684 D2 -1.07304 0.00001 0.00078 0.00004 0.00083 -1.07222 D3 1.06162 -0.00001 0.00085 -0.00011 0.00074 1.06236 D4 0.00902 -0.00000 -0.00104 0.00011 -0.00093 0.00810 D5 -3.13517 -0.00000 -0.00091 0.00007 -0.00084 -3.13601 D6 3.13822 -0.00000 -0.00011 0.00001 -0.00010 3.13812 D7 -0.00024 -0.00000 -0.00006 0.00002 -0.00004 -0.00028 D8 -0.00069 0.00000 -0.00024 0.00006 -0.00019 -0.00088 D9 -3.13915 0.00000 -0.00020 0.00006 -0.00013 -3.13929 D10 -3.13970 -0.00000 -0.00007 -0.00001 -0.00008 -3.13978 D11 0.00057 -0.00000 0.00010 -0.00005 0.00005 0.00062 D12 -0.00055 -0.00000 0.00006 -0.00006 0.00000 -0.00055 D13 3.13972 -0.00000 0.00022 -0.00009 0.00013 3.13985 D14 0.00114 0.00000 0.00018 0.00002 0.00021 0.00135 D15 3.13687 0.00000 0.00010 0.00004 0.00014 3.13701 D16 3.13967 0.00000 0.00014 0.00001 0.00015 3.13982 D17 -0.00778 0.00000 0.00005 0.00003 0.00008 -0.00770 D18 -0.00033 -0.00000 0.00007 -0.00010 -0.00003 -0.00036 D19 3.08683 -0.00001 0.00004 -0.00014 -0.00010 3.08674 D20 -3.13604 -0.00000 0.00015 -0.00012 0.00004 -3.13600 D21 -0.04887 -0.00001 0.00013 -0.00016 -0.00003 -0.04890 D22 -0.00092 0.00000 -0.00026 0.00010 -0.00016 -0.00108 D23 3.13512 0.00000 -0.00040 0.00014 -0.00026 3.13487 D24 -3.08836 0.00000 -0.00024 0.00014 -0.00010 -3.08846 D25 0.04769 0.00000 -0.00037 0.00018 -0.00019 0.04749 D26 0.47989 -0.00002 -0.00223 -0.00037 -0.00259 0.47729 D27 2.69449 0.00000 -0.00241 0.00021 -0.00219 2.69230 D28 -2.71764 -0.00002 -0.00225 -0.00041 -0.00266 -2.72030 D29 -0.50304 -0.00000 -0.00244 0.00017 -0.00226 -0.50530 D30 0.00137 0.00000 0.00020 -0.00002 0.00018 0.00155 D31 -3.13887 0.00000 0.00003 0.00002 0.00004 -3.13882 D32 -3.13468 0.00000 0.00034 -0.00006 0.00027 -3.13440 D33 0.00827 0.00000 0.00017 -0.00002 0.00014 0.00841 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004304 0.001800 NO RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-8.239489D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025260 -0.003622 -0.006150 2 8 0 -0.026164 -0.019730 1.408528 3 6 0 1.187832 -0.009310 2.049496 4 6 0 2.431340 0.025336 1.413013 5 6 0 3.606352 0.037077 2.170502 6 6 0 3.570791 0.013147 3.569143 7 6 0 2.312556 -0.022825 4.196251 8 6 0 1.141913 -0.032939 3.449666 9 1 0 0.172033 -0.058155 3.937152 10 1 0 2.255270 -0.048379 5.282422 11 7 0 4.754974 -0.040981 4.328461 12 1 0 5.556987 0.366793 3.861468 13 1 0 4.659543 0.349141 5.259232 14 1 0 4.566060 0.059782 1.658387 15 1 0 2.505792 0.046494 0.331462 16 1 0 -1.074144 -0.020462 -0.309693 17 1 0 0.450008 0.904535 -0.403123 18 1 0 0.484911 -0.883298 -0.423164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414770 0.000000 3 C 2.386903 1.372856 0.000000 4 C 2.837208 2.457921 1.397364 0.000000 5 C 4.234156 3.712007 2.421989 1.398062 0.000000 6 C 5.070955 4.196120 2.826363 2.438727 1.399298 7 C 4.808942 3.638821 2.423581 2.786188 2.404403 8 C 3.647714 2.351770 1.401122 2.411219 2.777521 9 H 3.948611 2.536670 2.144173 3.388616 3.863246 10 H 5.759498 4.495866 3.404814 3.874114 3.393637 11 N 6.452975 5.602297 4.233106 3.728741 2.445857 12 H 6.801262 6.110474 4.744915 3.985121 2.602510 13 H 7.056633 6.076169 4.741695 4.456808 3.278239 14 H 4.884150 4.599703 3.401494 2.149051 1.088033 15 H 2.553961 2.752318 2.166051 1.084317 2.143219 16 H 1.092053 2.012597 3.268399 3.906179 5.297331 17 H 1.099189 2.088800 2.719345 2.827900 4.163956 18 H 1.099092 2.088550 2.715143 2.825907 4.161440 6 7 8 9 10 6 C 0.000000 7 C 1.406313 0.000000 8 C 2.432252 1.388487 0.000000 9 H 3.419367 2.156437 1.085792 0.000000 10 H 2.160950 1.087980 2.144480 2.479863 0.000000 11 N 1.407758 2.446061 3.718408 4.599649 2.675559 12 H 2.038503 3.284847 4.452219 5.402226 3.618400 13 H 2.038301 2.603197 3.974196 4.695906 2.437024 14 H 2.154929 3.394975 3.865496 4.951176 4.299427 15 H 3.408506 3.870238 3.404361 4.296322 4.958202 16 H 6.051605 5.636779 4.363926 4.426067 6.508266 17 H 5.129596 5.048101 4.025119 4.454440 6.040897 18 H 5.124918 5.041795 4.019151 4.448720 6.031995 11 12 13 14 15 11 N 0.000000 12 H 1.013700 0.000000 13 H 1.013725 1.661163 0.000000 14 H 2.678644 2.435109 3.613661 0.000000 15 H 4.587208 4.676893 5.386386 2.450635 0.000000 16 H 7.449262 7.843498 8.001543 5.974251 3.637514 17 H 6.466423 6.675114 7.077493 4.680311 2.345655 18 H 6.443669 6.756238 7.157938 4.677396 2.349028 16 17 18 16 H 0.000000 17 H 1.785326 0.000000 18 H 1.785501 1.788285 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 3.205115 -0.496880 0.003929 2 8 0 2.287877 0.580258 0.008855 3 6 0 0.948242 0.280181 0.000802 4 6 0 0.414961 -1.011417 -0.002683 5 6 0 -0.970641 -1.197609 -0.006787 6 6 0 -1.851043 -0.109987 -0.009119 7 6 0 -1.300464 1.184066 -0.006759 8 6 0 0.074727 1.375676 -0.000968 9 1 0 0.496450 2.376213 0.003424 10 1 0 -1.961547 2.048129 -0.014853 11 7 0 -3.244289 -0.299006 -0.079252 12 1 0 -3.554624 -1.185124 0.302945 13 1 0 -3.778792 0.460672 0.326746 14 1 0 -1.368623 -2.210218 -0.013820 15 1 0 1.060022 -1.882984 0.000690 16 1 0 4.200214 -0.047047 0.006769 17 1 0 3.093970 -1.130951 0.894893 18 1 0 3.094555 -1.121889 -0.893369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8574210 0.9844457 0.8235954 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.3360966714 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= 153 RedAO= T EigKep= 4.19D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106814/Gau-595806.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000003 0.000003 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=71229476. 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) = -402.121437070 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0095 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 -0.000033640 -0.000000847 -0.000004107 2 8 -0.000012426 -0.000001294 0.000000709 3 6 0.000047012 -0.000000287 -0.000000779 4 6 -0.000008138 -0.000001373 -0.000006033 5 6 -0.000022502 0.000000595 0.000015335 6 6 0.000052983 -0.000007878 0.000016500 7 6 -0.000024698 -0.000008296 -0.000024590 8 6 0.000014401 -0.000003016 0.000041700 9 1 -0.000012748 0.000002882 -0.000019476 10 1 0.000011365 0.000007752 0.000007856 11 7 -0.000066998 0.000013283 -0.000033733 12 1 0.000010747 -0.000009727 0.000001406 13 1 0.000009214 -0.000000797 0.000006138 14 1 0.000011816 0.000007348 0.000005385 15 1 -0.000015260 0.000001144 -0.000005707 16 1 0.000002528 -0.000000506 0.000011985 17 1 0.000018529 0.000005901 -0.000006078 18 1 0.000017813 -0.000004884 -0.000006511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066998 RMS 0.000018817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053766 RMS 0.000011122 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -1.05D-07 DEPred=-8.24D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.27D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00312 0.01520 0.01981 0.02330 0.02642 Eigenvalues --- 0.02704 0.02805 0.02818 0.02827 0.02835 Eigenvalues --- 0.02847 0.02855 0.03136 0.10147 0.10637 Eigenvalues --- 0.15709 0.15946 0.15967 0.16000 0.16007 Eigenvalues --- 0.16028 0.16071 0.16746 0.18873 0.22017 Eigenvalues --- 0.22823 0.23645 0.24678 0.25175 0.30681 Eigenvalues --- 0.31970 0.32243 0.32536 0.33239 0.33261 Eigenvalues --- 0.33619 0.35933 0.42004 0.43932 0.44422 Eigenvalues --- 0.45792 0.50281 0.50730 0.53098 0.55057 Eigenvalues --- 0.56282 0.57327 0.63749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-6.26685507D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.42566 -0.42566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031097 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67353 0.00000 0.00001 0.00000 0.00001 2.67354 R2 2.06368 -0.00001 -0.00001 -0.00001 -0.00002 2.06366 R3 2.07717 0.00001 -0.00001 0.00003 0.00002 2.07719 R4 2.07698 0.00001 -0.00000 0.00003 0.00003 2.07701 R5 2.59432 0.00001 -0.00000 0.00001 0.00001 2.59433 R6 2.64063 -0.00003 0.00004 -0.00004 -0.00000 2.64063 R7 2.64774 0.00001 -0.00001 0.00001 0.00001 2.64774 R8 2.64195 0.00000 0.00000 -0.00000 -0.00000 2.64195 R9 2.04906 0.00000 -0.00002 0.00002 -0.00000 2.04906 R10 2.64429 -0.00001 0.00003 -0.00000 0.00003 2.64432 R11 2.05608 0.00001 -0.00001 0.00001 0.00001 2.05609 R12 2.65755 0.00000 -0.00000 0.00001 0.00001 2.65756 R13 2.66028 -0.00005 -0.00005 -0.00011 -0.00016 2.66012 R14 2.62386 -0.00002 0.00003 -0.00003 0.00001 2.62387 R15 2.05599 0.00001 -0.00001 0.00001 0.00000 2.05599 R16 2.05185 0.00000 -0.00001 0.00000 -0.00001 2.05184 R17 1.91562 0.00000 -0.00001 -0.00000 -0.00002 1.91560 R18 1.91566 0.00000 -0.00001 -0.00000 -0.00002 1.91565 A1 1.85162 -0.00001 -0.00000 0.00000 0.00000 1.85162 A2 1.95068 0.00000 -0.00000 -0.00001 -0.00002 1.95066 A3 1.95043 0.00000 0.00001 -0.00003 -0.00002 1.95041 A4 1.90461 0.00001 0.00002 0.00007 0.00009 1.90470 A5 1.90501 0.00001 0.00000 0.00007 0.00007 1.90508 A6 1.90026 -0.00001 -0.00003 -0.00009 -0.00012 1.90015 A7 2.05579 -0.00001 0.00006 -0.00007 -0.00001 2.05578 A8 2.18273 -0.00001 0.00001 -0.00007 -0.00006 2.18267 A9 2.02357 -0.00001 -0.00001 -0.00001 -0.00002 2.02355 A10 2.07689 0.00002 -0.00000 0.00008 0.00008 2.07697 A11 2.09594 -0.00001 -0.00001 -0.00006 -0.00006 2.09588 A12 2.11287 -0.00001 -0.00000 -0.00006 -0.00006 2.11281 A13 2.07437 0.00002 0.00001 0.00011 0.00012 2.07449 A14 2.11771 0.00000 0.00001 0.00001 0.00002 2.11773 A15 2.07886 0.00001 -0.00001 0.00004 0.00004 2.07890 A16 2.08660 -0.00001 -0.00000 -0.00006 -0.00006 2.08654 A17 2.05883 0.00000 -0.00001 0.00002 0.00001 2.05884 A18 2.11579 -0.00000 0.00003 -0.00001 0.00002 2.11581 A19 2.10727 -0.00000 -0.00003 -0.00001 -0.00004 2.10723 A20 2.11151 -0.00000 0.00000 -0.00001 -0.00001 2.11150 A21 2.08621 -0.00001 0.00001 -0.00005 -0.00005 2.08616 A22 2.08546 0.00001 -0.00001 0.00007 0.00006 2.08551 A23 2.10549 -0.00001 0.00000 -0.00004 -0.00004 2.10545 A24 2.06955 -0.00002 0.00002 -0.00010 -0.00007 2.06947 A25 2.10815 0.00003 -0.00002 0.00014 0.00011 2.10826 A26 1.98403 0.00001 0.00002 0.00013 0.00015 1.98418 A27 1.98369 0.00002 0.00008 0.00014 0.00021 1.98390 A28 1.92054 -0.00001 0.00006 0.00007 0.00013 1.92067 D1 3.13684 -0.00000 0.00033 -0.00008 0.00025 3.13708 D2 -1.07222 0.00001 0.00035 -0.00001 0.00035 -1.07187 D3 1.06236 -0.00001 0.00032 -0.00015 0.00017 1.06253 D4 0.00810 0.00000 -0.00039 0.00011 -0.00028 0.00782 D5 -3.13601 0.00000 -0.00036 0.00007 -0.00029 -3.13630 D6 3.13812 0.00000 -0.00004 0.00002 -0.00002 3.13811 D7 -0.00028 0.00000 -0.00002 0.00004 0.00002 -0.00026 D8 -0.00088 0.00000 -0.00008 0.00007 -0.00001 -0.00089 D9 -3.13929 0.00000 -0.00006 0.00009 0.00003 -3.13925 D10 -3.13978 -0.00000 -0.00003 -0.00002 -0.00006 -3.13984 D11 0.00062 -0.00000 0.00002 -0.00006 -0.00004 0.00058 D12 -0.00055 -0.00000 0.00000 -0.00007 -0.00007 -0.00061 D13 3.13985 -0.00000 0.00005 -0.00010 -0.00005 3.13980 D14 0.00135 0.00000 0.00009 0.00001 0.00010 0.00145 D15 3.13701 0.00000 0.00006 0.00005 0.00011 3.13712 D16 3.13982 0.00000 0.00006 -0.00000 0.00006 3.13988 D17 -0.00770 0.00000 0.00004 0.00003 0.00007 -0.00763 D18 -0.00036 -0.00000 -0.00001 -0.00010 -0.00011 -0.00048 D19 3.08674 -0.00000 -0.00004 -0.00011 -0.00015 3.08659 D20 -3.13600 -0.00000 0.00001 -0.00014 -0.00012 -3.13612 D21 -0.04890 -0.00001 -0.00001 -0.00015 -0.00016 -0.04906 D22 -0.00108 0.00000 -0.00007 0.00010 0.00004 -0.00104 D23 3.13487 0.00001 -0.00011 0.00016 0.00005 3.13492 D24 -3.08846 0.00000 -0.00004 0.00011 0.00007 -3.08838 D25 0.04749 0.00001 -0.00008 0.00017 0.00009 0.04758 D26 0.47729 -0.00001 -0.00110 -0.00019 -0.00130 0.47600 D27 2.69230 0.00000 -0.00093 0.00013 -0.00080 2.69150 D28 -2.72030 -0.00001 -0.00113 -0.00020 -0.00133 -2.72163 D29 -0.50530 0.00000 -0.00096 0.00013 -0.00084 -0.50613 D30 0.00155 -0.00000 0.00007 -0.00002 0.00005 0.00160 D31 -3.13882 0.00000 0.00002 0.00002 0.00003 -3.13879 D32 -3.13440 -0.00000 0.00012 -0.00008 0.00004 -3.13436 D33 0.00841 -0.00000 0.00006 -0.00004 0.00002 0.00843 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001861 0.001800 NO RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-3.133562D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025213 -0.003613 -0.006142 2 8 0 -0.026158 -0.020014 1.408538 3 6 0 1.187825 -0.009443 2.049538 4 6 0 2.431309 0.025306 1.413017 5 6 0 3.606294 0.037220 2.170541 6 6 0 3.570718 0.013246 3.569198 7 6 0 2.312480 -0.022811 4.196306 8 6 0 1.141841 -0.033008 3.449710 9 1 0 0.171909 -0.058257 3.937077 10 1 0 2.255246 -0.048351 5.282482 11 7 0 4.754804 -0.040884 4.328509 12 1 0 5.557168 0.365808 3.861196 13 1 0 4.659737 0.349828 5.259060 14 1 0 4.566038 0.060105 1.658492 15 1 0 2.505660 0.046445 0.331460 16 1 0 -1.074078 -0.020377 -0.309716 17 1 0 0.450176 0.904589 -0.402902 18 1 0 0.485038 -0.883186 -0.423311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414775 0.000000 3 C 2.386905 1.372861 0.000000 4 C 2.837137 2.457888 1.397361 0.000000 5 C 4.234083 3.711957 2.421943 1.398061 0.000000 6 C 5.070903 4.196078 2.826316 2.438753 1.399315 7 C 4.808924 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 3.388621 3.863258 10 H 5.759517 4.495892 3.404824 3.874169 3.393645 11 N 6.452840 5.602165 4.232970 3.728687 2.445813 12 H 6.801158 6.110476 4.744900 3.985037 2.602345 13 H 7.056631 6.076259 4.741760 4.456822 3.278174 14 H 4.884123 4.599691 3.401482 2.149079 1.088038 15 H 2.553781 2.752202 2.166012 1.084316 2.143292 16 H 1.092042 2.012594 3.268395 3.906102 5.297251 17 H 1.099201 2.088803 2.719199 2.827646 4.163654 18 H 1.099107 2.088554 2.715202 2.825850 4.161424 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 1.085787 0.000000 10 H 2.160927 1.087982 2.144518 2.480022 0.000000 11 N 1.407672 2.445966 3.718312 4.599614 2.675427 12 H 2.038516 3.285015 4.452357 5.402463 3.618601 13 H 2.038354 2.603445 3.974406 4.696252 2.437350 14 H 2.154914 3.394982 3.865521 4.951195 4.299398 15 H 3.408577 3.870292 3.404380 4.296258 4.958257 16 H 6.051548 5.636756 4.363914 4.425965 6.508292 17 H 5.129313 5.047867 4.024936 4.454202 6.040692 18 H 5.124953 5.041890 4.019265 4.448768 6.032136 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 2.678586 2.434686 3.613421 0.000000 15 H 4.587230 4.676830 5.386403 2.450788 0.000000 16 H 7.449122 7.843410 8.001560 5.974214 3.637320 17 H 6.466064 6.674892 7.077145 4.680045 2.345359 18 H 6.443615 6.755997 7.158058 4.677421 2.348789 16 17 18 16 H 0.000000 17 H 1.785384 0.000000 18 H 1.785549 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): 4.8573188 0.9844785 0.8236142 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.3387216725 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= 153 RedAO= T EigKep= 4.19D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106814/Gau-595806.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 -0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=71229476. 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) = -402.121437110 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0095 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 -0.000005473 -0.000003116 0.000000403 2 8 -0.000018140 0.000001494 -0.000003470 3 6 0.000037000 -0.000000138 -0.000010982 4 6 -0.000015665 -0.000000791 0.000011766 5 6 -0.000012234 -0.000001651 0.000021051 6 6 0.000020438 -0.000006976 -0.000015819 7 6 -0.000031364 -0.000004645 -0.000021717 8 6 0.000028699 -0.000000840 0.000029819 9 1 -0.000010993 0.000001809 -0.000009214 10 1 0.000006843 0.000005722 0.000006036 11 7 -0.000025022 0.000001422 -0.000011688 12 1 0.000007571 -0.000001022 0.000001129 13 1 0.000004623 0.000001052 0.000005754 14 1 0.000008010 0.000004928 0.000001709 15 1 -0.000003706 0.000001742 -0.000003288 16 1 -0.000000043 -0.000000378 0.000006596 17 1 0.000004347 0.000006065 -0.000003740 18 1 0.000005110 -0.000004678 -0.000004346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037000 RMS 0.000012371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025399 RMS 0.000006659 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -4.01D-08 DEPred=-3.13D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.35D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00309 0.01502 0.01951 0.02341 0.02620 Eigenvalues --- 0.02709 0.02799 0.02806 0.02825 0.02829 Eigenvalues --- 0.02842 0.02850 0.02913 0.10289 0.10647 Eigenvalues --- 0.14839 0.15879 0.15967 0.16002 0.16007 Eigenvalues --- 0.16031 0.16112 0.16225 0.17680 0.22012 Eigenvalues --- 0.22597 0.23667 0.24757 0.25439 0.31233 Eigenvalues --- 0.31970 0.32311 0.32462 0.33239 0.33266 Eigenvalues --- 0.33705 0.35087 0.42958 0.44421 0.44882 Eigenvalues --- 0.45244 0.50249 0.51033 0.53700 0.54714 Eigenvalues --- 0.56413 0.57429 0.60062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.13358711D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.29269 -0.29269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013769 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67354 0.00000 0.00000 0.00000 0.00001 2.67354 R2 2.06366 -0.00000 -0.00001 -0.00001 -0.00001 2.06365 R3 2.07719 0.00001 0.00001 0.00002 0.00002 2.07721 R4 2.07701 0.00001 0.00001 0.00001 0.00002 2.07703 R5 2.59433 0.00002 0.00000 0.00003 0.00003 2.59436 R6 2.64063 -0.00002 -0.00000 -0.00004 -0.00004 2.64059 R7 2.64774 0.00000 0.00000 0.00001 0.00001 2.64776 R8 2.64195 0.00000 -0.00000 0.00000 0.00000 2.64195 R9 2.04906 0.00000 -0.00000 0.00000 -0.00000 2.04906 R10 2.64432 -0.00002 0.00001 -0.00004 -0.00003 2.64429 R11 2.05609 0.00001 0.00000 0.00001 0.00002 2.05611 R12 2.65756 0.00000 0.00000 0.00001 0.00001 2.65757 R13 2.66012 -0.00001 -0.00005 -0.00002 -0.00007 2.66004 R14 2.62387 -0.00003 0.00000 -0.00005 -0.00004 2.62382 R15 2.05599 0.00001 0.00000 0.00001 0.00001 2.05600 R16 2.05184 0.00001 -0.00000 0.00001 0.00001 2.05185 R17 1.91560 0.00001 -0.00001 0.00001 0.00000 1.91560 R18 1.91565 0.00001 -0.00000 0.00001 0.00000 1.91565 A1 1.85162 -0.00001 0.00000 -0.00006 -0.00005 1.85157 A2 1.95066 0.00000 -0.00000 0.00002 0.00001 1.95067 A3 1.95041 0.00000 -0.00000 0.00002 0.00002 1.95043 A4 1.90470 0.00000 0.00003 0.00001 0.00003 1.90473 A5 1.90508 0.00000 0.00002 0.00001 0.00003 1.90511 A6 1.90015 -0.00000 -0.00003 -0.00000 -0.00004 1.90011 A7 2.05578 0.00001 -0.00000 0.00003 0.00003 2.05581 A8 2.18267 0.00001 -0.00002 0.00003 0.00001 2.18269 A9 2.02355 -0.00001 -0.00001 -0.00005 -0.00005 2.02349 A10 2.07697 0.00000 0.00002 0.00002 0.00004 2.07700 A11 2.09588 -0.00000 -0.00002 -0.00001 -0.00003 2.09585 A12 2.11281 -0.00000 -0.00002 -0.00001 -0.00003 2.11278 A13 2.07449 0.00001 0.00004 0.00002 0.00006 2.07455 A14 2.11773 0.00000 0.00001 0.00000 0.00001 2.11774 A15 2.07890 0.00000 0.00001 0.00003 0.00004 2.07894 A16 2.08654 -0.00001 -0.00002 -0.00003 -0.00004 2.08650 A17 2.05884 0.00000 0.00000 0.00001 0.00001 2.05885 A18 2.11581 0.00000 0.00001 0.00001 0.00001 2.11582 A19 2.10723 -0.00000 -0.00001 -0.00001 -0.00002 2.10721 A20 2.11150 -0.00000 -0.00000 -0.00000 -0.00001 2.11150 A21 2.08616 -0.00001 -0.00001 -0.00004 -0.00005 2.08610 A22 2.08551 0.00001 0.00002 0.00004 0.00006 2.08557 A23 2.10545 -0.00000 -0.00001 -0.00001 -0.00002 2.10543 A24 2.06947 -0.00001 -0.00002 -0.00007 -0.00009 2.06938 A25 2.10826 0.00001 0.00003 0.00008 0.00011 2.10837 A26 1.98418 0.00001 0.00004 0.00004 0.00008 1.98426 A27 1.98390 0.00001 0.00006 0.00004 0.00010 1.98400 A28 1.92067 -0.00001 0.00004 -0.00001 0.00003 1.92070 D1 3.13708 -0.00000 0.00007 -0.00009 -0.00002 3.13706 D2 -1.07187 -0.00000 0.00010 -0.00011 -0.00001 -1.07188 D3 1.06253 0.00000 0.00005 -0.00008 -0.00003 1.06249 D4 0.00782 0.00000 -0.00008 0.00010 0.00002 0.00783 D5 -3.13630 0.00000 -0.00008 0.00008 -0.00000 -3.13631 D6 3.13811 0.00000 -0.00001 0.00004 0.00004 3.13814 D7 -0.00026 0.00000 0.00001 0.00006 0.00007 -0.00019 D8 -0.00089 0.00000 -0.00000 0.00006 0.00006 -0.00083 D9 -3.13925 0.00000 0.00001 0.00008 0.00009 -3.13917 D10 -3.13984 -0.00000 -0.00002 -0.00004 -0.00006 -3.13990 D11 0.00058 -0.00000 -0.00001 -0.00006 -0.00007 0.00050 D12 -0.00061 -0.00000 -0.00002 -0.00006 -0.00008 -0.00069 D13 3.13980 -0.00000 -0.00001 -0.00008 -0.00009 3.13971 D14 0.00145 0.00000 0.00003 0.00001 0.00003 0.00148 D15 3.13712 0.00000 0.00003 0.00005 0.00008 3.13720 D16 3.13988 -0.00000 0.00002 -0.00001 0.00000 3.13989 D17 -0.00763 0.00000 0.00002 0.00003 0.00005 -0.00758 D18 -0.00048 -0.00000 -0.00003 -0.00007 -0.00010 -0.00058 D19 3.08659 -0.00000 -0.00004 -0.00004 -0.00009 3.08650 D20 -3.13612 -0.00000 -0.00004 -0.00011 -0.00015 -3.13627 D21 -0.04906 -0.00000 -0.00005 -0.00009 -0.00013 -0.04920 D22 -0.00104 0.00000 0.00001 0.00007 0.00008 -0.00096 D23 3.13492 0.00000 0.00001 0.00013 0.00014 3.13506 D24 -3.08838 0.00000 0.00002 0.00005 0.00007 -3.08832 D25 0.04758 0.00000 0.00002 0.00010 0.00013 0.04770 D26 0.47600 -0.00000 -0.00038 -0.00004 -0.00042 0.47558 D27 2.69150 0.00000 -0.00023 0.00002 -0.00021 2.69128 D28 -2.72163 -0.00000 -0.00039 -0.00001 -0.00040 -2.72203 D29 -0.50613 0.00000 -0.00024 0.00005 -0.00019 -0.50633 D30 0.00160 -0.00000 0.00002 -0.00001 0.00001 0.00161 D31 -3.13879 0.00000 0.00001 0.00001 0.00002 -3.13877 D32 -3.13436 -0.00000 0.00001 -0.00007 -0.00005 -3.13442 D33 0.00843 -0.00000 0.00001 -0.00005 -0.00004 0.00839 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000807 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-9.276063D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4148 -DE/DX = 0.0 ! ! R2 R(1,16) 1.092 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0992 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3729 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3974 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4011 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3981 -DE/DX = 0.0 ! ! R9 R(4,15) 1.0843 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3993 -DE/DX = 0.0 ! ! R11 R(5,14) 1.088 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4063 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4077 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3885 -DE/DX = 0.0 ! ! R15 R(7,10) 1.088 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0858 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0137 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0137 -DE/DX = 0.0 ! ! A1 A(2,1,16) 106.0902 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.7647 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.7502 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.131 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.1529 -DE/DX = 0.0 ! ! A6 A(17,1,18) 108.8704 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.7877 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.0578 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.9407 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.0013 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.085 -DE/DX = 0.0 ! ! A12 A(3,4,15) 121.0551 -DE/DX = 0.0 ! ! A13 A(5,4,15) 118.8597 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.3371 -DE/DX = 0.0 ! ! A15 A(4,5,14) 119.1122 -DE/DX = 0.0 ! ! A16 A(6,5,14) 119.5499 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.9628 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.2269 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.7354 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9801 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.5281 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.491 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.6335 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.572 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.7944 -DE/DX = 0.0 ! ! A26 A(6,11,12) 113.6851 -DE/DX = 0.0 ! ! A27 A(6,11,13) 113.6689 -DE/DX = 0.0 ! ! A28 A(12,11,13) 110.0462 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 179.7416 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) -61.4136 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 60.8784 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.4479 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.697 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.8002 -DE/DX = 0.0 ! ! D7 D(2,3,4,15) -0.015 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0508 -DE/DX = 0.0 ! ! D9 D(8,3,4,15) -179.866 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.8996 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.033 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.0352 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.8974 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0828 -DE/DX = 0.0 ! ! D15 D(3,4,5,14) 179.7436 -DE/DX = 0.0 ! ! D16 D(15,4,5,6) 179.902 -DE/DX = 0.0 ! ! D17 D(15,4,5,14) -0.4371 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.0273 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 176.8483 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) -179.6866 -DE/DX = 0.0 ! ! D21 D(14,5,6,11) -2.8111 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0597 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.6176 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -176.9514 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 2.726 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 27.2726 -DE/DX = 0.0 ! ! D27 D(5,6,11,13) 154.2113 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -155.9381 -DE/DX = 0.0 ! ! D29 D(7,6,11,13) -28.9994 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0917 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.8394 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) -179.5857 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.4832 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025213 -0.003613 -0.006142 2 8 0 -0.026158 -0.020014 1.408538 3 6 0 1.187825 -0.009443 2.049538 4 6 0 2.431309 0.025306 1.413017 5 6 0 3.606294 0.037220 2.170541 6 6 0 3.570718 0.013246 3.569198 7 6 0 2.312480 -0.022811 4.196306 8 6 0 1.141841 -0.033008 3.449710 9 1 0 0.171909 -0.058257 3.937077 10 1 0 2.255246 -0.048351 5.282482 11 7 0 4.754804 -0.040884 4.328509 12 1 0 5.557168 0.365808 3.861196 13 1 0 4.659737 0.349828 5.259060 14 1 0 4.566038 0.060105 1.658492 15 1 0 2.505660 0.046445 0.331460 16 1 0 -1.074078 -0.020377 -0.309716 17 1 0 0.450176 0.904589 -0.402902 18 1 0 0.485038 -0.883186 -0.423311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414775 0.000000 3 C 2.386905 1.372861 0.000000 4 C 2.837137 2.457888 1.397361 0.000000 5 C 4.234083 3.711957 2.421943 1.398061 0.000000 6 C 5.070903 4.196078 2.826316 2.438753 1.399315 7 C 4.808924 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 3.388621 3.863258 10 H 5.759517 4.495892 3.404824 3.874169 3.393645 11 N 6.452840 5.602165 4.232970 3.728687 2.445813 12 H 6.801158 6.110476 4.744900 3.985037 2.602345 13 H 7.056631 6.076259 4.741760 4.456822 3.278174 14 H 4.884123 4.599691 3.401482 2.149079 1.088038 15 H 2.553781 2.752202 2.166012 1.084316 2.143292 16 H 1.092042 2.012594 3.268395 3.906102 5.297251 17 H 1.099201 2.088803 2.719199 2.827646 4.163654 18 H 1.099107 2.088554 2.715202 2.825850 4.161424 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 1.085787 0.000000 10 H 2.160927 1.087982 2.144518 2.480022 0.000000 11 N 1.407672 2.445966 3.718312 4.599614 2.675427 12 H 2.038516 3.285015 4.452357 5.402463 3.618601 13 H 2.038354 2.603445 3.974406 4.696252 2.437350 14 H 2.154914 3.394982 3.865521 4.951195 4.299398 15 H 3.408577 3.870292 3.404380 4.296258 4.958257 16 H 6.051548 5.636756 4.363914 4.425965 6.508292 17 H 5.129313 5.047867 4.024936 4.454202 6.040692 18 H 5.124953 5.041890 4.019265 4.448768 6.032136 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 2.678586 2.434686 3.613421 0.000000 15 H 4.587230 4.676830 5.386403 2.450788 0.000000 16 H 7.449122 7.843410 8.001560 5.974214 3.637320 17 H 6.466064 6.674892 7.077145 4.680045 2.345359 18 H 6.443615 6.755997 7.158058 4.677421 2.348789 16 17 18 16 H 0.000000 17 H 1.785384 0.000000 18 H 1.785549 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): 4.8573188 0.9844785 0.8236142 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16513 -14.33264 -10.23325 -10.23012 -10.21560 Alpha occ. eigenvalues -- -10.18058 -10.17897 -10.17867 -10.17702 -1.05023 Alpha occ. eigenvalues -- -0.90772 -0.82655 -0.74138 -0.72994 -0.67883 Alpha occ. eigenvalues -- -0.60904 -0.58019 -0.52595 -0.50668 -0.49314 Alpha occ. eigenvalues -- -0.45843 -0.45157 -0.43926 -0.41438 -0.39969 Alpha occ. eigenvalues -- -0.38714 -0.37265 -0.34957 -0.33328 -0.31698 Alpha occ. eigenvalues -- -0.27055 -0.24187 -0.18167 Alpha virt. eigenvalues -- 0.00687 0.03491 0.08384 0.10051 0.11556 Alpha virt. eigenvalues -- 0.12871 0.14437 0.16047 0.17192 0.17306 Alpha virt. eigenvalues -- 0.18200 0.18571 0.21031 0.25427 0.27540 Alpha virt. eigenvalues -- 0.33984 0.34541 0.35634 0.36664 0.49075 Alpha virt. eigenvalues -- 0.51208 0.52809 0.53704 0.55828 0.56063 Alpha virt. eigenvalues -- 0.57320 0.59460 0.60030 0.60816 0.62156 Alpha virt. eigenvalues -- 0.62420 0.63332 0.65855 0.67232 0.69870 Alpha virt. eigenvalues -- 0.71625 0.74915 0.77632 0.81213 0.84014 Alpha virt. eigenvalues -- 0.84384 0.85258 0.86357 0.87292 0.89459 Alpha virt. eigenvalues -- 0.90438 0.91177 0.93954 0.94403 0.95624 Alpha virt. eigenvalues -- 1.00402 1.00482 1.01888 1.05209 1.06211 Alpha virt. eigenvalues -- 1.08524 1.17185 1.18100 1.19972 1.26038 Alpha virt. eigenvalues -- 1.26536 1.30552 1.36888 1.39972 1.41744 Alpha virt. eigenvalues -- 1.46122 1.46567 1.47792 1.52044 1.53501 Alpha virt. eigenvalues -- 1.54376 1.69738 1.77035 1.80567 1.83124 Alpha virt. eigenvalues -- 1.84674 1.88897 1.91035 1.91351 1.97960 Alpha virt. eigenvalues -- 1.98932 2.01115 2.04703 2.06808 2.09770 Alpha virt. eigenvalues -- 2.10429 2.12342 2.14579 2.18036 2.19035 Alpha virt. eigenvalues -- 2.24759 2.26294 2.32048 2.34509 2.36451 Alpha virt. eigenvalues -- 2.44523 2.46491 2.47855 2.54323 2.56031 Alpha virt. eigenvalues -- 2.63970 2.65964 2.69129 2.70724 2.76975 Alpha virt. eigenvalues -- 2.83459 2.89233 2.96792 2.99833 3.19501 Alpha virt. eigenvalues -- 3.43731 3.84099 4.06626 4.10358 4.12452 Alpha virt. eigenvalues -- 4.22314 4.32064 4.35770 4.47042 4.77775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888442 0.254923 -0.044207 -0.006708 0.000361 -0.000011 2 O 0.254923 8.208988 0.272187 -0.061611 0.003967 0.000189 3 C -0.044207 0.272187 4.528235 0.476035 -0.007162 -0.035168 4 C -0.006708 -0.061611 0.476035 5.087000 0.491598 -0.014894 5 C 0.000361 0.003967 -0.007162 0.491598 4.988913 0.551308 6 C -0.000011 0.000189 -0.035168 -0.014894 0.551308 4.504320 7 C -0.000118 0.003212 -0.021244 -0.043591 -0.047724 0.536456 8 C 0.004022 -0.052804 0.543424 -0.064470 -0.039921 -0.017644 9 H -0.000222 0.000063 -0.036083 0.007802 0.000217 0.004112 10 H 0.000003 -0.000057 0.004333 0.000282 0.006231 -0.045532 11 N -0.000000 0.000000 0.000460 0.005262 -0.069294 0.305388 12 H 0.000000 -0.000000 -0.000007 -0.000037 -0.009215 -0.024102 13 H 0.000000 -0.000000 0.000004 -0.000161 0.005394 -0.023878 14 H -0.000006 -0.000048 0.003223 -0.037253 0.346480 -0.043055 15 H 0.005982 -0.007766 -0.045804 0.350352 -0.037658 0.003462 16 H 0.386200 -0.034135 0.003284 0.000208 0.000002 -0.000000 17 H 0.360531 -0.036817 -0.004127 0.005007 -0.000243 0.000006 18 H 0.360899 -0.036615 -0.004120 0.004990 -0.000158 -0.000013 7 8 9 10 11 12 1 C -0.000118 0.004022 -0.000222 0.000003 -0.000000 0.000000 2 O 0.003212 -0.052804 0.000063 -0.000057 0.000000 -0.000000 3 C -0.021244 0.543424 -0.036083 0.004333 0.000460 -0.000007 4 C -0.043591 -0.064470 0.007802 0.000282 0.005262 -0.000037 5 C -0.047724 -0.039921 0.000217 0.006231 -0.069294 -0.009215 6 C 0.536456 -0.017644 0.004112 -0.045532 0.305388 -0.024102 7 C 4.970105 0.535583 -0.041409 0.348850 -0.068794 0.005421 8 C 0.535583 4.956734 0.342241 -0.038992 0.004746 -0.000150 9 H -0.041409 0.342241 0.596096 -0.006809 -0.000097 0.000004 10 H 0.348850 -0.038992 -0.006809 0.616437 -0.007693 -0.000142 11 N -0.068794 0.004746 -0.000097 -0.007693 7.002961 0.310945 12 H 0.005421 -0.000150 0.000004 -0.000142 0.310945 0.429677 13 H -0.009158 -0.000063 -0.000009 0.005403 0.310485 -0.031728 14 H 0.005929 0.000571 0.000015 -0.000203 -0.007781 0.005561 15 H 0.000790 0.004755 -0.000180 0.000015 -0.000111 -0.000008 16 H 0.000004 -0.000107 -0.000030 -0.000000 -0.000000 -0.000000 17 H -0.000010 0.000064 0.000031 -0.000000 0.000000 0.000000 18 H 0.000002 0.000045 0.000031 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000006 0.005982 0.386200 0.360531 0.360899 2 O -0.000000 -0.000048 -0.007766 -0.034135 -0.036817 -0.036615 3 C 0.000004 0.003223 -0.045804 0.003284 -0.004127 -0.004120 4 C -0.000161 -0.037253 0.350352 0.000208 0.005007 0.004990 5 C 0.005394 0.346480 -0.037658 0.000002 -0.000243 -0.000158 6 C -0.023878 -0.043055 0.003462 -0.000000 0.000006 -0.000013 7 C -0.009158 0.005929 0.000790 0.000004 -0.000010 0.000002 8 C -0.000063 0.000571 0.004755 -0.000107 0.000064 0.000045 9 H -0.000009 0.000015 -0.000180 -0.000030 0.000031 0.000031 10 H 0.005403 -0.000203 0.000015 -0.000000 -0.000000 0.000000 11 N 0.310485 -0.007781 -0.000111 -0.000000 0.000000 -0.000000 12 H -0.031728 0.005561 -0.000008 -0.000000 0.000000 -0.000000 13 H 0.429596 -0.000130 0.000004 0.000000 0.000000 -0.000000 14 H -0.000130 0.617406 -0.006155 -0.000000 0.000001 0.000005 15 H 0.000004 -0.006155 0.601484 -0.000126 0.001985 0.001903 16 H 0.000000 -0.000000 -0.000126 0.545027 -0.032722 -0.032433 17 H 0.000000 0.000001 0.001985 -0.032722 0.613261 -0.052389 18 H -0.000000 0.000005 0.001903 -0.032433 -0.052389 0.611051 Mulliken charges: 1 1 C -0.210091 2 O -0.513675 3 C 0.366738 4 C -0.199812 5 C -0.183096 6 C 0.299054 7 C -0.174303 8 C -0.178034 9 H 0.134229 10 H 0.117873 11 N -0.786476 12 H 0.313783 13 H 0.314240 14 H 0.115440 15 H 0.127075 16 H 0.164829 17 H 0.145424 18 H 0.146802 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.246963 2 O -0.513675 3 C 0.366738 4 C -0.072737 5 C -0.067656 6 C 0.299054 7 C -0.056430 8 C -0.043805 11 N -0.158452 Electronic spatial extent (au): = 1376.6869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5504 Y= -1.2245 Z= 1.2189 Tot= 1.8133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8938 YY= -48.3747 ZZ= -56.6454 XY= -3.2413 XZ= -4.8922 YZ= -0.4546 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0775 YY= 0.5966 ZZ= -7.6741 XY= -3.2413 XZ= -4.8922 YZ= -0.4546 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9827 YYY= 0.4475 ZZZ= 1.0972 XYY= -7.4666 XXY= -9.2983 XXZ= 18.6311 XZZ= 5.5110 YZZ= 0.0300 YYZ= 0.8621 XYZ= 1.6035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1160.4842 YYYY= -321.8603 ZZZZ= -64.0421 XXXY= -13.2981 XXXZ= -71.8020 YYYX= 11.9002 YYYZ= -0.9453 ZZZX= -4.1560 ZZZY= -0.3596 XXYY= -259.6146 XXZZ= -252.0736 YYZZ= -73.3078 XXYZ= -5.7775 YYXZ= -3.5529 ZZXY= 0.3897 N-N= 4.233387216725D+02 E-N=-1.781865203138D+03 KE= 3.983278632188D+02 B after Tr= -0.001271 0.008526 0.000241 Rot= 1.000000 -0.000119 -0.000088 0.000597 Ang= -0.07 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=1.41477505 B2=1.37286091 B3=1.39736128 B4=1.39806092 B5=1.39931475 B6=1.40631782 B7=1.38848973 B8=1.08578667 B9=1.08798199 B10=1.4076725 B11=1.01369041 B12=1.0137158 B13=1.08803826 B14=1.08431571 B15=1.09204241 B16=1.0992014 B17=1.09910659 A1=117.78773786 A2=125.05782391 A3=120.08503897 A4=121.33705554 A5=117.9628279 A6=120.98013488 A7=120.79442603 A8=119.49100439 A9=120.73537785 A10=113.68513046 A11=113.66891531 A12=119.54989085 A13=118.85965197 A14=106.0901656 A15=111.76469372 A16=111.75018077 D1=0.44790365 D2=179.80021302 D3=0.08282733 D4=-0.02728594 D5=-0.05971388 D6=-179.83936213 D7=-179.58572426 D8=-176.95138143 D9=-155.93806035 D10=-28.99936914 D11=-179.68664917 D12=179.9020482 D13=179.74159637 D14=-61.41364721 D15=60.878403 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C7H9N1O1\BESSELMAN\13-Feb-20 24\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H9ON 4-aminoanis ole\\0,1\C,-0.0252132328,-0.0036130384,-0.0061419295\O,-0.0261577036,- 0.02001372,1.4085377435\C,1.1878250078,-0.0094431688,2.0495379959\C,2. 4313086003,0.0253059789,1.4130165164\C,3.6062935286,0.0372200405,2.170 5406483\C,3.5707181586,0.0132462373,3.5691976529\C,2.312479602,-0.0228 109565,4.1963064422\C,1.1418413848,-0.0330081602,3.4497102231\H,0.1719 08813,-0.0582568518,3.9370766096\H,2.2552460108,-0.048351474,5.2824817 552\N,4.7548035882,-0.0408837215,4.3285088606\H,5.5571679344,0.3658084 3,3.8611961222\H,4.6597373291,0.3498284026,5.2590603956\H,4.5660381127 ,0.0601054195,1.6584919763\H,2.5056598862,0.0464451575,0.3314595027\H, -1.0740784432,-0.0203774774,-0.3097162013\H,0.4501760136,0.9045885587, -0.4029021239\H,0.4850376443,-0.8831863248,-0.4233111553\\Version=ES64 L-G16RevC.01\State=1-A\HF=-402.1214371\RMSD=2.162e-09\RMSF=1.237e-05\D ipole=0.466126,0.4937518,-0.2187881\Quadrupole=0.7128909,-5.6260955,4. 9132046,3.0948872,2.757086,2.0099876\PG=C01 [X(C7H9N1O1)]\\@ The archive entry for this job was punched. BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 7 minutes 17.8 seconds. Elapsed time: 0 days 0 hours 7 minutes 19.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 07:54:49 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-1704971/106814/Gau-595806.chk" --------------------- C7H9ON 4-aminoanisole --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0252132328,-0.0036130384,-0.0061419295 O,0,-0.0261577036,-0.02001372,1.4085377435 C,0,1.1878250078,-0.0094431688,2.0495379959 C,0,2.4313086003,0.0253059789,1.4130165164 C,0,3.6062935286,0.0372200405,2.1705406483 C,0,3.5707181586,0.0132462373,3.5691976529 C,0,2.312479602,-0.0228109565,4.1963064422 C,0,1.1418413848,-0.0330081602,3.4497102231 H,0,0.171908813,-0.0582568518,3.9370766096 H,0,2.2552460108,-0.048351474,5.2824817552 N,0,4.7548035882,-0.0408837215,4.3285088606 H,0,5.5571679344,0.36580843,3.8611961222 H,0,4.6597373291,0.3498284026,5.2590603956 H,0,4.5660381127,0.0601054195,1.6584919763 H,0,2.5056598862,0.0464451575,0.3314595027 H,0,-1.0740784432,-0.0203774774,-0.3097162013 H,0,0.4501760136,0.9045885587,-0.4029021239 H,0,0.4850376443,-0.8831863248,-0.4233111553 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4148 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.092 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0992 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0991 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3729 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3974 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4011 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3981 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.0843 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3993 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.088 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4063 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4077 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.088 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0858 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0137 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0137 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 106.0902 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.7647 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.7502 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 109.131 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 109.1529 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 108.8704 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.7877 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 125.0578 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 115.9407 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.0013 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.085 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 121.0551 calculate D2E/DX2 analytically ! ! A13 A(5,4,15) 118.8597 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.3371 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 119.1122 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 119.5499 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 117.9628 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 121.2269 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 120.7354 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.9801 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.5281 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.491 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.6335 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 118.572 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.7944 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 113.6851 calculate D2E/DX2 analytically ! ! A27 A(6,11,13) 113.6689 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 110.0462 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 179.7416 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,3) -61.4136 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 60.8784 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.4479 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -179.697 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.8002 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,15) -0.015 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.0508 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,15) -179.866 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.8996 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.033 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) -0.0352 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 179.8974 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0828 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,14) 179.7436 calculate D2E/DX2 analytically ! ! D16 D(15,4,5,6) 179.902 calculate D2E/DX2 analytically ! ! D17 D(15,4,5,14) -0.4371 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -0.0273 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 176.8483 calculate D2E/DX2 analytically ! ! D20 D(14,5,6,7) -179.6866 calculate D2E/DX2 analytically ! ! D21 D(14,5,6,11) -2.8111 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -0.0597 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 179.6176 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -176.9514 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 2.726 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 27.2726 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,13) 154.2113 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) -155.9381 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,13) -28.9994 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.0917 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -179.8394 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) -179.5857 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,9) 0.4832 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 -0.025213 -0.003613 -0.006142 2 8 0 -0.026158 -0.020014 1.408538 3 6 0 1.187825 -0.009443 2.049538 4 6 0 2.431309 0.025306 1.413017 5 6 0 3.606294 0.037220 2.170541 6 6 0 3.570718 0.013246 3.569198 7 6 0 2.312480 -0.022811 4.196306 8 6 0 1.141841 -0.033008 3.449710 9 1 0 0.171909 -0.058257 3.937077 10 1 0 2.255246 -0.048351 5.282482 11 7 0 4.754804 -0.040884 4.328509 12 1 0 5.557168 0.365808 3.861196 13 1 0 4.659737 0.349828 5.259060 14 1 0 4.566038 0.060105 1.658492 15 1 0 2.505660 0.046445 0.331460 16 1 0 -1.074078 -0.020377 -0.309716 17 1 0 0.450176 0.904589 -0.402902 18 1 0 0.485038 -0.883186 -0.423311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414775 0.000000 3 C 2.386905 1.372861 0.000000 4 C 2.837137 2.457888 1.397361 0.000000 5 C 4.234083 3.711957 2.421943 1.398061 0.000000 6 C 5.070903 4.196078 2.826316 2.438753 1.399315 7 C 4.808924 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 3.388621 3.863258 10 H 5.759517 4.495892 3.404824 3.874169 3.393645 11 N 6.452840 5.602165 4.232970 3.728687 2.445813 12 H 6.801158 6.110476 4.744900 3.985037 2.602345 13 H 7.056631 6.076259 4.741760 4.456822 3.278174 14 H 4.884123 4.599691 3.401482 2.149079 1.088038 15 H 2.553781 2.752202 2.166012 1.084316 2.143292 16 H 1.092042 2.012594 3.268395 3.906102 5.297251 17 H 1.099201 2.088803 2.719199 2.827646 4.163654 18 H 1.099107 2.088554 2.715202 2.825850 4.161424 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 1.085787 0.000000 10 H 2.160927 1.087982 2.144518 2.480022 0.000000 11 N 1.407672 2.445966 3.718312 4.599614 2.675427 12 H 2.038516 3.285015 4.452357 5.402463 3.618601 13 H 2.038354 2.603445 3.974406 4.696252 2.437350 14 H 2.154914 3.394982 3.865521 4.951195 4.299398 15 H 3.408577 3.870292 3.404380 4.296258 4.958257 16 H 6.051548 5.636756 4.363914 4.425965 6.508292 17 H 5.129313 5.047867 4.024936 4.454202 6.040692 18 H 5.124953 5.041890 4.019265 4.448768 6.032136 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 2.678586 2.434686 3.613421 0.000000 15 H 4.587230 4.676830 5.386403 2.450788 0.000000 16 H 7.449122 7.843410 8.001560 5.974214 3.637320 17 H 6.466064 6.674892 7.077145 4.680045 2.345359 18 H 6.443615 6.755997 7.158058 4.677421 2.348789 16 17 18 16 H 0.000000 17 H 1.785384 0.000000 18 H 1.785549 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): 4.8573188 0.9844785 0.8236142 Standard basis: 6-31G(d) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.3387216725 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= 153 RedAO= T EigKep= 4.19D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106814/Gau-595806.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=71229476. 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) = -402.121437110 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 153 NOA= 33 NOB= 33 NVA= 120 NVB= 120 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. Keep R1 ints in memory in canonical form, NReq=71237002. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.95D-15 1.75D-09 XBig12= 1.43D+02 8.76D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.95D-15 1.75D-09 XBig12= 2.90D+01 1.34D+00. 54 vectors produced by pass 2 Test12= 6.95D-15 1.75D-09 XBig12= 2.24D-01 7.87D-02. 54 vectors produced by pass 3 Test12= 6.95D-15 1.75D-09 XBig12= 4.98D-04 2.85D-03. 54 vectors produced by pass 4 Test12= 6.95D-15 1.75D-09 XBig12= 6.27D-07 1.52D-04. 36 vectors produced by pass 5 Test12= 6.95D-15 1.75D-09 XBig12= 4.93D-10 2.58D-06. 3 vectors produced by pass 6 Test12= 6.95D-15 1.75D-09 XBig12= 3.18D-13 6.82D-08. 1 vectors produced by pass 7 Test12= 6.95D-15 1.75D-09 XBig12= 2.43D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 310 with 57 vectors. Isotropic polarizability for W= 0.000000 81.74 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16513 -14.33264 -10.23325 -10.23012 -10.21560 Alpha occ. eigenvalues -- -10.18058 -10.17897 -10.17867 -10.17702 -1.05023 Alpha occ. eigenvalues -- -0.90772 -0.82655 -0.74138 -0.72994 -0.67883 Alpha occ. eigenvalues -- -0.60904 -0.58019 -0.52595 -0.50668 -0.49314 Alpha occ. eigenvalues -- -0.45843 -0.45157 -0.43926 -0.41438 -0.39969 Alpha occ. eigenvalues -- -0.38714 -0.37265 -0.34957 -0.33328 -0.31698 Alpha occ. eigenvalues -- -0.27055 -0.24187 -0.18167 Alpha virt. eigenvalues -- 0.00687 0.03491 0.08384 0.10051 0.11556 Alpha virt. eigenvalues -- 0.12871 0.14437 0.16047 0.17192 0.17306 Alpha virt. eigenvalues -- 0.18200 0.18571 0.21031 0.25427 0.27540 Alpha virt. eigenvalues -- 0.33984 0.34541 0.35634 0.36664 0.49075 Alpha virt. eigenvalues -- 0.51208 0.52809 0.53704 0.55828 0.56063 Alpha virt. eigenvalues -- 0.57320 0.59460 0.60030 0.60816 0.62156 Alpha virt. eigenvalues -- 0.62420 0.63332 0.65855 0.67232 0.69870 Alpha virt. eigenvalues -- 0.71625 0.74915 0.77632 0.81213 0.84014 Alpha virt. eigenvalues -- 0.84384 0.85258 0.86357 0.87292 0.89459 Alpha virt. eigenvalues -- 0.90438 0.91177 0.93954 0.94403 0.95624 Alpha virt. eigenvalues -- 1.00402 1.00482 1.01888 1.05209 1.06211 Alpha virt. eigenvalues -- 1.08524 1.17185 1.18100 1.19972 1.26038 Alpha virt. eigenvalues -- 1.26536 1.30552 1.36888 1.39972 1.41744 Alpha virt. eigenvalues -- 1.46122 1.46567 1.47792 1.52044 1.53501 Alpha virt. eigenvalues -- 1.54376 1.69738 1.77035 1.80567 1.83124 Alpha virt. eigenvalues -- 1.84674 1.88897 1.91035 1.91351 1.97960 Alpha virt. eigenvalues -- 1.98932 2.01115 2.04703 2.06808 2.09770 Alpha virt. eigenvalues -- 2.10429 2.12342 2.14579 2.18036 2.19035 Alpha virt. eigenvalues -- 2.24758 2.26294 2.32048 2.34509 2.36451 Alpha virt. eigenvalues -- 2.44523 2.46491 2.47855 2.54323 2.56031 Alpha virt. eigenvalues -- 2.63970 2.65964 2.69129 2.70724 2.76975 Alpha virt. eigenvalues -- 2.83459 2.89233 2.96792 2.99833 3.19501 Alpha virt. eigenvalues -- 3.43731 3.84099 4.06626 4.10358 4.12452 Alpha virt. eigenvalues -- 4.22314 4.32064 4.35770 4.47042 4.77775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888442 0.254923 -0.044207 -0.006708 0.000361 -0.000011 2 O 0.254923 8.208988 0.272187 -0.061611 0.003967 0.000189 3 C -0.044207 0.272187 4.528235 0.476035 -0.007162 -0.035168 4 C -0.006708 -0.061611 0.476035 5.087001 0.491599 -0.014894 5 C 0.000361 0.003967 -0.007162 0.491599 4.988913 0.551308 6 C -0.000011 0.000189 -0.035168 -0.014894 0.551308 4.504320 7 C -0.000118 0.003212 -0.021244 -0.043591 -0.047724 0.536456 8 C 0.004022 -0.052804 0.543424 -0.064470 -0.039921 -0.017644 9 H -0.000222 0.000063 -0.036083 0.007802 0.000217 0.004112 10 H 0.000003 -0.000057 0.004333 0.000282 0.006231 -0.045532 11 N -0.000000 0.000000 0.000460 0.005262 -0.069294 0.305388 12 H 0.000000 -0.000000 -0.000007 -0.000037 -0.009215 -0.024102 13 H 0.000000 -0.000000 0.000004 -0.000161 0.005394 -0.023878 14 H -0.000006 -0.000048 0.003223 -0.037253 0.346480 -0.043055 15 H 0.005982 -0.007766 -0.045804 0.350352 -0.037658 0.003462 16 H 0.386200 -0.034135 0.003284 0.000208 0.000002 -0.000000 17 H 0.360531 -0.036817 -0.004127 0.005007 -0.000243 0.000006 18 H 0.360899 -0.036615 -0.004120 0.004990 -0.000158 -0.000013 7 8 9 10 11 12 1 C -0.000118 0.004022 -0.000222 0.000003 -0.000000 0.000000 2 O 0.003212 -0.052804 0.000063 -0.000057 0.000000 -0.000000 3 C -0.021244 0.543424 -0.036083 0.004333 0.000460 -0.000007 4 C -0.043591 -0.064470 0.007802 0.000282 0.005262 -0.000037 5 C -0.047724 -0.039921 0.000217 0.006231 -0.069294 -0.009215 6 C 0.536456 -0.017644 0.004112 -0.045532 0.305388 -0.024102 7 C 4.970105 0.535583 -0.041409 0.348850 -0.068794 0.005421 8 C 0.535583 4.956734 0.342241 -0.038992 0.004746 -0.000150 9 H -0.041409 0.342241 0.596096 -0.006809 -0.000097 0.000004 10 H 0.348850 -0.038992 -0.006809 0.616437 -0.007693 -0.000142 11 N -0.068794 0.004746 -0.000097 -0.007693 7.002961 0.310945 12 H 0.005421 -0.000150 0.000004 -0.000142 0.310945 0.429677 13 H -0.009158 -0.000063 -0.000009 0.005403 0.310485 -0.031728 14 H 0.005929 0.000571 0.000015 -0.000203 -0.007781 0.005561 15 H 0.000790 0.004755 -0.000180 0.000015 -0.000111 -0.000008 16 H 0.000004 -0.000107 -0.000030 -0.000000 -0.000000 -0.000000 17 H -0.000010 0.000064 0.000031 -0.000000 0.000000 0.000000 18 H 0.000002 0.000045 0.000031 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000006 0.005982 0.386200 0.360531 0.360899 2 O -0.000000 -0.000048 -0.007766 -0.034135 -0.036817 -0.036615 3 C 0.000004 0.003223 -0.045804 0.003284 -0.004127 -0.004120 4 C -0.000161 -0.037253 0.350352 0.000208 0.005007 0.004990 5 C 0.005394 0.346480 -0.037658 0.000002 -0.000243 -0.000158 6 C -0.023878 -0.043055 0.003462 -0.000000 0.000006 -0.000013 7 C -0.009158 0.005929 0.000790 0.000004 -0.000010 0.000002 8 C -0.000063 0.000571 0.004755 -0.000107 0.000064 0.000045 9 H -0.000009 0.000015 -0.000180 -0.000030 0.000031 0.000031 10 H 0.005403 -0.000203 0.000015 -0.000000 -0.000000 0.000000 11 N 0.310485 -0.007781 -0.000111 -0.000000 0.000000 -0.000000 12 H -0.031728 0.005561 -0.000008 -0.000000 0.000000 -0.000000 13 H 0.429596 -0.000130 0.000004 0.000000 0.000000 -0.000000 14 H -0.000130 0.617406 -0.006155 -0.000000 0.000001 0.000005 15 H 0.000004 -0.006155 0.601484 -0.000126 0.001985 0.001903 16 H 0.000000 -0.000000 -0.000126 0.545027 -0.032722 -0.032433 17 H 0.000000 0.000001 0.001985 -0.032722 0.613261 -0.052389 18 H -0.000000 0.000005 0.001903 -0.032433 -0.052389 0.611051 Mulliken charges: 1 1 C -0.210092 2 O -0.513676 3 C 0.366737 4 C -0.199812 5 C -0.183096 6 C 0.299054 7 C -0.174303 8 C -0.178034 9 H 0.134229 10 H 0.117873 11 N -0.786475 12 H 0.313783 13 H 0.314240 14 H 0.115440 15 H 0.127075 16 H 0.164829 17 H 0.145424 18 H 0.146802 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.246963 2 O -0.513676 3 C 0.366737 4 C -0.072737 5 C -0.067656 6 C 0.299054 7 C -0.056430 8 C -0.043805 11 N -0.158452 APT charges: 1 1 C 0.563885 2 O -0.888446 3 C 0.481802 4 C -0.060212 5 C -0.074013 6 C 0.421167 7 C -0.051786 8 C -0.037179 9 H 0.037569 10 H 0.007911 11 N -0.657379 12 H 0.170189 13 H 0.172889 14 H 0.005767 15 H 0.034063 16 H -0.019437 17 H -0.054214 18 H -0.052577 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.437659 2 O -0.888446 3 C 0.481802 4 C -0.026149 5 C -0.068246 6 C 0.421167 7 C -0.043875 8 C 0.000390 11 N -0.314301 Electronic spatial extent (au): = 1376.6869 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5504 Y= -1.2245 Z= 1.2189 Tot= 1.8133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8938 YY= -48.3747 ZZ= -56.6454 XY= -3.2413 XZ= -4.8922 YZ= -0.4546 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0775 YY= 0.5966 ZZ= -7.6741 XY= -3.2413 XZ= -4.8922 YZ= -0.4546 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9827 YYY= 0.4475 ZZZ= 1.0972 XYY= -7.4666 XXY= -9.2983 XXZ= 18.6311 XZZ= 5.5110 YZZ= 0.0300 YYZ= 0.8621 XYZ= 1.6035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1160.4842 YYYY= -321.8603 ZZZZ= -64.0421 XXXY= -13.2981 XXXZ= -71.8020 YYYX= 11.9002 YYYZ= -0.9453 ZZZX= -4.1560 ZZZY= -0.3596 XXYY= -259.6146 XXZZ= -252.0736 YYZZ= -73.3078 XXYZ= -5.7775 YYXZ= -3.5529 ZZXY= 0.3897 N-N= 4.233387216725D+02 E-N=-1.781865202966D+03 KE= 3.983278631781D+02 Exact polarizability: 122.348 -0.956 86.204 -0.709 -0.056 36.657 Approx polarizability: 179.526 2.769 147.146 0.572 0.125 53.701 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 --- -6.2076 -5.4044 -0.0006 0.0008 0.0009 1.2016 Low frequencies --- 77.3269 155.2377 232.0510 Diagonal vibrational polarizability: 32.8193116 13.8611012 32.2374842 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 -- 77.3266 155.2377 232.0510 Red. masses -- 3.1193 3.9980 3.1673 Frc consts -- 0.0110 0.0568 0.1005 IR Inten -- 4.9544 1.0758 2.6095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.28 0.00 0.00 -0.03 0.21 0.22 0.00 2 8 0.00 0.00 -0.14 -0.00 -0.00 0.29 -0.04 -0.01 -0.00 3 6 0.00 0.00 -0.12 0.00 -0.00 -0.01 -0.01 -0.14 -0.00 4 6 0.00 0.00 -0.18 0.00 -0.00 -0.11 -0.05 -0.13 0.00 5 6 0.00 0.00 -0.11 0.00 -0.00 -0.12 -0.08 -0.06 -0.00 6 6 0.00 -0.00 0.02 0.00 0.00 -0.04 -0.04 -0.01 0.00 7 6 -0.00 -0.00 0.05 0.00 -0.00 -0.18 0.03 -0.04 0.00 8 6 -0.00 0.00 -0.02 0.00 -0.00 -0.16 0.02 -0.12 0.00 9 1 -0.00 0.00 0.02 0.00 -0.00 -0.19 0.08 -0.14 0.00 10 1 -0.00 -0.00 0.14 0.00 -0.00 -0.23 0.07 -0.01 0.00 11 7 -0.01 0.00 0.14 -0.01 -0.00 0.24 -0.06 0.16 -0.00 12 1 0.03 -0.02 0.12 0.07 0.03 0.38 -0.20 0.22 0.02 13 1 0.03 -0.02 0.23 0.07 0.03 0.30 0.05 0.25 -0.02 14 1 0.00 0.00 -0.15 -0.00 0.00 -0.11 -0.13 -0.04 0.00 15 1 0.00 0.00 -0.27 -0.00 -0.00 -0.10 -0.07 -0.15 -0.00 16 1 -0.00 -0.00 0.43 0.00 0.00 0.22 0.10 0.47 0.00 17 1 -0.22 0.17 0.38 -0.06 -0.32 -0.27 0.37 0.19 0.00 18 1 0.22 -0.18 0.38 0.07 0.33 -0.26 0.37 0.19 0.00 4 5 6 A A A Frequencies -- 239.0109 256.2859 368.1324 Red. masses -- 1.0514 1.1381 3.4019 Frc consts -- 0.0354 0.0440 0.2716 IR Inten -- 23.9376 0.4187 0.9572 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.20 0.01 -0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.06 0.11 -0.02 3 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.03 -0.02 0.01 0.02 4 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.08 -0.03 0.01 5 6 -0.00 0.00 0.02 -0.00 0.00 0.07 0.08 -0.15 -0.01 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.09 -0.14 -0.02 7 6 0.00 0.00 -0.03 -0.00 0.00 0.02 0.03 -0.13 -0.02 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.02 9 1 0.00 -0.00 -0.02 0.00 -0.00 -0.02 -0.06 0.00 0.03 10 1 -0.00 -0.00 -0.09 0.00 0.00 0.02 -0.06 -0.20 -0.05 11 7 -0.01 0.04 0.00 0.00 0.00 -0.04 0.05 0.23 0.01 12 1 0.06 -0.26 -0.64 -0.02 -0.02 -0.10 -0.26 0.32 -0.05 13 1 0.02 -0.28 0.65 -0.02 -0.02 -0.05 0.34 0.40 0.09 14 1 -0.00 -0.00 0.08 -0.00 -0.00 0.09 0.14 -0.18 0.01 15 1 -0.00 -0.01 0.01 -0.00 -0.00 -0.03 0.15 0.02 0.01 16 1 0.00 0.01 -0.03 -0.00 -0.00 0.58 -0.13 -0.15 0.02 17 1 0.03 0.02 0.01 -0.38 -0.31 -0.28 -0.32 0.02 -0.01 18 1 -0.01 -0.01 0.01 0.38 0.31 -0.27 -0.28 0.03 -0.01 7 8 9 A A A Frequencies -- 371.4444 424.3963 430.6026 Red. masses -- 4.6927 3.2108 4.7942 Frc consts -- 0.3815 0.3407 0.5237 IR Inten -- 9.4567 0.6475 0.6962 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.02 0.00 -0.00 -0.00 -0.18 0.12 -0.00 2 8 0.01 -0.01 -0.19 0.00 0.00 -0.02 -0.21 0.01 -0.00 3 6 0.00 -0.00 0.23 0.00 0.00 0.02 -0.12 -0.15 0.00 4 6 -0.01 0.01 0.18 -0.00 0.00 0.25 -0.02 -0.18 0.01 5 6 -0.01 0.02 -0.14 0.00 -0.00 -0.23 -0.01 0.02 -0.01 6 6 -0.01 0.01 -0.23 -0.00 -0.00 -0.02 0.16 0.14 -0.00 7 6 -0.00 0.01 -0.21 -0.00 -0.00 0.20 0.09 0.17 0.00 8 6 0.00 0.00 0.24 0.00 0.00 -0.21 0.08 -0.03 -0.00 9 1 0.00 0.00 0.31 -0.00 0.00 -0.41 0.34 -0.14 0.00 10 1 0.01 0.02 -0.30 -0.00 -0.00 0.39 0.12 0.19 0.01 11 7 -0.03 -0.03 0.13 -0.01 0.01 0.01 0.23 -0.09 0.01 12 1 0.14 -0.01 0.32 0.01 -0.04 -0.10 0.44 -0.14 0.05 13 1 0.09 -0.03 0.29 0.02 -0.05 0.16 0.04 -0.19 -0.06 14 1 -0.01 0.02 -0.16 0.01 -0.00 -0.44 -0.23 0.11 -0.03 15 1 -0.02 -0.00 0.17 -0.00 0.00 0.47 -0.04 -0.20 0.01 16 1 0.02 0.01 0.28 0.00 -0.00 0.10 -0.20 0.16 0.00 17 1 -0.20 -0.07 -0.10 -0.06 -0.04 -0.04 -0.15 0.10 -0.00 18 1 0.27 0.06 -0.10 0.06 0.04 -0.04 -0.15 0.10 0.00 10 11 12 A A A Frequencies -- 524.3027 532.3938 657.0603 Red. masses -- 2.1737 4.2584 6.6276 Frc consts -- 0.3521 0.7112 1.6858 IR Inten -- 27.1834 2.3609 2.6401 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 -0.05 0.06 0.00 2 8 0.00 -0.00 -0.05 0.13 0.24 0.00 -0.00 0.04 -0.00 3 6 -0.00 0.00 0.22 0.17 -0.10 0.01 -0.00 0.09 0.01 4 6 -0.00 0.00 -0.04 0.04 -0.09 -0.00 -0.29 0.14 -0.01 5 6 -0.00 -0.00 -0.05 -0.04 0.11 0.00 -0.25 -0.21 0.01 6 6 -0.00 -0.00 0.21 -0.13 0.05 0.01 0.00 -0.09 -0.00 7 6 -0.00 0.00 -0.04 0.07 -0.02 0.00 0.34 -0.15 0.01 8 6 -0.00 0.00 -0.04 0.10 -0.21 -0.00 0.29 0.21 -0.00 9 1 -0.00 0.00 -0.44 0.14 -0.23 -0.01 0.22 0.24 -0.03 10 1 -0.00 -0.00 -0.46 0.26 0.13 0.01 0.29 -0.19 0.00 11 7 0.02 0.00 -0.02 -0.16 -0.05 -0.01 -0.04 -0.08 -0.02 12 1 -0.10 -0.02 -0.18 -0.05 -0.07 0.04 0.13 -0.09 0.12 13 1 -0.11 -0.00 -0.18 -0.24 -0.10 -0.01 -0.05 -0.15 0.11 14 1 -0.00 0.00 -0.45 -0.05 0.11 -0.01 -0.16 -0.25 -0.01 15 1 0.00 0.00 -0.44 -0.17 -0.24 -0.02 -0.21 0.20 -0.03 16 1 0.00 0.00 -0.00 0.03 -0.32 -0.00 -0.03 0.03 -0.00 17 1 -0.02 0.03 0.01 -0.38 0.08 -0.01 -0.07 0.07 -0.00 18 1 0.03 -0.03 0.01 -0.38 0.08 0.01 -0.07 0.06 0.00 13 14 15 A A A Frequencies -- 670.2954 715.9038 756.6934 Red. masses -- 1.6733 3.9670 2.9151 Frc consts -- 0.4429 1.1979 0.9834 IR Inten -- 324.8637 47.2411 9.5116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.03 0.01 0.00 0.08 -0.05 0.00 2 8 -0.04 -0.03 -0.01 -0.06 -0.04 0.03 0.14 0.13 0.01 3 6 -0.01 -0.00 0.08 -0.00 0.00 -0.27 -0.00 -0.00 -0.06 4 6 0.05 -0.01 -0.04 0.06 0.00 0.14 -0.13 -0.05 0.03 5 6 0.05 0.02 0.06 0.06 0.03 -0.12 -0.13 -0.09 0.01 6 6 0.02 0.00 -0.03 -0.00 -0.00 0.28 0.07 0.02 0.04 7 6 0.01 0.00 0.06 0.04 -0.01 -0.13 -0.11 0.04 0.00 8 6 0.01 0.01 -0.04 0.04 0.02 0.14 -0.11 -0.02 0.03 9 1 0.04 0.00 -0.19 0.06 0.01 0.32 -0.15 -0.00 -0.01 10 1 0.01 0.00 -0.01 0.06 0.00 -0.41 -0.21 -0.04 -0.17 11 7 -0.11 -0.01 -0.12 -0.10 -0.01 -0.09 0.14 0.02 -0.07 12 1 0.24 0.14 0.59 0.02 0.08 0.26 0.36 0.10 0.34 13 1 0.29 -0.06 0.58 0.05 -0.06 0.26 0.34 -0.04 0.33 14 1 0.05 0.02 -0.01 0.09 0.02 -0.45 -0.29 -0.03 -0.22 15 1 0.07 0.00 -0.20 0.08 0.02 0.30 -0.18 -0.09 -0.06 16 1 -0.04 0.05 -0.01 -0.06 0.08 -0.00 0.17 -0.25 -0.01 17 1 0.02 0.01 0.01 0.03 -0.00 0.00 -0.05 -0.03 -0.00 18 1 0.02 -0.01 0.00 0.01 0.02 -0.00 -0.06 -0.02 0.01 16 17 18 A A A Frequencies -- 808.5022 834.7025 858.3552 Red. masses -- 1.2842 1.7689 4.9015 Frc consts -- 0.4946 0.7261 2.1277 IR Inten -- 7.9878 73.3305 8.6266 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 0.01 0.01 -0.01 0.01 0.02 -0.02 0.07 0.07 0.01 3 6 -0.00 -0.00 0.02 -0.01 -0.00 0.12 -0.07 -0.01 -0.03 4 6 -0.00 -0.01 -0.09 0.00 -0.03 -0.06 0.13 -0.26 0.02 5 6 -0.00 -0.00 -0.10 -0.01 -0.03 -0.06 0.02 -0.25 0.02 6 6 0.00 0.00 0.03 0.01 0.00 0.13 0.01 -0.01 -0.05 7 6 -0.00 0.01 0.06 -0.01 0.03 -0.12 -0.04 0.25 0.03 8 6 -0.00 0.00 0.05 -0.00 0.03 -0.09 0.05 0.27 0.02 9 1 0.01 0.00 -0.35 0.01 0.02 0.54 0.31 0.17 -0.14 10 1 -0.01 -0.00 -0.40 -0.03 0.02 0.67 -0.16 0.17 -0.14 11 7 0.00 -0.01 -0.01 -0.02 0.00 -0.04 -0.19 -0.03 0.04 12 1 0.01 0.02 0.06 0.02 0.03 0.06 -0.29 -0.06 -0.14 13 1 0.02 0.00 0.00 0.01 -0.03 0.08 -0.28 -0.01 -0.14 14 1 -0.01 -0.01 0.59 -0.03 -0.02 0.29 -0.12 -0.21 -0.06 15 1 -0.01 -0.01 0.58 0.02 -0.02 0.30 0.30 -0.14 -0.14 16 1 0.01 -0.01 0.03 0.02 -0.03 0.02 0.11 -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 -0.01 -0.00 -0.00 -0.01 -0.03 -0.03 0.00 19 20 21 A A A Frequencies -- 910.6048 935.9150 1027.3706 Red. masses -- 1.3004 1.2839 2.7327 Frc consts -- 0.6353 0.6626 1.6994 IR Inten -- 0.3528 0.3716 0.1915 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 -0.03 0.01 0.00 2 8 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.02 -0.00 3 6 -0.00 0.00 0.02 0.00 -0.00 0.03 0.03 0.00 0.00 4 6 0.01 -0.00 -0.11 0.00 -0.00 0.00 -0.05 0.19 -0.00 5 6 0.00 -0.00 0.11 0.00 0.00 -0.00 0.01 -0.19 0.00 6 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 0.02 -0.01 0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 0.10 -0.06 0.19 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.12 0.01 -0.19 -0.00 9 1 0.00 0.00 -0.01 0.01 -0.00 0.76 0.36 -0.34 0.01 10 1 0.00 0.00 -0.00 -0.00 -0.01 -0.63 0.20 0.39 -0.01 11 7 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 12 1 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.04 0.01 0.03 13 1 -0.02 0.00 -0.01 -0.00 0.01 -0.01 0.02 0.00 0.04 14 1 -0.00 0.00 -0.68 0.00 0.00 0.00 0.32 -0.31 -0.01 15 1 0.01 0.00 0.71 -0.00 -0.00 0.01 0.21 0.39 0.01 16 1 -0.00 0.00 0.03 -0.00 0.00 0.00 -0.04 0.05 0.00 17 1 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.01 0.01 0.00 18 1 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 22 23 24 A A A Frequencies -- 1085.5152 1104.5228 1163.2403 Red. masses -- 5.4833 1.4646 1.1867 Frc consts -- 3.8068 1.0528 0.9461 IR Inten -- 53.5816 6.0199 9.6197 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.30 -0.00 -0.03 0.01 -0.00 -0.01 -0.01 0.00 2 8 -0.21 0.29 0.00 0.01 -0.03 -0.00 -0.01 0.00 -0.00 3 6 -0.23 0.01 -0.00 0.02 0.05 0.00 0.01 0.01 0.00 4 6 0.01 0.03 0.00 0.06 -0.03 0.00 0.04 -0.01 0.00 5 6 0.05 0.03 0.00 -0.02 -0.09 -0.00 -0.05 -0.00 -0.00 6 6 0.01 0.03 -0.00 -0.01 0.10 -0.00 0.00 -0.02 0.00 7 6 0.12 -0.07 0.00 0.03 -0.05 0.00 0.06 0.03 0.00 8 6 -0.01 -0.08 -0.00 -0.04 -0.04 -0.00 -0.04 -0.02 -0.00 9 1 0.24 -0.20 0.00 -0.41 0.11 0.00 -0.41 0.14 0.00 10 1 0.30 0.05 -0.02 0.15 0.03 -0.02 0.45 0.33 -0.00 11 7 -0.03 0.02 0.01 -0.01 0.07 0.00 0.01 -0.06 -0.00 12 1 0.13 -0.04 0.00 0.54 -0.07 0.11 -0.34 0.04 -0.07 13 1 -0.20 -0.07 -0.07 -0.51 -0.21 -0.11 0.32 0.12 0.07 14 1 0.10 0.02 -0.00 -0.13 -0.06 0.02 -0.40 0.13 -0.00 15 1 0.25 0.23 0.00 0.29 0.14 -0.00 0.21 0.11 -0.00 16 1 0.19 -0.19 -0.00 -0.06 0.07 0.00 -0.04 0.05 0.00 17 1 0.21 -0.23 0.02 0.04 0.01 0.01 0.03 -0.01 0.01 18 1 0.21 -0.22 -0.02 0.04 0.00 -0.01 0.03 -0.01 -0.01 25 26 27 A A A Frequencies -- 1186.4835 1208.4310 1218.8644 Red. masses -- 1.2714 1.1404 1.3988 Frc consts -- 1.0546 0.9812 1.2244 IR Inten -- 0.8022 2.0937 9.2115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.14 0.03 0.00 0.00 -0.09 -0.11 -0.00 2 8 0.00 0.00 -0.06 -0.03 0.00 -0.00 0.01 0.06 0.00 3 6 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.07 0.04 0.00 4 6 -0.00 0.00 0.00 -0.05 -0.02 -0.00 -0.01 -0.02 -0.00 5 6 -0.00 0.00 -0.00 0.05 -0.02 0.00 -0.00 -0.02 0.00 6 6 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 0.03 0.04 0.00 -0.02 0.01 -0.00 8 6 0.00 -0.00 0.00 -0.03 0.02 -0.00 0.02 -0.00 0.00 9 1 0.00 -0.00 -0.01 -0.42 0.18 0.00 0.00 0.01 -0.00 10 1 -0.00 -0.00 -0.00 0.30 0.25 -0.01 -0.07 -0.02 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 0.05 -0.00 0.01 -0.03 0.00 -0.01 13 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.02 0.01 0.01 14 1 0.00 0.00 0.00 0.55 -0.21 -0.01 0.02 -0.03 -0.00 15 1 0.00 0.00 -0.02 -0.42 -0.30 0.00 -0.23 -0.20 -0.00 16 1 -0.00 0.00 -0.26 0.06 -0.07 -0.00 -0.41 0.60 0.00 17 1 0.39 -0.52 -0.18 -0.07 0.00 -0.01 0.40 -0.07 0.08 18 1 -0.38 0.52 -0.18 -0.07 0.00 0.01 0.40 -0.07 -0.08 28 29 30 A A A Frequencies -- 1287.4803 1311.9170 1347.9879 Red. masses -- 2.9850 5.0058 1.6722 Frc consts -- 2.9153 5.0762 1.7902 IR Inten -- 297.7518 0.0506 14.4280 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 -0.00 -0.05 0.05 0.00 0.04 0.01 0.00 2 8 -0.19 0.01 -0.00 0.13 -0.02 0.00 -0.04 -0.03 -0.00 3 6 0.26 -0.03 0.00 -0.17 0.06 -0.00 0.02 0.19 0.00 4 6 0.04 0.09 0.00 -0.19 0.00 -0.00 0.02 -0.02 -0.00 5 6 -0.05 -0.05 -0.00 0.20 -0.00 0.00 0.07 -0.06 0.00 6 6 0.14 -0.01 -0.01 0.38 0.12 -0.01 -0.02 0.00 0.00 7 6 -0.00 0.08 0.00 0.08 -0.02 0.00 -0.07 -0.07 -0.00 8 6 0.01 -0.03 0.00 -0.05 -0.12 0.00 0.01 -0.01 -0.00 9 1 -0.31 0.11 -0.00 -0.33 -0.03 -0.00 0.42 -0.19 0.00 10 1 -0.49 -0.29 0.00 -0.11 -0.19 -0.00 0.37 0.27 -0.00 11 7 -0.06 -0.00 0.01 -0.20 -0.04 0.01 0.01 0.01 -0.00 12 1 -0.08 -0.01 -0.01 -0.47 0.00 -0.09 0.06 -0.00 0.00 13 1 -0.18 -0.06 -0.04 -0.23 -0.03 -0.02 -0.03 -0.01 -0.00 14 1 -0.38 0.08 0.00 -0.28 0.21 -0.00 -0.43 0.13 0.00 15 1 -0.25 -0.13 -0.00 -0.26 -0.03 0.00 -0.40 -0.34 -0.00 16 1 0.09 -0.05 -0.00 -0.01 -0.03 0.00 0.06 -0.05 -0.00 17 1 -0.24 0.03 -0.01 0.10 -0.00 -0.00 -0.11 0.01 -0.03 18 1 -0.24 0.03 0.01 0.11 -0.01 0.00 -0.11 0.01 0.02 31 32 33 A A A Frequencies -- 1379.8960 1488.5699 1500.3767 Red. masses -- 3.1188 2.8250 1.2149 Frc consts -- 3.4989 3.6882 1.6114 IR Inten -- 26.0319 0.4968 21.1903 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.04 -0.00 0.00 0.07 -0.07 -0.00 2 8 -0.07 0.00 -0.00 -0.02 0.04 0.00 0.03 -0.01 -0.00 3 6 0.05 0.13 0.00 0.04 -0.15 -0.00 0.00 -0.02 -0.00 4 6 -0.11 -0.12 -0.00 -0.14 0.03 -0.00 -0.05 -0.02 -0.00 5 6 0.08 -0.06 0.00 0.18 0.03 0.00 0.02 0.02 0.00 6 6 -0.09 0.22 0.00 -0.00 -0.15 0.00 0.02 -0.01 -0.00 7 6 -0.12 -0.06 -0.00 -0.17 -0.00 -0.00 -0.02 -0.02 0.00 8 6 0.21 -0.07 0.00 0.15 0.06 0.00 -0.01 0.02 -0.00 9 1 -0.35 0.16 -0.00 -0.22 0.24 -0.00 0.06 -0.00 0.00 10 1 -0.25 -0.15 0.00 0.22 0.32 -0.00 0.10 0.07 -0.00 11 7 0.04 -0.05 -0.00 -0.00 0.06 -0.00 -0.01 0.01 0.00 12 1 -0.32 0.04 -0.08 0.27 -0.02 0.05 0.02 -0.00 -0.00 13 1 0.39 0.15 0.09 -0.23 -0.08 -0.05 -0.04 -0.01 -0.01 14 1 0.20 -0.11 -0.00 -0.42 0.27 0.00 0.04 0.02 -0.00 15 1 0.39 0.24 0.00 0.12 0.25 0.00 0.15 0.13 0.00 16 1 0.07 -0.10 -0.00 0.06 -0.19 -0.00 -0.23 0.57 0.01 17 1 -0.06 0.01 -0.00 0.19 0.01 0.03 -0.44 0.24 0.14 18 1 -0.06 0.01 0.00 0.19 0.01 -0.03 -0.45 0.24 -0.13 34 35 36 A A A Frequencies -- 1519.2506 1536.9402 1569.5760 Red. masses -- 1.0485 1.0692 2.4669 Frc consts -- 1.4259 1.4880 3.5808 IR Inten -- 4.7609 48.8967 203.4420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.06 -0.03 -0.05 -0.00 -0.02 0.03 0.00 2 8 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.05 0.01 -0.00 3 6 0.00 0.00 -0.00 0.02 0.01 0.00 0.18 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.08 -0.09 -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 0.02 0.01 -0.00 0.17 0.03 -0.00 7 6 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 -0.11 0.00 8 6 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.10 0.09 -0.00 9 1 -0.00 0.00 -0.00 0.06 -0.03 0.00 0.38 -0.10 0.00 10 1 -0.00 -0.00 -0.00 0.03 0.01 -0.00 0.37 0.22 -0.00 11 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.01 12 1 -0.00 0.00 0.00 -0.02 0.00 -0.01 -0.11 0.01 -0.02 13 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.09 -0.03 -0.02 14 1 -0.00 0.00 0.00 0.05 -0.02 -0.00 0.38 -0.10 -0.00 15 1 -0.00 -0.00 -0.03 0.01 -0.01 0.00 0.37 0.23 0.00 16 1 0.00 -0.01 0.73 0.11 -0.31 0.00 0.04 -0.13 -0.00 17 1 0.48 0.05 0.07 0.19 0.50 0.39 0.12 -0.20 -0.14 18 1 -0.47 -0.06 0.07 0.18 0.51 -0.39 0.12 -0.20 0.13 37 38 39 A A A Frequencies -- 1642.9971 1681.9217 1697.5504 Red. masses -- 6.3505 2.3525 1.5858 Frc consts -- 10.1003 3.9209 2.6925 IR Inten -- 4.1346 16.1429 44.2960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 2 8 0.02 0.03 0.00 0.02 -0.00 0.00 0.01 -0.00 -0.00 3 6 0.01 -0.35 -0.00 -0.11 -0.00 -0.00 -0.06 0.00 -0.00 4 6 0.10 0.24 0.00 0.13 0.05 0.00 0.07 0.03 -0.00 5 6 0.09 -0.20 -0.00 -0.15 0.03 0.00 -0.09 0.02 -0.00 6 6 -0.04 0.38 0.00 0.10 -0.01 -0.01 0.09 -0.00 0.02 7 6 -0.08 -0.22 -0.00 -0.15 -0.05 0.00 -0.08 -0.03 -0.00 8 6 -0.09 0.18 0.00 0.16 -0.03 0.00 0.09 -0.02 0.00 9 1 0.21 0.07 0.00 -0.16 0.11 -0.00 -0.09 0.06 0.00 10 1 0.28 0.04 -0.00 0.13 0.15 -0.00 0.05 0.08 0.00 11 7 0.01 -0.06 -0.00 0.05 0.01 -0.01 -0.10 -0.01 0.02 12 1 -0.27 0.02 -0.06 -0.49 0.27 0.19 0.55 -0.33 -0.24 13 1 0.26 0.10 0.06 -0.43 -0.41 0.17 0.42 0.46 -0.24 14 1 -0.26 -0.07 0.00 0.18 -0.09 -0.00 0.09 -0.05 0.00 15 1 -0.37 -0.09 -0.00 -0.11 -0.13 -0.00 -0.06 -0.07 0.00 16 1 -0.05 0.07 0.00 -0.01 0.04 -0.00 -0.00 0.02 0.00 17 1 -0.00 -0.00 0.00 -0.04 0.03 0.02 -0.02 0.01 0.01 18 1 -0.00 -0.00 -0.00 -0.04 0.03 -0.02 -0.02 0.01 -0.01 40 41 42 A A A Frequencies -- 3014.5525 3068.9008 3149.6357 Red. masses -- 1.0354 1.1062 1.0987 Frc consts -- 5.5438 6.1385 6.4215 IR Inten -- 61.8134 52.5366 31.2496 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 0.01 0.02 0.00 15 1 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.02 -0.03 0.00 16 1 0.25 0.12 0.00 -0.01 -0.00 -0.02 0.87 0.41 0.00 17 1 -0.08 -0.38 0.57 -0.09 -0.40 0.56 0.01 0.09 -0.15 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 -- 3173.5863 3175.3711 3211.3299 Red. masses -- 1.0891 1.0885 1.0928 Frc consts -- 6.4627 6.4667 6.6397 IR Inten -- 20.2918 21.6806 8.5963 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 0.00 0.01 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 0.00 0.02 0.00 -0.03 -0.08 -0.00 9 1 -0.00 -0.01 -0.00 -0.09 -0.22 -0.00 0.37 0.90 0.00 10 1 -0.09 0.12 -0.00 -0.58 0.76 -0.01 -0.14 0.18 -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 -0.05 -0.13 -0.00 -0.01 -0.02 -0.00 15 1 0.10 -0.14 0.00 -0.03 0.04 -0.00 -0.01 0.01 -0.00 16 1 -0.02 -0.01 -0.00 0.01 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 -- 3220.9679 3532.8725 3628.9156 Red. masses -- 1.0910 1.0483 1.0969 Frc consts -- 6.6686 7.7091 8.5104 IR Inten -- 12.1396 5.5867 5.1494 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 0.00 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 -0.24 0.22 0.62 -0.26 13 1 0.00 0.00 -0.00 0.37 -0.55 -0.26 -0.37 0.52 0.28 14 1 0.06 0.16 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 0.02 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 -- 371.550903 1833.195139 2191.245778 X 0.999865 -0.015835 -0.004298 Y 0.015827 0.999873 -0.001936 Z 0.004328 0.001868 0.999989 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23311 0.04725 0.03953 Rotational constants (GHZ): 4.85732 0.98448 0.82361 Zero-point vibrational energy 394135.1 (Joules/Mol) 94.20055 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.26 223.35 333.87 343.88 368.74 (Kelvin) 529.66 534.43 610.61 619.54 754.35 766.00 945.36 964.41 1030.03 1088.71 1163.25 1200.95 1234.98 1310.16 1346.57 1478.16 1561.81 1589.16 1673.64 1707.09 1738.66 1753.67 1852.40 1887.56 1939.45 1985.36 2141.72 2158.71 2185.86 2211.31 2258.27 2363.91 2419.91 2442.40 4337.27 4415.46 4531.62 4566.08 4568.65 4620.39 4634.25 5083.02 5221.20 Zero-point correction= 0.150118 (Hartree/Particle) Thermal correction to Energy= 0.158495 Thermal correction to Enthalpy= 0.159439 Thermal correction to Gibbs Free Energy= 0.117286 Sum of electronic and zero-point Energies= -401.971319 Sum of electronic and thermal Energies= -401.962942 Sum of electronic and thermal Enthalpies= -401.961998 Sum of electronic and thermal Free Energies= -402.004151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.457 32.225 88.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.337 Rotational 0.889 2.981 28.791 Vibrational 97.680 26.263 19.589 Vibration 1 0.599 1.964 3.958 Vibration 2 0.620 1.897 2.607 Vibration 3 0.653 1.792 1.863 Vibration 4 0.657 1.781 1.810 Vibration 5 0.666 1.752 1.687 Vibration 6 0.741 1.538 1.088 Vibration 7 0.743 1.531 1.074 Vibration 8 0.786 1.417 0.877 Vibration 9 0.792 1.404 0.857 Vibration 10 0.879 1.196 0.600 Vibration 11 0.887 1.178 0.582 Q Log10(Q) Ln(Q) Total Bot 0.112727D-53 -53.947971 -124.219794 Total V=0 0.126332D+16 15.101513 34.772519 Vib (Bot) 0.480342D-67 -67.318449 -155.006458 Vib (Bot) 1 0.266438D+01 0.425596 0.979970 Vib (Bot) 2 0.130418D+01 0.115336 0.265571 Vib (Bot) 3 0.848006D+00 -0.071601 -0.164867 Vib (Bot) 4 0.820753D+00 -0.085788 -0.197533 Vib (Bot) 5 0.759246D+00 -0.119617 -0.275429 Vib (Bot) 6 0.495176D+00 -0.305240 -0.702841 Vib (Bot) 7 0.489654D+00 -0.310111 -0.714057 Vib (Bot) 8 0.412345D+00 -0.384740 -0.885896 Vib (Bot) 9 0.404448D+00 -0.393137 -0.905231 Vib (Bot) 10 0.306647D+00 -0.513361 -1.182058 Vib (Bot) 11 0.299725D+00 -0.523277 -1.204889 Vib (V=0) 0.538313D+02 1.731035 3.985854 Vib (V=0) 1 0.321089D+01 0.506625 1.166547 Vib (V=0) 2 0.189674D+01 0.278007 0.640135 Vib (V=0) 3 0.148444D+01 0.171562 0.395035 Vib (V=0) 4 0.146106D+01 0.164668 0.379162 Vib (V=0) 5 0.140910D+01 0.148941 0.342948 Vib (V=0) 6 0.120370D+01 0.080520 0.185404 Vib (V=0) 7 0.119983D+01 0.079119 0.182179 Vib (V=0) 8 0.114810D+01 0.059978 0.138105 Vib (V=0) 9 0.114310D+01 0.058084 0.133744 Vib (V=0) 10 0.108654D+01 0.036047 0.083001 Vib (V=0) 11 0.108295D+01 0.034610 0.079692 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.536629D+08 7.729674 17.798232 Rotational 0.437325D+06 5.640805 12.988433 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005479 -0.000003117 0.000000386 2 8 -0.000018180 0.000001495 -0.000003474 3 6 0.000037025 -0.000000138 -0.000010972 4 6 -0.000015598 -0.000000792 0.000011791 5 6 -0.000012252 -0.000001652 0.000021082 6 6 0.000020408 -0.000006977 -0.000015877 7 6 -0.000031350 -0.000004644 -0.000021730 8 6 0.000028717 -0.000000841 0.000029854 9 1 -0.000011002 0.000001809 -0.000009215 10 1 0.000006841 0.000005723 0.000006029 11 7 -0.000025025 0.000001427 -0.000011680 12 1 0.000007570 -0.000001024 0.000001133 13 1 0.000004626 0.000001050 0.000005747 14 1 0.000007996 0.000004929 0.000001714 15 1 -0.000003714 0.000001742 -0.000003302 16 1 -0.000000047 -0.000000378 0.000006597 17 1 0.000004350 0.000006071 -0.000003739 18 1 0.000005114 -0.000004683 -0.000004344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037025 RMS 0.000012376 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025422 RMS 0.000006663 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 --- 0.00311 0.00346 0.01369 0.01659 0.01732 Eigenvalues --- 0.01837 0.02086 0.02182 0.02364 0.02583 Eigenvalues --- 0.02656 0.02722 0.02902 0.09102 0.09166 Eigenvalues --- 0.11068 0.11610 0.11907 0.12799 0.13546 Eigenvalues --- 0.14232 0.15339 0.17629 0.18752 0.18798 Eigenvalues --- 0.19157 0.19892 0.20686 0.22571 0.28691 Eigenvalues --- 0.32633 0.32731 0.33728 0.34652 0.35321 Eigenvalues --- 0.35527 0.35967 0.36515 0.37446 0.39342 Eigenvalues --- 0.41548 0.43100 0.45776 0.46020 0.46585 Eigenvalues --- 0.47517 0.50098 0.53538 Angle between quadratic step and forces= 69.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026676 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67354 0.00000 0.00000 0.00000 0.00000 2.67354 R2 2.06366 -0.00000 0.00000 -0.00001 -0.00001 2.06366 R3 2.07719 0.00001 0.00000 0.00003 0.00003 2.07722 R4 2.07701 0.00001 0.00000 0.00002 0.00002 2.07703 R5 2.59433 0.00002 0.00000 0.00005 0.00005 2.59438 R6 2.64063 -0.00002 0.00000 -0.00008 -0.00008 2.64055 R7 2.64774 0.00000 0.00000 0.00004 0.00004 2.64778 R8 2.64195 0.00000 0.00000 0.00002 0.00002 2.64198 R9 2.04906 0.00000 0.00000 0.00001 0.00001 2.04907 R10 2.64432 -0.00002 0.00000 -0.00006 -0.00006 2.64426 R11 2.05609 0.00001 0.00000 0.00002 0.00002 2.05611 R12 2.65756 0.00000 0.00000 0.00005 0.00005 2.65760 R13 2.66012 -0.00001 0.00000 -0.00007 -0.00007 2.66005 R14 2.62387 -0.00003 0.00000 -0.00009 -0.00009 2.62378 R15 2.05599 0.00001 0.00000 0.00002 0.00002 2.05600 R16 2.05184 0.00001 0.00000 0.00002 0.00002 2.05186 R17 1.91560 0.00001 0.00000 0.00000 0.00000 1.91560 R18 1.91565 0.00001 0.00000 0.00000 0.00000 1.91565 A1 1.85162 -0.00001 0.00000 -0.00005 -0.00005 1.85157 A2 1.95066 0.00000 0.00000 0.00002 0.00002 1.95068 A3 1.95041 0.00000 0.00000 0.00001 0.00001 1.95042 A4 1.90470 0.00000 0.00000 0.00001 0.00001 1.90471 A5 1.90508 0.00000 0.00000 0.00003 0.00003 1.90511 A6 1.90015 -0.00000 0.00000 -0.00002 -0.00002 1.90013 A7 2.05578 0.00001 0.00000 0.00000 0.00000 2.05579 A8 2.18267 0.00001 0.00000 0.00003 0.00003 2.18270 A9 2.02355 -0.00001 0.00000 -0.00006 -0.00006 2.02348 A10 2.07697 0.00000 0.00000 0.00004 0.00004 2.07700 A11 2.09588 -0.00000 0.00000 -0.00003 -0.00003 2.09585 A12 2.11281 -0.00000 0.00000 -0.00002 -0.00002 2.11279 A13 2.07449 0.00001 0.00000 0.00004 0.00004 2.07453 A14 2.11773 0.00000 0.00000 0.00000 0.00000 2.11774 A15 2.07890 0.00000 0.00000 0.00003 0.00003 2.07893 A16 2.08654 -0.00001 0.00000 -0.00004 -0.00004 2.08650 A17 2.05884 0.00000 0.00000 0.00001 0.00001 2.05885 A18 2.11581 0.00000 0.00000 0.00004 0.00004 2.11585 A19 2.10723 -0.00000 0.00000 -0.00005 -0.00005 2.10718 A20 2.11150 -0.00000 0.00000 -0.00001 -0.00001 2.11149 A21 2.08616 -0.00001 0.00000 -0.00008 -0.00008 2.08608 A22 2.08551 0.00001 0.00000 0.00009 0.00009 2.08560 A23 2.10545 -0.00000 0.00000 -0.00002 -0.00002 2.10543 A24 2.06947 -0.00001 0.00000 -0.00012 -0.00012 2.06935 A25 2.10826 0.00001 0.00000 0.00014 0.00014 2.10840 A26 1.98418 0.00001 0.00000 0.00010 0.00010 1.98428 A27 1.98390 0.00001 0.00000 0.00012 0.00012 1.98402 A28 1.92067 -0.00001 0.00000 0.00004 0.00004 1.92071 D1 3.13708 -0.00000 0.00000 -0.00032 -0.00032 3.13677 D2 -1.07187 -0.00000 0.00000 -0.00033 -0.00033 -1.07220 D3 1.06253 0.00000 0.00000 -0.00033 -0.00033 1.06220 D4 0.00782 0.00000 0.00000 0.00035 0.00035 0.00817 D5 -3.13630 0.00000 0.00000 0.00030 0.00030 -3.13600 D6 3.13811 0.00000 0.00000 0.00005 0.00005 3.13815 D7 -0.00026 0.00000 0.00000 0.00012 0.00012 -0.00015 D8 -0.00089 0.00000 0.00000 0.00010 0.00010 -0.00079 D9 -3.13925 0.00000 0.00000 0.00016 0.00016 -3.13909 D10 -3.13984 -0.00000 0.00000 -0.00008 -0.00008 -3.13992 D11 0.00058 -0.00000 0.00000 -0.00009 -0.00009 0.00049 D12 -0.00061 -0.00000 0.00000 -0.00012 -0.00012 -0.00074 D13 3.13980 -0.00000 0.00000 -0.00013 -0.00013 3.13967 D14 0.00145 0.00000 0.00000 0.00004 0.00004 0.00148 D15 3.13712 0.00000 0.00000 0.00012 0.00012 3.13724 D16 3.13988 -0.00000 0.00000 -0.00003 -0.00003 3.13986 D17 -0.00763 0.00000 0.00000 0.00006 0.00006 -0.00757 D18 -0.00048 -0.00000 0.00000 -0.00015 -0.00015 -0.00063 D19 3.08659 -0.00000 0.00000 -0.00009 -0.00009 3.08649 D20 -3.13612 -0.00000 0.00000 -0.00024 -0.00024 -3.13636 D21 -0.04906 -0.00000 0.00000 -0.00018 -0.00018 -0.04924 D22 -0.00104 0.00000 0.00000 0.00013 0.00013 -0.00092 D23 3.13492 0.00000 0.00000 0.00022 0.00022 3.13514 D24 -3.08838 0.00000 0.00000 0.00007 0.00007 -3.08832 D25 0.04758 0.00000 0.00000 0.00016 0.00016 0.04774 D26 0.47600 -0.00000 0.00000 -0.00055 -0.00055 0.47544 D27 2.69150 0.00000 0.00000 -0.00030 -0.00030 2.69119 D28 -2.72163 -0.00000 0.00000 -0.00049 -0.00049 -2.72213 D29 -0.50613 0.00000 0.00000 -0.00024 -0.00024 -0.50638 D30 0.00160 -0.00000 0.00000 0.00001 0.00001 0.00161 D31 -3.13879 0.00000 0.00000 0.00002 0.00002 -3.13877 D32 -3.13436 -0.00000 0.00000 -0.00008 -0.00008 -3.13445 D33 0.00843 -0.00000 0.00000 -0.00007 -0.00007 0.00836 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001244 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-1.376926D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4148 -DE/DX = 0.0 ! ! R2 R(1,16) 1.092 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0992 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3729 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3974 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4011 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3981 -DE/DX = 0.0 ! ! R9 R(4,15) 1.0843 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3993 -DE/DX = 0.0 ! ! R11 R(5,14) 1.088 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4063 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4077 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3885 -DE/DX = 0.0 ! ! R15 R(7,10) 1.088 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0858 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0137 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0137 -DE/DX = 0.0 ! ! A1 A(2,1,16) 106.0902 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.7647 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.7502 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.131 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.1529 -DE/DX = 0.0 ! ! A6 A(17,1,18) 108.8704 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.7877 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.0578 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.9407 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.0013 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.085 -DE/DX = 0.0 ! ! A12 A(3,4,15) 121.0551 -DE/DX = 0.0 ! ! A13 A(5,4,15) 118.8597 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.3371 -DE/DX = 0.0 ! ! A15 A(4,5,14) 119.1122 -DE/DX = 0.0 ! ! A16 A(6,5,14) 119.5499 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.9628 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.2269 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.7354 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9801 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.5281 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.491 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.6335 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.572 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.7944 -DE/DX = 0.0 ! ! A26 A(6,11,12) 113.6851 -DE/DX = 0.0 ! ! A27 A(6,11,13) 113.6689 -DE/DX = 0.0 ! ! A28 A(12,11,13) 110.0462 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 179.7416 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) -61.4136 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 60.8784 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.4479 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.697 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.8002 -DE/DX = 0.0 ! ! D7 D(2,3,4,15) -0.015 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0508 -DE/DX = 0.0 ! ! D9 D(8,3,4,15) -179.866 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.8996 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.033 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.0352 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.8974 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0828 -DE/DX = 0.0 ! ! D15 D(3,4,5,14) 179.7436 -DE/DX = 0.0 ! ! D16 D(15,4,5,6) 179.902 -DE/DX = 0.0 ! ! D17 D(15,4,5,14) -0.4371 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.0273 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 176.8483 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) -179.6866 -DE/DX = 0.0 ! ! D21 D(14,5,6,11) -2.8111 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0597 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.6176 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -176.9514 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 2.726 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 27.2726 -DE/DX = 0.0 ! ! D27 D(5,6,11,13) 154.2113 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -155.9381 -DE/DX = 0.0 ! ! D29 D(7,6,11,13) -28.9994 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0917 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.8394 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) -179.5857 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.4832 -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 0.713396D+00 0.181327D+01 0.604842D+01 x 0.466127D+00 0.118478D+01 0.395199D+01 y 0.493752D+00 0.125499D+01 0.418620D+01 z -0.218788D+00 -0.556103D+00 -0.185496D+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 0.817363D+02 0.121121D+02 0.134765D+02 aniso 0.745407D+02 0.110458D+02 0.122901D+02 xx 0.106127D+03 0.157264D+02 0.174980D+02 yx 0.191382D+01 0.283598D+00 0.315546D+00 yy 0.367108D+02 0.543998D+01 0.605279D+01 zx 0.180118D+02 0.266907D+01 0.296974D+01 zy -0.142716D+00 -0.211483D-01 -0.235307D-01 zz 0.102371D+03 0.151698D+02 0.168787D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03729983 -0.00413179 -0.03229755 8 1.71897480 -1.83538908 -0.87479282 6 4.04809154 -1.89246198 0.26648362 6 4.82153287 -0.28830143 2.21619765 6 7.24402931 -0.52488965 3.24354798 6 8.94141173 -2.34877474 2.35767383 6 8.13843078 -3.94870848 0.39348569 6 5.73383493 -3.72562522 -0.63258539 1 5.11805634 -4.96717304 -2.14566859 1 9.42345067 -5.37618557 -0.34008070 7 11.42088643 -2.50269625 3.30884564 1 11.59876127 -1.85354082 5.10229778 1 12.19338699 -4.24961367 3.16317799 1 7.81791520 0.74510615 4.75526538 1 3.56687291 1.14959863 2.96246673 1 -1.73565391 -0.27297969 -1.17335461 1 -0.51631522 -0.26138389 1.97246735 1 0.67205099 1.92800999 -0.31090458 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.713396D+00 0.181327D+01 0.604842D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.713396D+00 0.181327D+01 0.604842D+01 Dipole polarizability, Alpha (dipole orientation). 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THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 6 minutes 50.4 seconds. Elapsed time: 0 days 0 hours 6 minutes 51.8 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 08:01:41 2024.