Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610479/Gau-32189.inp" -scrdir="/scratch/webmo-5066/610479/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 32190. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 9-Apr-2019 ****************************************** -------------------------------------------- #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; ------- C6H7O2N ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 O 1 B5 2 A4 3 D3 0 O 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 C 2 B9 3 A8 4 D7 0 N 10 B10 2 A9 3 D8 0 H 11 B11 10 A10 2 D9 0 H 11 B12 10 A11 2 D10 0 H 10 B13 2 A12 3 D11 0 H 10 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.50843 B2 1.33523 B3 1.51271 B4 1.51791 B5 1.42221 B6 1.2076 B7 1.11508 B8 1.10146 B9 1.48744 B10 1.43823 B11 1.01974 B12 1.01984 B13 1.11398 B14 1.11355 B15 1.1173 A1 95.24695 A2 95.05596 A3 117.9631 A4 117.66838 A5 134.04724 A6 121.78897 A7 133.66797 A8 133.88137 A9 111.20716 A10 110.37098 A11 111.16494 A12 109.74992 A13 108.87227 A14 121.64821 D1 -1.14373 D2 -75.42667 D3 88.83824 D4 -102.30836 D5 114.43322 D6 179.13254 D7 -179.86147 D8 1.16239 D9 -52.72377 D10 -170.02439 D11 122.18823 D12 -118.636 D13 -116.40308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5084 estimate D2E/DX2 ! ! R2 R(1,4) 1.6068 estimate D2E/DX2 ! ! R3 R(1,6) 1.4222 estimate D2E/DX2 ! ! R4 R(1,16) 1.1173 estimate D2E/DX2 ! ! R5 R(2,3) 1.3352 estimate D2E/DX2 ! ! R6 R(2,10) 1.4874 estimate D2E/DX2 ! ! R7 R(3,4) 1.5127 estimate D2E/DX2 ! ! R8 R(3,9) 1.1015 estimate D2E/DX2 ! ! R9 R(4,5) 1.5179 estimate D2E/DX2 ! ! R10 R(4,8) 1.1151 estimate D2E/DX2 ! ! R11 R(5,6) 1.3718 estimate D2E/DX2 ! ! R12 R(5,7) 1.2076 estimate D2E/DX2 ! ! R13 R(10,11) 1.4382 estimate D2E/DX2 ! ! R14 R(10,14) 1.114 estimate D2E/DX2 ! ! R15 R(10,15) 1.1135 estimate D2E/DX2 ! ! R16 R(11,12) 1.0197 estimate D2E/DX2 ! ! R17 R(11,13) 1.0198 estimate D2E/DX2 ! ! A1 A(2,1,4) 84.9115 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.6684 estimate D2E/DX2 ! ! A3 A(2,1,16) 121.6482 estimate D2E/DX2 ! ! A4 A(4,1,6) 90.3855 estimate D2E/DX2 ! ! A5 A(4,1,16) 115.9639 estimate D2E/DX2 ! ! A6 A(6,1,16) 115.9959 estimate D2E/DX2 ! ! A7 A(1,2,3) 95.247 estimate D2E/DX2 ! ! A8 A(1,2,10) 130.8581 estimate D2E/DX2 ! ! A9 A(3,2,10) 133.8814 estimate D2E/DX2 ! ! A10 A(2,3,4) 95.056 estimate D2E/DX2 ! ! A11 A(2,3,9) 133.668 estimate D2E/DX2 ! ! A12 A(4,3,9) 131.2754 estimate D2E/DX2 ! ! A13 A(1,4,3) 84.766 estimate D2E/DX2 ! ! A14 A(1,4,5) 80.6451 estimate D2E/DX2 ! ! A15 A(1,4,8) 112.5614 estimate D2E/DX2 ! ! A16 A(3,4,5) 117.9631 estimate D2E/DX2 ! ! A17 A(3,4,8) 121.789 estimate D2E/DX2 ! ! A18 A(5,4,8) 119.5151 estimate D2E/DX2 ! ! A19 A(4,5,6) 96.1916 estimate D2E/DX2 ! ! A20 A(4,5,7) 134.0472 estimate D2E/DX2 ! ! A21 A(6,5,7) 129.7598 estimate D2E/DX2 ! ! A22 A(1,6,5) 92.7653 estimate D2E/DX2 ! ! A23 A(2,10,11) 111.2072 estimate D2E/DX2 ! ! A24 A(2,10,14) 109.7499 estimate D2E/DX2 ! ! A25 A(2,10,15) 108.8723 estimate D2E/DX2 ! ! A26 A(11,10,14) 109.2697 estimate D2E/DX2 ! ! A27 A(11,10,15) 108.7465 estimate D2E/DX2 ! ! A28 A(14,10,15) 108.9563 estimate D2E/DX2 ! ! A29 A(10,11,12) 110.371 estimate D2E/DX2 ! ! A30 A(10,11,13) 111.1649 estimate D2E/DX2 ! ! A31 A(12,11,13) 105.9792 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 1.0768 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 179.8549 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 88.8382 estimate D2E/DX2 ! ! D4 D(6,1,2,10) -92.3837 estimate D2E/DX2 ! ! D5 D(16,1,2,3) -116.4031 estimate D2E/DX2 ! ! D6 D(16,1,2,10) 62.375 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.9504 estimate D2E/DX2 ! ! D8 D(2,1,4,5) 118.5417 estimate D2E/DX2 ! ! D9 D(2,1,4,8) -123.2793 estimate D2E/DX2 ! ! D10 D(6,1,4,3) -118.6996 estimate D2E/DX2 ! ! D11 D(6,1,4,5) 0.7925 estimate D2E/DX2 ! ! D12 D(6,1,4,8) 118.9715 estimate D2E/DX2 ! ! D13 D(16,1,4,3) 121.9072 estimate D2E/DX2 ! ! D14 D(16,1,4,5) -118.6006 estimate D2E/DX2 ! ! D15 D(16,1,4,8) -0.4216 estimate D2E/DX2 ! ! D16 D(2,1,6,5) -85.3217 estimate D2E/DX2 ! ! D17 D(4,1,6,5) -0.8662 estimate D2E/DX2 ! ! D18 D(16,1,6,5) 118.4991 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -1.1437 estimate D2E/DX2 ! ! D20 D(1,2,3,9) 179.1325 estimate D2E/DX2 ! ! D21 D(10,2,3,4) -179.8615 estimate D2E/DX2 ! ! D22 D(10,2,3,9) 0.4148 estimate D2E/DX2 ! ! D23 D(1,2,10,11) -177.1493 estimate D2E/DX2 ! ! D24 D(1,2,10,14) -56.1234 estimate D2E/DX2 ! ! D25 D(1,2,10,15) 63.0524 estimate D2E/DX2 ! ! D26 D(3,2,10,11) 1.1624 estimate D2E/DX2 ! ! D27 D(3,2,10,14) 122.1882 estimate D2E/DX2 ! ! D28 D(3,2,10,15) -118.636 estimate D2E/DX2 ! ! D29 D(2,3,4,1) 1.0737 estimate D2E/DX2 ! ! D30 D(2,3,4,5) -75.4267 estimate D2E/DX2 ! ! D31 D(2,3,4,8) 114.4332 estimate D2E/DX2 ! ! D32 D(9,3,4,1) -179.1922 estimate D2E/DX2 ! ! D33 D(9,3,4,5) 104.3074 estimate D2E/DX2 ! ! D34 D(9,3,4,8) -65.8327 estimate D2E/DX2 ! ! D35 D(1,4,5,6) -0.8264 estimate D2E/DX2 ! ! D36 D(1,4,5,7) 178.7689 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 78.0963 estimate D2E/DX2 ! ! D38 D(3,4,5,7) -102.3084 estimate D2E/DX2 ! ! D39 D(8,4,5,6) -111.5322 estimate D2E/DX2 ! ! D40 D(8,4,5,7) 68.0632 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 0.9223 estimate D2E/DX2 ! ! D42 D(7,5,6,1) -178.6993 estimate D2E/DX2 ! ! D43 D(2,10,11,12) -52.7238 estimate D2E/DX2 ! ! D44 D(2,10,11,13) -170.0244 estimate D2E/DX2 ! ! D45 D(14,10,11,12) -174.0309 estimate D2E/DX2 ! ! D46 D(14,10,11,13) 68.6685 estimate D2E/DX2 ! ! D47 D(15,10,11,12) 67.1493 estimate D2E/DX2 ! ! D48 D(15,10,11,13) -50.1513 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= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.508427 3 6 0 1.329636 0.000000 1.630532 4 6 0 1.600161 -0.030077 0.142511 5 6 0 1.393172 -1.342124 -0.592163 6 8 0 0.025538 -1.259326 -0.660410 7 8 0 2.136668 -2.198995 -1.006031 8 1 0 2.092513 0.821694 -0.382360 9 1 0 2.014129 0.012062 2.493395 10 6 0 -1.124747 0.023992 2.481494 11 7 0 -0.640861 0.080370 3.834702 12 1 0 0.032306 -0.667025 4.002399 13 1 0 -1.397124 -0.067859 4.502656 14 1 0 -1.773055 0.908486 2.285739 15 1 0 -1.729442 -0.902599 2.355972 16 1 0 -0.422955 0.851922 -0.586247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508427 0.000000 3 C 2.103941 1.335231 0.000000 4 C 1.606776 2.104078 1.512711 0.000000 5 C 2.023088 2.855645 2.597250 1.517913 0.000000 6 O 1.422215 2.508068 2.921470 2.152945 1.371837 7 O 3.226923 3.965278 3.526804 2.512209 1.207601 8 H 2.280349 2.937493 2.304104 1.115085 2.283682 9 H 3.205289 2.242103 1.101457 2.387426 3.426380 10 C 2.724600 1.487444 2.597827 3.591502 4.201614 11 N 3.888715 2.414274 2.957649 4.320492 5.075226 12 H 4.057729 2.581833 2.784554 4.214571 4.839186 13 H 4.714921 3.304841 3.960925 5.291126 5.946991 14 H 3.032107 2.138524 3.298687 4.105230 4.834518 15 H 3.058800 2.126967 3.270919 4.092305 4.316875 16 H 1.117295 2.300505 2.951518 2.324222 2.848191 6 7 8 9 10 6 O 0.000000 7 O 2.336515 0.000000 8 H 2.946241 3.084717 0.000000 9 H 3.939214 4.141229 2.988581 0.000000 10 C 3.583521 5.267004 4.380496 3.138921 0.000000 11 N 4.737606 6.028505 5.079814 2.975356 1.438227 12 H 4.700282 5.644435 5.068220 2.581836 2.032099 13 H 5.486421 6.882955 6.068959 3.959819 2.041500 14 H 4.076045 5.981482 4.697755 3.897366 1.113981 15 H 3.507958 5.284933 5.007893 3.856140 1.113545 16 H 2.159633 4.004496 2.523898 4.016085 3.254077 11 12 13 14 15 11 N 0.000000 12 H 1.019742 0.000000 13 H 1.019838 1.628658 0.000000 14 H 2.089719 2.947623 2.451386 0.000000 15 H 2.082759 2.422803 2.327119 1.812971 0.000000 16 H 4.493058 4.854908 5.262314 3.174000 3.666321 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 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 0.363857 0.835146 0.679716 2 6 0 -0.885827 0.104712 0.255327 3 6 0 -0.370132 -1.117596 0.406538 4 6 0 0.997586 -0.633253 0.834386 5 6 0 1.921808 -0.076869 -0.233467 6 8 0 1.317891 1.151366 -0.326524 7 8 0 2.878417 -0.514108 -0.826780 8 1 0 1.393636 -0.822500 1.859443 9 1 0 -0.771216 -2.134406 0.270755 10 6 0 -2.221310 0.617101 -0.152634 11 7 0 -3.135599 -0.462319 -0.412296 12 1 0 -2.727769 -1.121279 -1.075109 13 1 0 -3.993330 -0.121970 -0.846496 14 1 0 -2.637372 1.265859 0.651705 15 1 0 -2.107178 1.220686 -1.081420 16 1 0 0.386073 1.476337 1.594445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3860176 1.0003594 0.9419939 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.8691287410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 8.13D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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=64134385. 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) = -437.942056219 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0089 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19869 -19.14454 -14.32334 -10.32259 -10.26524 Alpha occ. eigenvalues -- -10.23041 -10.22032 -10.21784 -10.21546 -1.12048 Alpha occ. eigenvalues -- -1.03171 -0.90653 -0.86982 -0.73039 -0.67174 Alpha occ. eigenvalues -- -0.66751 -0.57580 -0.53161 -0.52935 -0.50359 Alpha occ. eigenvalues -- -0.48022 -0.46696 -0.45570 -0.44611 -0.41388 Alpha occ. eigenvalues -- -0.39891 -0.38171 -0.36846 -0.31370 -0.29857 Alpha occ. eigenvalues -- -0.29622 -0.25727 -0.24047 Alpha virt. eigenvalues -- -0.02203 0.01261 0.06497 0.08060 0.09305 Alpha virt. eigenvalues -- 0.11607 0.13656 0.14524 0.15158 0.16126 Alpha virt. eigenvalues -- 0.18211 0.20379 0.21687 0.25123 0.25530 Alpha virt. eigenvalues -- 0.32607 0.33385 0.35081 0.46469 0.47454 Alpha virt. eigenvalues -- 0.50993 0.51532 0.51665 0.53445 0.56867 Alpha virt. eigenvalues -- 0.57818 0.58579 0.60127 0.64270 0.64767 Alpha virt. eigenvalues -- 0.67451 0.70308 0.71743 0.72259 0.74242 Alpha virt. eigenvalues -- 0.75942 0.78981 0.80545 0.82337 0.83353 Alpha virt. eigenvalues -- 0.84495 0.86263 0.87757 0.89100 0.90595 Alpha virt. eigenvalues -- 0.91647 0.93811 0.96363 0.99080 1.02358 Alpha virt. eigenvalues -- 1.04983 1.06822 1.09188 1.15809 1.18436 Alpha virt. eigenvalues -- 1.20704 1.23995 1.31889 1.35952 1.40349 Alpha virt. eigenvalues -- 1.46491 1.48199 1.54300 1.58222 1.63090 Alpha virt. eigenvalues -- 1.64811 1.68069 1.69413 1.72314 1.75090 Alpha virt. eigenvalues -- 1.77857 1.80319 1.82237 1.86188 1.89272 Alpha virt. eigenvalues -- 1.90134 1.91886 1.97028 1.98799 2.02899 Alpha virt. eigenvalues -- 2.03405 2.06985 2.09401 2.11715 2.16661 Alpha virt. eigenvalues -- 2.23036 2.28837 2.30584 2.31128 2.37083 Alpha virt. eigenvalues -- 2.41049 2.43291 2.44596 2.48905 2.49658 Alpha virt. eigenvalues -- 2.57150 2.59554 2.63255 2.67232 2.72753 Alpha virt. eigenvalues -- 2.77898 2.79755 2.90401 2.97096 3.01827 Alpha virt. eigenvalues -- 3.07842 3.12616 3.77432 4.00357 4.07021 Alpha virt. eigenvalues -- 4.18708 4.25289 4.33833 4.49771 4.51454 Alpha virt. eigenvalues -- 4.74308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.116137 0.308787 -0.085092 0.253098 -0.121297 0.189443 2 C 0.308787 4.823427 0.659997 -0.082338 -0.011290 -0.032891 3 C -0.085092 0.659997 5.017205 0.275267 -0.005746 -0.000375 4 C 0.253098 -0.082338 0.275267 5.514296 0.275103 -0.166891 5 C -0.121297 -0.011290 -0.005746 0.275103 4.398190 0.249804 6 O 0.189443 -0.032891 -0.000375 -0.166891 0.249804 8.276653 7 O 0.004854 0.000229 -0.000398 -0.064860 0.606732 -0.050950 8 H -0.013801 -0.002624 -0.014923 0.330090 -0.017876 0.003777 9 H 0.012604 -0.044583 0.363583 -0.041107 -0.001019 -0.000255 10 C -0.056800 0.365725 -0.080567 0.017417 -0.000485 0.000171 11 N 0.002753 -0.042917 0.000847 -0.000175 0.000002 -0.000007 12 H 0.000044 -0.006533 0.003627 -0.000250 -0.000001 -0.000006 13 H -0.000163 0.005518 -0.000017 0.000007 0.000000 0.000001 14 H -0.001197 -0.026962 0.000804 -0.000476 -0.000004 -0.000060 15 H 0.001956 -0.044405 0.002095 0.000025 0.000065 0.000900 16 H 0.359664 -0.046995 0.006012 -0.028377 0.003990 -0.035625 7 8 9 10 11 12 1 C 0.004854 -0.013801 0.012604 -0.056800 0.002753 0.000044 2 C 0.000229 -0.002624 -0.044583 0.365725 -0.042917 -0.006533 3 C -0.000398 -0.014923 0.363583 -0.080567 0.000847 0.003627 4 C -0.064860 0.330090 -0.041107 0.017417 -0.000175 -0.000250 5 C 0.606732 -0.017876 -0.001019 -0.000485 0.000002 -0.000001 6 O -0.050950 0.003777 -0.000255 0.000171 -0.000007 -0.000006 7 O 7.945173 0.000152 0.000068 0.000004 -0.000000 0.000000 8 H 0.000152 0.539846 -0.000204 -0.000518 0.000006 0.000006 9 H 0.000068 -0.000204 0.562151 -0.004126 0.002295 0.000891 10 C 0.000004 -0.000518 -0.004126 4.999553 0.304283 -0.038754 11 N -0.000000 0.000006 0.002295 0.304283 6.928615 0.310573 12 H 0.000000 0.000006 0.000891 -0.038754 0.310573 0.461496 13 H -0.000000 -0.000000 -0.000098 -0.032585 0.313291 -0.032821 14 H 0.000000 0.000043 -0.000023 0.363771 -0.042999 0.006857 15 H -0.000001 -0.000008 0.000044 0.365776 -0.057202 -0.004672 16 H -0.000110 0.000958 -0.000426 -0.000418 -0.000032 0.000004 13 14 15 16 1 C -0.000163 -0.001197 0.001956 0.359664 2 C 0.005518 -0.026962 -0.044405 -0.046995 3 C -0.000017 0.000804 0.002095 0.006012 4 C 0.000007 -0.000476 0.000025 -0.028377 5 C 0.000000 -0.000004 0.000065 0.003990 6 O 0.000001 -0.000060 0.000900 -0.035625 7 O -0.000000 0.000000 -0.000001 -0.000110 8 H -0.000000 0.000043 -0.000008 0.000958 9 H -0.000098 -0.000023 0.000044 -0.000426 10 C -0.032585 0.363771 0.365776 -0.000418 11 N 0.313291 -0.042999 -0.057202 -0.000032 12 H -0.032821 0.006857 -0.004672 0.000004 13 H 0.449942 -0.002019 -0.004899 0.000001 14 H -0.002019 0.586322 -0.045385 0.001214 15 H -0.004899 -0.045385 0.644872 0.000088 16 H 0.000001 0.001214 0.000088 0.580773 Mulliken charges: 1 1 C 0.029013 2 C 0.177856 3 C -0.142318 4 C -0.280828 5 C 0.623832 6 O -0.433689 7 O -0.440893 8 H 0.175077 9 H 0.150204 10 C -0.202446 11 N -0.719333 12 H 0.299538 13 H 0.303843 14 H 0.160114 15 H 0.140750 16 H 0.159280 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.188293 2 C 0.177856 3 C 0.007886 4 C -0.105751 5 C 0.623832 6 O -0.433689 7 O -0.440893 10 C 0.098419 11 N -0.115952 Electronic spatial extent (au): = 1257.0147 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5611 Y= 0.4666 Z= 1.2050 Tot= 3.7883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0135 YY= -50.8221 ZZ= -49.4171 XY= -1.5513 XZ= 10.6089 YZ= 2.1322 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 2.2622 ZZ= 3.6671 XY= -1.5513 XZ= 10.6089 YZ= 2.1322 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.2655 YYY= -3.0611 ZZZ= -3.0980 XYY= -2.7809 XXY= 16.4252 XXZ= -6.2530 XZZ= -2.4080 YZZ= 1.3139 YYZ= 0.0080 XYZ= -5.5560 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1190.5436 YYYY= -231.9123 ZZZZ= -154.6683 XXXY= -12.7674 XXXZ= 101.5150 YYYX= 5.3726 YYYZ= 6.8055 ZZZX= 8.6281 ZZZY= 4.3036 XXYY= -243.9576 XXZZ= -212.1881 YYZZ= -63.3312 XXYZ= 7.8936 YYXZ= 5.6395 ZZXY= 3.0870 N-N= 4.318691287410D+02 E-N=-1.885061011227D+03 KE= 4.340617588226D+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 0.029771377 0.039179940 0.003574727 2 6 -0.017110392 0.003987442 0.009132352 3 6 0.015201999 -0.000467058 0.010128204 4 6 -0.029115725 0.028456400 -0.020166351 5 6 0.033847082 -0.016105722 -0.004167590 6 8 -0.008860414 -0.023895475 -0.012806687 7 8 -0.019281834 0.008594996 0.002673918 8 1 0.006525832 -0.016874991 0.009161662 9 1 -0.006565300 -0.000841177 -0.008819453 10 6 -0.011369924 -0.010954079 -0.002361553 11 7 0.010619400 0.007145115 0.021107588 12 1 -0.001704496 -0.000105786 -0.000952878 13 1 0.000827714 0.001623824 -0.002471508 14 1 0.003423481 -0.009225065 0.000350904 15 1 -0.003609209 0.007184156 -0.011829247 16 1 -0.002599591 -0.017702522 0.007445914 ------------------------------------------------------------------- Cartesian Forces: Max 0.039179940 RMS 0.014434089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022261743 RMS 0.006007357 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00808 0.00878 0.00932 0.01158 0.01186 Eigenvalues --- 0.01682 0.02791 0.03265 0.04444 0.04508 Eigenvalues --- 0.05442 0.05465 0.06812 0.07173 0.09872 Eigenvalues --- 0.10006 0.12795 0.13188 0.15999 0.16000 Eigenvalues --- 0.16000 0.16979 0.20003 0.22045 0.24982 Eigenvalues --- 0.24999 0.28005 0.29132 0.31252 0.31840 Eigenvalues --- 0.32068 0.32182 0.32228 0.33521 0.33731 Eigenvalues --- 0.39371 0.39830 0.44364 0.44379 0.44470 Eigenvalues --- 0.51155 1.01095 RFO step: Lambda=-1.70681614D-02 EMin= 8.07872705D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03631960 RMS(Int)= 0.00201290 Iteration 2 RMS(Cart)= 0.00186650 RMS(Int)= 0.00093502 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00093501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85051 0.00720 0.00000 0.02152 0.02169 2.87220 R2 3.03637 -0.00868 0.00000 -0.06154 -0.06184 2.97453 R3 2.68760 0.02226 0.00000 0.05563 0.05542 2.74301 R4 2.11138 -0.01642 0.00000 -0.04895 -0.04895 2.06243 R5 2.52322 0.00560 0.00000 0.01551 0.01537 2.53860 R6 2.81086 0.00382 0.00000 0.01077 0.01077 2.82163 R7 2.85861 0.00651 0.00000 0.02199 0.02180 2.88041 R8 2.08145 -0.01100 0.00000 -0.03122 -0.03122 2.05023 R9 2.86844 0.01023 0.00000 0.02674 0.02702 2.89545 R10 2.10720 -0.01432 0.00000 -0.04240 -0.04240 2.06480 R11 2.59240 0.00239 0.00000 0.01054 0.01097 2.60337 R12 2.28204 -0.01889 0.00000 -0.01837 -0.01837 2.26366 R13 2.71786 0.02025 0.00000 0.04876 0.04876 2.76662 R14 2.10512 -0.00938 0.00000 -0.02767 -0.02767 2.07745 R15 2.10430 -0.00268 0.00000 -0.00791 -0.00791 2.09638 R16 1.92703 -0.00120 0.00000 -0.00261 -0.00261 1.92442 R17 1.92721 -0.00247 0.00000 -0.00536 -0.00536 1.92186 A1 1.48199 0.00678 0.00000 0.03160 0.03167 1.51366 A2 2.05370 -0.00056 0.00000 -0.01822 -0.01972 2.03398 A3 2.12316 -0.00120 0.00000 0.00229 -0.00190 2.12126 A4 1.57752 -0.00056 0.00000 0.00349 0.00359 1.58111 A5 2.02395 0.00263 0.00000 0.06946 0.06907 2.09303 A6 2.02451 -0.00208 0.00000 -0.03071 -0.03172 1.99279 A7 1.66237 -0.00790 0.00000 -0.03504 -0.03476 1.62761 A8 2.28390 0.00313 0.00000 0.01477 0.01437 2.29828 A9 2.33667 0.00479 0.00000 0.02097 0.02057 2.35724 A10 1.65904 0.00241 0.00000 0.00639 0.00629 1.66533 A11 2.33295 -0.00084 0.00000 -0.00125 -0.00154 2.33140 A12 2.29119 -0.00157 0.00000 -0.00530 -0.00554 2.28565 A13 1.47945 -0.00133 0.00000 -0.00317 -0.00347 1.47597 A14 1.40752 0.00519 0.00000 0.02398 0.02379 1.43132 A15 1.96457 0.00423 0.00000 0.10190 0.10228 2.06685 A16 2.05884 -0.00035 0.00000 -0.01441 -0.01585 2.04299 A17 2.12562 0.00054 0.00000 0.00529 0.00168 2.12730 A18 2.08593 -0.00160 0.00000 -0.01302 -0.01762 2.06831 A19 1.67886 -0.00135 0.00000 -0.01672 -0.01646 1.66240 A20 2.33957 0.01184 0.00000 0.05022 0.05005 2.38961 A21 2.26474 -0.01049 0.00000 -0.03341 -0.03357 2.23116 A22 1.61906 -0.00324 0.00000 -0.01060 -0.01079 1.60827 A23 1.94093 -0.00125 0.00000 0.00325 0.00245 1.94338 A24 1.91550 -0.00069 0.00000 -0.02623 -0.02672 1.88878 A25 1.90018 -0.00425 0.00000 -0.01910 -0.02114 1.87904 A26 1.90712 -0.00074 0.00000 -0.01137 -0.01126 1.89586 A27 1.89798 0.01151 0.00000 0.10303 0.10278 2.00077 A28 1.90165 -0.00457 0.00000 -0.04971 -0.05055 1.85110 A29 1.92634 -0.00154 0.00000 -0.01002 -0.01007 1.91627 A30 1.94019 -0.00164 0.00000 -0.01056 -0.01060 1.92959 A31 1.84969 0.00123 0.00000 0.00439 0.00430 1.85399 D1 0.01879 0.00095 0.00000 0.00622 0.00639 0.02519 D2 3.13906 0.00174 0.00000 0.03801 0.03791 -3.10621 D3 1.55052 0.00396 0.00000 0.02886 0.02844 1.57896 D4 -1.61240 0.00475 0.00000 0.06065 0.05997 -1.55243 D5 -2.03162 -0.00632 0.00000 -0.09779 -0.09770 -2.12932 D6 1.08865 -0.00554 0.00000 -0.06600 -0.06618 1.02247 D7 -0.01659 -0.00085 0.00000 -0.00552 -0.00567 -0.02226 D8 2.06894 -0.00193 0.00000 -0.02439 -0.02575 2.04319 D9 -2.15163 -0.00152 0.00000 -0.02567 -0.02601 -2.17764 D10 -2.07170 -0.00008 0.00000 0.01437 0.01528 -2.05642 D11 0.01383 -0.00115 0.00000 -0.00450 -0.00480 0.00903 D12 2.07644 -0.00075 0.00000 -0.00579 -0.00506 2.07138 D13 2.12768 0.00188 0.00000 0.02806 0.02931 2.15699 D14 -2.06997 0.00081 0.00000 0.00919 0.00923 -2.06074 D15 -0.00736 0.00121 0.00000 0.00790 0.00896 0.00161 D16 -1.48914 -0.00619 0.00000 -0.03356 -0.03289 -1.52203 D17 -0.01512 0.00121 0.00000 0.00479 0.00517 -0.00995 D18 2.06820 0.00332 0.00000 0.07781 0.07673 2.14493 D19 -0.01996 -0.00092 0.00000 -0.00611 -0.00612 -0.02608 D20 3.12645 0.00024 0.00000 0.02972 0.03004 -3.12669 D21 -3.13917 -0.00171 0.00000 -0.03931 -0.03928 3.10473 D22 0.00724 -0.00054 0.00000 -0.00348 -0.00312 0.00412 D23 -3.09184 0.00318 0.00000 0.00210 0.00147 -3.09037 D24 -0.97954 0.00097 0.00000 -0.02759 -0.02837 -1.00791 D25 1.10047 -0.00755 0.00000 -0.11508 -0.11463 0.98584 D26 0.02029 0.00411 0.00000 0.04534 0.04535 0.06564 D27 2.13259 0.00190 0.00000 0.01565 0.01551 2.14810 D28 -2.07059 -0.00662 0.00000 -0.07184 -0.07075 -2.14134 D29 0.01874 0.00098 0.00000 0.00633 0.00652 0.02526 D30 -1.31644 -0.00432 0.00000 -0.02273 -0.02223 -1.33868 D31 1.99724 0.00526 0.00000 0.12630 0.12693 2.12417 D32 -3.12749 -0.00013 0.00000 -0.02814 -0.02815 3.12754 D33 1.82051 -0.00544 0.00000 -0.05720 -0.05690 1.76361 D34 -1.14900 0.00414 0.00000 0.09183 0.09226 -1.05674 D35 -0.01442 0.00110 0.00000 0.00448 0.00487 -0.00955 D36 3.12011 0.00125 0.00000 0.01730 0.01745 3.13755 D37 1.36304 0.00262 0.00000 0.01844 0.01817 1.38121 D38 -1.78562 0.00277 0.00000 0.03127 0.03075 -1.75487 D39 -1.94660 -0.00652 0.00000 -0.12521 -0.12382 -2.07042 D40 1.18793 -0.00637 0.00000 -0.11239 -0.11124 1.07669 D41 0.01610 -0.00139 0.00000 -0.00560 -0.00583 0.01027 D42 -3.11889 -0.00167 0.00000 -0.01810 -0.01720 -3.13609 D43 -0.92020 -0.00215 0.00000 -0.05679 -0.05752 -0.97772 D44 -2.96749 -0.00169 0.00000 -0.04942 -0.05019 -3.01768 D45 -3.03741 0.00002 0.00000 -0.01848 -0.01855 -3.05597 D46 1.19849 0.00048 0.00000 -0.01110 -0.01123 1.18726 D47 1.17198 -0.00077 0.00000 -0.01221 -0.01134 1.16064 D48 -0.87531 -0.00032 0.00000 -0.00484 -0.00401 -0.87932 Item Value Threshold Converged? Maximum Force 0.022262 0.000450 NO RMS Force 0.006007 0.000300 NO Maximum Displacement 0.161053 0.001800 NO RMS Displacement 0.035934 0.001200 NO Predicted change in Energy=-9.990438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022218 0.032864 0.000163 2 6 0 -0.000403 0.026227 1.519884 3 6 0 1.339470 0.036434 1.616168 4 6 0 1.591956 0.005246 0.113304 5 6 0 1.405875 -1.339624 -0.596879 6 8 0 0.031556 -1.262890 -0.653980 7 8 0 2.109923 -2.221328 -0.999160 8 1 0 2.163636 0.787213 -0.392252 9 1 0 2.029234 0.026632 2.453555 10 6 0 -1.130030 0.001757 2.496007 11 7 0 -0.644289 0.074736 3.875180 12 1 0 0.015554 -0.681238 4.048865 13 1 0 -1.409815 -0.059964 4.531016 14 1 0 -1.770320 0.874217 2.302658 15 1 0 -1.750229 -0.890032 2.270746 16 1 0 -0.468396 0.820273 -0.574662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519904 0.000000 3 C 2.084859 1.343367 0.000000 4 C 1.574053 2.124739 1.524245 0.000000 5 C 2.038306 2.885109 2.606823 1.532208 0.000000 6 O 1.451540 2.527553 2.924458 2.152148 1.377644 7 O 3.230873 3.981276 3.539920 2.542341 1.197879 8 H 2.304062 2.986374 2.297100 1.092646 2.267048 9 H 3.169746 2.234093 1.084937 2.380850 3.400056 10 C 2.749161 1.493142 2.621784 3.617526 4.218538 11 N 3.932143 2.442205 3.006643 4.376910 5.118878 12 H 4.111201 2.626120 2.861087 4.294758 4.893813 13 H 4.752680 3.325776 4.008017 5.341448 5.988402 14 H 3.036865 2.112919 3.293013 4.105274 4.837005 15 H 3.024707 2.113105 3.291360 4.077534 4.287937 16 H 1.091393 2.288373 2.946611 2.320046 2.859815 6 7 8 9 10 6 O 0.000000 7 O 2.314597 0.000000 8 H 2.969375 3.069616 0.000000 9 H 3.912845 4.120810 2.948757 0.000000 10 C 3.587622 5.258859 4.450530 3.159647 0.000000 11 N 4.770671 6.051181 5.157814 3.028375 1.464032 12 H 4.738705 5.678099 5.147244 2.664770 2.047001 13 H 5.514414 6.902383 6.142135 4.018756 2.055079 14 H 4.068868 5.961600 4.769288 3.895867 1.099337 15 H 3.444968 5.231195 5.022255 3.893332 1.109359 16 H 2.143785 4.009896 2.638552 4.004762 3.246034 11 12 13 14 15 11 N 0.000000 12 H 1.018359 0.000000 13 H 1.017003 1.627921 0.000000 14 H 2.092831 2.942452 2.442999 0.000000 15 H 2.174417 2.514616 2.431814 1.764652 0.000000 16 H 4.515292 4.885258 5.265837 3.158620 3.558734 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 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 0.372586 0.794795 0.732325 2 6 0 -0.898187 0.095488 0.278219 3 6 0 -0.362871 -1.129419 0.411168 4 6 0 1.011779 -0.638777 0.850408 5 6 0 1.934477 -0.083242 -0.239396 6 8 0 1.323646 1.149828 -0.305175 7 8 0 2.868100 -0.475809 -0.879047 8 1 0 1.452189 -0.934749 1.805560 9 1 0 -0.737028 -2.132356 0.234499 10 6 0 -2.222841 0.628284 -0.158697 11 7 0 -3.166992 -0.455062 -0.438567 12 1 0 -2.771355 -1.086613 -1.132592 13 1 0 -4.023209 -0.086434 -0.845139 14 1 0 -2.629379 1.247125 0.653894 15 1 0 -2.044386 1.317477 -1.009486 16 1 0 0.378496 1.466061 1.592851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3102371 0.9878315 0.9368557 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.2310671702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 7.84D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610479/Gau-32190.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999908 -0.013467 -0.001282 0.000410 Ang= -1.55 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=64134385. 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) = -437.953132527 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0090 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 0.017366828 0.014270536 0.004613018 2 6 -0.002617523 0.001731247 0.002567491 3 6 0.003645738 -0.002529503 0.001012701 4 6 -0.021594444 0.010130445 -0.006248303 5 6 0.011330136 -0.006522437 0.002828375 6 8 -0.005598815 -0.009294370 -0.004480443 7 8 -0.004082902 0.002245442 -0.000746027 8 1 0.006185293 -0.003808977 0.002596003 9 1 0.000296684 0.000042783 0.000123892 10 6 0.000706019 -0.003074436 -0.000461057 11 7 0.002322064 0.000979314 -0.000844969 12 1 -0.000833411 -0.001468787 -0.000378809 13 1 -0.001196495 0.000672247 -0.000583933 14 1 -0.001040983 -0.000336182 0.000958724 15 1 -0.000187153 0.001158622 -0.000248271 16 1 -0.004701037 -0.004195943 -0.000708394 ------------------------------------------------------------------- Cartesian Forces: Max 0.021594444 RMS 0.005838964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008697357 RMS 0.001839293 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.11D-02 DEPred=-9.99D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 5.0454D-01 1.2573D+00 Trust test= 1.11D+00 RLast= 4.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00790 0.00840 0.00926 0.01160 0.01179 Eigenvalues --- 0.01685 0.02773 0.02988 0.04366 0.04625 Eigenvalues --- 0.05125 0.05473 0.06674 0.06742 0.09945 Eigenvalues --- 0.10543 0.12755 0.13460 0.15792 0.15960 Eigenvalues --- 0.16000 0.16293 0.19942 0.21890 0.24614 Eigenvalues --- 0.25042 0.28018 0.29067 0.31272 0.31935 Eigenvalues --- 0.32110 0.32211 0.32564 0.33646 0.34090 Eigenvalues --- 0.37616 0.41554 0.44373 0.44438 0.44582 Eigenvalues --- 0.51403 1.00601 RFO step: Lambda=-3.56533019D-03 EMin= 7.90397929D-03 Quartic linear search produced a step of 0.42273. Iteration 1 RMS(Cart)= 0.05026083 RMS(Int)= 0.00259192 Iteration 2 RMS(Cart)= 0.00251630 RMS(Int)= 0.00140512 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00140511 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00140511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87220 0.00054 0.00917 -0.00045 0.00903 2.88123 R2 2.97453 -0.00591 -0.02614 -0.03941 -0.06618 2.90835 R3 2.74301 0.00870 0.02343 0.01792 0.04097 2.78398 R4 2.06243 -0.00054 -0.02069 0.01169 -0.00900 2.05343 R5 2.53860 -0.00024 0.00650 -0.00004 0.00636 2.54495 R6 2.82163 -0.00081 0.00455 -0.00640 -0.00185 2.81978 R7 2.88041 0.00091 0.00921 -0.00421 0.00468 2.88509 R8 2.05023 0.00028 -0.01320 0.01010 -0.00310 2.04713 R9 2.89545 0.00373 0.01142 0.00355 0.01541 2.91087 R10 2.06480 -0.00069 -0.01793 0.00917 -0.00875 2.05605 R11 2.60337 0.00182 0.00464 0.00721 0.01255 2.61592 R12 2.26366 -0.00380 -0.00777 -0.00021 -0.00797 2.25569 R13 2.76662 -0.00160 0.02061 -0.01936 0.00125 2.76787 R14 2.07745 0.00017 -0.01170 0.00867 -0.00303 2.07441 R15 2.09638 -0.00078 -0.00334 -0.00107 -0.00441 2.09197 R16 1.92442 0.00049 -0.00110 0.00226 0.00115 1.92557 R17 1.92186 0.00044 -0.00226 0.00287 0.00060 1.92246 A1 1.51366 0.00126 0.01339 -0.00192 0.01128 1.52495 A2 2.03398 -0.00149 -0.00834 -0.01965 -0.02984 2.00414 A3 2.12126 0.00032 -0.00080 0.01047 0.00443 2.12569 A4 1.58111 0.00078 0.00152 0.00342 0.00510 1.58621 A5 2.09303 0.00204 0.02920 0.04611 0.07462 2.16765 A6 1.99279 -0.00126 -0.01341 -0.02000 -0.03469 1.95809 A7 1.62761 -0.00112 -0.01469 0.00256 -0.01204 1.61558 A8 2.29828 -0.00056 0.00608 -0.00667 -0.00127 2.29701 A9 2.35724 0.00167 0.00869 0.00375 0.01164 2.36888 A10 1.66533 -0.00091 0.00266 -0.01582 -0.01332 1.65201 A11 2.33140 0.00062 -0.00065 0.00868 0.00790 2.33930 A12 2.28565 0.00028 -0.00234 0.00711 0.00466 2.29031 A13 1.47597 0.00076 -0.00147 0.01577 0.01444 1.49042 A14 1.43132 0.00217 0.01006 0.01330 0.02326 1.45457 A15 2.06685 0.00184 0.04324 0.05718 0.10071 2.16756 A16 2.04299 -0.00100 -0.00670 -0.02931 -0.03889 2.00410 A17 2.12730 -0.00006 0.00071 -0.00149 -0.00823 2.11907 A18 2.06831 -0.00056 -0.00745 -0.00021 -0.01504 2.05327 A19 1.66240 -0.00055 -0.00696 -0.00967 -0.01652 1.64588 A20 2.38961 0.00301 0.02116 0.00784 0.02827 2.41788 A21 2.23116 -0.00245 -0.01419 0.00211 -0.01273 2.21844 A22 1.60827 -0.00240 -0.00456 -0.00694 -0.01174 1.59652 A23 1.94338 -0.00083 0.00103 -0.00467 -0.00399 1.93939 A24 1.88878 0.00075 -0.01129 0.01835 0.00684 1.89562 A25 1.87904 0.00072 -0.00894 0.01236 0.00254 1.88158 A26 1.89586 -0.00006 -0.00476 0.00285 -0.00184 1.89401 A27 2.00077 0.00014 0.04345 -0.03317 0.01019 2.01096 A28 1.85110 -0.00066 -0.02137 0.00757 -0.01411 1.83699 A29 1.91627 -0.00135 -0.00426 -0.01258 -0.01704 1.89922 A30 1.92959 -0.00176 -0.00448 -0.01590 -0.02058 1.90902 A31 1.85399 0.00087 0.00182 -0.00211 -0.00073 1.85325 D1 0.02519 0.00026 0.00270 -0.01214 -0.00942 0.01577 D2 -3.10621 0.00078 0.01603 0.02140 0.03699 -3.06922 D3 1.57896 0.00186 0.01202 -0.00798 0.00337 1.58233 D4 -1.55243 0.00238 0.02535 0.02555 0.04978 -1.50266 D5 -2.12932 -0.00322 -0.04130 -0.07061 -0.11179 -2.24111 D6 1.02247 -0.00270 -0.02798 -0.03707 -0.06538 0.95709 D7 -0.02226 -0.00022 -0.00240 0.01073 0.00832 -0.01394 D8 2.04319 -0.00181 -0.01089 -0.02513 -0.03797 2.00523 D9 -2.17764 -0.00104 -0.01100 -0.01073 -0.02268 -2.20032 D10 -2.05642 0.00135 0.00646 0.03058 0.03858 -2.01784 D11 0.00903 -0.00024 -0.00203 -0.00528 -0.00770 0.00133 D12 2.07138 0.00052 -0.00214 0.00912 0.00758 2.07896 D13 2.15699 0.00167 0.01239 0.03730 0.05148 2.20847 D14 -2.06074 0.00008 0.00390 0.00144 0.00520 -2.05555 D15 0.00161 0.00084 0.00379 0.01583 0.02048 0.02209 D16 -1.52203 -0.00157 -0.01390 0.00588 -0.00684 -1.52887 D17 -0.00995 0.00026 0.00218 0.00581 0.00849 -0.00147 D18 2.14493 0.00262 0.03244 0.05401 0.08470 2.22963 D19 -0.02608 -0.00021 -0.00259 0.01292 0.01015 -0.01593 D20 -3.12669 0.00008 0.01270 0.01343 0.02637 -3.10032 D21 3.10473 -0.00078 -0.01661 -0.02265 -0.03970 3.06503 D22 0.00412 -0.00050 -0.00132 -0.02214 -0.02348 -0.01936 D23 -3.09037 -0.00097 0.00062 -0.09323 -0.09306 3.09975 D24 -1.00791 -0.00106 -0.01199 -0.08089 -0.09339 -1.10130 D25 0.98584 -0.00110 -0.04846 -0.05671 -0.10515 0.88069 D26 0.06564 -0.00021 0.01917 -0.04577 -0.02643 0.03921 D27 2.14810 -0.00030 0.00656 -0.03344 -0.02676 2.12134 D28 -2.14134 -0.00033 -0.02991 -0.00926 -0.03852 -2.17986 D29 0.02526 0.00025 0.00276 -0.01222 -0.00944 0.01582 D30 -1.33868 -0.00283 -0.00940 -0.04194 -0.05009 -1.38876 D31 2.12417 0.00296 0.05366 0.06676 0.12030 2.24447 D32 3.12754 -0.00000 -0.01190 -0.01263 -0.02481 3.10273 D33 1.76361 -0.00309 -0.02405 -0.04235 -0.06545 1.69815 D34 -1.05674 0.00271 0.03900 0.06636 0.10494 -0.95180 D35 -0.00955 0.00023 0.00206 0.00556 0.00814 -0.00142 D36 3.13755 -0.00036 0.00738 -0.05325 -0.04614 3.09141 D37 1.38121 0.00252 0.00768 0.03781 0.04460 1.42581 D38 -1.75487 0.00193 0.01300 -0.02100 -0.00969 -1.76456 D39 -2.07042 -0.00298 -0.05234 -0.06710 -0.11751 -2.18793 D40 1.07669 -0.00357 -0.04702 -0.12591 -0.17179 0.90490 D41 0.01027 -0.00030 -0.00246 -0.00616 -0.00880 0.00147 D42 -3.13609 0.00023 -0.00727 0.04474 0.03646 -3.09964 D43 -0.97772 -0.00108 -0.02431 -0.04292 -0.06743 -1.04515 D44 -3.01768 -0.00029 -0.02122 -0.02331 -0.04498 -3.06266 D45 -3.05597 -0.00146 -0.00784 -0.06451 -0.07228 -3.12825 D46 1.18726 -0.00067 -0.00475 -0.04490 -0.04983 1.13743 D47 1.16064 -0.00067 -0.00479 -0.05519 -0.05947 1.10117 D48 -0.87932 0.00012 -0.00170 -0.03558 -0.03702 -0.91634 Item Value Threshold Converged? Maximum Force 0.008697 0.000450 NO RMS Force 0.001839 0.000300 NO Maximum Displacement 0.216579 0.001800 NO RMS Displacement 0.050502 0.001200 NO Predicted change in Energy=-3.022016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028557 0.057652 -0.003383 2 6 0 0.006945 0.080200 1.520980 3 6 0 1.351310 0.089839 1.600198 4 6 0 1.564751 0.044451 0.089149 5 6 0 1.411935 -1.351446 -0.543972 6 8 0 0.030315 -1.288379 -0.602189 7 8 0 2.109673 -2.236228 -0.937858 8 1 0 2.213730 0.758487 -0.413599 9 1 0 2.057298 0.074368 2.421705 10 6 0 -1.120461 0.024501 2.496890 11 7 0 -0.625448 0.020028 3.875392 12 1 0 -0.029577 -0.795846 4.007995 13 1 0 -1.408444 -0.093775 4.514854 14 1 0 -1.750383 0.912323 2.355514 15 1 0 -1.762687 -0.834759 2.223540 16 1 0 -0.541575 0.769107 -0.594602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524682 0.000000 3 C 2.078986 1.346732 0.000000 4 C 1.539034 2.116170 1.526724 0.000000 5 C 2.047322 2.878825 2.584269 1.540365 0.000000 6 O 1.473218 2.526143 2.914623 2.146830 1.384283 7 O 3.235146 3.979094 3.525256 2.559918 1.193659 8 H 2.331185 3.012070 2.290466 1.088015 2.260905 9 H 3.161822 2.239484 1.083296 2.384180 3.353309 10 C 2.751854 1.492162 2.630205 3.606657 4.189642 11 N 3.933704 2.438606 3.014789 4.374151 5.055952 12 H 4.101583 2.637050 2.913550 4.313390 4.806980 13 H 4.743665 3.316154 4.018106 5.333465 5.926888 14 H 3.075627 2.115910 3.296586 4.108494 4.850972 15 H 2.994017 2.112424 3.307630 4.049750 4.243149 16 H 1.086628 2.291540 2.976839 2.330075 2.883663 6 7 8 9 10 6 O 0.000000 7 O 2.309723 0.000000 8 H 2.998754 3.042038 0.000000 9 H 3.887117 4.077777 2.920862 0.000000 10 C 3.556997 5.228973 4.486257 3.179039 0.000000 11 N 4.710699 5.978206 5.196315 3.051767 1.464693 12 H 4.636806 5.577863 5.196043 2.761999 2.036280 13 H 5.448049 6.833690 6.175446 4.052272 2.041838 14 H 4.094140 5.971575 4.837958 3.899356 1.097732 15 H 3.377184 5.191698 5.030390 3.931674 1.107025 16 H 2.135501 4.022310 2.761264 4.041647 3.232162 11 12 13 14 15 11 N 0.000000 12 H 1.018968 0.000000 13 H 1.017323 1.628215 0.000000 14 H 2.090860 2.934230 2.406637 0.000000 15 H 2.180043 2.487863 2.434063 1.752103 0.000000 16 H 4.533101 4.888264 5.253815 3.191381 3.464885 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 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 0.376260 0.804834 0.752681 2 6 0 -0.902575 0.091881 0.327316 3 6 0 -0.344468 -1.125070 0.473032 4 6 0 1.019905 -0.585819 0.895619 5 6 0 1.908814 -0.095805 -0.263023 6 8 0 1.293243 1.141006 -0.350271 7 8 0 2.836516 -0.485389 -0.905219 8 1 0 1.515476 -0.940476 1.796954 9 1 0 -0.690494 -2.137403 0.302799 10 6 0 -2.218484 0.614336 -0.143821 11 7 0 -3.127319 -0.480573 -0.490979 12 1 0 -2.704407 -1.035932 -1.233285 13 1 0 -3.986048 -0.096525 -0.878326 14 1 0 -2.672487 1.201053 0.665290 15 1 0 -2.023159 1.340726 -0.956045 16 1 0 0.377566 1.561492 1.532571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1765842 0.9974541 0.9542238 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.5855853772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 7.30D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610479/Gau-32190.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999965 0.008058 -0.000989 -0.002243 Ang= 0.97 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=64134385. 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) = -437.956296357 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0089 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 -0.000560754 0.002526767 0.003655380 2 6 0.000487541 0.000573563 -0.000864672 3 6 -0.001197836 -0.000376750 -0.000323496 4 6 0.000233970 -0.001669661 0.000609605 5 6 -0.001820380 0.002472798 -0.001908867 6 8 -0.001194842 -0.002359315 0.001047622 7 8 0.002367883 -0.001854338 0.000477579 8 1 0.002223469 0.001181486 -0.000585266 9 1 0.000581440 0.000153875 0.000978633 10 6 0.001731182 -0.000128776 -0.001397928 11 7 0.000291968 -0.001023846 -0.002132349 12 1 -0.000428390 -0.000880070 0.000789642 13 1 -0.000317151 0.000694559 0.001014548 14 1 -0.000824517 0.001351467 0.000721145 15 1 0.000232988 -0.000991459 0.000174488 16 1 -0.001806573 0.000329700 -0.002256066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003655380 RMS 0.001377710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002600942 RMS 0.000756178 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -3.16D-03 DEPred=-3.02D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 8.4853D-01 1.3436D+00 Trust test= 1.05D+00 RLast= 4.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00756 0.00857 0.00896 0.01123 0.01172 Eigenvalues --- 0.01677 0.02841 0.03013 0.04171 0.04863 Eigenvalues --- 0.05000 0.05454 0.06126 0.06743 0.10117 Eigenvalues --- 0.10547 0.12814 0.13482 0.15918 0.15999 Eigenvalues --- 0.16091 0.17095 0.19815 0.21875 0.24742 Eigenvalues --- 0.24988 0.28024 0.29089 0.31280 0.31941 Eigenvalues --- 0.32143 0.32231 0.32825 0.33649 0.34278 Eigenvalues --- 0.37056 0.41453 0.44373 0.44434 0.44613 Eigenvalues --- 0.51384 1.01139 RFO step: Lambda=-8.60233919D-04 EMin= 7.55641024D-03 Quartic linear search produced a step of 0.11913. Iteration 1 RMS(Cart)= 0.03987425 RMS(Int)= 0.00119815 Iteration 2 RMS(Cart)= 0.00131475 RMS(Int)= 0.00031901 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00031901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88123 -0.00125 0.00108 -0.00444 -0.00327 2.87796 R2 2.90835 0.00167 -0.00788 0.00650 -0.00174 2.90661 R3 2.78398 0.00176 0.00488 0.00681 0.01138 2.79536 R4 2.05343 0.00239 -0.00107 0.00713 0.00606 2.05949 R5 2.54495 -0.00047 0.00076 -0.00055 0.00019 2.54515 R6 2.81978 -0.00102 -0.00022 -0.00315 -0.00337 2.81640 R7 2.88509 0.00020 0.00056 0.00190 0.00237 2.88746 R8 2.04713 0.00112 -0.00037 0.00297 0.00260 2.04974 R9 2.91087 0.00006 0.00184 0.00034 0.00252 2.91338 R10 2.05605 0.00237 -0.00104 0.00715 0.00611 2.06216 R11 2.61592 0.00114 0.00149 0.00270 0.00455 2.62047 R12 2.25569 0.00260 -0.00095 0.00236 0.00141 2.25710 R13 2.76787 -0.00046 0.00015 -0.00019 -0.00004 2.76783 R14 2.07441 0.00147 -0.00036 0.00442 0.00406 2.07848 R15 2.09197 0.00059 -0.00053 0.00180 0.00128 2.09325 R16 1.92557 0.00056 0.00014 0.00135 0.00149 1.92706 R17 1.92246 0.00080 0.00007 0.00190 0.00197 1.92444 A1 1.52495 -0.00036 0.00134 0.00024 0.00155 1.52649 A2 2.00414 -0.00096 -0.00355 -0.01719 -0.02100 1.98313 A3 2.12569 0.00074 0.00053 0.01156 0.01118 2.13687 A4 1.58621 -0.00028 0.00061 -0.00142 -0.00099 1.58521 A5 2.16765 0.00059 0.00889 0.01442 0.02308 2.19073 A6 1.95809 0.00000 -0.00413 -0.00709 -0.01122 1.94688 A7 1.61558 0.00091 -0.00143 0.00221 0.00063 1.61621 A8 2.29701 -0.00062 -0.00015 -0.00272 -0.00310 2.29391 A9 2.36888 -0.00030 0.00139 -0.00108 0.00001 2.36889 A10 1.65201 -0.00015 -0.00159 0.00048 -0.00119 1.65082 A11 2.33930 -0.00013 0.00094 -0.00139 -0.00042 2.33889 A12 2.29031 0.00027 0.00056 0.00119 0.00177 2.29208 A13 1.49042 -0.00040 0.00172 -0.00251 -0.00075 1.48966 A14 1.45457 0.00010 0.00277 0.00008 0.00285 1.45742 A15 2.16756 0.00043 0.01200 0.01626 0.02830 2.19586 A16 2.00410 -0.00045 -0.00463 -0.00170 -0.00668 1.99742 A17 2.11907 0.00032 -0.00098 -0.00279 -0.00476 2.11431 A18 2.05327 -0.00002 -0.00179 -0.00278 -0.00552 2.04776 A19 1.64588 0.00056 -0.00197 0.00240 -0.00022 1.64566 A20 2.41788 -0.00147 0.00337 -0.00349 -0.00159 2.41629 A21 2.21844 0.00095 -0.00152 0.00505 0.00203 2.22047 A22 1.59652 -0.00038 -0.00140 -0.00116 -0.00256 1.59396 A23 1.93939 0.00032 -0.00048 0.00067 0.00019 1.93958 A24 1.89562 0.00014 0.00082 0.00305 0.00386 1.89948 A25 1.88158 0.00023 0.00030 0.00074 0.00104 1.88262 A26 1.89401 -0.00022 -0.00022 -0.00136 -0.00158 1.89243 A27 2.01096 -0.00087 0.00121 -0.00700 -0.00579 2.00517 A28 1.83699 0.00045 -0.00168 0.00463 0.00294 1.83993 A29 1.89922 0.00059 -0.00203 0.00433 0.00228 1.90150 A30 1.90902 0.00092 -0.00245 0.00652 0.00405 1.91306 A31 1.85325 -0.00057 -0.00009 -0.00240 -0.00254 1.85071 D1 0.01577 0.00019 -0.00112 -0.01399 -0.01505 0.00072 D2 -3.06922 0.00047 0.00441 0.01214 0.01655 -3.05267 D3 1.58233 -0.00023 0.00040 -0.01462 -0.01446 1.56788 D4 -1.50266 0.00004 0.00593 0.01151 0.01714 -1.48552 D5 -2.24111 -0.00061 -0.01332 -0.03751 -0.05093 -2.29204 D6 0.95709 -0.00034 -0.00779 -0.01138 -0.01933 0.93775 D7 -0.01394 -0.00017 0.00099 0.01237 0.01331 -0.00063 D8 2.00523 -0.00057 -0.00452 0.01106 0.00623 2.01145 D9 -2.20032 -0.00042 -0.00270 0.01165 0.00875 -2.19158 D10 -2.01784 0.00078 0.00460 0.02953 0.03430 -1.98354 D11 0.00133 0.00038 -0.00092 0.02821 0.02722 0.02854 D12 2.07896 0.00053 0.00090 0.02880 0.02974 2.10870 D13 2.20847 0.00077 0.00613 0.03417 0.04059 2.24906 D14 -2.05555 0.00037 0.00062 0.03285 0.03352 -2.02203 D15 0.02209 0.00052 0.00244 0.03345 0.03604 0.05812 D16 -1.52887 0.00010 -0.00081 -0.03087 -0.03142 -1.56029 D17 -0.00147 -0.00042 0.00101 -0.03119 -0.03007 -0.03154 D18 2.22963 0.00011 0.01009 -0.01801 -0.00832 2.22131 D19 -0.01593 -0.00020 0.00121 0.01410 0.01521 -0.00072 D20 -3.10032 0.00007 0.00314 0.00898 0.01214 -3.08818 D21 3.06503 -0.00051 -0.00473 -0.01396 -0.01891 3.04612 D22 -0.01936 -0.00024 -0.00280 -0.01909 -0.02198 -0.04134 D23 3.09975 -0.00094 -0.01109 -0.07598 -0.08709 3.01266 D24 -1.10130 -0.00093 -0.01113 -0.07533 -0.08649 -1.18779 D25 0.88069 -0.00022 -0.01253 -0.06804 -0.08059 0.80010 D26 0.03921 -0.00058 -0.00315 -0.03863 -0.04175 -0.00254 D27 2.12134 -0.00056 -0.00319 -0.03798 -0.04114 2.08020 D28 -2.17986 0.00014 -0.00459 -0.03069 -0.03525 -2.21510 D29 0.01582 0.00019 -0.00112 -0.01406 -0.01510 0.00072 D30 -1.38876 0.00020 -0.00597 -0.01321 -0.01896 -1.40773 D31 2.24447 0.00055 0.01433 0.00311 0.01738 2.26185 D32 3.10273 -0.00010 -0.00296 -0.00929 -0.01227 3.09046 D33 1.69815 -0.00009 -0.00780 -0.00845 -0.01613 1.68202 D34 -0.95180 0.00027 0.01250 0.00787 0.02021 -0.93159 D35 -0.00142 -0.00040 0.00097 -0.03010 -0.02912 -0.03053 D36 3.09141 0.00074 -0.00550 0.06819 0.06252 -3.12925 D37 1.42581 -0.00072 0.00531 -0.03256 -0.02737 1.39844 D38 -1.76456 0.00042 -0.00115 0.06573 0.06427 -1.70028 D39 -2.18793 -0.00095 -0.01400 -0.04825 -0.06201 -2.24994 D40 0.90490 0.00019 -0.02047 0.05004 0.02963 0.93453 D41 0.00147 0.00042 -0.00105 0.03125 0.03008 0.03155 D42 -3.09964 -0.00044 0.00434 -0.05002 -0.04612 3.13743 D43 -1.04515 -0.00036 -0.00803 -0.04309 -0.05111 -1.09626 D44 -3.06266 -0.00052 -0.00536 -0.04619 -0.05156 -3.11422 D45 -3.12825 -0.00059 -0.00861 -0.04637 -0.05496 3.09997 D46 1.13743 -0.00074 -0.00594 -0.04947 -0.05542 1.08201 D47 1.10117 -0.00046 -0.00708 -0.04691 -0.05397 1.04719 D48 -0.91634 -0.00061 -0.00441 -0.05001 -0.05443 -0.97077 Item Value Threshold Converged? Maximum Force 0.002601 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.191384 0.001800 NO RMS Displacement 0.039950 0.001200 NO Predicted change in Energy=-5.087796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021855 0.058550 -0.006507 2 6 0 0.009059 0.112803 1.515424 3 6 0 1.353943 0.117345 1.587749 4 6 0 1.557831 0.062574 0.074427 5 6 0 1.419104 -1.345692 -0.537430 6 8 0 0.032771 -1.316953 -0.550587 7 8 0 2.126370 -2.246279 -0.877014 8 1 0 2.222071 0.765309 -0.431311 9 1 0 2.064602 0.105925 2.407108 10 6 0 -1.112105 0.047613 2.495201 11 7 0 -0.609189 -0.033643 3.868420 12 1 0 -0.077414 -0.897122 3.975749 13 1 0 -1.392328 -0.103218 4.515664 14 1 0 -1.719588 0.959642 2.400804 15 1 0 -1.779437 -0.783335 2.193216 16 1 0 -0.581605 0.727004 -0.620301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522952 0.000000 3 C 2.078357 1.346835 0.000000 4 C 1.538113 2.116055 1.527977 0.000000 5 C 2.050874 2.886113 2.580913 1.541697 0.000000 6 O 1.479239 2.512601 2.893991 2.149313 1.386694 7 O 3.240217 3.971402 3.501203 2.561109 1.194403 8 H 2.349664 3.018769 2.291311 1.091248 2.261049 9 H 3.162373 2.240626 1.084673 2.387487 3.345769 10 C 2.746730 1.490376 2.628635 3.604015 4.188696 11 N 3.927058 2.437267 3.012996 4.370311 5.024636 12 H 4.096527 2.660945 2.963186 4.337667 4.775937 13 H 4.740898 3.318432 4.020365 5.334371 5.914529 14 H 3.104792 2.118786 3.288938 4.118038 4.878439 15 H 2.965165 2.112151 3.316004 4.042547 4.243034 16 H 1.089833 2.299445 2.998919 2.345485 2.881974 6 7 8 9 10 6 O 0.000000 7 O 2.313733 0.000000 8 H 3.023752 3.045894 0.000000 9 H 3.860166 4.040067 2.918254 0.000000 10 C 3.528399 5.207830 4.494028 3.178463 0.000000 11 N 4.646140 5.907469 5.209803 3.050258 1.464670 12 H 4.547100 5.497836 5.241516 2.838128 2.038415 13 H 5.401014 6.786378 6.187955 4.054641 2.045372 14 H 4.118780 5.984431 4.857501 3.879299 1.099882 15 H 3.331261 5.178981 5.029762 3.951350 1.107701 16 H 2.135433 4.029819 2.810300 4.068582 3.232546 11 12 13 14 15 11 N 0.000000 12 H 1.019755 0.000000 13 H 1.018367 1.628125 0.000000 14 H 2.091291 2.936794 2.389436 0.000000 15 H 2.176655 2.467236 2.450750 1.756315 0.000000 16 H 4.552797 4.900579 5.265423 3.236696 3.410543 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 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 0.375173 0.841794 0.735012 2 6 0 -0.902578 0.102624 0.360364 3 6 0 -0.328895 -1.103387 0.534695 4 6 0 1.032107 -0.534738 0.933473 5 6 0 1.910867 -0.091562 -0.253205 6 8 0 1.258446 1.120880 -0.418282 7 8 0 2.805881 -0.526278 -0.913940 8 1 0 1.543107 -0.874256 1.835930 9 1 0 -0.665455 -2.125137 0.395876 10 6 0 -2.219149 0.596743 -0.133302 11 7 0 -3.088581 -0.515934 -0.522272 12 1 0 -2.656441 -1.018581 -1.297192 13 1 0 -3.970089 -0.152140 -0.879581 14 1 0 -2.712843 1.158174 0.673421 15 1 0 -2.025635 1.338648 -0.932760 16 1 0 0.387663 1.659163 1.455768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0841643 1.0059492 0.9682414 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8174079183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 7.19D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610479/Gau-32190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.018012 -0.000993 -0.002240 Ang= 2.08 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=64134385. 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) = -437.956631998 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0090 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 -0.004465701 0.001340420 0.002459270 2 6 0.001685990 -0.000338620 -0.000985220 3 6 -0.000905550 0.000539154 0.000014720 4 6 0.003992157 -0.001675427 -0.003498382 5 6 -0.003444910 -0.002089583 0.008103596 6 8 0.001974317 0.000976009 -0.002638264 7 8 0.001506588 0.000492487 -0.002665120 8 1 -0.000820126 0.001251318 0.000075058 9 1 -0.000094718 -0.000100847 0.000051773 10 6 -0.000136295 0.000146716 -0.000015140 11 7 0.000320824 -0.001183603 -0.000898131 12 1 -0.000433431 -0.000070659 0.000229921 13 1 0.000099877 0.000876648 0.000065180 14 1 -0.000087960 0.000119218 0.000759704 15 1 0.000316143 -0.000281354 -0.000344801 16 1 0.000492796 -0.000001878 -0.000714164 ------------------------------------------------------------------- Cartesian Forces: Max 0.008103596 RMS 0.001906307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001629193 RMS 0.000586060 Search for a local minimum. Step number 4 out of a maximum of 100 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 3 4 DE= -3.36D-04 DEPred=-5.09D-04 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 1.4270D+00 8.4554D-01 Trust test= 6.60D-01 RLast= 2.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00496 0.00829 0.01064 0.01174 0.01433 Eigenvalues --- 0.01784 0.02972 0.03646 0.04400 0.04825 Eigenvalues --- 0.05455 0.05549 0.06060 0.06739 0.10176 Eigenvalues --- 0.10387 0.12914 0.13478 0.15928 0.15943 Eigenvalues --- 0.16006 0.16606 0.19738 0.21904 0.24539 Eigenvalues --- 0.24761 0.27891 0.29074 0.31287 0.31942 Eigenvalues --- 0.32124 0.32222 0.32553 0.33648 0.34005 Eigenvalues --- 0.36836 0.41342 0.44372 0.44419 0.44726 Eigenvalues --- 0.51334 1.00491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-8.13334244D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.41848 -0.41848 Iteration 1 RMS(Cart)= 0.04220626 RMS(Int)= 0.00112620 Iteration 2 RMS(Cart)= 0.00138934 RMS(Int)= 0.00023337 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00023336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87796 -0.00093 -0.00137 -0.00383 -0.00518 2.87279 R2 2.90661 0.00135 -0.00073 0.01080 0.00983 2.91644 R3 2.79536 0.00033 0.00476 0.00349 0.00798 2.80334 R4 2.05949 0.00013 0.00253 0.00288 0.00541 2.06490 R5 2.54515 -0.00031 0.00008 -0.00089 -0.00083 2.54432 R6 2.81640 -0.00018 -0.00141 -0.00144 -0.00285 2.81355 R7 2.88746 -0.00013 0.00099 0.00016 0.00113 2.88859 R8 2.04974 -0.00002 0.00109 0.00084 0.00193 2.05167 R9 2.91338 -0.00077 0.00105 -0.00390 -0.00256 2.91083 R10 2.06216 0.00027 0.00256 0.00331 0.00587 2.06803 R11 2.62047 -0.00077 0.00191 -0.00100 0.00116 2.62163 R12 2.25710 0.00128 0.00059 0.00204 0.00262 2.25972 R13 2.76783 -0.00055 -0.00002 -0.00054 -0.00056 2.76727 R14 2.07848 0.00008 0.00170 0.00172 0.00342 2.08189 R15 2.09325 0.00011 0.00054 0.00108 0.00161 2.09487 R16 1.92706 -0.00014 0.00062 0.00021 0.00083 1.92789 R17 1.92444 -0.00010 0.00083 0.00050 0.00132 1.92576 A1 1.52649 -0.00024 0.00065 -0.00194 -0.00134 1.52515 A2 1.98313 -0.00026 -0.00879 0.00025 -0.00860 1.97453 A3 2.13687 0.00087 0.00468 0.01100 0.01538 2.15224 A4 1.58521 -0.00076 -0.00042 -0.00545 -0.00606 1.57916 A5 2.19073 -0.00030 0.00966 -0.00165 0.00782 2.19855 A6 1.94688 0.00014 -0.00469 -0.00585 -0.01037 1.93651 A7 1.61621 0.00053 0.00026 0.00338 0.00352 1.61973 A8 2.29391 -0.00016 -0.00130 -0.00153 -0.00291 2.29100 A9 2.36889 -0.00038 0.00000 -0.00196 -0.00209 2.36680 A10 1.65082 0.00006 -0.00050 0.00072 0.00010 1.65092 A11 2.33889 -0.00012 -0.00017 -0.00203 -0.00224 2.33665 A12 2.29208 0.00006 0.00074 0.00014 0.00082 2.29290 A13 1.48966 -0.00035 -0.00031 -0.00220 -0.00254 1.48713 A14 1.45742 0.00002 0.00119 0.00207 0.00325 1.46068 A15 2.19586 -0.00049 0.01184 -0.00583 0.00604 2.20190 A16 1.99742 -0.00094 -0.00279 -0.01151 -0.01434 1.98309 A17 2.11431 0.00027 -0.00199 0.00127 -0.00084 2.11347 A18 2.04776 0.00092 -0.00231 0.01127 0.00875 2.05651 A19 1.64566 0.00043 -0.00009 0.00163 0.00089 1.64655 A20 2.41629 -0.00103 -0.00067 -0.00365 -0.00570 2.41059 A21 2.22047 0.00067 0.00085 0.00584 0.00529 2.22576 A22 1.59396 0.00038 -0.00107 0.00381 0.00276 1.59672 A23 1.93958 -0.00024 0.00008 -0.00074 -0.00067 1.93891 A24 1.89948 0.00035 0.00161 0.00248 0.00409 1.90357 A25 1.88262 -0.00005 0.00043 -0.00058 -0.00015 1.88246 A26 1.89243 -0.00027 -0.00066 -0.00268 -0.00335 1.88908 A27 2.00517 0.00008 -0.00242 -0.00169 -0.00412 2.00105 A28 1.83993 0.00017 0.00123 0.00370 0.00491 1.84484 A29 1.90150 0.00024 0.00095 0.00421 0.00515 1.90665 A30 1.91306 0.00017 0.00169 0.00484 0.00652 1.91959 A31 1.85071 0.00001 -0.00106 0.00073 -0.00037 1.85034 D1 0.00072 0.00029 -0.00630 0.02211 0.01587 0.01659 D2 -3.05267 0.00033 0.00692 0.02332 0.03029 -3.02238 D3 1.56788 -0.00064 -0.00605 0.01529 0.00910 1.57697 D4 -1.48552 -0.00060 0.00717 0.01650 0.02352 -1.46200 D5 -2.29204 0.00044 -0.02131 0.02029 -0.00115 -2.29319 D6 0.93775 0.00048 -0.00809 0.02149 0.01327 0.95103 D7 -0.00063 -0.00026 0.00557 -0.01953 -0.01401 -0.01465 D8 2.01145 -0.00116 0.00261 -0.03117 -0.02864 1.98282 D9 -2.19158 -0.00011 0.00366 -0.01694 -0.01332 -2.20489 D10 -1.98354 -0.00003 0.01435 -0.02002 -0.00568 -1.98922 D11 0.02854 -0.00094 0.01139 -0.03166 -0.02030 0.00824 D12 2.10870 0.00011 0.01244 -0.01743 -0.00499 2.10371 D13 2.24906 0.00053 0.01699 -0.00742 0.00965 2.25871 D14 -2.02203 -0.00037 0.01403 -0.01906 -0.00498 -2.02701 D15 0.05812 0.00067 0.01508 -0.00483 0.01034 0.06846 D16 -1.56029 0.00163 -0.01315 0.03951 0.02646 -1.53383 D17 -0.03154 0.00103 -0.01259 0.03501 0.02244 -0.00910 D18 2.22131 0.00034 -0.00348 0.02833 0.02470 2.24601 D19 -0.00072 -0.00029 0.00636 -0.02231 -0.01606 -0.01679 D20 -3.08818 -0.00011 0.00508 0.00016 0.00517 -3.08301 D21 3.04612 -0.00031 -0.00791 -0.02354 -0.03161 3.01451 D22 -0.04134 -0.00014 -0.00920 -0.00107 -0.01038 -0.05172 D23 3.01266 -0.00030 -0.03645 -0.04700 -0.08343 2.92923 D24 -1.18779 -0.00055 -0.03619 -0.04919 -0.08537 -1.27315 D25 0.80010 -0.00019 -0.03372 -0.04391 -0.07761 0.72249 D26 -0.00254 -0.00029 -0.01747 -0.04554 -0.06303 -0.06557 D27 2.08020 -0.00054 -0.01722 -0.04773 -0.06497 2.01523 D28 -2.21510 -0.00019 -0.01475 -0.04246 -0.05722 -2.27232 D29 0.00072 0.00029 -0.00632 0.02214 0.01585 0.01657 D30 -1.40773 0.00029 -0.00794 0.01907 0.01120 -1.39652 D31 2.26185 -0.00046 0.00727 0.01388 0.02115 2.28300 D32 3.09046 0.00011 -0.00513 0.00051 -0.00468 3.08578 D33 1.68202 0.00011 -0.00675 -0.00255 -0.00933 1.67269 D34 -0.93159 -0.00064 0.00846 -0.00775 0.00062 -0.93097 D35 -0.03053 0.00099 -0.01218 0.03381 0.02170 -0.00884 D36 -3.12925 -0.00118 0.02616 -0.07329 -0.04696 3.10697 D37 1.39844 0.00077 -0.01145 0.03443 0.02293 1.42137 D38 -1.70028 -0.00140 0.02690 -0.07267 -0.04573 -1.74601 D39 -2.24994 0.00131 -0.02595 0.03656 0.01057 -2.23936 D40 0.93453 -0.00086 0.01240 -0.07054 -0.05809 0.87644 D41 0.03155 -0.00101 0.01259 -0.03485 -0.02241 0.00914 D42 3.13743 0.00074 -0.01930 0.05404 0.03501 -3.11075 D43 -1.09626 -0.00018 -0.02139 -0.03775 -0.05913 -1.15539 D44 -3.11422 -0.00042 -0.02158 -0.04365 -0.06524 3.10373 D45 3.09997 -0.00030 -0.02300 -0.03864 -0.06163 3.03834 D46 1.08201 -0.00054 -0.02319 -0.04454 -0.06774 1.01427 D47 1.04719 -0.00037 -0.02259 -0.04040 -0.06297 0.98422 D48 -0.97077 -0.00062 -0.02278 -0.04630 -0.06908 -1.03985 Item Value Threshold Converged? Maximum Force 0.001629 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.200455 0.001800 NO RMS Displacement 0.042257 0.001200 NO Predicted change in Energy=-4.377381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014486 0.065723 -0.010489 2 6 0 0.010489 0.143624 1.507721 3 6 0 1.354917 0.169022 1.575897 4 6 0 1.556001 0.069039 0.063907 5 6 0 1.416049 -1.363760 -0.483959 6 8 0 0.029780 -1.326468 -0.522571 7 8 0 2.130149 -2.262453 -0.819118 8 1 0 2.226450 0.754487 -0.463604 9 1 0 2.066858 0.176829 2.395540 10 6 0 -1.103328 0.061229 2.492278 11 7 0 -0.591392 -0.097586 3.855029 12 1 0 -0.128859 -1.003198 3.937031 13 1 0 -1.365244 -0.116053 4.517832 14 1 0 -1.690002 0.992795 2.450767 15 1 0 -1.791673 -0.741852 2.160409 16 1 0 -0.598741 0.709145 -0.646056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520213 0.000000 3 C 2.079434 1.346396 0.000000 4 C 1.543313 2.116311 1.528575 0.000000 5 C 2.057176 2.866112 2.568300 1.540343 0.000000 6 O 1.483462 2.506717 2.897594 2.149593 1.387307 7 O 3.248124 3.961861 3.499878 2.558365 1.195792 8 H 2.360613 3.028161 2.293883 1.094353 2.268069 9 H 3.164420 2.240085 1.085696 2.389373 3.329938 10 C 2.741053 1.488869 2.625709 3.601261 4.151607 11 N 3.916119 2.435220 3.008927 4.360236 4.945688 12 H 4.092194 2.690012 3.025004 4.357698 4.697010 13 H 4.737340 3.319766 4.016906 5.329670 5.857498 14 H 3.134090 2.121814 3.273459 4.133638 4.879910 15 H 2.937208 2.111364 3.327519 4.032343 4.203443 16 H 1.092696 2.308621 3.007589 2.357266 2.895270 6 7 8 9 10 6 O 0.000000 7 O 2.318525 0.000000 8 H 3.026419 3.039340 0.000000 9 H 3.863284 4.035855 2.921278 0.000000 10 C 3.506987 5.178824 4.506137 3.173768 0.000000 11 N 4.589051 5.825897 5.226552 3.044947 1.464374 12 H 4.474117 5.413852 5.291741 2.930841 2.042036 13 H 5.368134 6.731110 6.202646 4.045890 2.050098 14 H 4.144559 5.990187 4.887632 3.844847 1.101691 15 H 3.295126 5.154658 5.026907 3.973352 1.108556 16 H 2.134013 4.038216 2.831440 4.079226 3.244001 11 12 13 14 15 11 N 0.000000 12 H 1.020193 0.000000 13 H 1.019067 1.628805 0.000000 14 H 2.089934 2.937710 2.368074 0.000000 15 H 2.174279 2.447374 2.476067 1.761717 0.000000 16 H 4.572815 4.915038 5.285284 3.295697 3.377089 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 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 0.374618 0.883713 0.714928 2 6 0 -0.899633 0.120452 0.391256 3 6 0 -0.323812 -1.073055 0.629481 4 6 0 1.046025 -0.483297 0.964555 5 6 0 1.877908 -0.110330 -0.277026 6 8 0 1.238266 1.105394 -0.470664 7 8 0 2.774330 -0.572242 -0.919663 8 1 0 1.584321 -0.782725 1.869093 9 1 0 -0.661201 -2.101567 0.545404 10 6 0 -2.213238 0.581509 -0.136569 11 7 0 -3.040133 -0.552169 -0.555391 12 1 0 -2.604176 -1.008287 -1.357072 13 1 0 -3.947460 -0.220418 -0.879730 14 1 0 -2.749674 1.124654 0.657756 15 1 0 -2.016840 1.329087 -0.931208 16 1 0 0.403987 1.745284 1.386357 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9626238 1.0176107 0.9860134 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1374190576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 7.15D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610479/Gau-32190.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999784 0.020745 -0.000911 -0.001273 Ang= 2.38 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=64134385. 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) = -437.957010646 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0091 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 -0.001886974 -0.001545765 -0.001041610 2 6 0.001406607 0.000903058 -0.000714609 3 6 -0.000143304 0.000133005 0.000450393 4 6 0.003548568 0.000680358 0.000029793 5 6 -0.002847778 0.001296769 -0.001029599 6 8 0.002337721 -0.001038527 -0.000033482 7 8 -0.000750036 0.000910252 0.000686420 8 1 -0.002043858 -0.000759792 0.000351371 9 1 -0.000714076 -0.000316144 -0.000454416 10 6 -0.002068021 0.000233738 0.001252126 11 7 0.000506874 -0.001092900 0.000474057 12 1 -0.000309419 0.000621599 -0.000305544 13 1 0.000307337 0.000848298 -0.000872131 14 1 0.000329886 -0.001086176 0.000485835 15 1 0.000328568 0.000650666 -0.000457364 16 1 0.001997905 -0.000438439 0.001178760 ------------------------------------------------------------------- Cartesian Forces: Max 0.003548568 RMS 0.001173968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002220851 RMS 0.000573674 Search for a local minimum. Step number 5 out of a maximum of 100 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 3 4 5 DE= -3.79D-04 DEPred=-4.38D-04 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 1.4270D+00 8.2988D-01 Trust test= 8.65D-01 RLast= 2.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00359 0.00848 0.01055 0.01178 0.01574 Eigenvalues --- 0.01793 0.03209 0.03883 0.04534 0.04743 Eigenvalues --- 0.05485 0.05579 0.06062 0.06752 0.10210 Eigenvalues --- 0.10495 0.13095 0.13681 0.15836 0.15975 Eigenvalues --- 0.16291 0.16351 0.19736 0.22038 0.24438 Eigenvalues --- 0.24707 0.27867 0.29060 0.31264 0.31946 Eigenvalues --- 0.32155 0.32242 0.33219 0.33655 0.36230 Eigenvalues --- 0.36911 0.41302 0.44371 0.44432 0.46816 Eigenvalues --- 0.51304 1.01419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.13932104D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.15629 0.11051 -0.26681 Iteration 1 RMS(Cart)= 0.01688044 RMS(Int)= 0.00027554 Iteration 2 RMS(Cart)= 0.00027894 RMS(Int)= 0.00005789 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00005789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87279 -0.00003 -0.00168 0.00005 -0.00157 2.87122 R2 2.91644 -0.00035 0.00107 0.00267 0.00374 2.92018 R3 2.80334 0.00010 0.00428 -0.00290 0.00138 2.80472 R4 2.06490 -0.00207 0.00246 -0.00577 -0.00331 2.06158 R5 2.54432 -0.00040 -0.00008 -0.00117 -0.00124 2.54308 R6 2.81355 0.00105 -0.00135 0.00297 0.00163 2.81518 R7 2.88859 -0.00001 0.00081 -0.00075 -0.00001 2.88858 R8 2.05167 -0.00081 0.00100 -0.00211 -0.00111 2.05055 R9 2.91083 -0.00093 0.00027 -0.00300 -0.00272 2.90810 R10 2.06803 -0.00190 0.00255 -0.00537 -0.00282 2.06520 R11 2.62163 -0.00222 0.00140 -0.00529 -0.00390 2.61773 R12 2.25972 -0.00132 0.00079 -0.00103 -0.00024 2.25948 R13 2.76727 -0.00052 -0.00010 -0.00161 -0.00171 2.76556 R14 2.08189 -0.00111 0.00162 -0.00322 -0.00160 2.08029 R15 2.09487 -0.00054 0.00059 -0.00146 -0.00087 2.09400 R16 1.92789 -0.00072 0.00053 -0.00156 -0.00104 1.92685 R17 1.92576 -0.00082 0.00073 -0.00180 -0.00106 1.92469 A1 1.52515 -0.00003 0.00020 -0.00089 -0.00076 1.52439 A2 1.97453 0.00040 -0.00695 0.00952 0.00254 1.97707 A3 2.15224 -0.00012 0.00539 -0.00336 0.00175 2.15399 A4 1.57916 0.00006 -0.00121 0.00122 0.00003 1.57918 A5 2.19855 -0.00054 0.00738 -0.01380 -0.00657 2.19197 A6 1.93651 0.00019 -0.00461 0.00595 0.00140 1.93791 A7 1.61973 0.00004 0.00072 0.00076 0.00145 1.62117 A8 2.29100 0.00020 -0.00128 0.00080 -0.00064 2.29036 A9 2.36680 -0.00025 -0.00033 -0.00139 -0.00187 2.36492 A10 1.65092 -0.00002 -0.00030 0.00078 0.00044 1.65136 A11 2.33665 -0.00023 -0.00046 -0.00120 -0.00166 2.33499 A12 2.29290 0.00026 0.00060 0.00092 0.00152 2.29441 A13 1.48713 0.00001 -0.00060 -0.00031 -0.00089 1.48624 A14 1.46068 -0.00073 0.00127 -0.00405 -0.00281 1.45787 A15 2.20190 -0.00014 0.00850 -0.01457 -0.00608 2.19582 A16 1.98309 0.00002 -0.00402 0.00252 -0.00155 1.98153 A17 2.11347 0.00018 -0.00140 0.00471 0.00320 2.11667 A18 2.05651 0.00023 -0.00010 0.00351 0.00320 2.05971 A19 1.64655 0.00118 0.00008 0.00446 0.00457 1.65112 A20 2.41059 -0.00065 -0.00132 -0.00279 -0.00405 2.40654 A21 2.22576 -0.00053 0.00137 -0.00183 -0.00040 2.22536 A22 1.59672 -0.00052 -0.00025 -0.00169 -0.00198 1.59474 A23 1.93891 -0.00077 -0.00005 -0.00282 -0.00288 1.93603 A24 1.90357 0.00052 0.00167 0.00156 0.00322 1.90679 A25 1.88246 -0.00008 0.00025 -0.00048 -0.00023 1.88223 A26 1.88908 -0.00018 -0.00095 -0.00200 -0.00294 1.88614 A27 2.00105 0.00078 -0.00219 0.00494 0.00275 2.00380 A28 1.84484 -0.00023 0.00155 -0.00114 0.00040 1.84524 A29 1.90665 -0.00017 0.00141 -0.00042 0.00098 1.90763 A30 1.91959 -0.00078 0.00210 -0.00381 -0.00171 1.91787 A31 1.85034 0.00060 -0.00074 0.00477 0.00402 1.85436 D1 0.01659 -0.00042 -0.00153 -0.01064 -0.01217 0.00442 D2 -3.02238 -0.00032 0.00915 -0.01204 -0.00287 -3.02525 D3 1.57697 -0.00039 -0.00244 -0.01017 -0.01259 1.56438 D4 -1.46200 -0.00028 0.00825 -0.01157 -0.00330 -1.46529 D5 -2.29319 0.00038 -0.01377 0.01001 -0.00384 -2.29703 D6 0.95103 0.00048 -0.00308 0.00861 0.00546 0.95648 D7 -0.01465 0.00038 0.00136 0.00940 0.01074 -0.00390 D8 1.98282 0.00050 -0.00281 0.01259 0.00971 1.99253 D9 -2.20489 0.00019 0.00025 0.00960 0.00983 -2.19507 D10 -1.98922 -0.00002 0.00826 -0.00008 0.00820 -1.98103 D11 0.00824 0.00011 0.00409 0.00311 0.00716 0.01540 D12 2.10371 -0.00021 0.00716 0.00012 0.00728 2.11100 D13 2.25871 -0.00011 0.01234 -0.00361 0.00881 2.26752 D14 -2.02701 0.00001 0.00816 -0.00042 0.00777 -2.01924 D15 0.06846 -0.00030 0.01123 -0.00341 0.00789 0.07636 D16 -1.53383 -0.00011 -0.00425 -0.00288 -0.00707 -1.54090 D17 -0.00910 -0.00012 -0.00452 -0.00344 -0.00791 -0.01701 D18 2.24601 -0.00064 0.00164 -0.01634 -0.01480 2.23121 D19 -0.01679 0.00043 0.00155 0.01075 0.01230 -0.00448 D20 -3.08301 0.00023 0.00405 0.00385 0.00791 -3.07510 D21 3.01451 0.00036 -0.00999 0.01249 0.00247 3.01698 D22 -0.05172 0.00016 -0.00749 0.00559 -0.00192 -0.05364 D23 2.92923 0.00008 -0.03628 0.00177 -0.03449 2.89474 D24 -1.27315 -0.00028 -0.03642 -0.00143 -0.03784 -1.31099 D25 0.72249 -0.00032 -0.03363 -0.00223 -0.03585 0.68664 D26 -0.06557 0.00020 -0.02099 -0.00046 -0.02146 -0.08703 D27 2.01523 -0.00017 -0.02113 -0.00366 -0.02481 1.99042 D28 -2.27232 -0.00021 -0.01835 -0.00446 -0.02281 -2.29513 D29 0.01657 -0.00042 -0.00155 -0.01063 -0.01216 0.00442 D30 -1.39652 0.00038 -0.00331 -0.00563 -0.00890 -1.40542 D31 2.28300 -0.00051 0.00794 -0.02695 -0.01903 2.26397 D32 3.08578 -0.00026 -0.00401 -0.00414 -0.00814 3.07764 D33 1.67269 0.00054 -0.00576 0.00086 -0.00488 1.66781 D34 -0.93097 -0.00035 0.00549 -0.02046 -0.01501 -0.94599 D35 -0.00884 -0.00012 -0.00438 -0.00335 -0.00772 -0.01656 D36 3.10697 0.00009 0.00934 -0.01078 -0.00148 3.10549 D37 1.42137 -0.00045 -0.00372 -0.00598 -0.00971 1.41166 D38 -1.74601 -0.00024 0.01000 -0.01342 -0.00347 -1.74948 D39 -2.23936 0.00040 -0.01489 0.01500 0.00013 -2.23923 D40 0.87644 0.00061 -0.00117 0.00757 0.00638 0.88282 D41 0.00914 0.00012 0.00452 0.00348 0.00799 0.01713 D42 -3.11075 -0.00005 -0.00683 0.00977 0.00281 -3.10794 D43 -1.15539 -0.00005 -0.02288 -0.00565 -0.02852 -1.18390 D44 3.10373 -0.00024 -0.02395 -0.00900 -0.03296 3.07077 D45 3.03834 -0.00012 -0.02430 -0.00461 -0.02890 3.00944 D46 1.01427 -0.00030 -0.02537 -0.00796 -0.03334 0.98092 D47 0.98422 -0.00019 -0.02424 -0.00481 -0.02905 0.95517 D48 -1.03985 -0.00037 -0.02532 -0.00817 -0.03349 -1.07334 Item Value Threshold Converged? Maximum Force 0.002221 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.069955 0.001800 NO RMS Displacement 0.016877 0.001200 NO Predicted change in Energy=-1.072943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011168 0.053435 -0.009800 2 6 0 0.010175 0.148790 1.506587 3 6 0 1.354038 0.171231 1.573957 4 6 0 1.554685 0.072007 0.061866 5 6 0 1.423595 -1.361367 -0.482628 6 8 0 0.038726 -1.343796 -0.509613 7 8 0 2.146969 -2.252259 -0.818267 8 1 0 2.211231 0.765084 -0.470048 9 1 0 2.064672 0.180271 2.393941 10 6 0 -1.102079 0.070464 2.494540 11 7 0 -0.584488 -0.116081 3.850655 12 1 0 -0.160122 -1.040217 3.925236 13 1 0 -1.352234 -0.100227 4.519733 14 1 0 -1.673173 1.011348 2.473491 15 1 0 -1.804936 -0.715157 2.152971 16 1 0 -0.602289 0.686995 -0.652006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519383 0.000000 3 C 2.079775 1.345738 0.000000 4 C 1.545292 2.116277 1.528570 0.000000 5 C 2.054307 2.869723 2.565782 1.538902 0.000000 6 O 1.484192 2.508723 2.892510 2.151562 1.385243 7 O 3.245225 3.966846 3.496395 2.554926 1.195664 8 H 2.357657 3.021846 2.294646 1.092859 2.267669 9 H 3.164007 2.238157 1.085107 2.389641 3.326000 10 C 2.740681 1.489730 2.624907 3.602264 4.158450 11 N 3.909816 2.432783 3.003961 4.355039 4.935634 12 H 4.087777 2.700481 3.047753 4.370725 4.694738 13 H 4.732774 3.316204 4.009387 5.324699 5.858269 14 H 3.149816 2.124281 3.267868 4.137314 4.894731 15 H 2.926866 2.111597 3.331674 4.034774 4.217509 16 H 1.090943 2.307445 3.008013 2.353797 2.885946 6 7 8 9 10 6 O 0.000000 7 O 2.316303 0.000000 8 H 3.027989 3.038050 0.000000 9 H 3.854590 4.030168 2.926760 0.000000 10 C 3.510912 5.189031 4.499923 3.170250 0.000000 11 N 4.572485 5.815750 5.221204 3.037744 1.463471 12 H 4.449672 5.412257 5.310457 2.963809 2.041515 13 H 5.364285 6.735718 6.192331 4.033970 2.047710 14 H 4.168478 6.006686 4.879924 3.829948 1.100842 15 H 3.299034 5.177691 5.020053 3.979161 1.108096 16 H 2.134312 4.028061 2.820479 4.080103 3.245097 11 12 13 14 15 11 N 0.000000 12 H 1.019645 0.000000 13 H 1.018503 1.630380 0.000000 14 H 2.086363 2.933565 2.350682 0.000000 15 H 2.174976 2.439672 2.486894 1.760940 0.000000 16 H 4.573752 4.912221 5.284791 3.319748 3.358613 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 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 0.373228 0.891761 0.701973 2 6 0 -0.901867 0.123399 0.398201 3 6 0 -0.321519 -1.067406 0.635245 4 6 0 1.046734 -0.473185 0.968877 5 6 0 1.878300 -0.109546 -0.273895 6 8 0 1.232704 1.096756 -0.490547 7 8 0 2.777755 -0.577861 -0.907358 8 1 0 1.581113 -0.755393 1.879447 9 1 0 -0.657663 -2.095932 0.554018 10 6 0 -2.220377 0.577251 -0.126054 11 7 0 -3.027940 -0.561209 -0.565935 12 1 0 -2.597868 -0.981266 -1.389505 13 1 0 -3.949309 -0.240119 -0.858048 14 1 0 -2.769788 1.096718 0.674042 15 1 0 -2.030947 1.341739 -0.905512 16 1 0 0.409385 1.757918 1.364258 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9684741 1.0181915 0.9873207 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2856931823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 7.24D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610479/Gau-32190.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 0.003410 0.000180 -0.000732 Ang= 0.40 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=64134385. 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) = -437.957132506 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0090 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 -0.000507835 -0.000400294 -0.000437901 2 6 0.000209765 -0.000374900 -0.000498260 3 6 0.000157629 0.001112731 0.000181727 4 6 0.001088799 -0.000560490 -0.000314229 5 6 -0.001204522 0.000325619 -0.000357717 6 8 0.001724317 0.000279697 -0.000032607 7 8 -0.000405641 0.000242367 0.000173808 8 1 -0.001072437 -0.000419664 0.000223148 9 1 -0.000383406 -0.000198831 -0.000265902 10 6 -0.001229450 0.000200173 0.000830672 11 7 0.000275336 -0.000759546 0.000596843 12 1 -0.000153302 0.000377569 -0.000062104 13 1 0.000241208 0.000446845 -0.000340081 14 1 0.000164709 -0.000628579 0.000033188 15 1 0.000145855 0.000410390 -0.000244422 16 1 0.000948976 -0.000053085 0.000513839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724317 RMS 0.000580867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001391334 RMS 0.000305677 Search for a local minimum. Step number 6 out of a maximum of 100 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 3 4 5 6 DE= -1.22D-04 DEPred=-1.07D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 1.4270D+00 3.6011D-01 Trust test= 1.14D+00 RLast= 1.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00322 0.00938 0.01045 0.01180 0.01605 Eigenvalues --- 0.01891 0.02862 0.03784 0.04491 0.04714 Eigenvalues --- 0.05501 0.05626 0.06048 0.06775 0.10214 Eigenvalues --- 0.10550 0.13238 0.13674 0.15835 0.15976 Eigenvalues --- 0.16199 0.16661 0.20470 0.21982 0.24366 Eigenvalues --- 0.25048 0.27934 0.29065 0.31317 0.31994 Eigenvalues --- 0.32158 0.32232 0.33025 0.33817 0.34353 Eigenvalues --- 0.37096 0.41832 0.44216 0.44382 0.44455 Eigenvalues --- 0.51408 1.01101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-8.78362771D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42389 -0.28179 -0.13751 -0.00460 Iteration 1 RMS(Cart)= 0.01120915 RMS(Int)= 0.00015392 Iteration 2 RMS(Cart)= 0.00016093 RMS(Int)= 0.00002059 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87122 0.00020 -0.00142 0.00045 -0.00097 2.87025 R2 2.92018 -0.00046 0.00297 -0.00122 0.00173 2.92191 R3 2.80472 -0.00029 0.00177 -0.00218 -0.00042 2.80429 R4 2.06158 -0.00087 -0.00061 -0.00203 -0.00264 2.05895 R5 2.54308 0.00003 -0.00064 -0.00011 -0.00075 2.54232 R6 2.81518 0.00095 0.00027 0.00308 0.00335 2.81853 R7 2.88858 0.00010 0.00017 0.00054 0.00071 2.88929 R8 2.05055 -0.00045 -0.00019 -0.00097 -0.00115 2.04940 R9 2.90810 -0.00040 -0.00151 -0.00097 -0.00246 2.90564 R10 2.06520 -0.00102 -0.00034 -0.00282 -0.00316 2.06204 R11 2.61773 -0.00139 -0.00147 -0.00330 -0.00475 2.61298 R12 2.25948 -0.00047 0.00028 -0.00035 -0.00007 2.25940 R13 2.76556 0.00030 -0.00080 0.00054 -0.00026 2.76530 R14 2.08029 -0.00062 -0.00018 -0.00168 -0.00186 2.07843 R15 2.09400 -0.00031 -0.00013 -0.00095 -0.00108 2.09292 R16 1.92685 -0.00041 -0.00031 -0.00090 -0.00121 1.92564 R17 1.92469 -0.00040 -0.00025 -0.00082 -0.00107 1.92362 A1 1.52439 0.00024 -0.00051 0.00128 0.00076 1.52515 A2 1.97707 0.00019 -0.00024 0.00138 0.00113 1.97819 A3 2.15399 -0.00013 0.00298 -0.00112 0.00184 2.15583 A4 1.57918 -0.00027 -0.00085 -0.00010 -0.00096 1.57822 A5 2.19197 -0.00025 -0.00157 -0.00604 -0.00762 2.18436 A6 1.93791 0.00016 -0.00093 0.00355 0.00261 1.94051 A7 1.62117 -0.00030 0.00112 -0.00143 -0.00034 1.62084 A8 2.29036 0.00057 -0.00070 0.00324 0.00253 2.29289 A9 2.36492 -0.00026 -0.00109 -0.00072 -0.00183 2.36309 A10 1.65136 0.00012 0.00020 0.00098 0.00115 1.65251 A11 2.33499 -0.00017 -0.00102 -0.00139 -0.00243 2.33256 A12 2.29441 0.00005 0.00077 -0.00011 0.00064 2.29505 A13 1.48624 -0.00006 -0.00074 -0.00090 -0.00165 1.48459 A14 1.45787 -0.00007 -0.00072 -0.00065 -0.00136 1.45651 A15 2.19582 -0.00017 -0.00159 -0.00668 -0.00826 2.18757 A16 1.98153 0.00023 -0.00273 0.00707 0.00433 1.98586 A17 2.11667 -0.00002 0.00122 -0.00012 0.00105 2.11772 A18 2.05971 -0.00000 0.00257 -0.00109 0.00144 2.06114 A19 1.65112 0.00011 0.00206 0.00025 0.00227 1.65339 A20 2.40654 0.00011 -0.00254 0.00073 -0.00190 2.40464 A21 2.22536 -0.00022 0.00059 -0.00081 -0.00031 2.22505 A22 1.59474 0.00023 -0.00046 0.00054 0.00009 1.59483 A23 1.93603 -0.00024 -0.00131 -0.00046 -0.00178 1.93426 A24 1.90679 0.00007 0.00196 -0.00081 0.00116 1.90795 A25 1.88223 -0.00006 -0.00012 0.00027 0.00015 1.88238 A26 1.88614 0.00000 -0.00173 0.00017 -0.00156 1.88458 A27 2.00380 0.00039 0.00055 0.00224 0.00279 2.00659 A28 1.84524 -0.00016 0.00088 -0.00158 -0.00070 1.84454 A29 1.90763 0.00005 0.00116 0.00100 0.00216 1.90979 A30 1.91787 -0.00021 0.00022 -0.00054 -0.00033 1.91754 A31 1.85436 0.00021 0.00164 0.00241 0.00404 1.85840 D1 0.00442 0.00010 -0.00297 0.00833 0.00536 0.00979 D2 -3.02525 0.00004 0.00316 -0.00059 0.00258 -3.02267 D3 1.56438 -0.00010 -0.00411 0.00870 0.00458 1.56896 D4 -1.46529 -0.00016 0.00202 -0.00021 0.00180 -1.46349 D5 -2.29703 0.00030 -0.00202 0.01575 0.01372 -2.28330 D6 0.95648 0.00024 0.00411 0.00683 0.01094 0.96742 D7 -0.00390 -0.00009 0.00262 -0.00735 -0.00473 -0.00863 D8 1.99253 0.00017 0.00007 0.00008 0.00014 1.99267 D9 -2.19507 0.00006 0.00231 -0.00371 -0.00140 -2.19647 D10 -1.98103 -0.00029 0.00283 -0.00873 -0.00589 -1.98692 D11 0.01540 -0.00004 0.00028 -0.00129 -0.00102 0.01438 D12 2.11100 -0.00014 0.00252 -0.00508 -0.00257 2.10843 D13 2.26752 -0.00018 0.00529 -0.01098 -0.00569 2.26183 D14 -2.01924 0.00007 0.00274 -0.00355 -0.00081 -2.02005 D15 0.07636 -0.00003 0.00498 -0.00734 -0.00236 0.07400 D16 -1.54090 -0.00010 0.00062 0.00008 0.00071 -1.54018 D17 -0.01701 0.00004 -0.00030 0.00141 0.00111 -0.01589 D18 2.23121 -0.00033 -0.00280 -0.00425 -0.00706 2.22416 D19 -0.00448 -0.00010 0.00300 -0.00844 -0.00544 -0.00992 D20 -3.07510 -0.00000 0.00414 -0.00086 0.00326 -3.07184 D21 3.01698 0.00006 -0.00353 0.00157 -0.00197 3.01501 D22 -0.05364 0.00016 -0.00239 0.00915 0.00673 -0.04691 D23 2.89474 0.00016 -0.02688 0.00922 -0.01765 2.87708 D24 -1.31099 0.00006 -0.02857 0.00863 -0.01993 -1.33092 D25 0.68664 -0.00012 -0.02660 0.00650 -0.02009 0.66655 D26 -0.08703 0.00003 -0.01825 -0.00368 -0.02193 -0.10897 D27 1.99042 -0.00007 -0.01994 -0.00426 -0.02421 1.96621 D28 -2.29513 -0.00025 -0.01796 -0.00640 -0.02437 -2.31950 D29 0.00442 0.00010 -0.00297 0.00832 0.00535 0.00977 D30 -1.40542 0.00025 -0.00227 0.01055 0.00829 -1.39712 D31 2.26397 -0.00016 -0.00498 -0.00061 -0.00560 2.25837 D32 3.07764 -0.00001 -0.00417 0.00094 -0.00325 3.07439 D33 1.66781 0.00014 -0.00347 0.00316 -0.00031 1.66750 D34 -0.94599 -0.00027 -0.00618 -0.00800 -0.01420 -0.96019 D35 -0.01656 0.00003 -0.00032 0.00138 0.00107 -0.01549 D36 3.10549 0.00000 -0.00701 0.01179 0.00481 3.11030 D37 1.41166 -0.00011 -0.00098 -0.00116 -0.00216 1.40950 D38 -1.74948 -0.00014 -0.00767 0.00925 0.00158 -1.74790 D39 -2.23923 0.00027 0.00127 0.00982 0.01109 -2.22814 D40 0.88282 0.00024 -0.00542 0.02022 0.01482 0.89764 D41 0.01713 -0.00004 0.00034 -0.00142 -0.00110 0.01604 D42 -3.10794 -0.00002 0.00595 -0.01024 -0.00423 -3.11217 D43 -1.18390 -0.00007 -0.02073 -0.00571 -0.02643 -1.21034 D44 3.07077 -0.00023 -0.02348 -0.00889 -0.03237 3.03840 D45 3.00944 -0.00001 -0.02126 -0.00456 -0.02582 2.98362 D46 0.98092 -0.00017 -0.02402 -0.00773 -0.03176 0.94917 D47 0.95517 -0.00005 -0.02151 -0.00405 -0.02556 0.92962 D48 -1.07334 -0.00021 -0.02426 -0.00723 -0.03149 -1.10483 Item Value Threshold Converged? Maximum Force 0.001391 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.053929 0.001800 NO RMS Displacement 0.011213 0.001200 NO Predicted change in Energy=-4.425126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011338 0.049966 -0.011191 2 6 0 0.009439 0.150291 1.504361 3 6 0 1.352721 0.182607 1.571348 4 6 0 1.555753 0.071585 0.060015 5 6 0 1.425144 -1.362335 -0.479458 6 8 0 0.042782 -1.348059 -0.507875 7 8 0 2.150517 -2.253915 -0.808757 8 1 0 2.202722 0.766173 -0.478192 9 1 0 2.061100 0.196854 2.392401 10 6 0 -1.101634 0.070712 2.496210 11 7 0 -0.578888 -0.132590 3.847782 12 1 0 -0.183113 -1.068755 3.920768 13 1 0 -1.339102 -0.087028 4.523204 14 1 0 -1.664591 1.015544 2.488509 15 1 0 -1.812417 -0.704156 2.148388 16 1 0 -0.595831 0.683627 -0.656896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518870 0.000000 3 C 2.078781 1.345339 0.000000 4 C 1.546207 2.117408 1.528946 0.000000 5 C 2.052490 2.868413 2.568637 1.537601 0.000000 6 O 1.483967 2.509035 2.895177 2.151040 1.382728 7 O 3.243465 3.964207 3.498288 2.552736 1.195625 8 H 2.352276 3.019986 2.294268 1.091186 2.266092 9 H 3.162334 2.236089 1.084496 2.389789 3.329126 10 C 2.743391 1.491503 2.625214 3.605101 4.158464 11 N 3.908116 2.432648 3.002102 4.352650 4.924777 12 H 4.092634 2.713332 3.073185 4.385139 4.694110 13 H 4.733201 3.314860 4.004006 5.322161 5.856115 14 H 3.160630 2.125933 3.261770 4.142374 4.899959 15 H 2.925503 2.112821 3.337278 4.038273 4.221442 16 H 1.089548 2.306909 3.002157 2.349015 2.881281 6 7 8 9 10 6 O 0.000000 7 O 2.313797 0.000000 8 H 3.022615 3.038573 0.000000 9 H 3.856419 4.032576 2.929929 0.000000 10 C 3.513847 5.186828 4.499944 3.166950 0.000000 11 N 4.564602 5.799399 5.221033 3.032525 1.463333 12 H 4.443188 5.405445 5.330105 2.995691 2.042408 13 H 5.367640 6.730724 6.187603 4.022721 2.046943 14 H 4.180916 6.009690 4.880534 3.815792 1.099859 15 H 3.303348 5.181825 5.018180 3.984407 1.107526 16 H 2.134896 4.024257 2.805467 4.073627 3.251704 11 12 13 14 15 11 N 0.000000 12 H 1.019004 0.000000 13 H 1.017936 1.631878 0.000000 14 H 2.084368 2.930946 2.337005 0.000000 15 H 2.176287 2.434932 2.498925 1.759234 0.000000 16 H 4.578059 4.918962 5.289593 3.338561 3.357923 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 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 0.374916 0.898394 0.694609 2 6 0 -0.901236 0.128751 0.401262 3 6 0 -0.323078 -1.059294 0.654676 4 6 0 1.049251 -0.464945 0.972698 5 6 0 1.876040 -0.111547 -0.274597 6 8 0 1.233001 1.091514 -0.500612 7 8 0 2.771303 -0.588244 -0.907673 8 1 0 1.584522 -0.729704 1.885975 9 1 0 -0.662261 -2.086980 0.584340 10 6 0 -2.222607 0.575548 -0.126880 11 7 0 -3.018396 -0.568599 -0.572963 12 1 0 -2.597277 -0.968415 -1.410325 13 1 0 -3.951001 -0.258861 -0.838492 14 1 0 -2.780064 1.085947 0.672134 15 1 0 -2.036161 1.345549 -0.900800 16 1 0 0.416875 1.765053 1.353590 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9524501 1.0192968 0.9897887 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.3781874474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 7.29D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610479/Gau-32190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.004024 -0.000157 0.000011 Ang= 0.46 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=64134385. 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) = -437.957176347 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0090 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 0.000582768 -0.000559295 -0.000347120 2 6 -0.000605624 0.000028721 -0.000226451 3 6 0.000609257 0.000070304 0.000055792 4 6 -0.000893879 0.000290381 0.000407386 5 6 0.000073553 -0.000228199 0.000154546 6 8 0.000305903 0.000269248 -0.000147437 7 8 -0.000064325 -0.000104162 -0.000196103 8 1 0.000034427 0.000012464 -0.000139001 9 1 -0.000021809 -0.000072256 0.000027707 10 6 -0.000135995 0.000172785 0.000184253 11 7 0.000143677 -0.000184162 0.000260882 12 1 -0.000045965 0.000055401 0.000060823 13 1 0.000066698 0.000071098 0.000015322 14 1 -0.000022393 -0.000072256 -0.000149973 15 1 0.000027443 0.000072168 -0.000049708 16 1 -0.000053737 0.000177759 0.000089083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893879 RMS 0.000261116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417488 RMS 0.000122640 Search for a local minimum. Step number 7 out of a maximum of 100 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 4 5 6 7 DE= -4.38D-05 DEPred=-4.43D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 9.74D-02 DXNew= 1.4270D+00 2.9221D-01 Trust test= 9.91D-01 RLast= 9.74D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00341 0.00957 0.01019 0.01172 0.01582 Eigenvalues --- 0.01878 0.02804 0.03722 0.04453 0.04690 Eigenvalues --- 0.05500 0.05644 0.06084 0.06774 0.10208 Eigenvalues --- 0.10485 0.13224 0.13699 0.15807 0.15977 Eigenvalues --- 0.16174 0.17175 0.20525 0.21915 0.24257 Eigenvalues --- 0.24996 0.27921 0.29439 0.31327 0.31991 Eigenvalues --- 0.32163 0.32224 0.33248 0.33633 0.35017 Eigenvalues --- 0.37054 0.41839 0.43423 0.44380 0.44467 Eigenvalues --- 0.51672 1.01274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.32757143D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99194 0.18093 -0.20669 -0.03653 0.07036 Iteration 1 RMS(Cart)= 0.00448801 RMS(Int)= 0.00001414 Iteration 2 RMS(Cart)= 0.00001166 RMS(Int)= 0.00001185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87025 0.00021 0.00014 0.00073 0.00086 2.87111 R2 2.92191 -0.00033 0.00042 -0.00187 -0.00145 2.92046 R3 2.80429 -0.00013 -0.00083 0.00015 -0.00068 2.80361 R4 2.05895 0.00008 -0.00116 0.00117 0.00001 2.05896 R5 2.54232 0.00033 -0.00019 0.00073 0.00054 2.54286 R6 2.81853 0.00018 0.00059 0.00018 0.00076 2.81930 R7 2.88929 -0.00006 -0.00021 -0.00016 -0.00036 2.88893 R8 2.04940 0.00001 -0.00043 0.00036 -0.00007 2.04933 R9 2.90564 0.00023 -0.00054 0.00099 0.00045 2.90609 R10 2.06204 0.00010 -0.00109 0.00106 -0.00003 2.06201 R11 2.61298 -0.00025 -0.00100 0.00026 -0.00073 2.61224 R12 2.25940 0.00009 -0.00023 0.00027 0.00004 2.25945 R13 2.76530 0.00038 -0.00027 0.00109 0.00082 2.76612 R14 2.07843 -0.00005 -0.00066 0.00037 -0.00030 2.07813 R15 2.09292 -0.00005 -0.00029 0.00007 -0.00022 2.09270 R16 1.92564 -0.00006 -0.00030 0.00009 -0.00021 1.92543 R17 1.92362 -0.00004 -0.00036 0.00020 -0.00016 1.92346 A1 1.52515 0.00006 -0.00020 0.00008 -0.00011 1.52504 A2 1.97819 0.00018 0.00220 0.00026 0.00245 1.98065 A3 2.15583 -0.00015 -0.00102 -0.00091 -0.00190 2.15393 A4 1.57822 0.00002 0.00029 -0.00019 0.00009 1.57831 A5 2.18436 -0.00003 -0.00296 0.00141 -0.00151 2.18285 A6 1.94051 -0.00001 0.00136 -0.00019 0.00115 1.94166 A7 1.62084 -0.00015 0.00009 -0.00036 -0.00027 1.62057 A8 2.29289 0.00042 0.00019 0.00142 0.00165 2.29453 A9 2.36309 -0.00026 -0.00024 -0.00078 -0.00098 2.36211 A10 1.65251 -0.00008 0.00015 -0.00056 -0.00041 1.65210 A11 2.33256 0.00001 -0.00016 0.00019 0.00004 2.33260 A12 2.29505 0.00008 0.00011 0.00039 0.00050 2.29556 A13 1.48459 0.00017 -0.00000 0.00083 0.00082 1.48541 A14 1.45651 0.00001 -0.00079 0.00095 0.00017 1.45668 A15 2.18757 -0.00005 -0.00318 0.00158 -0.00159 2.18598 A16 1.98586 0.00013 0.00065 0.00052 0.00116 1.98703 A17 2.11772 -0.00009 0.00091 -0.00052 0.00038 2.11809 A18 2.06114 -0.00008 0.00063 -0.00161 -0.00098 2.06017 A19 1.65339 -0.00016 0.00076 -0.00138 -0.00063 1.65276 A20 2.40464 0.00025 -0.00038 0.00131 0.00092 2.40555 A21 2.22505 -0.00010 -0.00039 0.00007 -0.00033 2.22472 A22 1.59483 0.00012 -0.00026 0.00063 0.00038 1.59521 A23 1.93426 -0.00000 -0.00047 0.00055 0.00008 1.93433 A24 1.90795 -0.00011 0.00014 -0.00125 -0.00111 1.90684 A25 1.88238 -0.00001 -0.00011 0.00015 0.00004 1.88242 A26 1.88458 0.00009 -0.00027 0.00090 0.00063 1.88521 A27 2.00659 0.00007 0.00100 -0.00010 0.00090 2.00749 A28 1.84454 -0.00005 -0.00030 -0.00038 -0.00068 1.84386 A29 1.90979 0.00009 -0.00018 0.00089 0.00071 1.91050 A30 1.91754 0.00006 -0.00080 0.00123 0.00044 1.91798 A31 1.85840 -0.00004 0.00085 -0.00051 0.00035 1.85875 D1 0.00979 -0.00007 -0.00162 0.00004 -0.00158 0.00820 D2 -3.02267 -0.00007 -0.00271 -0.00222 -0.00493 -3.02760 D3 1.56896 -0.00003 -0.00150 -0.00015 -0.00166 1.56730 D4 -1.46349 -0.00004 -0.00259 -0.00241 -0.00501 -1.46850 D5 -2.28330 0.00001 0.00285 -0.00140 0.00147 -2.28183 D6 0.96742 0.00000 0.00177 -0.00366 -0.00187 0.96555 D7 -0.00863 0.00006 0.00143 -0.00004 0.00139 -0.00724 D8 1.99267 0.00016 0.00221 0.00021 0.00242 1.99509 D9 -2.19647 0.00006 0.00154 -0.00066 0.00088 -2.19559 D10 -1.98692 -0.00012 -0.00076 -0.00031 -0.00106 -1.98798 D11 0.01438 -0.00001 0.00002 -0.00006 -0.00003 0.01435 D12 2.10843 -0.00012 -0.00064 -0.00093 -0.00157 2.10686 D13 2.26183 -0.00011 -0.00161 -0.00043 -0.00204 2.25979 D14 -2.02005 -0.00000 -0.00084 -0.00018 -0.00102 -2.02107 D15 0.07400 -0.00011 -0.00150 -0.00105 -0.00256 0.07144 D16 -1.54018 -0.00006 0.00009 0.00006 0.00015 -1.54003 D17 -0.01589 0.00001 -0.00002 0.00006 0.00003 -0.01586 D18 2.22416 -0.00002 -0.00275 0.00148 -0.00125 2.22290 D19 -0.00992 0.00007 0.00164 -0.00004 0.00161 -0.00831 D20 -3.07184 -0.00001 0.00031 -0.00041 -0.00010 -3.07193 D21 3.01501 0.00015 0.00284 0.00262 0.00547 3.02048 D22 -0.04691 0.00007 0.00151 0.00224 0.00376 -0.04314 D23 2.87708 0.00007 0.00313 0.00387 0.00700 2.88408 D24 -1.33092 0.00011 0.00259 0.00453 0.00712 -1.32380 D25 0.66655 -0.00001 0.00226 0.00352 0.00578 0.67233 D26 -0.10897 0.00002 0.00154 0.00052 0.00206 -0.10691 D27 1.96621 0.00006 0.00100 0.00118 0.00218 1.96839 D28 -2.31950 -0.00006 0.00067 0.00016 0.00084 -2.31866 D29 0.00977 -0.00007 -0.00162 0.00004 -0.00158 0.00819 D30 -1.39712 -0.00014 -0.00065 -0.00131 -0.00196 -1.39908 D31 2.25837 -0.00004 -0.00518 0.00238 -0.00281 2.25557 D32 3.07439 0.00000 -0.00036 0.00039 0.00004 3.07443 D33 1.66750 -0.00007 0.00061 -0.00096 -0.00034 1.66716 D34 -0.96019 0.00002 -0.00392 0.00273 -0.00119 -0.96138 D35 -0.01549 0.00001 -0.00003 0.00006 0.00004 -0.01545 D36 3.11030 -0.00013 -0.00310 -0.00004 -0.00313 3.10717 D37 1.40950 0.00019 -0.00051 0.00133 0.00081 1.41031 D38 -1.74790 0.00005 -0.00359 0.00123 -0.00235 -1.75025 D39 -2.22814 0.00009 0.00394 -0.00191 0.00203 -2.22611 D40 0.89764 -0.00005 0.00086 -0.00201 -0.00113 0.89651 D41 0.01604 -0.00001 0.00003 -0.00007 -0.00004 0.01600 D42 -3.11217 0.00010 0.00258 -0.00001 0.00262 -3.10955 D43 -1.21034 -0.00005 0.00088 -0.00295 -0.00207 -1.21240 D44 3.03840 -0.00010 0.00040 -0.00355 -0.00315 3.03524 D45 2.98362 0.00003 0.00116 -0.00231 -0.00115 2.98247 D46 0.94917 -0.00002 0.00068 -0.00292 -0.00223 0.94694 D47 0.92962 -0.00001 0.00111 -0.00239 -0.00128 0.92834 D48 -1.10483 -0.00006 0.00063 -0.00299 -0.00236 -1.10720 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.018822 0.001800 NO RMS Displacement 0.004486 0.001200 NO Predicted change in Energy=-6.360051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011822 0.047551 -0.011567 2 6 0 0.008563 0.145744 1.504579 3 6 0 1.352097 0.177476 1.572503 4 6 0 1.555377 0.070965 0.061071 5 6 0 1.427424 -1.361292 -0.484102 6 8 0 0.045460 -1.348158 -0.513517 7 8 0 2.153610 -2.250257 -0.818717 8 1 0 2.200544 0.768357 -0.475635 9 1 0 2.059947 0.190369 2.393985 10 6 0 -1.102621 0.069151 2.497147 11 7 0 -0.579483 -0.128367 3.849893 12 1 0 -0.184546 -1.064361 3.927863 13 1 0 -1.338921 -0.077851 4.525711 14 1 0 -1.665641 1.013715 2.484796 15 1 0 -1.813388 -0.706725 2.151920 16 1 0 -0.594305 0.684204 -0.655314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519326 0.000000 3 C 2.079061 1.345624 0.000000 4 C 1.545440 2.117059 1.528756 0.000000 5 C 2.052330 2.870396 2.569651 1.537838 0.000000 6 O 1.483606 2.511138 2.895917 2.150327 1.382339 7 O 3.243250 3.967335 3.500606 2.553425 1.195647 8 H 2.350622 3.018886 2.294314 1.091170 2.265655 9 H 3.162577 2.236339 1.084458 2.389840 3.330334 10 C 2.745195 1.491907 2.625326 3.605471 4.163549 11 N 3.910431 2.433400 3.001841 4.353451 4.932677 12 H 4.098050 2.715502 3.074272 4.389575 4.706597 13 H 4.735728 3.315561 4.003524 5.322792 5.864990 14 H 3.158984 2.125360 3.261643 4.139827 4.901231 15 H 2.929335 2.113116 3.337339 4.040424 4.228467 16 H 1.089554 2.306193 3.001404 2.347425 2.881104 6 7 8 9 10 6 O 0.000000 7 O 2.313272 0.000000 8 H 3.020837 3.038411 0.000000 9 H 3.857303 4.035701 2.930624 0.000000 10 C 3.520079 5.194001 4.498580 3.166571 0.000000 11 N 4.573598 5.811036 5.219470 3.031148 1.463765 12 H 4.456377 5.422485 5.332757 2.994141 2.043198 13 H 5.378104 6.743888 6.185252 4.021008 2.047564 14 H 4.182844 6.012768 4.875626 3.816562 1.099702 15 H 3.312296 5.190785 5.019120 3.983228 1.107410 16 H 2.135392 4.023531 2.801883 4.072733 3.251874 11 12 13 14 15 11 N 0.000000 12 H 1.018892 0.000000 13 H 1.017854 1.631933 0.000000 14 H 2.085085 2.931635 2.337433 0.000000 15 H 2.177185 2.436187 2.501097 1.758564 0.000000 16 H 4.577924 4.922489 5.289442 3.334161 3.361757 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 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 0.375354 0.895366 0.694916 2 6 0 -0.901823 0.128190 0.397241 3 6 0 -0.324686 -1.061682 0.645879 4 6 0 1.046903 -0.469176 0.969568 5 6 0 1.878801 -0.111616 -0.273429 6 8 0 1.237700 1.092655 -0.496102 7 8 0 2.777474 -0.584728 -0.904399 8 1 0 1.579443 -0.736290 1.883735 9 1 0 -0.664652 -2.088744 0.570927 10 6 0 -2.224739 0.577188 -0.126287 11 7 0 -3.023925 -0.565906 -0.570411 12 1 0 -2.607926 -0.965103 -1.410486 13 1 0 -3.957963 -0.255575 -0.829820 14 1 0 -2.777706 1.087766 0.675512 15 1 0 -2.040000 1.348188 -0.899455 16 1 0 0.416030 1.758070 1.359156 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9676136 1.0171956 0.9869026 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2694091282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 7.29D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610479/Gau-32190.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001624 0.000184 0.000215 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=64134385. 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) = -437.957183780 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0090 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 0.000429595 -0.000148782 -0.000133435 2 6 -0.000325971 -0.000155439 -0.000030415 3 6 0.000231058 0.000152628 -0.000015287 4 6 -0.000489032 0.000052852 0.000297444 5 6 0.000242310 -0.000086528 -0.000071167 6 8 -0.000135006 0.000168438 -0.000010877 7 8 -0.000025023 -0.000090995 -0.000046905 8 1 0.000113862 0.000038286 -0.000066646 9 1 -0.000003816 -0.000023225 0.000028023 10 6 0.000120008 0.000066006 0.000093365 11 7 0.000060232 -0.000028574 -0.000067470 12 1 -0.000055967 -0.000020018 0.000012047 13 1 0.000003738 0.000051321 0.000006446 14 1 -0.000044056 0.000021580 -0.000030902 15 1 0.000003052 -0.000041300 0.000044093 16 1 -0.000124985 0.000043751 -0.000008315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489032 RMS 0.000142882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223977 RMS 0.000058012 Search for a local minimum. Step number 8 out of a maximum of 100 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 4 5 6 7 8 DE= -7.43D-06 DEPred=-6.36D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 1.4270D+00 5.8568D-02 Trust test= 1.17D+00 RLast= 1.95D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00339 0.00769 0.01005 0.01128 0.01595 Eigenvalues --- 0.01816 0.03017 0.04390 0.04619 0.04721 Eigenvalues --- 0.05488 0.05731 0.06114 0.06787 0.10020 Eigenvalues --- 0.10436 0.13197 0.13769 0.15446 0.15832 Eigenvalues --- 0.16008 0.16423 0.20582 0.21802 0.23329 Eigenvalues --- 0.24581 0.27799 0.29055 0.31301 0.31994 Eigenvalues --- 0.32157 0.32244 0.33227 0.33768 0.35465 Eigenvalues --- 0.36873 0.42395 0.44371 0.44468 0.45727 Eigenvalues --- 0.51418 1.01329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-4.67076749D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.26790 -1.10449 -0.32546 0.18578 0.02850 RFO-DIIS coefs: -0.05222 Iteration 1 RMS(Cart)= 0.00368850 RMS(Int)= 0.00001579 Iteration 2 RMS(Cart)= 0.00001232 RMS(Int)= 0.00001129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87111 0.00008 0.00089 -0.00031 0.00060 2.87171 R2 2.92046 -0.00010 -0.00202 0.00068 -0.00133 2.91913 R3 2.80361 -0.00011 -0.00037 -0.00018 -0.00055 2.80306 R4 2.05896 0.00010 0.00056 -0.00034 0.00022 2.05918 R5 2.54286 0.00011 0.00075 -0.00032 0.00043 2.54329 R6 2.81930 -0.00003 0.00101 -0.00087 0.00014 2.81943 R7 2.88893 -0.00006 -0.00019 -0.00020 -0.00040 2.88853 R8 2.04933 0.00002 0.00008 -0.00014 -0.00005 2.04928 R9 2.90609 0.00015 0.00068 0.00020 0.00088 2.90697 R10 2.06201 0.00012 0.00036 0.00002 0.00038 2.06239 R11 2.61224 0.00008 -0.00081 0.00078 -0.00003 2.61221 R12 2.25945 0.00007 0.00022 -0.00015 0.00007 2.25952 R13 2.76612 -0.00004 0.00125 -0.00140 -0.00014 2.76597 R14 2.07813 0.00004 -0.00013 0.00013 0.00001 2.07814 R15 2.09270 0.00001 -0.00021 0.00016 -0.00004 2.09266 R16 1.92543 -0.00000 -0.00020 0.00007 -0.00014 1.92529 R17 1.92346 0.00000 -0.00007 -0.00004 -0.00011 1.92336 A1 1.52504 0.00000 0.00015 -0.00024 -0.00009 1.52495 A2 1.98065 0.00006 0.00158 -0.00041 0.00118 1.98182 A3 2.15393 -0.00005 -0.00145 0.00020 -0.00127 2.15266 A4 1.57831 0.00005 -0.00025 0.00076 0.00053 1.57883 A5 2.18285 0.00004 -0.00070 0.00100 0.00026 2.18311 A6 1.94166 -0.00005 0.00082 -0.00087 -0.00002 1.94164 A7 1.62057 -0.00005 -0.00051 0.00028 -0.00024 1.62034 A8 2.29453 0.00022 0.00237 -0.00027 0.00207 2.29660 A9 2.36211 -0.00017 -0.00129 0.00001 -0.00132 2.36079 A10 1.65210 -0.00002 -0.00047 0.00008 -0.00038 1.65172 A11 2.33260 -0.00001 -0.00016 -0.00006 -0.00023 2.33237 A12 2.29556 0.00003 0.00061 0.00000 0.00060 2.29616 A13 1.48541 0.00007 0.00081 -0.00013 0.00070 1.48611 A14 1.45668 0.00002 0.00067 -0.00070 -0.00004 1.45664 A15 2.18598 -0.00001 -0.00076 0.00049 -0.00028 2.18569 A16 1.98703 0.00008 0.00175 -0.00030 0.00144 1.98847 A17 2.11809 -0.00006 -0.00014 -0.00011 -0.00025 2.11784 A18 2.06017 -0.00005 -0.00160 0.00051 -0.00110 2.05907 A19 1.65276 -0.00011 -0.00116 0.00065 -0.00050 1.65226 A20 2.40555 0.00015 0.00129 -0.00037 0.00094 2.40649 A21 2.22472 -0.00004 -0.00018 -0.00028 -0.00045 2.22427 A22 1.59521 0.00005 0.00074 -0.00071 0.00002 1.59523 A23 1.93433 -0.00004 0.00027 -0.00077 -0.00050 1.93383 A24 1.90684 -0.00003 -0.00144 0.00085 -0.00059 1.90625 A25 1.88242 0.00007 0.00016 0.00087 0.00103 1.88345 A26 1.88521 0.00003 0.00085 -0.00079 0.00006 1.88527 A27 2.00749 -0.00003 0.00075 -0.00066 0.00009 2.00757 A28 1.84386 -0.00000 -0.00077 0.00065 -0.00012 1.84374 A29 1.91050 -0.00001 0.00134 -0.00134 -0.00000 1.91050 A30 1.91798 -0.00000 0.00115 -0.00131 -0.00017 1.91781 A31 1.85875 0.00000 0.00031 0.00001 0.00031 1.85905 D1 0.00820 0.00000 0.00043 0.00013 0.00056 0.00877 D2 -3.02760 -0.00001 -0.00378 -0.00009 -0.00388 -3.03148 D3 1.56730 0.00006 0.00014 0.00088 0.00104 1.56834 D4 -1.46850 0.00004 -0.00407 0.00067 -0.00340 -1.47191 D5 -2.28183 -0.00002 0.00205 -0.00108 0.00095 -2.28088 D6 0.96555 -0.00004 -0.00217 -0.00129 -0.00349 0.96206 D7 -0.00724 -0.00000 -0.00038 -0.00011 -0.00050 -0.00774 D8 1.99509 0.00007 0.00116 -0.00030 0.00086 1.99595 D9 -2.19559 0.00002 -0.00056 -0.00006 -0.00062 -2.19621 D10 -1.98798 -0.00006 -0.00197 0.00033 -0.00165 -1.98963 D11 0.01435 0.00001 -0.00043 0.00014 -0.00029 0.01406 D12 2.10686 -0.00004 -0.00216 0.00038 -0.00178 2.10508 D13 2.25979 -0.00005 -0.00260 0.00047 -0.00213 2.25766 D14 -2.02107 0.00002 -0.00105 0.00028 -0.00077 -2.02184 D15 0.07144 -0.00003 -0.00278 0.00052 -0.00225 0.06918 D16 -1.54003 -0.00004 0.00044 -0.00023 0.00020 -1.53983 D17 -0.01586 -0.00001 0.00046 -0.00015 0.00032 -0.01555 D18 2.22290 0.00004 -0.00019 0.00108 0.00087 2.22377 D19 -0.00831 -0.00000 -0.00043 -0.00013 -0.00057 -0.00888 D20 -3.07193 -0.00001 -0.00011 -0.00039 -0.00050 -3.07243 D21 3.02048 0.00006 0.00447 0.00007 0.00451 3.02499 D22 -0.04314 0.00005 0.00479 -0.00018 0.00458 -0.03856 D23 2.88408 0.00004 0.00505 0.00107 0.00613 2.89021 D24 -1.32380 0.00004 0.00536 0.00016 0.00552 -1.31828 D25 0.67233 0.00006 0.00380 0.00182 0.00562 0.67795 D26 -0.10691 -0.00001 -0.00117 0.00077 -0.00041 -0.10732 D27 1.96839 -0.00001 -0.00086 -0.00015 -0.00101 1.96738 D28 -2.31866 0.00000 -0.00242 0.00151 -0.00091 -2.31957 D29 0.00819 0.00000 0.00043 0.00013 0.00056 0.00875 D30 -1.39908 -0.00003 -0.00041 0.00092 0.00051 -1.39857 D31 2.25557 0.00002 0.00002 0.00060 0.00062 2.25618 D32 3.07443 0.00001 0.00008 0.00037 0.00044 3.07487 D33 1.66716 -0.00003 -0.00076 0.00115 0.00039 1.66755 D34 -0.96138 0.00003 -0.00033 0.00083 0.00050 -0.96089 D35 -0.01545 -0.00001 0.00047 -0.00015 0.00032 -0.01513 D36 3.10717 -0.00003 -0.00079 0.00008 -0.00072 3.10645 D37 1.41031 0.00006 0.00137 -0.00056 0.00081 1.41113 D38 -1.75025 0.00004 0.00011 -0.00033 -0.00023 -1.75048 D39 -2.22611 -0.00000 0.00138 -0.00043 0.00095 -2.22517 D40 0.89651 -0.00002 0.00013 -0.00021 -0.00010 0.89642 D41 0.01600 0.00001 -0.00049 0.00016 -0.00033 0.01566 D42 -3.10955 0.00002 0.00059 -0.00003 0.00052 -3.10903 D43 -1.21240 -0.00006 -0.00639 -0.00169 -0.00808 -1.22048 D44 3.03524 -0.00006 -0.00819 -0.00016 -0.00835 3.02690 D45 2.98247 -0.00003 -0.00532 -0.00177 -0.00709 2.97538 D46 0.94694 -0.00002 -0.00712 -0.00024 -0.00736 0.93957 D47 0.92834 -0.00002 -0.00540 -0.00164 -0.00704 0.92130 D48 -1.10720 -0.00002 -0.00720 -0.00011 -0.00731 -1.11450 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.020862 0.001800 NO RMS Displacement 0.003687 0.001200 NO Predicted change in Energy=-2.212755D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012506 0.046396 -0.012363 2 6 0 0.007660 0.141593 1.504287 3 6 0 1.351327 0.175004 1.573260 4 6 0 1.555257 0.070897 0.061964 5 6 0 1.429011 -1.360338 -0.487588 6 8 0 0.047098 -1.347433 -0.518592 7 8 0 2.155410 -2.248211 -0.824763 8 1 0 2.200340 0.769785 -0.473306 9 1 0 2.058350 0.187610 2.395422 10 6 0 -1.103022 0.066824 2.497664 11 7 0 -0.578386 -0.126403 3.850367 12 1 0 -0.189423 -1.064433 3.932846 13 1 0 -1.336095 -0.066811 4.527299 14 1 0 -1.666102 1.011321 2.482904 15 1 0 -1.814189 -0.710064 2.155627 16 1 0 -0.593803 0.684785 -0.654415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519643 0.000000 3 C 2.079227 1.345851 0.000000 4 C 1.544735 2.116684 1.528542 0.000000 5 C 2.052127 2.871167 2.571071 1.538304 0.000000 6 O 1.483315 2.512130 2.897357 2.150175 1.382321 7 O 3.243031 3.968434 3.502718 2.554355 1.195685 8 H 2.349974 3.018832 2.294128 1.091371 2.265519 9 H 3.162728 2.236419 1.084431 2.389927 3.332260 10 C 2.746827 1.491980 2.624892 3.605427 4.166499 11 N 3.911483 2.432974 2.999976 4.352397 4.936607 12 H 4.103583 2.718683 3.078598 4.395067 4.716686 13 H 4.737096 3.314772 4.000882 5.321475 5.870955 14 H 3.158348 2.124994 3.260637 4.137934 4.901868 15 H 2.934149 2.113930 3.338112 4.043079 4.234122 16 H 1.089671 2.305821 3.000990 2.347023 2.881343 6 7 8 9 10 6 O 0.000000 7 O 2.313033 0.000000 8 H 3.020119 3.038723 0.000000 9 H 3.859142 4.038841 2.930647 0.000000 10 C 3.524302 5.197624 4.498114 3.165331 0.000000 11 N 4.579296 5.816576 5.217148 3.027845 1.463689 12 H 4.466692 5.434558 5.337556 2.997293 2.043075 13 H 5.386487 6.752309 6.181612 4.016452 2.047340 14 H 4.184227 6.014080 4.873079 3.815455 1.099705 15 H 3.319951 5.196762 5.021722 3.982447 1.107386 16 H 2.135208 4.023638 2.801297 4.072175 3.252196 11 12 13 14 15 11 N 0.000000 12 H 1.018820 0.000000 13 H 1.017797 1.632017 0.000000 14 H 2.085065 2.931154 2.334700 0.000000 15 H 2.177158 2.433917 2.503434 1.758467 0.000000 16 H 4.577262 4.926079 5.288294 3.331549 3.366197 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 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 0.376077 0.893192 0.695718 2 6 0 -0.901881 0.128417 0.393628 3 6 0 -0.326627 -1.062921 0.640830 4 6 0 1.044866 -0.472455 0.967630 5 6 0 1.880582 -0.111903 -0.272515 6 8 0 1.241464 1.093959 -0.492147 7 8 0 2.780618 -0.583013 -0.903110 8 1 0 1.575923 -0.742461 1.882051 9 1 0 -0.668056 -2.089270 0.563204 10 6 0 -2.225740 0.578466 -0.126813 11 7 0 -3.026309 -0.564414 -0.568742 12 1 0 -2.616781 -0.959217 -1.413970 13 1 0 -3.963183 -0.254889 -0.818486 14 1 0 -2.776146 1.088896 0.676844 15 1 0 -2.043367 1.349730 -0.900244 16 1 0 0.415465 1.753769 1.362979 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9757657 1.0161012 0.9852902 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2053768091 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 7.29D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610479/Gau-32190.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001123 0.000129 0.000216 Ang= -0.13 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=64134385. 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) = -437.957186875 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0090 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 0.000009031 0.000001104 -0.000011043 2 6 -0.000009161 -0.000030582 -0.000013005 3 6 -0.000081849 -0.000023478 -0.000034435 4 6 -0.000023308 0.000003853 0.000038446 5 6 0.000230938 -0.000095015 -0.000080461 6 8 -0.000165198 0.000109329 0.000058858 7 8 -0.000006009 0.000027172 0.000032935 8 1 0.000028493 -0.000006912 -0.000004844 9 1 0.000013774 0.000005885 0.000014957 10 6 0.000097481 0.000083113 -0.000063482 11 7 0.000011462 -0.000010106 -0.000047790 12 1 -0.000013546 -0.000043497 0.000051295 13 1 -0.000011171 -0.000004795 0.000047269 14 1 -0.000042420 0.000016496 -0.000020271 15 1 0.000009854 -0.000038528 0.000042699 16 1 -0.000048371 0.000005961 -0.000011128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230938 RMS 0.000058636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163990 RMS 0.000029576 Search for a local minimum. Step number 9 out of a maximum of 100 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 4 5 6 7 8 9 DE= -3.10D-06 DEPred=-2.21D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 1.4270D+00 7.1657D-02 Trust test= 1.40D+00 RLast= 2.39D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00322 0.00585 0.01011 0.01135 0.01600 Eigenvalues --- 0.01873 0.02963 0.04430 0.04632 0.04744 Eigenvalues --- 0.05534 0.05760 0.06094 0.06790 0.09957 Eigenvalues --- 0.10578 0.13250 0.13481 0.15754 0.15989 Eigenvalues --- 0.16132 0.16429 0.20613 0.21941 0.22852 Eigenvalues --- 0.24678 0.27750 0.28781 0.31324 0.31998 Eigenvalues --- 0.32205 0.32243 0.33080 0.33866 0.34748 Eigenvalues --- 0.36841 0.42683 0.44374 0.44474 0.46587 Eigenvalues --- 0.52377 1.01303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-6.22988492D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23327 -0.08912 -0.14345 -0.02421 0.02441 RFO-DIIS coefs: 0.01125 -0.01214 Iteration 1 RMS(Cart)= 0.00113668 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87171 -0.00001 0.00026 -0.00017 0.00009 2.87180 R2 2.91913 0.00005 -0.00062 0.00055 -0.00007 2.91905 R3 2.80306 -0.00006 -0.00011 -0.00011 -0.00022 2.80284 R4 2.05918 0.00004 0.00021 -0.00012 0.00009 2.05927 R5 2.54329 -0.00005 0.00021 -0.00024 -0.00003 2.54326 R6 2.81943 -0.00003 0.00006 -0.00011 -0.00005 2.81938 R7 2.88853 -0.00002 -0.00012 -0.00001 -0.00013 2.88840 R8 2.04928 0.00002 0.00004 -0.00001 0.00003 2.04931 R9 2.90697 0.00002 0.00036 -0.00018 0.00018 2.90715 R10 2.06239 0.00001 0.00023 -0.00018 0.00005 2.06244 R11 2.61221 0.00016 0.00003 0.00030 0.00033 2.61254 R12 2.25952 -0.00003 0.00005 -0.00008 -0.00004 2.25948 R13 2.76597 0.00005 0.00012 0.00001 0.00013 2.76610 R14 2.07814 0.00004 0.00005 0.00003 0.00008 2.07822 R15 2.09266 0.00001 -0.00001 0.00001 0.00000 2.09266 R16 1.92529 0.00004 -0.00002 0.00008 0.00006 1.92535 R17 1.92336 0.00004 0.00000 0.00006 0.00006 1.92342 A1 1.52495 -0.00001 -0.00000 -0.00004 -0.00004 1.52491 A2 1.98182 -0.00001 0.00031 -0.00019 0.00011 1.98194 A3 2.15266 0.00000 -0.00046 0.00020 -0.00026 2.15240 A4 1.57883 0.00001 0.00012 -0.00012 -0.00000 1.57883 A5 2.18311 0.00002 0.00028 0.00004 0.00031 2.18342 A6 1.94164 -0.00000 -0.00002 0.00001 -0.00001 1.94163 A7 1.62034 0.00001 -0.00012 0.00008 -0.00004 1.62030 A8 2.29660 0.00004 0.00070 -0.00017 0.00052 2.29712 A9 2.36079 -0.00004 -0.00041 0.00005 -0.00037 2.36042 A10 1.65172 0.00003 -0.00017 0.00020 0.00003 1.65175 A11 2.33237 -0.00001 -0.00002 -0.00006 -0.00008 2.33229 A12 2.29616 -0.00002 0.00020 -0.00013 0.00006 2.29622 A13 1.48611 -0.00002 0.00029 -0.00024 0.00005 1.48616 A14 1.45664 0.00004 0.00012 0.00003 0.00015 1.45678 A15 2.18569 0.00001 0.00019 -0.00006 0.00013 2.18582 A16 1.98847 0.00000 0.00045 -0.00030 0.00016 1.98862 A17 2.11784 0.00001 -0.00014 0.00012 -0.00002 2.11783 A18 2.05907 -0.00002 -0.00053 0.00026 -0.00028 2.05879 A19 1.65226 -0.00007 -0.00032 -0.00000 -0.00031 1.65194 A20 2.40649 0.00001 0.00042 -0.00023 0.00019 2.40669 A21 2.22427 0.00006 -0.00011 0.00024 0.00013 2.22439 A22 1.59523 0.00003 0.00008 0.00010 0.00017 1.59540 A23 1.93383 0.00004 -0.00004 0.00017 0.00013 1.93396 A24 1.90625 -0.00002 -0.00032 0.00025 -0.00007 1.90618 A25 1.88345 0.00002 0.00026 -0.00002 0.00024 1.88370 A26 1.88527 0.00001 0.00015 0.00008 0.00023 1.88550 A27 2.00757 -0.00006 0.00001 -0.00048 -0.00046 2.00711 A28 1.84374 0.00001 -0.00010 0.00003 -0.00007 1.84367 A29 1.91050 0.00005 0.00011 0.00022 0.00033 1.91083 A30 1.91781 0.00003 0.00012 0.00004 0.00016 1.91797 A31 1.85905 -0.00004 -0.00000 -0.00022 -0.00022 1.85883 D1 0.00877 0.00001 0.00002 0.00001 0.00003 0.00880 D2 -3.03148 0.00000 -0.00132 0.00038 -0.00094 -3.03242 D3 1.56834 0.00001 0.00013 -0.00013 0.00001 1.56835 D4 -1.47191 0.00001 -0.00121 0.00025 -0.00096 -1.47287 D5 -2.28088 -0.00001 -0.00008 -0.00012 -0.00021 -2.28108 D6 0.96206 -0.00001 -0.00143 0.00026 -0.00117 0.96089 D7 -0.00774 -0.00001 -0.00002 -0.00001 -0.00003 -0.00777 D8 1.99595 -0.00001 0.00037 -0.00027 0.00010 1.99605 D9 -2.19621 -0.00000 -0.00016 0.00006 -0.00010 -2.19631 D10 -1.98963 0.00000 -0.00032 0.00018 -0.00014 -1.98977 D11 0.01406 0.00001 0.00007 -0.00008 -0.00002 0.01404 D12 2.10508 0.00001 -0.00046 0.00024 -0.00022 2.10487 D13 2.25766 -0.00000 -0.00050 0.00025 -0.00025 2.25741 D14 -2.02184 -0.00000 -0.00011 -0.00001 -0.00012 -2.02196 D15 0.06918 0.00000 -0.00064 0.00031 -0.00032 0.06886 D16 -1.53983 0.00001 -0.00012 0.00019 0.00006 -1.53977 D17 -0.01555 -0.00001 -0.00008 0.00010 0.00002 -0.01553 D18 2.22377 0.00002 0.00029 0.00008 0.00036 2.22413 D19 -0.00888 -0.00001 -0.00002 -0.00001 -0.00003 -0.00891 D20 -3.07243 -0.00001 -0.00016 -0.00010 -0.00026 -3.07269 D21 3.02499 0.00000 0.00152 -0.00043 0.00109 3.02608 D22 -0.03856 0.00000 0.00138 -0.00052 0.00086 -0.03770 D23 2.89021 -0.00001 0.00211 -0.00013 0.00198 2.89219 D24 -1.31828 0.00002 0.00206 0.00023 0.00229 -1.31599 D25 0.67795 0.00003 0.00193 0.00038 0.00230 0.68026 D26 -0.10732 -0.00002 0.00013 0.00042 0.00054 -0.10677 D27 1.96738 0.00001 0.00009 0.00077 0.00085 1.96823 D28 -2.31957 0.00002 -0.00005 0.00092 0.00087 -2.31871 D29 0.00875 0.00001 0.00002 0.00001 0.00003 0.00879 D30 -1.39857 -0.00002 -0.00017 0.00004 -0.00013 -1.39870 D31 2.25618 0.00000 0.00041 -0.00019 0.00022 2.25641 D32 3.07487 0.00001 0.00014 0.00010 0.00024 3.07511 D33 1.66755 -0.00002 -0.00005 0.00013 0.00008 1.66763 D34 -0.96089 0.00001 0.00053 -0.00010 0.00044 -0.96045 D35 -0.01513 -0.00000 -0.00007 0.00009 0.00002 -0.01511 D36 3.10645 0.00002 0.00014 0.00016 0.00030 3.10674 D37 1.41113 -0.00001 0.00022 -0.00011 0.00012 1.41124 D38 -1.75048 0.00001 0.00043 -0.00004 0.00039 -1.75009 D39 -2.22517 -0.00003 -0.00023 0.00008 -0.00015 -2.22531 D40 0.89642 -0.00000 -0.00002 0.00015 0.00013 0.89655 D41 0.01566 0.00001 0.00007 -0.00009 -0.00002 0.01564 D42 -3.10903 -0.00001 -0.00010 -0.00015 -0.00026 -3.10928 D43 -1.22048 -0.00001 -0.00220 -0.00012 -0.00233 -1.22281 D44 3.02690 -0.00001 -0.00233 -0.00001 -0.00234 3.02456 D45 2.97538 -0.00002 -0.00188 -0.00058 -0.00246 2.97292 D46 0.93957 -0.00002 -0.00201 -0.00046 -0.00247 0.93710 D47 0.92130 -0.00000 -0.00187 -0.00038 -0.00225 0.91906 D48 -1.11450 -0.00000 -0.00200 -0.00026 -0.00226 -1.11676 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005982 0.001800 NO RMS Displacement 0.001137 0.001200 YES Predicted change in Energy=-3.099896D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012602 0.046401 -0.012657 2 6 0 0.007468 0.140555 1.504103 3 6 0 1.351105 0.174025 1.573294 4 6 0 1.555297 0.070930 0.062033 5 6 0 1.429470 -1.359987 -0.488710 6 8 0 0.047387 -1.346907 -0.519960 7 8 0 2.155937 -2.247657 -0.826204 8 1 0 2.200600 0.770119 -0.472635 9 1 0 2.057950 0.186324 2.395634 10 6 0 -1.102995 0.066181 2.497717 11 7 0 -0.578201 -0.125704 3.850623 12 1 0 -0.190772 -1.064244 3.934868 13 1 0 -1.335482 -0.063646 4.527859 14 1 0 -1.666626 1.010383 2.481972 15 1 0 -1.813890 -0.711470 2.156849 16 1 0 -0.593912 0.685218 -0.654171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519689 0.000000 3 C 2.079211 1.345834 0.000000 4 C 1.544696 2.116645 1.528474 0.000000 5 C 2.052332 2.871414 2.571225 1.538400 0.000000 6 O 1.483197 2.512164 2.897348 2.150062 1.382498 7 O 3.243215 3.968603 3.502841 2.554522 1.195665 8 H 2.350038 3.018886 2.294078 1.091399 2.265448 9 H 3.162735 2.236381 1.084446 2.389910 3.332492 10 C 2.747167 1.491954 2.624652 3.605425 4.167263 11 N 3.911982 2.433117 2.999714 4.352458 4.938017 12 H 4.105831 2.720194 3.080215 4.397297 4.720242 13 H 4.737693 3.314862 4.000462 5.321496 5.872940 14 H 3.157886 2.124951 3.260658 4.137567 4.901981 15 H 2.935507 2.114088 3.337938 4.043738 4.235438 16 H 1.089718 2.305746 3.001002 2.347210 2.881721 6 7 8 9 10 6 O 0.000000 7 O 2.313249 0.000000 8 H 3.019994 3.038747 0.000000 9 H 3.859254 4.039072 2.930551 0.000000 10 C 3.525134 5.198359 4.498028 3.164874 0.000000 11 N 4.580905 5.818153 5.216780 3.027152 1.463757 12 H 4.470135 5.438319 5.339441 2.998318 2.043383 13 H 5.388837 6.754695 6.180937 4.015502 2.047531 14 H 4.184047 6.014220 4.872665 3.815625 1.099747 15 H 3.321662 5.197884 5.022491 3.981733 1.107386 16 H 2.135137 4.024056 2.801689 4.072171 3.252194 11 12 13 14 15 11 N 0.000000 12 H 1.018850 0.000000 13 H 1.017829 1.631931 0.000000 14 H 2.085322 2.931403 2.334276 0.000000 15 H 2.176906 2.433169 2.504045 1.758456 0.000000 16 H 4.577227 4.927719 5.288115 3.330441 3.367627 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 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 0.376215 0.893360 0.695320 2 6 0 -0.901796 0.128826 0.392615 3 6 0 -0.326880 -1.062589 0.640149 4 6 0 1.044523 -0.472417 0.967540 5 6 0 1.881189 -0.112167 -0.272171 6 8 0 1.242270 1.093979 -0.491934 7 8 0 2.781301 -0.583515 -0.902444 8 1 0 1.575192 -0.742664 1.882149 9 1 0 -0.668596 -2.088861 0.562566 10 6 0 -2.225880 0.578570 -0.127440 11 7 0 -3.027178 -0.564569 -0.567599 12 1 0 -2.619852 -0.959312 -1.413955 13 1 0 -3.964857 -0.255478 -0.814976 14 1 0 -2.775463 1.090328 0.675995 15 1 0 -2.044108 1.348693 -0.902149 16 1 0 0.415145 1.754078 1.362504 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9777550 1.0158043 0.9848477 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1840270424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 7.28D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610479/Gau-32190.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000141 0.000011 0.000050 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=64134385. 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) = -437.957187247 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0090 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 -0.000022173 -0.000004559 -0.000012251 2 6 0.000045759 0.000005673 0.000020204 3 6 -0.000066029 -0.000029600 0.000001388 4 6 0.000049761 -0.000005604 -0.000027847 5 6 0.000099981 -0.000012850 -0.000009102 6 8 -0.000106476 0.000019521 0.000022564 7 8 -0.000019535 0.000033151 0.000021841 8 1 0.000006026 0.000003544 0.000007205 9 1 0.000008227 0.000004516 0.000002936 10 6 0.000027923 0.000013177 -0.000031933 11 7 0.000011465 0.000007757 -0.000013908 12 1 -0.000012775 -0.000011514 0.000005939 13 1 -0.000005057 0.000003345 0.000004977 14 1 -0.000013607 -0.000005929 0.000004920 15 1 0.000006067 -0.000017404 0.000009795 16 1 -0.000009557 -0.000003223 -0.000006728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106476 RMS 0.000028839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084456 RMS 0.000013953 Search for a local minimum. Step number 10 out of a maximum of 100 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 4 5 6 7 8 9 10 DE= -3.72D-07 DEPred=-3.10D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 7.58D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00323 0.00465 0.01019 0.01162 0.01605 Eigenvalues --- 0.01858 0.02830 0.04446 0.04612 0.04716 Eigenvalues --- 0.05547 0.05754 0.06052 0.06789 0.10212 Eigenvalues --- 0.10485 0.13173 0.13854 0.15801 0.16007 Eigenvalues --- 0.16237 0.16852 0.20798 0.21929 0.23912 Eigenvalues --- 0.24728 0.27820 0.29265 0.31374 0.31998 Eigenvalues --- 0.32216 0.32280 0.33058 0.33663 0.34365 Eigenvalues --- 0.36702 0.42035 0.43544 0.44375 0.44757 Eigenvalues --- 0.51973 1.01502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.52956879D-07. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.71097 -0.75115 0.01710 0.01836 0.00236 RFO-DIIS coefs: 0.00317 -0.00081 0.00000 Iteration 1 RMS(Cart)= 0.00062376 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87180 -0.00000 0.00002 0.00000 0.00002 2.87182 R2 2.91905 0.00003 0.00003 0.00006 0.00008 2.91914 R3 2.80284 -0.00003 -0.00012 -0.00001 -0.00013 2.80271 R4 2.05927 0.00001 0.00008 -0.00003 0.00005 2.05932 R5 2.54326 -0.00004 -0.00005 -0.00003 -0.00008 2.54318 R6 2.81938 -0.00002 -0.00008 -0.00001 -0.00009 2.81930 R7 2.88840 0.00001 -0.00007 0.00008 0.00001 2.88841 R8 2.04931 0.00001 0.00003 -0.00000 0.00003 2.04933 R9 2.90715 -0.00002 0.00010 -0.00011 -0.00001 2.90714 R10 2.06244 0.00000 0.00005 -0.00002 0.00003 2.06248 R11 2.61254 0.00008 0.00029 -0.00000 0.00029 2.61283 R12 2.25948 -0.00004 -0.00003 -0.00003 -0.00006 2.25942 R13 2.76610 -0.00001 0.00008 -0.00006 0.00002 2.76612 R14 2.07822 0.00000 0.00008 -0.00007 0.00001 2.07823 R15 2.09266 0.00001 0.00002 0.00000 0.00002 2.09267 R16 1.92535 0.00001 0.00006 -0.00004 0.00002 1.92536 R17 1.92342 0.00001 0.00006 -0.00004 0.00002 1.92344 A1 1.52491 -0.00001 -0.00002 -0.00002 -0.00004 1.52487 A2 1.98194 -0.00001 -0.00004 -0.00008 -0.00012 1.98182 A3 2.15240 0.00001 -0.00009 0.00008 -0.00001 2.15238 A4 1.57883 0.00002 -0.00002 0.00011 0.00008 1.57891 A5 2.18342 0.00000 0.00030 -0.00013 0.00018 2.18360 A6 1.94163 -0.00000 -0.00005 0.00001 -0.00004 1.94159 A7 1.62030 0.00002 -0.00001 0.00005 0.00003 1.62033 A8 2.29712 -0.00002 0.00024 -0.00018 0.00006 2.29717 A9 2.36042 0.00000 -0.00018 0.00009 -0.00008 2.36033 A10 1.65175 0.00001 0.00004 -0.00002 0.00002 1.65177 A11 2.33229 -0.00000 -0.00003 0.00003 0.00000 2.33230 A12 2.29622 -0.00001 0.00000 -0.00003 -0.00002 2.29620 A13 1.48616 -0.00001 -0.00000 -0.00001 -0.00002 1.48614 A14 1.45678 0.00000 0.00012 -0.00013 -0.00001 1.45677 A15 2.18582 0.00001 0.00020 -0.00006 0.00014 2.18597 A16 1.98862 -0.00001 -0.00000 -0.00011 -0.00012 1.98851 A17 2.11783 0.00001 -0.00002 0.00001 -0.00002 2.11781 A18 2.05879 0.00001 -0.00014 0.00018 0.00005 2.05884 A19 1.65194 -0.00000 -0.00021 0.00018 -0.00003 1.65191 A20 2.40669 -0.00001 0.00009 -0.00008 0.00001 2.40669 A21 2.22439 0.00001 0.00012 -0.00010 0.00002 2.22442 A22 1.59540 -0.00001 0.00012 -0.00016 -0.00004 1.59536 A23 1.93396 0.00001 0.00012 -0.00005 0.00007 1.93403 A24 1.90618 0.00001 -0.00001 0.00008 0.00007 1.90625 A25 1.88370 0.00000 0.00013 -0.00006 0.00007 1.88377 A26 1.88550 -0.00001 0.00016 -0.00016 -0.00001 1.88549 A27 2.00711 -0.00001 -0.00038 0.00019 -0.00018 2.00693 A28 1.84367 0.00000 -0.00002 0.00000 -0.00002 1.84365 A29 1.91083 -0.00000 0.00021 -0.00020 0.00001 1.91083 A30 1.91797 -0.00000 0.00012 -0.00015 -0.00003 1.91794 A31 1.85883 -0.00000 -0.00021 0.00009 -0.00012 1.85871 D1 0.00880 -0.00000 0.00005 -0.00003 0.00002 0.00882 D2 -3.03242 0.00000 -0.00038 0.00033 -0.00004 -3.03246 D3 1.56835 0.00001 0.00002 0.00008 0.00010 1.56845 D4 -1.47287 0.00001 -0.00041 0.00045 0.00003 -1.47283 D5 -2.28108 -0.00000 -0.00027 0.00011 -0.00017 -2.28125 D6 0.96089 -0.00000 -0.00071 0.00047 -0.00024 0.96065 D7 -0.00777 0.00000 -0.00005 0.00003 -0.00002 -0.00778 D8 1.99605 -0.00001 -0.00007 -0.00007 -0.00013 1.99591 D9 -2.19631 -0.00000 -0.00009 0.00005 -0.00004 -2.19635 D10 -1.98977 0.00001 -0.00001 0.00011 0.00010 -1.98967 D11 0.01404 0.00000 -0.00003 0.00002 -0.00001 0.01403 D12 2.10487 0.00001 -0.00006 0.00014 0.00008 2.10495 D13 2.25741 0.00001 -0.00003 0.00005 0.00002 2.25743 D14 -2.02196 -0.00001 -0.00005 -0.00004 -0.00009 -2.02205 D15 0.06886 0.00000 -0.00008 0.00008 -0.00000 0.06886 D16 -1.53977 0.00001 0.00007 -0.00005 0.00002 -1.53975 D17 -0.01553 -0.00000 0.00003 -0.00002 0.00001 -0.01551 D18 2.22413 0.00001 0.00034 -0.00010 0.00024 2.22438 D19 -0.00891 0.00000 -0.00005 0.00003 -0.00002 -0.00893 D20 -3.07269 -0.00000 -0.00019 0.00014 -0.00005 -3.07274 D21 3.02608 -0.00000 0.00044 -0.00038 0.00006 3.02614 D22 -0.03770 -0.00000 0.00030 -0.00027 0.00004 -0.03767 D23 2.89219 0.00000 0.00110 0.00011 0.00121 2.89340 D24 -1.31599 0.00000 0.00136 -0.00007 0.00129 -1.31470 D25 0.68026 0.00001 0.00140 -0.00005 0.00134 0.68160 D26 -0.10677 0.00000 0.00046 0.00064 0.00110 -0.10568 D27 1.96823 0.00001 0.00072 0.00046 0.00118 1.96941 D28 -2.31871 0.00001 0.00076 0.00048 0.00123 -2.31747 D29 0.00879 -0.00000 0.00005 -0.00003 0.00002 0.00881 D30 -1.39870 0.00000 -0.00007 0.00010 0.00002 -1.39867 D31 2.25641 0.00000 0.00029 -0.00011 0.00018 2.25659 D32 3.07511 0.00000 0.00019 -0.00014 0.00005 3.07516 D33 1.66763 0.00000 0.00006 -0.00001 0.00005 1.66768 D34 -0.96045 0.00000 0.00042 -0.00021 0.00021 -0.96024 D35 -0.01511 -0.00000 0.00003 -0.00002 0.00001 -0.01510 D36 3.10674 0.00001 0.00025 -0.00007 0.00018 3.10693 D37 1.41124 -0.00001 0.00008 -0.00007 0.00001 1.41125 D38 -1.75009 -0.00000 0.00031 -0.00013 0.00018 -1.74990 D39 -2.22531 -0.00001 -0.00023 0.00008 -0.00016 -2.22547 D40 0.89655 0.00000 -0.00001 0.00002 0.00001 0.89656 D41 0.01564 0.00000 -0.00003 0.00002 -0.00001 0.01563 D42 -3.10928 -0.00001 -0.00022 0.00006 -0.00016 -3.10944 D43 -1.22281 -0.00001 -0.00114 -0.00021 -0.00135 -1.22416 D44 3.02456 -0.00000 -0.00108 -0.00011 -0.00119 3.02337 D45 2.97292 -0.00002 -0.00130 -0.00018 -0.00147 2.97145 D46 0.93710 -0.00001 -0.00124 -0.00008 -0.00132 0.93579 D47 0.91906 -0.00001 -0.00115 -0.00019 -0.00134 0.91772 D48 -1.11676 0.00000 -0.00109 -0.00009 -0.00118 -1.11794 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002919 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-7.589310D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012664 0.046665 -0.012770 2 6 0 0.007511 0.140240 1.504040 3 6 0 1.351105 0.173564 1.573311 4 6 0 1.555400 0.070993 0.062024 5 6 0 1.429423 -1.359765 -0.489081 6 8 0 0.047192 -1.346452 -0.520415 7 8 0 2.155767 -2.247479 -0.826611 8 1 0 2.200951 0.770233 -0.472312 9 1 0 2.057919 0.185523 2.395701 10 6 0 -1.102896 0.065677 2.497633 11 7 0 -0.578104 -0.125165 3.850701 12 1 0 -0.191239 -1.063864 3.935870 13 1 0 -1.335346 -0.062101 4.527907 14 1 0 -1.667233 1.009453 2.481376 15 1 0 -1.813261 -0.712701 2.157288 16 1 0 -0.593914 0.685700 -0.654048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519702 0.000000 3 C 2.079226 1.345791 0.000000 4 C 1.544740 2.116640 1.528478 0.000000 5 C 2.052346 2.871303 2.571126 1.538394 0.000000 6 O 1.483128 2.512020 2.897295 2.150134 1.382650 7 O 3.243197 3.968393 3.502650 2.554492 1.195633 8 H 2.350177 3.018946 2.294085 1.091415 2.265487 9 H 3.162766 2.236355 1.084461 2.389915 3.332401 10 C 2.747172 1.491908 2.624524 3.605379 4.167131 11 N 3.912153 2.433147 2.999598 4.352515 4.938432 12 H 4.106898 2.720876 3.080866 4.398333 4.721683 13 H 4.737796 3.314813 4.000274 5.321489 5.873504 14 H 3.157496 2.124967 3.260929 4.137552 4.901642 15 H 2.935948 2.114108 3.337619 4.043784 4.235205 16 H 1.089743 2.305771 3.001085 2.347377 2.881845 6 7 8 9 10 6 O 0.000000 7 O 2.313373 0.000000 8 H 3.020157 3.038776 0.000000 9 H 3.859236 4.038858 2.930502 0.000000 10 C 3.524971 5.198093 4.498041 3.164728 0.000000 11 N 4.581396 5.818549 5.216639 3.026907 1.463769 12 H 4.471597 5.439725 5.340276 2.998633 2.043406 13 H 5.389483 6.755340 6.180644 4.015204 2.047529 14 H 4.183335 6.013794 4.872817 3.816145 1.099752 15 H 3.321599 5.197344 5.022727 3.981166 1.107395 16 H 2.135068 4.024185 2.802043 4.072268 3.252166 11 12 13 14 15 11 N 0.000000 12 H 1.018859 0.000000 13 H 1.017841 1.631876 0.000000 14 H 2.085332 2.931340 2.333809 0.000000 15 H 2.176799 2.432617 2.504300 1.758457 0.000000 16 H 4.577173 4.928536 5.287872 3.329822 3.368373 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 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 0.376302 0.893170 0.695606 2 6 0 -0.901672 0.128778 0.392324 3 6 0 -0.326898 -1.062729 0.639506 4 6 0 1.044491 -0.472799 0.967406 5 6 0 1.881289 -0.112161 -0.272096 6 8 0 1.242400 1.094248 -0.491454 7 8 0 2.781300 -0.583396 -0.902538 8 1 0 1.575022 -0.743590 1.881953 9 1 0 -0.668670 -2.088965 0.561478 10 6 0 -2.225643 0.578673 -0.127757 11 7 0 -3.027539 -0.564393 -0.567055 12 1 0 -2.621285 -0.959059 -1.413974 13 1 0 -3.965473 -0.255179 -0.813365 14 1 0 -2.774910 1.091246 0.675381 15 1 0 -2.043797 1.348138 -0.903116 16 1 0 0.415068 1.753743 1.363028 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9782574 1.0157911 0.9847667 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1824123024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 7.28D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610479/Gau-32190.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000109 -0.000012 0.000024 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=64134385. 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) = -437.957187351 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0090 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 -0.000036964 -0.000003497 -0.000003376 2 6 0.000029223 0.000023644 0.000017476 3 6 -0.000021792 -0.000022182 0.000010392 4 6 0.000034842 -0.000009600 -0.000037336 5 6 0.000014001 0.000012045 0.000006114 6 8 -0.000013175 0.000004097 0.000008195 7 8 -0.000003959 0.000006401 0.000005110 8 1 -0.000007366 -0.000002444 0.000007076 9 1 0.000000127 0.000003098 -0.000005631 10 6 -0.000011959 0.000002494 -0.000008075 11 7 0.000008015 -0.000003544 0.000003678 12 1 -0.000003890 -0.000001315 0.000000525 13 1 0.000000098 0.000004620 -0.000004625 14 1 -0.000004507 -0.000007890 0.000000374 15 1 0.000006540 -0.000004751 -0.000003329 16 1 0.000010765 -0.000001174 0.000003433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037336 RMS 0.000013234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023995 RMS 0.000005686 Search for a local minimum. Step number 11 out of a maximum of 100 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 4 5 6 7 8 9 10 11 DE= -1.04D-07 DEPred=-7.59D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 4.48D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00303 0.00389 0.01008 0.01087 0.01555 Eigenvalues --- 0.01834 0.02954 0.04462 0.04610 0.04674 Eigenvalues --- 0.05544 0.05816 0.06065 0.06785 0.09943 Eigenvalues --- 0.10472 0.13161 0.13972 0.15497 0.15914 Eigenvalues --- 0.16020 0.16874 0.21091 0.21905 0.23958 Eigenvalues --- 0.24901 0.27826 0.29429 0.31326 0.32000 Eigenvalues --- 0.32224 0.32312 0.33213 0.33586 0.35520 Eigenvalues --- 0.36215 0.42136 0.43101 0.44383 0.44958 Eigenvalues --- 0.51378 1.01205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.64010981D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.93339 -1.16883 0.23544 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034566 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87182 -0.00000 0.00000 -0.00000 -0.00000 2.87182 R2 2.91914 0.00001 0.00010 0.00001 0.00010 2.91924 R3 2.80271 -0.00001 -0.00007 0.00001 -0.00006 2.80265 R4 2.05932 -0.00001 0.00002 -0.00004 -0.00002 2.05930 R5 2.54318 -0.00001 -0.00007 0.00002 -0.00005 2.54313 R6 2.81930 -0.00000 -0.00007 0.00004 -0.00003 2.81927 R7 2.88841 0.00001 0.00004 0.00003 0.00007 2.88847 R8 2.04933 -0.00000 0.00002 -0.00003 -0.00001 2.04933 R9 2.90714 -0.00002 -0.00005 -0.00004 -0.00009 2.90705 R10 2.06248 -0.00001 0.00002 -0.00005 -0.00003 2.06245 R11 2.61283 0.00001 0.00019 -0.00008 0.00011 2.61294 R12 2.25942 -0.00001 -0.00005 0.00003 -0.00002 2.25940 R13 2.76612 0.00000 -0.00001 0.00003 0.00002 2.76614 R14 2.07823 -0.00000 -0.00001 -0.00000 -0.00001 2.07822 R15 2.09267 0.00000 0.00002 -0.00001 0.00001 2.09268 R16 1.92536 -0.00000 0.00000 0.00000 0.00001 1.92537 R17 1.92344 -0.00000 0.00001 -0.00001 -0.00000 1.92344 A1 1.52487 -0.00000 -0.00003 0.00003 0.00000 1.52487 A2 1.98182 -0.00000 -0.00014 0.00007 -0.00007 1.98174 A3 2.15238 0.00000 0.00005 -0.00001 0.00004 2.15242 A4 1.57891 -0.00000 0.00008 -0.00010 -0.00002 1.57889 A5 2.18360 -0.00000 0.00009 -0.00013 -0.00003 2.18356 A6 1.94159 0.00000 -0.00003 0.00009 0.00005 1.94164 A7 1.62033 0.00000 0.00004 -0.00002 0.00002 1.62035 A8 2.29717 -0.00002 -0.00007 -0.00006 -0.00013 2.29704 A9 2.36033 0.00002 0.00001 0.00006 0.00007 2.36041 A10 1.65177 0.00000 0.00001 0.00002 0.00003 1.65180 A11 2.33230 0.00000 0.00002 0.00000 0.00002 2.33232 A12 2.29620 -0.00001 -0.00004 -0.00002 -0.00005 2.29614 A13 1.48614 -0.00001 -0.00003 -0.00002 -0.00005 1.48609 A14 1.45677 0.00000 -0.00004 0.00006 0.00002 1.45679 A15 2.18597 0.00000 0.00010 -0.00006 0.00004 2.18601 A16 1.98851 -0.00001 -0.00014 0.00002 -0.00013 1.98838 A17 2.11781 0.00000 -0.00001 0.00002 0.00001 2.11781 A18 2.05884 0.00000 0.00011 -0.00002 0.00009 2.05893 A19 1.65191 0.00000 0.00005 -0.00005 -0.00001 1.65191 A20 2.40669 -0.00000 -0.00004 0.00003 -0.00001 2.40669 A21 2.22442 0.00000 -0.00001 0.00003 0.00002 2.22444 A22 1.59536 -0.00000 -0.00008 0.00009 0.00001 1.59537 A23 1.93403 0.00000 0.00003 -0.00000 0.00003 1.93406 A24 1.90625 0.00000 0.00008 0.00000 0.00008 1.90633 A25 1.88377 -0.00001 0.00001 -0.00009 -0.00008 1.88368 A26 1.88549 -0.00000 -0.00006 0.00010 0.00004 1.88553 A27 2.00693 0.00000 -0.00006 0.00000 -0.00006 2.00687 A28 1.84365 0.00000 -0.00000 -0.00001 -0.00001 1.84365 A29 1.91083 -0.00000 -0.00007 0.00009 0.00002 1.91086 A30 1.91794 -0.00001 -0.00007 0.00000 -0.00007 1.91787 A31 1.85871 0.00000 -0.00006 0.00003 -0.00003 1.85868 D1 0.00882 -0.00000 0.00001 -0.00007 -0.00006 0.00876 D2 -3.03246 0.00000 0.00018 0.00011 0.00029 -3.03217 D3 1.56845 -0.00000 0.00009 -0.00017 -0.00007 1.56837 D4 -1.47283 -0.00000 0.00026 0.00002 0.00028 -1.47256 D5 -2.28125 0.00000 -0.00011 0.00007 -0.00003 -2.28128 D6 0.96065 0.00000 0.00006 0.00026 0.00031 0.96097 D7 -0.00778 0.00000 -0.00001 0.00006 0.00005 -0.00773 D8 1.99591 -0.00001 -0.00015 0.00008 -0.00007 1.99584 D9 -2.19635 -0.00000 -0.00002 0.00008 0.00007 -2.19629 D10 -1.98967 0.00001 0.00013 -0.00001 0.00012 -1.98955 D11 0.01403 -0.00000 -0.00001 0.00001 -0.00000 0.01403 D12 2.10495 0.00000 0.00013 0.00001 0.00014 2.10509 D13 2.25743 0.00000 0.00008 0.00000 0.00008 2.25752 D14 -2.02205 -0.00000 -0.00006 0.00002 -0.00004 -2.02209 D15 0.06886 0.00000 0.00007 0.00003 0.00010 0.06896 D16 -1.53975 0.00000 0.00000 0.00000 0.00001 -1.53974 D17 -0.01551 0.00000 0.00001 -0.00001 0.00000 -0.01551 D18 2.22438 -0.00000 0.00014 -0.00017 -0.00003 2.22435 D19 -0.00893 0.00000 -0.00001 0.00007 0.00006 -0.00888 D20 -3.07274 0.00000 0.00002 0.00003 0.00004 -3.07270 D21 3.02614 -0.00001 -0.00020 -0.00014 -0.00033 3.02581 D22 -0.03767 -0.00001 -0.00017 -0.00018 -0.00035 -0.03802 D23 2.89340 -0.00000 0.00066 -0.00022 0.00044 2.89384 D24 -1.31470 0.00000 0.00066 -0.00010 0.00056 -1.31414 D25 0.68160 0.00000 0.00071 -0.00016 0.00055 0.68216 D26 -0.10568 0.00000 0.00090 0.00005 0.00095 -0.10473 D27 1.96941 0.00001 0.00090 0.00017 0.00107 1.97048 D28 -2.31747 0.00001 0.00095 0.00011 0.00106 -2.31641 D29 0.00881 -0.00000 0.00001 -0.00007 -0.00006 0.00875 D30 -1.39867 0.00000 0.00005 -0.00013 -0.00007 -1.39875 D31 2.25659 -0.00000 0.00012 -0.00016 -0.00004 2.25655 D32 3.07516 0.00000 -0.00001 -0.00003 -0.00004 3.07513 D33 1.66768 0.00000 0.00003 -0.00008 -0.00005 1.66763 D34 -0.96024 -0.00000 0.00009 -0.00011 -0.00002 -0.96026 D35 -0.01510 0.00000 0.00001 -0.00001 0.00000 -0.01510 D36 3.10693 0.00000 0.00010 0.00004 0.00014 3.10707 D37 1.41125 -0.00000 -0.00002 -0.00001 -0.00002 1.41123 D38 -1.74990 -0.00000 0.00008 0.00004 0.00012 -1.74979 D39 -2.22547 -0.00000 -0.00011 0.00003 -0.00008 -2.22555 D40 0.89656 0.00000 -0.00002 0.00008 0.00006 0.89662 D41 0.01563 -0.00000 -0.00001 0.00001 -0.00000 0.01563 D42 -3.10944 -0.00000 -0.00009 -0.00003 -0.00012 -3.10956 D43 -1.22416 0.00000 -0.00071 0.00004 -0.00067 -1.22483 D44 3.02337 0.00000 -0.00056 -0.00005 -0.00062 3.02275 D45 2.97145 -0.00000 -0.00080 -0.00002 -0.00082 2.97063 D46 0.93579 -0.00000 -0.00065 -0.00012 -0.00076 0.93502 D47 0.91772 -0.00001 -0.00072 -0.00009 -0.00081 0.91691 D48 -1.11794 -0.00000 -0.00057 -0.00018 -0.00075 -1.11869 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001417 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-2.197586D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5197 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5447 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4831 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3458 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4919 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5285 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0845 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5384 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0914 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3826 -DE/DX = 0.0 ! ! R12 R(5,7) 1.1956 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4638 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0998 -DE/DX = 0.0 ! ! R15 R(10,15) 1.1074 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0189 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0178 -DE/DX = 0.0 ! ! A1 A(2,1,4) 87.3686 -DE/DX = 0.0 ! ! A2 A(2,1,6) 113.5497 -DE/DX = 0.0 ! ! A3 A(2,1,16) 123.3226 -DE/DX = 0.0 ! ! A4 A(4,1,6) 90.465 -DE/DX = 0.0 ! ! A5 A(4,1,16) 125.1108 -DE/DX = 0.0 ! ! A6 A(6,1,16) 111.2451 -DE/DX = 0.0 ! ! A7 A(1,2,3) 92.8381 -DE/DX = 0.0 ! ! A8 A(1,2,10) 131.6184 -DE/DX = 0.0 ! ! A9 A(3,2,10) 135.2372 -DE/DX = 0.0 ! ! A10 A(2,3,4) 94.6395 -DE/DX = 0.0 ! ! A11 A(2,3,9) 133.6308 -DE/DX = 0.0 ! ! A12 A(4,3,9) 131.5625 -DE/DX = 0.0 ! ! A13 A(1,4,3) 85.1495 -DE/DX = 0.0 ! ! A14 A(1,4,5) 83.467 -DE/DX = 0.0 ! ! A15 A(1,4,8) 125.2467 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.9332 -DE/DX = 0.0 ! ! A17 A(3,4,8) 121.3415 -DE/DX = 0.0 ! ! A18 A(5,4,8) 117.9628 -DE/DX = 0.0 ! ! A19 A(4,5,6) 94.6476 -DE/DX = 0.0 ! ! A20 A(4,5,7) 137.8934 -DE/DX = 0.0 ! ! A21 A(6,5,7) 127.4497 -DE/DX = 0.0 ! ! A22 A(1,6,5) 91.4074 -DE/DX = 0.0 ! ! A23 A(2,10,11) 110.8115 -DE/DX = 0.0 ! ! A24 A(2,10,14) 109.22 -DE/DX = 0.0 ! ! A25 A(2,10,15) 107.9319 -DE/DX = 0.0 ! ! A26 A(11,10,14) 108.0306 -DE/DX = 0.0 ! ! A27 A(11,10,15) 114.9885 -DE/DX = 0.0 ! ! A28 A(14,10,15) 105.6336 -DE/DX = 0.0 ! ! A29 A(10,11,12) 109.4827 -DE/DX = 0.0 ! ! A30 A(10,11,13) 109.8898 -DE/DX = 0.0 ! ! A31 A(12,11,13) 106.4964 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.5054 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -173.7473 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 89.8655 -DE/DX = 0.0 ! ! D4 D(6,1,2,10) -84.3872 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -130.706 -DE/DX = 0.0 ! ! D6 D(16,1,2,10) 55.0414 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.446 -DE/DX = 0.0 ! ! D8 D(2,1,4,5) 114.3575 -DE/DX = 0.0 ! ! D9 D(2,1,4,8) -125.8418 -DE/DX = 0.0 ! ! D10 D(6,1,4,3) -113.9997 -DE/DX = 0.0 ! ! D11 D(6,1,4,5) 0.8038 -DE/DX = 0.0 ! ! D12 D(6,1,4,8) 120.6045 -DE/DX = 0.0 ! ! D13 D(16,1,4,3) 129.3414 -DE/DX = 0.0 ! ! D14 D(16,1,4,5) -115.8551 -DE/DX = 0.0 ! ! D15 D(16,1,4,8) 3.9456 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) -88.221 -DE/DX = 0.0 ! ! D17 D(4,1,6,5) -0.8889 -DE/DX = 0.0 ! ! D18 D(16,1,6,5) 127.4473 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -0.5119 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) -176.0552 -DE/DX = 0.0 ! ! D21 D(10,2,3,4) 173.3851 -DE/DX = 0.0 ! ! D22 D(10,2,3,9) -2.1582 -DE/DX = 0.0 ! ! D23 D(1,2,10,11) 165.7795 -DE/DX = 0.0 ! ! D24 D(1,2,10,14) -75.3268 -DE/DX = 0.0 ! ! D25 D(1,2,10,15) 39.0529 -DE/DX = 0.0 ! ! D26 D(3,2,10,11) -6.0548 -DE/DX = 0.0 ! ! D27 D(3,2,10,14) 112.839 -DE/DX = 0.0 ! ! D28 D(3,2,10,15) -132.7813 -DE/DX = 0.0 ! ! D29 D(2,3,4,1) 0.5048 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -80.138 -DE/DX = 0.0 ! ! D31 D(2,3,4,8) 129.293 -DE/DX = 0.0 ! ! D32 D(9,3,4,1) 176.1939 -DE/DX = 0.0 ! ! D33 D(9,3,4,5) 95.5511 -DE/DX = 0.0 ! ! D34 D(9,3,4,8) -55.0179 -DE/DX = 0.0 ! ! D35 D(1,4,5,6) -0.8651 -DE/DX = 0.0 ! ! D36 D(1,4,5,7) 178.0138 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 80.859 -DE/DX = 0.0 ! ! D38 D(3,4,5,7) -100.2621 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) -127.51 -DE/DX = 0.0 ! ! D40 D(8,4,5,7) 51.3689 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 0.8954 -DE/DX = 0.0 ! ! D42 D(7,5,6,1) -178.1577 -DE/DX = 0.0 ! ! D43 D(2,10,11,12) -70.139 -DE/DX = 0.0 ! ! D44 D(2,10,11,13) 173.2262 -DE/DX = 0.0 ! ! D45 D(14,10,11,12) 170.2515 -DE/DX = 0.0 ! ! D46 D(14,10,11,13) 53.6166 -DE/DX = 0.0 ! ! D47 D(15,10,11,12) 52.5814 -DE/DX = 0.0 ! ! D48 D(15,10,11,13) -64.0534 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012664 0.046665 -0.012770 2 6 0 0.007511 0.140240 1.504040 3 6 0 1.351105 0.173564 1.573311 4 6 0 1.555400 0.070993 0.062024 5 6 0 1.429423 -1.359765 -0.489081 6 8 0 0.047192 -1.346452 -0.520415 7 8 0 2.155767 -2.247479 -0.826611 8 1 0 2.200951 0.770233 -0.472312 9 1 0 2.057919 0.185523 2.395701 10 6 0 -1.102896 0.065677 2.497633 11 7 0 -0.578104 -0.125165 3.850701 12 1 0 -0.191239 -1.063864 3.935870 13 1 0 -1.335346 -0.062101 4.527907 14 1 0 -1.667233 1.009453 2.481376 15 1 0 -1.813261 -0.712701 2.157288 16 1 0 -0.593914 0.685700 -0.654048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519702 0.000000 3 C 2.079226 1.345791 0.000000 4 C 1.544740 2.116640 1.528478 0.000000 5 C 2.052346 2.871303 2.571126 1.538394 0.000000 6 O 1.483128 2.512020 2.897295 2.150134 1.382650 7 O 3.243197 3.968393 3.502650 2.554492 1.195633 8 H 2.350177 3.018946 2.294085 1.091415 2.265487 9 H 3.162766 2.236355 1.084461 2.389915 3.332401 10 C 2.747172 1.491908 2.624524 3.605379 4.167131 11 N 3.912153 2.433147 2.999598 4.352515 4.938432 12 H 4.106898 2.720876 3.080866 4.398333 4.721683 13 H 4.737796 3.314813 4.000274 5.321489 5.873504 14 H 3.157496 2.124967 3.260929 4.137552 4.901642 15 H 2.935948 2.114108 3.337619 4.043784 4.235205 16 H 1.089743 2.305771 3.001085 2.347377 2.881845 6 7 8 9 10 6 O 0.000000 7 O 2.313373 0.000000 8 H 3.020157 3.038776 0.000000 9 H 3.859236 4.038858 2.930502 0.000000 10 C 3.524971 5.198093 4.498041 3.164728 0.000000 11 N 4.581396 5.818549 5.216639 3.026907 1.463769 12 H 4.471597 5.439725 5.340276 2.998633 2.043406 13 H 5.389483 6.755340 6.180644 4.015204 2.047529 14 H 4.183335 6.013794 4.872817 3.816145 1.099752 15 H 3.321599 5.197344 5.022727 3.981166 1.107395 16 H 2.135068 4.024185 2.802043 4.072268 3.252166 11 12 13 14 15 11 N 0.000000 12 H 1.018859 0.000000 13 H 1.017841 1.631876 0.000000 14 H 2.085332 2.931340 2.333809 0.000000 15 H 2.176799 2.432617 2.504300 1.758457 0.000000 16 H 4.577173 4.928536 5.287872 3.329822 3.368373 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 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 0.376302 0.893170 0.695606 2 6 0 -0.901672 0.128778 0.392324 3 6 0 -0.326898 -1.062729 0.639506 4 6 0 1.044491 -0.472799 0.967406 5 6 0 1.881289 -0.112161 -0.272096 6 8 0 1.242400 1.094248 -0.491454 7 8 0 2.781300 -0.583396 -0.902538 8 1 0 1.575022 -0.743590 1.881953 9 1 0 -0.668670 -2.088965 0.561478 10 6 0 -2.225643 0.578673 -0.127757 11 7 0 -3.027539 -0.564393 -0.567055 12 1 0 -2.621285 -0.959059 -1.413974 13 1 0 -3.965473 -0.255179 -0.813365 14 1 0 -2.774910 1.091246 0.675381 15 1 0 -2.043797 1.348138 -0.903116 16 1 0 0.415068 1.753743 1.363028 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9782574 1.0157911 0.9847667 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18580 -19.14215 -14.32863 -10.31524 -10.26350 Alpha occ. eigenvalues -- -10.23210 -10.21994 -10.21370 -10.21274 -1.10108 Alpha occ. eigenvalues -- -1.02888 -0.90126 -0.86790 -0.73095 -0.66741 Alpha occ. eigenvalues -- -0.66635 -0.56829 -0.52581 -0.51546 -0.50796 Alpha occ. eigenvalues -- -0.48015 -0.47309 -0.45183 -0.43385 -0.41129 Alpha occ. eigenvalues -- -0.38882 -0.37713 -0.36118 -0.33098 -0.30204 Alpha occ. eigenvalues -- -0.29045 -0.25613 -0.24578 Alpha virt. eigenvalues -- -0.02152 0.02215 0.06796 0.10136 0.10905 Alpha virt. eigenvalues -- 0.11965 0.12948 0.14323 0.14495 0.16539 Alpha virt. eigenvalues -- 0.17729 0.18643 0.21220 0.24866 0.25770 Alpha virt. eigenvalues -- 0.31038 0.32718 0.34779 0.45358 0.47205 Alpha virt. eigenvalues -- 0.50571 0.51905 0.53373 0.53865 0.55445 Alpha virt. eigenvalues -- 0.57934 0.58557 0.60893 0.63141 0.65933 Alpha virt. eigenvalues -- 0.68621 0.69951 0.71469 0.72117 0.75673 Alpha virt. eigenvalues -- 0.76248 0.80374 0.81119 0.82623 0.83265 Alpha virt. eigenvalues -- 0.85381 0.87181 0.88676 0.90051 0.90880 Alpha virt. eigenvalues -- 0.93501 0.96153 0.96737 0.98046 1.03399 Alpha virt. eigenvalues -- 1.05088 1.07110 1.10043 1.14517 1.19738 Alpha virt. eigenvalues -- 1.22188 1.23973 1.32602 1.37396 1.40656 Alpha virt. eigenvalues -- 1.45650 1.48231 1.56558 1.59061 1.62873 Alpha virt. eigenvalues -- 1.63692 1.66595 1.67203 1.71903 1.74283 Alpha virt. eigenvalues -- 1.76778 1.78825 1.80994 1.85409 1.86980 Alpha virt. eigenvalues -- 1.88778 1.89450 1.98201 2.00415 2.01254 Alpha virt. eigenvalues -- 2.04942 2.05241 2.10211 2.13624 2.15861 Alpha virt. eigenvalues -- 2.21042 2.27679 2.28970 2.32154 2.38536 Alpha virt. eigenvalues -- 2.40704 2.42503 2.45434 2.47972 2.48814 Alpha virt. eigenvalues -- 2.57215 2.59863 2.60500 2.68272 2.72435 Alpha virt. eigenvalues -- 2.77625 2.80044 2.91513 2.97503 3.01723 Alpha virt. eigenvalues -- 3.08006 3.11641 3.76847 3.98582 4.09264 Alpha virt. eigenvalues -- 4.16694 4.25784 4.36939 4.51565 4.54125 Alpha virt. eigenvalues -- 4.75360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103495 0.307296 -0.077886 0.242018 -0.106913 0.184082 2 C 0.307296 4.849621 0.637732 -0.070545 -0.017446 -0.033895 3 C -0.077886 0.637732 5.030106 0.279080 -0.011557 -0.003318 4 C 0.242018 -0.070545 0.279080 5.478105 0.290813 -0.160860 5 C -0.106913 -0.017446 -0.011557 0.290813 4.388308 0.237299 6 O 0.184082 -0.033895 -0.003318 -0.160860 0.237299 8.322604 7 O 0.004410 0.000317 -0.000796 -0.061076 0.616438 -0.055873 8 H -0.011636 -0.000236 -0.015980 0.333847 -0.020893 0.004395 9 H 0.012942 -0.041886 0.365664 -0.043878 -0.001111 -0.000222 10 C -0.057337 0.356703 -0.076600 0.016410 -0.000123 -0.000237 11 N 0.002554 -0.056901 0.002494 0.000031 -0.000008 -0.000022 12 H -0.000006 -0.001693 0.001934 -0.000180 0.000005 -0.000003 13 H -0.000147 0.006208 0.000010 0.000004 0.000000 0.000000 14 H 0.000384 -0.025094 0.000293 -0.000507 -0.000020 -0.000052 15 H 0.001019 -0.055742 0.003058 0.000243 0.000090 0.001791 16 H 0.361254 -0.046069 0.008827 -0.028434 0.004307 -0.035953 7 8 9 10 11 12 1 C 0.004410 -0.011636 0.012942 -0.057337 0.002554 -0.000006 2 C 0.000317 -0.000236 -0.041886 0.356703 -0.056901 -0.001693 3 C -0.000796 -0.015980 0.365664 -0.076600 0.002494 0.001934 4 C -0.061076 0.333847 -0.043878 0.016410 0.000031 -0.000180 5 C 0.616438 -0.020893 -0.001111 -0.000123 -0.000008 0.000005 6 O -0.055873 0.004395 -0.000222 -0.000237 -0.000022 -0.000003 7 O 7.931083 0.000533 0.000067 0.000007 -0.000000 -0.000000 8 H 0.000533 0.539099 0.000031 -0.000421 0.000003 0.000002 9 H 0.000067 0.000031 0.555878 -0.004295 0.003274 0.000079 10 C 0.000007 -0.000421 -0.004295 5.015721 0.317130 -0.037305 11 N -0.000000 0.000003 0.003274 0.317130 6.908217 0.310190 12 H -0.000000 0.000002 0.000079 -0.037305 0.310190 0.452758 13 H -0.000000 -0.000000 -0.000093 -0.031726 0.308833 -0.031065 14 H -0.000000 0.000028 0.000071 0.362826 -0.038440 0.006555 15 H -0.000000 -0.000008 0.000016 0.365374 -0.042936 -0.006695 16 H -0.000131 0.000059 -0.000383 -0.001097 -0.000039 0.000006 13 14 15 16 1 C -0.000147 0.000384 0.001019 0.361254 2 C 0.006208 -0.025094 -0.055742 -0.046069 3 C 0.000010 0.000293 0.003058 0.008827 4 C 0.000004 -0.000507 0.000243 -0.028434 5 C 0.000000 -0.000020 0.000090 0.004307 6 O 0.000000 -0.000052 0.001791 -0.035953 7 O -0.000000 -0.000000 -0.000000 -0.000131 8 H -0.000000 0.000028 -0.000008 0.000059 9 H -0.000093 0.000071 0.000016 -0.000383 10 C -0.031726 0.362826 0.365374 -0.001097 11 N 0.308833 -0.038440 -0.042936 -0.000039 12 H -0.031065 0.006555 -0.006695 0.000006 13 H 0.448851 -0.004351 -0.002505 0.000002 14 H -0.004351 0.580975 -0.047131 0.000814 15 H -0.002505 -0.047131 0.637529 0.000130 16 H 0.000002 0.000814 0.000130 0.577204 Mulliken charges: 1 1 C 0.034472 2 C 0.191631 3 C -0.143060 4 C -0.275071 5 C 0.620812 6 O -0.459737 7 O -0.434978 8 H 0.171176 9 H 0.153847 10 C -0.225029 11 N -0.714380 12 H 0.305420 13 H 0.305978 14 H 0.163648 15 H 0.145768 16 H 0.159503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.193975 2 C 0.191631 3 C 0.010788 4 C -0.103895 5 C 0.620812 6 O -0.459737 7 O -0.434978 10 C 0.084387 11 N -0.102982 Electronic spatial extent (au): = 1238.5048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7253 Y= 0.8610 Z= 1.6020 Tot= 4.1455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6995 YY= -51.0658 ZZ= -49.7531 XY= -2.0792 XZ= 10.1201 YZ= 1.8794 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5267 YY= 1.1070 ZZ= 2.4197 XY= -2.0792 XZ= 10.1201 YZ= 1.8794 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.4152 YYY= -0.3618 ZZZ= -6.8991 XYY= 0.4618 XXY= 17.0215 XXZ= -1.6752 XZZ= -4.5962 YZZ= -0.5023 YYZ= 1.4783 XYZ= -5.2531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1081.8102 YYYY= -225.3370 ZZZZ= -187.5851 XXXY= -9.2323 XXXZ= 83.1332 YYYX= -0.5650 YYYZ= 5.4942 ZZZX= 12.6227 ZZZY= 5.4364 XXYY= -243.1111 XXZZ= -207.8273 YYZZ= -66.9895 XXYZ= 4.5503 YYXZ= 5.2772 ZZXY= 4.6671 N-N= 4.311824123024D+02 E-N=-1.883903231959D+03 KE= 4.340515532029D+02 B after Tr= 0.011510 0.054279 -0.045982 Rot= 0.999846 -0.010573 0.003117 0.013658 Ang= -2.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 O,1,B5,2,A4,3,D3,0 O,5,B6,4,A5,3,D4,0 H,4,B7,3,A6,2,D5,0 H,3,B8,2,A7,1,D6,0 C,2,B9,3,A8,4,D7,0 N,10,B10,2,A9,3,D8,0 H,11,B11,10,A10,2,D9,0 H,11,B12,10,A11,2,D10,0 H,10,B13,2,A12,3,D11,0 H,10,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.51970214 B2=1.34579067 B3=1.52847818 B4=1.53839406 B5=1.48312801 B6=1.1956333 B7=1.09141495 B8=1.08446112 B9=1.49190816 B10=1.46376888 B11=1.01885922 B12=1.01784145 B13=1.09975209 B14=1.10739539 B15=1.08974303 A1=92.83812225 A2=94.63950282 A3=113.93315075 A4=113.54974809 A5=137.89344236 A6=121.34151282 A7=133.63076173 A8=135.2372335 A9=110.8115441 A10=109.48269677 A11=109.88981916 A12=109.21996155 A13=107.93189444 A14=123.32255349 D1=-0.51191329 D2=-80.13800645 D3=89.8654587 D4=-100.26212933 D5=129.29302646 D6=-176.05520869 D7=173.38511087 D8=-6.05475379 D9=-70.13901846 D10=173.22615191 D11=112.83901242 D12=-132.78129312 D13=-130.70595142 1\1\GINC-COMPUTE-2-48\FOpt\RB3LYP\6-31G(d)\C6H7N1O2\AVANAARTSEN\09-Apr -2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H7O2N\\0,1\C, 0.0126636417,0.0466646974,-0.0127701359\C,0.0075111412,0.1402404614,1. 5040395478\C,1.3511046776,0.1735636752,1.5733108376\C,1.5554004612,0.0 709934488,0.0620239303\C,1.4294229239,-1.359764816,-0.4890810872\O,0.0 471924826,-1.3464517699,-0.520414663\O,2.1557670994,-2.2474790942,-0.8 266110567\H,2.2009510538,0.770233437,-0.4723116048\H,2.0579190543,0.18 55234293,2.3957014519\C,-1.1028955139,0.0656767952,2.4976326648\N,-0.5 781041504,-0.1251651459,3.8507005559\H,-0.1912390385,-1.0638640791,3.9 358698476\H,-1.335346016,-0.0621009543,4.5279072344\H,-1.6672332969,1. 0094528563,2.481376361\H,-1.8132607331,-0.712700575,2.1572880336\H,-0. 5939143159,0.6856995617,-0.6540481496\\Version=ES64L-G16RevB.01\State= 1-A\HF=-437.9571874\RMSD=2.405e-09\RMSF=1.323e-05\Dipole=-0.8825737,1. 0605487,0.8697049\Quadrupole=2.1690572,-2.9963493,0.8272922,2.1171725, -1.2239442,-7.2926776\PG=C01 [X(C6H7N1O2)]\\@ FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 19 minutes 45.5 seconds. Elapsed time: 0 days 0 hours 19 minutes 44.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 9 14:34:47 2019. 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-5066/610479/Gau-32190.chk" ------- C6H7O2N ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0126636417,0.0466646974,-0.0127701359 C,0,0.0075111412,0.1402404614,1.5040395478 C,0,1.3511046776,0.1735636752,1.5733108376 C,0,1.5554004612,0.0709934488,0.0620239303 C,0,1.4294229239,-1.359764816,-0.4890810872 O,0,0.0471924826,-1.3464517699,-0.520414663 O,0,2.1557670994,-2.2474790942,-0.8266110567 H,0,2.2009510538,0.770233437,-0.4723116048 H,0,2.0579190543,0.1855234293,2.3957014519 C,0,-1.1028955139,0.0656767952,2.4976326648 N,0,-0.5781041504,-0.1251651459,3.8507005559 H,0,-0.1912390385,-1.0638640791,3.9358698476 H,0,-1.335346016,-0.0621009543,4.5279072344 H,0,-1.6672332969,1.0094528563,2.481376361 H,0,-1.8132607331,-0.712700575,2.1572880336 H,0,-0.5939143159,0.6856995617,-0.6540481496 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5197 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5447 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4831 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3458 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4919 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5285 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0845 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5384 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0914 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3826 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.1956 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.4638 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0998 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.1074 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0189 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0178 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 87.3686 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 113.5497 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 123.3226 calculate D2E/DX2 analytically ! ! A4 A(4,1,6) 90.465 calculate D2E/DX2 analytically ! ! A5 A(4,1,16) 125.1108 calculate D2E/DX2 analytically ! ! A6 A(6,1,16) 111.2451 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 92.8381 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 131.6184 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 135.2372 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 94.6395 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 133.6308 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 131.5625 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 85.1495 calculate D2E/DX2 analytically ! ! A14 A(1,4,5) 83.467 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 125.2467 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.9332 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 121.3415 calculate D2E/DX2 analytically ! ! A18 A(5,4,8) 117.9628 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 94.6476 calculate D2E/DX2 analytically ! ! A20 A(4,5,7) 137.8934 calculate D2E/DX2 analytically ! ! A21 A(6,5,7) 127.4497 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 91.4074 calculate D2E/DX2 analytically ! ! A23 A(2,10,11) 110.8115 calculate D2E/DX2 analytically ! ! A24 A(2,10,14) 109.22 calculate D2E/DX2 analytically ! ! A25 A(2,10,15) 107.9319 calculate D2E/DX2 analytically ! ! A26 A(11,10,14) 108.0306 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 114.9885 calculate D2E/DX2 analytically ! ! A28 A(14,10,15) 105.6336 calculate D2E/DX2 analytically ! ! A29 A(10,11,12) 109.4827 calculate D2E/DX2 analytically ! ! A30 A(10,11,13) 109.8898 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 106.4964 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.5054 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -173.7473 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 89.8655 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,10) -84.3872 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -130.706 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,10) 55.0414 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.446 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,5) 114.3575 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,8) -125.8418 calculate D2E/DX2 analytically ! ! D10 D(6,1,4,3) -113.9997 calculate D2E/DX2 analytically ! ! D11 D(6,1,4,5) 0.8038 calculate D2E/DX2 analytically ! ! D12 D(6,1,4,8) 120.6045 calculate D2E/DX2 analytically ! ! D13 D(16,1,4,3) 129.3414 calculate D2E/DX2 analytically ! ! D14 D(16,1,4,5) -115.8551 calculate D2E/DX2 analytically ! ! D15 D(16,1,4,8) 3.9456 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) -88.221 calculate D2E/DX2 analytically ! ! D17 D(4,1,6,5) -0.8889 calculate D2E/DX2 analytically ! ! D18 D(16,1,6,5) 127.4473 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -0.5119 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) -176.0552 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,4) 173.3851 calculate D2E/DX2 analytically ! ! D22 D(10,2,3,9) -2.1582 calculate D2E/DX2 analytically ! ! D23 D(1,2,10,11) 165.7795 calculate D2E/DX2 analytically ! ! D24 D(1,2,10,14) -75.3268 calculate D2E/DX2 analytically ! ! D25 D(1,2,10,15) 39.0529 calculate D2E/DX2 analytically ! ! D26 D(3,2,10,11) -6.0548 calculate D2E/DX2 analytically ! ! D27 D(3,2,10,14) 112.839 calculate D2E/DX2 analytically ! ! D28 D(3,2,10,15) -132.7813 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,1) 0.5048 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,5) -80.138 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,8) 129.293 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,1) 176.1939 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,5) 95.5511 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,8) -55.0179 calculate D2E/DX2 analytically ! ! D35 D(1,4,5,6) -0.8651 calculate D2E/DX2 analytically ! ! D36 D(1,4,5,7) 178.0138 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 80.859 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,7) -100.2621 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,6) -127.51 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,7) 51.3689 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 0.8954 calculate D2E/DX2 analytically ! ! D42 D(7,5,6,1) -178.1577 calculate D2E/DX2 analytically ! ! D43 D(2,10,11,12) -70.139 calculate D2E/DX2 analytically ! ! D44 D(2,10,11,13) 173.2262 calculate D2E/DX2 analytically ! ! D45 D(14,10,11,12) 170.2515 calculate D2E/DX2 analytically ! ! D46 D(14,10,11,13) 53.6166 calculate D2E/DX2 analytically ! ! D47 D(15,10,11,12) 52.5814 calculate D2E/DX2 analytically ! ! D48 D(15,10,11,13) -64.0534 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 0.012664 0.046665 -0.012770 2 6 0 0.007511 0.140240 1.504040 3 6 0 1.351105 0.173564 1.573311 4 6 0 1.555400 0.070993 0.062024 5 6 0 1.429423 -1.359765 -0.489081 6 8 0 0.047192 -1.346452 -0.520415 7 8 0 2.155767 -2.247479 -0.826611 8 1 0 2.200951 0.770233 -0.472312 9 1 0 2.057919 0.185523 2.395701 10 6 0 -1.102896 0.065677 2.497633 11 7 0 -0.578104 -0.125165 3.850701 12 1 0 -0.191239 -1.063864 3.935870 13 1 0 -1.335346 -0.062101 4.527907 14 1 0 -1.667233 1.009453 2.481376 15 1 0 -1.813261 -0.712701 2.157288 16 1 0 -0.593914 0.685700 -0.654048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519702 0.000000 3 C 2.079226 1.345791 0.000000 4 C 1.544740 2.116640 1.528478 0.000000 5 C 2.052346 2.871303 2.571126 1.538394 0.000000 6 O 1.483128 2.512020 2.897295 2.150134 1.382650 7 O 3.243197 3.968393 3.502650 2.554492 1.195633 8 H 2.350177 3.018946 2.294085 1.091415 2.265487 9 H 3.162766 2.236355 1.084461 2.389915 3.332401 10 C 2.747172 1.491908 2.624524 3.605379 4.167131 11 N 3.912153 2.433147 2.999598 4.352515 4.938432 12 H 4.106898 2.720876 3.080866 4.398333 4.721683 13 H 4.737796 3.314813 4.000274 5.321489 5.873504 14 H 3.157496 2.124967 3.260929 4.137552 4.901642 15 H 2.935948 2.114108 3.337619 4.043784 4.235205 16 H 1.089743 2.305771 3.001085 2.347377 2.881845 6 7 8 9 10 6 O 0.000000 7 O 2.313373 0.000000 8 H 3.020157 3.038776 0.000000 9 H 3.859236 4.038858 2.930502 0.000000 10 C 3.524971 5.198093 4.498041 3.164728 0.000000 11 N 4.581396 5.818549 5.216639 3.026907 1.463769 12 H 4.471597 5.439725 5.340276 2.998633 2.043406 13 H 5.389483 6.755340 6.180644 4.015204 2.047529 14 H 4.183335 6.013794 4.872817 3.816145 1.099752 15 H 3.321599 5.197344 5.022727 3.981166 1.107395 16 H 2.135068 4.024185 2.802043 4.072268 3.252166 11 12 13 14 15 11 N 0.000000 12 H 1.018859 0.000000 13 H 1.017841 1.631876 0.000000 14 H 2.085332 2.931340 2.333809 0.000000 15 H 2.176799 2.432617 2.504300 1.758457 0.000000 16 H 4.577173 4.928536 5.287872 3.329822 3.368373 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 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 0.376302 0.893170 0.695606 2 6 0 -0.901672 0.128778 0.392324 3 6 0 -0.326898 -1.062729 0.639506 4 6 0 1.044491 -0.472799 0.967406 5 6 0 1.881289 -0.112161 -0.272096 6 8 0 1.242400 1.094248 -0.491454 7 8 0 2.781300 -0.583396 -0.902538 8 1 0 1.575022 -0.743590 1.881953 9 1 0 -0.668670 -2.088965 0.561478 10 6 0 -2.225643 0.578673 -0.127757 11 7 0 -3.027539 -0.564393 -0.567055 12 1 0 -2.621285 -0.959059 -1.413974 13 1 0 -3.965473 -0.255179 -0.813365 14 1 0 -2.774910 1.091246 0.675381 15 1 0 -2.043797 1.348138 -0.903116 16 1 0 0.415068 1.753743 1.363028 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9782574 1.0157911 0.9847667 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1824123024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 7.28D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610479/Gau-32190.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=64134385. 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) = -437.957187351 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 149 NOA= 33 NOB= 33 NVA= 116 NVB= 116 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=64141114. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.51D-15 1.96D-09 XBig12= 6.12D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.51D-15 1.96D-09 XBig12= 9.94D+00 5.33D-01. 48 vectors produced by pass 2 Test12= 7.51D-15 1.96D-09 XBig12= 1.03D-01 5.29D-02. 48 vectors produced by pass 3 Test12= 7.51D-15 1.96D-09 XBig12= 4.24D-04 4.17D-03. 48 vectors produced by pass 4 Test12= 7.51D-15 1.96D-09 XBig12= 8.96D-07 1.43D-04. 36 vectors produced by pass 5 Test12= 7.51D-15 1.96D-09 XBig12= 8.62D-10 3.00D-06. 5 vectors produced by pass 6 Test12= 7.51D-15 1.96D-09 XBig12= 6.16D-13 9.53D-08. 2 vectors produced by pass 7 Test12= 7.51D-15 1.96D-09 XBig12= 4.50D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.88D-15 Solved reduced A of dimension 283 with 51 vectors. Isotropic polarizability for W= 0.000000 67.44 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18580 -19.14215 -14.32863 -10.31524 -10.26350 Alpha occ. eigenvalues -- -10.23210 -10.21994 -10.21370 -10.21274 -1.10108 Alpha occ. eigenvalues -- -1.02888 -0.90126 -0.86790 -0.73095 -0.66741 Alpha occ. eigenvalues -- -0.66635 -0.56829 -0.52581 -0.51546 -0.50796 Alpha occ. eigenvalues -- -0.48015 -0.47309 -0.45183 -0.43385 -0.41129 Alpha occ. eigenvalues -- -0.38882 -0.37713 -0.36118 -0.33098 -0.30204 Alpha occ. eigenvalues -- -0.29045 -0.25613 -0.24578 Alpha virt. eigenvalues -- -0.02152 0.02215 0.06796 0.10136 0.10905 Alpha virt. eigenvalues -- 0.11965 0.12948 0.14323 0.14495 0.16539 Alpha virt. eigenvalues -- 0.17729 0.18643 0.21220 0.24866 0.25770 Alpha virt. eigenvalues -- 0.31038 0.32718 0.34779 0.45358 0.47205 Alpha virt. eigenvalues -- 0.50571 0.51905 0.53373 0.53865 0.55445 Alpha virt. eigenvalues -- 0.57934 0.58557 0.60893 0.63141 0.65933 Alpha virt. eigenvalues -- 0.68621 0.69951 0.71469 0.72117 0.75673 Alpha virt. eigenvalues -- 0.76248 0.80374 0.81119 0.82623 0.83265 Alpha virt. eigenvalues -- 0.85381 0.87181 0.88676 0.90051 0.90880 Alpha virt. eigenvalues -- 0.93501 0.96153 0.96737 0.98046 1.03399 Alpha virt. eigenvalues -- 1.05088 1.07110 1.10043 1.14517 1.19738 Alpha virt. eigenvalues -- 1.22188 1.23973 1.32602 1.37396 1.40656 Alpha virt. eigenvalues -- 1.45650 1.48231 1.56558 1.59061 1.62873 Alpha virt. eigenvalues -- 1.63692 1.66595 1.67203 1.71903 1.74283 Alpha virt. eigenvalues -- 1.76778 1.78825 1.80994 1.85409 1.86980 Alpha virt. eigenvalues -- 1.88778 1.89450 1.98201 2.00415 2.01254 Alpha virt. eigenvalues -- 2.04942 2.05241 2.10211 2.13624 2.15861 Alpha virt. eigenvalues -- 2.21042 2.27679 2.28970 2.32154 2.38536 Alpha virt. eigenvalues -- 2.40704 2.42503 2.45434 2.47972 2.48814 Alpha virt. eigenvalues -- 2.57215 2.59863 2.60500 2.68272 2.72435 Alpha virt. eigenvalues -- 2.77625 2.80044 2.91513 2.97503 3.01723 Alpha virt. eigenvalues -- 3.08006 3.11641 3.76847 3.98582 4.09264 Alpha virt. eigenvalues -- 4.16694 4.25784 4.36939 4.51565 4.54125 Alpha virt. eigenvalues -- 4.75360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103495 0.307296 -0.077886 0.242018 -0.106913 0.184082 2 C 0.307296 4.849621 0.637732 -0.070545 -0.017446 -0.033895 3 C -0.077886 0.637732 5.030106 0.279080 -0.011557 -0.003318 4 C 0.242018 -0.070545 0.279080 5.478106 0.290813 -0.160860 5 C -0.106913 -0.017446 -0.011557 0.290813 4.388308 0.237299 6 O 0.184082 -0.033895 -0.003318 -0.160860 0.237299 8.322604 7 O 0.004410 0.000317 -0.000796 -0.061076 0.616438 -0.055873 8 H -0.011636 -0.000236 -0.015980 0.333847 -0.020893 0.004395 9 H 0.012942 -0.041886 0.365664 -0.043878 -0.001111 -0.000222 10 C -0.057337 0.356703 -0.076600 0.016410 -0.000123 -0.000237 11 N 0.002554 -0.056901 0.002494 0.000031 -0.000008 -0.000022 12 H -0.000006 -0.001693 0.001934 -0.000180 0.000005 -0.000003 13 H -0.000147 0.006208 0.000010 0.000004 0.000000 0.000000 14 H 0.000384 -0.025094 0.000293 -0.000507 -0.000020 -0.000052 15 H 0.001019 -0.055742 0.003058 0.000243 0.000090 0.001791 16 H 0.361254 -0.046069 0.008827 -0.028434 0.004307 -0.035953 7 8 9 10 11 12 1 C 0.004410 -0.011636 0.012942 -0.057337 0.002554 -0.000006 2 C 0.000317 -0.000236 -0.041886 0.356703 -0.056901 -0.001693 3 C -0.000796 -0.015980 0.365664 -0.076600 0.002494 0.001934 4 C -0.061076 0.333847 -0.043878 0.016410 0.000031 -0.000180 5 C 0.616438 -0.020893 -0.001111 -0.000123 -0.000008 0.000005 6 O -0.055873 0.004395 -0.000222 -0.000237 -0.000022 -0.000003 7 O 7.931083 0.000533 0.000067 0.000007 -0.000000 -0.000000 8 H 0.000533 0.539099 0.000031 -0.000421 0.000003 0.000002 9 H 0.000067 0.000031 0.555878 -0.004295 0.003274 0.000079 10 C 0.000007 -0.000421 -0.004295 5.015720 0.317130 -0.037305 11 N -0.000000 0.000003 0.003274 0.317130 6.908217 0.310190 12 H -0.000000 0.000002 0.000079 -0.037305 0.310190 0.452758 13 H -0.000000 -0.000000 -0.000093 -0.031726 0.308833 -0.031065 14 H -0.000000 0.000028 0.000071 0.362826 -0.038440 0.006555 15 H -0.000000 -0.000008 0.000016 0.365374 -0.042936 -0.006695 16 H -0.000131 0.000059 -0.000383 -0.001097 -0.000039 0.000006 13 14 15 16 1 C -0.000147 0.000384 0.001019 0.361254 2 C 0.006208 -0.025094 -0.055742 -0.046069 3 C 0.000010 0.000293 0.003058 0.008827 4 C 0.000004 -0.000507 0.000243 -0.028434 5 C 0.000000 -0.000020 0.000090 0.004307 6 O 0.000000 -0.000052 0.001791 -0.035953 7 O -0.000000 -0.000000 -0.000000 -0.000131 8 H -0.000000 0.000028 -0.000008 0.000059 9 H -0.000093 0.000071 0.000016 -0.000383 10 C -0.031726 0.362826 0.365374 -0.001097 11 N 0.308833 -0.038440 -0.042936 -0.000039 12 H -0.031065 0.006555 -0.006695 0.000006 13 H 0.448851 -0.004351 -0.002505 0.000002 14 H -0.004351 0.580975 -0.047131 0.000814 15 H -0.002505 -0.047131 0.637529 0.000130 16 H 0.000002 0.000814 0.000130 0.577204 Mulliken charges: 1 1 C 0.034471 2 C 0.191631 3 C -0.143060 4 C -0.275071 5 C 0.620812 6 O -0.459737 7 O -0.434977 8 H 0.171176 9 H 0.153847 10 C -0.225029 11 N -0.714380 12 H 0.305420 13 H 0.305978 14 H 0.163648 15 H 0.145768 16 H 0.159503 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.193974 2 C 0.191631 3 C 0.010788 4 C -0.103895 5 C 0.620812 6 O -0.459737 7 O -0.434977 10 C 0.084387 11 N -0.102982 APT charges: 1 1 C 0.369442 2 C 0.005965 3 C -0.010530 4 C -0.072538 5 C 0.999833 6 O -0.675035 7 O -0.712168 8 H 0.006963 9 H 0.055263 10 C 0.379024 11 N -0.437438 12 H 0.129194 13 H 0.125741 14 H -0.045507 15 H -0.095288 16 H -0.022922 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.346520 2 C 0.005965 3 C 0.044733 4 C -0.065575 5 C 0.999833 6 O -0.675035 7 O -0.712168 10 C 0.238229 11 N -0.182504 Electronic spatial extent (au): = 1238.5048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7253 Y= 0.8610 Z= 1.6020 Tot= 4.1455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6995 YY= -51.0658 ZZ= -49.7531 XY= -2.0792 XZ= 10.1201 YZ= 1.8794 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5267 YY= 1.1070 ZZ= 2.4197 XY= -2.0792 XZ= 10.1201 YZ= 1.8794 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.4152 YYY= -0.3618 ZZZ= -6.8991 XYY= 0.4618 XXY= 17.0215 XXZ= -1.6752 XZZ= -4.5962 YZZ= -0.5023 YYZ= 1.4783 XYZ= -5.2531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1081.8102 YYYY= -225.3370 ZZZZ= -187.5851 XXXY= -9.2323 XXXZ= 83.1332 YYYX= -0.5650 YYYZ= 5.4942 ZZZX= 12.6227 ZZZY= 5.4364 XXYY= -243.1111 XXZZ= -207.8273 YYZZ= -66.9895 XXYZ= 4.5503 YYXZ= 5.2772 ZZXY= 4.6671 N-N= 4.311824123024D+02 E-N=-1.883903230049D+03 KE= 4.340515520944D+02 Exact polarizability: 84.001 -7.070 65.783 -0.451 0.799 52.549 Approx polarizability: 113.059 -18.570 113.086 -6.181 -0.744 79.141 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1293 -2.8496 -1.1568 -0.0006 -0.0004 0.0007 Low frequencies --- 72.2766 120.7031 166.5677 Diagonal vibrational polarizability: 46.9150278 16.9901396 17.1120235 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 -- 72.2743 120.7029 166.5676 Red. masses -- 4.4666 3.2017 3.6292 Frc consts -- 0.0137 0.0275 0.0593 IR Inten -- 4.5441 4.7668 7.0480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.06 -0.01 -0.01 -0.09 0.04 0.07 -0.01 2 6 -0.01 -0.03 -0.15 -0.03 -0.02 0.03 -0.01 0.14 -0.09 3 6 -0.02 -0.04 -0.17 -0.00 -0.01 0.00 -0.07 0.10 -0.16 4 6 -0.04 -0.05 -0.07 0.00 0.01 -0.04 -0.07 0.01 -0.05 5 6 0.08 0.01 0.04 0.04 -0.02 -0.01 0.02 -0.02 0.03 6 8 0.07 0.00 0.01 -0.06 -0.10 -0.15 0.17 0.07 0.07 7 8 0.19 0.08 0.14 0.17 0.04 0.13 -0.04 -0.13 0.01 8 1 -0.12 -0.08 -0.03 -0.02 0.05 -0.01 -0.16 -0.06 -0.02 9 1 -0.02 -0.03 -0.20 0.00 -0.01 0.04 -0.13 0.13 -0.22 10 6 -0.02 0.01 -0.08 -0.10 0.00 0.21 -0.14 -0.00 0.10 11 7 -0.22 0.03 0.26 -0.02 0.06 -0.10 0.11 -0.17 0.04 12 1 -0.42 -0.18 0.26 -0.03 0.37 -0.25 0.07 0.10 -0.10 13 1 -0.23 0.09 0.36 -0.06 0.05 0.06 -0.03 -0.41 0.28 14 1 0.15 0.25 -0.11 -0.11 -0.30 0.40 -0.17 -0.27 0.24 15 1 -0.03 -0.16 -0.26 -0.22 0.26 0.44 -0.43 0.15 0.19 16 1 -0.06 -0.07 -0.03 0.04 0.04 -0.16 0.05 0.03 0.03 4 5 6 A A A Frequencies -- 216.7897 285.1564 317.1263 Red. masses -- 2.6009 1.3350 4.0524 Frc consts -- 0.0720 0.0640 0.2401 IR Inten -- 10.1822 45.9789 0.7725 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.03 -0.01 0.03 0.05 -0.04 -0.08 2 6 -0.05 0.11 0.09 0.00 0.04 0.03 -0.04 -0.00 -0.03 3 6 -0.13 0.05 -0.01 -0.05 0.02 0.06 -0.14 0.01 0.29 4 6 -0.05 -0.10 -0.08 -0.01 -0.04 -0.00 -0.03 -0.06 -0.05 5 6 -0.04 -0.04 -0.06 -0.02 -0.02 -0.02 0.06 -0.03 -0.07 6 8 -0.07 -0.06 -0.04 -0.03 -0.02 -0.00 0.21 0.08 0.09 7 8 0.09 0.09 0.03 0.02 0.05 -0.01 0.09 0.08 -0.10 8 1 -0.03 -0.21 -0.12 0.03 -0.06 -0.03 0.07 0.05 -0.07 9 1 -0.23 0.08 -0.06 -0.11 0.04 0.06 -0.30 0.03 0.70 10 6 -0.00 0.08 -0.01 0.03 0.01 -0.07 -0.10 -0.04 -0.00 11 7 0.13 -0.05 0.07 0.06 -0.03 -0.01 -0.13 -0.02 -0.06 12 1 0.45 -0.32 0.35 -0.36 0.34 -0.38 -0.00 -0.12 0.04 13 1 0.23 -0.13 -0.38 -0.17 -0.19 0.67 -0.04 0.07 -0.28 14 1 -0.10 0.16 -0.13 -0.01 0.07 -0.14 -0.10 -0.10 0.03 15 1 0.04 -0.02 -0.11 0.05 -0.05 -0.12 -0.14 -0.00 0.03 16 1 0.18 -0.06 0.07 0.08 -0.03 0.04 0.00 -0.12 0.03 7 8 9 A A A Frequencies -- 426.3242 464.3900 566.5967 Red. masses -- 3.9796 6.3320 3.7052 Frc consts -- 0.4262 0.8046 0.7008 IR Inten -- 5.8910 4.5815 11.2418 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.07 0.13 -0.01 -0.00 0.01 -0.16 -0.02 -0.10 2 6 -0.07 0.12 0.26 -0.01 -0.07 0.14 -0.18 -0.10 0.24 3 6 0.08 0.12 -0.07 0.02 -0.07 0.05 -0.03 -0.11 -0.05 4 6 0.10 0.01 -0.00 0.02 -0.03 -0.30 -0.08 0.09 -0.02 5 6 0.07 -0.02 -0.01 -0.16 0.10 -0.18 0.14 0.04 0.04 6 8 0.02 -0.04 -0.01 0.02 0.30 -0.05 0.13 0.02 -0.00 7 8 0.05 -0.05 -0.03 -0.01 -0.20 0.28 0.04 -0.03 -0.09 8 1 0.07 -0.14 -0.03 0.36 -0.09 -0.51 -0.26 0.28 0.13 9 1 0.16 0.12 -0.40 0.01 -0.08 0.13 0.10 -0.15 -0.15 10 6 -0.12 -0.09 -0.04 0.06 -0.05 0.02 -0.02 0.06 0.03 11 7 -0.22 -0.06 -0.11 0.00 0.01 -0.01 0.10 0.03 0.02 12 1 -0.22 -0.10 -0.09 -0.06 0.04 -0.06 0.10 0.14 -0.03 13 1 -0.14 0.11 -0.19 0.01 0.07 0.05 -0.00 -0.17 0.15 14 1 -0.30 0.06 -0.27 0.00 0.07 -0.10 -0.18 0.34 -0.26 15 1 0.04 -0.23 -0.13 0.25 -0.14 -0.02 0.38 -0.16 -0.09 16 1 0.35 0.09 0.09 0.05 -0.15 0.19 -0.19 0.05 -0.19 10 11 12 A A A Frequencies -- 668.5320 737.4960 773.7838 Red. masses -- 4.0850 3.9454 5.5956 Frc consts -- 1.0757 1.2643 1.9739 IR Inten -- 1.7593 16.1057 10.4323 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.15 -0.10 0.05 -0.05 -0.01 -0.15 0.07 0.13 2 6 0.08 0.02 0.09 0.06 0.06 0.02 0.02 0.04 -0.05 3 6 -0.08 -0.02 -0.05 -0.17 -0.00 -0.04 -0.09 0.06 0.04 4 6 -0.18 -0.01 0.02 -0.01 -0.07 -0.03 -0.11 0.15 0.03 5 6 -0.16 -0.10 0.01 0.25 0.23 0.16 0.08 -0.12 -0.23 6 8 0.14 -0.03 -0.03 -0.11 0.06 -0.10 -0.16 0.06 0.15 7 8 -0.06 0.14 0.02 -0.05 -0.08 -0.03 0.26 -0.16 -0.10 8 1 -0.18 -0.01 0.02 -0.29 -0.07 0.13 -0.13 0.26 0.07 9 1 -0.15 0.03 -0.37 -0.59 0.11 0.25 -0.06 0.09 -0.41 10 6 0.20 -0.20 0.09 0.11 -0.10 0.04 0.14 -0.11 0.02 11 7 -0.03 -0.02 -0.01 -0.03 -0.03 -0.01 0.01 -0.00 0.02 12 1 -0.14 0.01 -0.08 -0.10 0.05 -0.09 -0.10 -0.01 -0.04 13 1 0.13 0.43 -0.06 0.09 0.31 -0.07 0.12 0.31 -0.01 14 1 0.20 -0.14 0.05 0.10 -0.08 0.02 0.22 -0.21 0.14 15 1 0.27 -0.20 0.10 0.10 -0.12 0.03 0.02 0.00 0.10 16 1 0.12 0.24 -0.22 0.12 -0.14 0.11 -0.32 0.10 0.11 13 14 15 A A A Frequencies -- 837.5160 872.6008 881.4103 Red. masses -- 2.2240 1.6894 1.9322 Frc consts -- 0.9191 0.7579 0.8844 IR Inten -- 29.9042 75.8164 35.2528 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.15 -0.00 -0.07 0.11 0.18 -0.06 -0.08 2 6 -0.01 0.02 0.01 0.02 -0.00 -0.06 0.01 -0.01 0.03 3 6 0.08 0.07 -0.10 -0.01 -0.03 -0.00 -0.01 -0.06 -0.04 4 6 0.04 -0.00 -0.06 -0.02 0.05 0.05 -0.07 0.08 0.04 5 6 -0.01 -0.10 0.03 -0.03 0.02 -0.05 -0.02 -0.07 -0.01 6 8 -0.09 -0.01 0.14 0.05 -0.01 -0.07 -0.07 0.07 0.02 7 8 0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 8 1 -0.05 -0.11 -0.05 -0.02 0.22 0.09 -0.19 0.58 0.26 9 1 -0.05 0.07 0.66 0.00 -0.03 -0.02 0.05 -0.09 0.01 10 6 0.00 -0.01 0.07 -0.02 0.06 0.05 -0.02 0.02 -0.01 11 7 -0.00 -0.05 0.01 -0.03 -0.11 0.04 -0.01 0.02 -0.02 12 1 0.07 0.36 -0.16 0.14 0.61 -0.25 -0.01 -0.15 0.07 13 1 0.10 0.19 -0.13 0.16 0.29 -0.31 -0.07 -0.15 0.06 14 1 -0.04 0.27 -0.15 0.05 0.30 -0.06 -0.05 -0.02 -0.01 15 1 0.16 -0.25 -0.13 -0.04 -0.20 -0.20 0.00 0.05 0.02 16 1 -0.13 -0.02 -0.07 0.07 -0.12 0.16 0.45 -0.35 0.28 16 17 18 A A A Frequencies -- 891.9420 927.4856 957.2272 Red. masses -- 1.8636 2.7970 2.0559 Frc consts -- 0.8735 1.4176 1.1099 IR Inten -- 95.1172 15.8206 8.2918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.15 0.11 0.19 0.05 0.02 0.07 0.01 2 6 -0.01 0.01 0.01 0.04 -0.08 -0.01 -0.02 -0.02 -0.05 3 6 0.07 0.02 -0.12 -0.02 -0.15 -0.05 0.09 0.03 0.12 4 6 -0.08 0.07 -0.01 -0.07 -0.06 0.17 -0.18 -0.03 -0.13 5 6 -0.03 0.01 -0.04 0.02 -0.02 -0.05 0.07 0.02 0.07 6 8 0.06 -0.05 -0.06 -0.04 0.11 -0.06 -0.03 -0.02 -0.00 7 8 0.01 0.01 -0.01 0.06 -0.03 -0.03 -0.01 -0.01 -0.02 8 1 -0.21 -0.01 0.03 -0.11 -0.60 0.04 -0.38 -0.30 -0.10 9 1 -0.08 0.01 0.83 -0.06 -0.16 0.29 0.68 -0.14 -0.07 10 6 0.03 -0.05 -0.01 -0.07 0.06 0.02 -0.00 0.01 -0.01 11 7 0.01 0.04 -0.02 -0.02 -0.00 -0.01 0.01 -0.01 0.02 12 1 -0.08 -0.24 0.08 0.11 0.07 0.02 0.03 0.13 -0.04 13 1 -0.04 -0.04 0.13 -0.09 -0.25 -0.03 0.04 0.06 -0.05 14 1 -0.02 -0.13 0.01 -0.05 0.19 -0.06 0.07 0.01 0.04 15 1 0.05 0.04 0.08 0.03 -0.06 -0.07 -0.03 0.01 -0.02 16 1 0.06 -0.09 0.25 -0.04 0.41 -0.21 0.29 -0.10 0.22 19 20 21 A A A Frequencies -- 996.0202 1019.3434 1074.5649 Red. masses -- 3.7073 1.9694 2.6489 Frc consts -- 2.1669 1.2056 1.8021 IR Inten -- 6.5898 25.4095 3.1200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.19 -0.11 -0.00 -0.03 0.03 -0.05 -0.04 -0.01 2 6 -0.06 0.07 0.05 0.02 0.00 -0.12 0.12 0.05 0.03 3 6 0.13 0.17 0.00 -0.00 0.08 0.04 0.06 0.02 0.02 4 6 -0.04 -0.17 0.22 0.00 -0.01 0.01 -0.06 -0.04 -0.04 5 6 -0.04 -0.03 -0.07 -0.01 0.00 -0.01 -0.01 0.05 -0.04 6 8 0.02 0.17 -0.09 0.01 0.01 -0.03 0.00 -0.03 0.02 7 8 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 8 1 -0.40 -0.39 0.37 -0.07 -0.03 0.05 -0.26 0.13 0.12 9 1 0.29 0.12 -0.04 -0.05 0.12 -0.21 -0.03 0.06 -0.04 10 6 0.03 -0.03 -0.03 -0.07 -0.14 0.14 0.12 0.18 0.10 11 7 0.02 -0.00 0.02 0.03 0.11 -0.05 -0.13 -0.13 -0.10 12 1 -0.10 -0.01 -0.04 0.20 -0.06 0.14 -0.02 -0.27 0.03 13 1 0.10 0.25 0.01 -0.15 -0.37 0.14 -0.29 -0.54 -0.02 14 1 -0.05 -0.16 0.01 -0.01 0.41 -0.18 0.19 0.26 0.09 15 1 -0.06 0.08 0.06 0.35 -0.49 -0.13 0.31 0.15 0.13 16 1 -0.18 -0.26 -0.03 -0.01 -0.11 0.13 -0.20 0.04 -0.11 22 23 24 A A A Frequencies -- 1086.7399 1150.8879 1165.7927 Red. masses -- 3.0314 2.1307 1.4964 Frc consts -- 2.1093 1.6628 1.1982 IR Inten -- 63.8113 3.4500 9.6735 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.08 -0.02 -0.06 0.06 0.03 0.08 -0.09 0.03 2 6 0.01 0.02 -0.00 0.18 0.08 0.04 0.02 0.06 -0.04 3 6 0.03 -0.00 -0.00 0.06 -0.07 0.02 -0.09 -0.01 -0.01 4 6 -0.07 -0.04 0.03 -0.02 -0.14 -0.08 -0.01 0.08 -0.00 5 6 -0.03 0.26 -0.20 0.00 -0.05 0.03 0.01 -0.02 0.03 6 8 -0.00 -0.11 0.13 -0.01 0.02 -0.03 -0.01 0.01 -0.01 7 8 -0.01 -0.04 0.05 0.00 0.00 -0.01 -0.01 0.01 -0.00 8 1 -0.25 0.15 0.18 -0.18 0.56 0.22 0.11 -0.14 -0.14 9 1 0.10 -0.03 0.08 -0.01 -0.05 0.01 0.49 -0.21 0.08 10 6 -0.04 -0.06 -0.01 -0.08 -0.02 -0.02 0.01 0.03 0.07 11 7 0.04 0.05 0.02 0.03 0.05 0.01 0.01 -0.03 -0.02 12 1 0.01 0.05 0.00 -0.04 -0.02 0.01 -0.22 -0.27 -0.02 13 1 0.06 0.13 0.03 0.06 0.14 0.02 0.07 0.24 0.10 14 1 -0.12 -0.03 -0.08 -0.36 -0.04 -0.19 -0.41 0.01 -0.21 15 1 -0.11 -0.10 -0.08 -0.30 -0.11 -0.16 0.17 -0.01 0.06 16 1 0.22 0.39 -0.64 -0.42 0.08 0.04 -0.38 0.07 -0.16 25 26 27 A A A Frequencies -- 1201.7643 1221.8112 1226.2977 Red. masses -- 1.3493 2.0050 1.6137 Frc consts -- 1.1481 1.7635 1.4298 IR Inten -- 4.2988 6.2453 6.9242 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.04 0.02 0.06 0.09 -0.04 0.06 -0.00 2 6 -0.01 0.05 0.06 -0.12 -0.05 -0.07 -0.07 0.01 -0.05 3 6 -0.05 0.02 -0.03 -0.08 0.04 -0.00 0.01 0.03 -0.04 4 6 -0.03 -0.01 -0.02 0.17 -0.09 -0.07 -0.08 -0.15 0.07 5 6 0.01 -0.03 0.04 -0.03 -0.05 0.01 0.03 0.03 0.01 6 8 -0.01 0.03 -0.02 0.00 0.04 -0.02 -0.01 0.00 -0.01 7 8 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.02 -0.02 -0.02 8 1 0.16 0.17 -0.08 -0.51 0.32 0.44 0.69 0.47 -0.17 9 1 0.33 -0.11 0.15 0.23 -0.07 0.10 0.20 -0.04 0.12 10 6 0.02 -0.06 -0.04 0.03 0.01 0.01 0.02 0.01 0.04 11 7 -0.02 0.03 -0.00 0.01 -0.03 0.01 0.00 -0.02 -0.01 12 1 0.24 0.21 0.04 -0.05 -0.03 -0.02 -0.08 -0.10 -0.01 13 1 -0.11 -0.29 -0.05 0.03 0.05 0.01 0.03 0.08 0.03 14 1 0.52 0.04 0.24 0.07 -0.01 0.05 -0.05 0.04 -0.03 15 1 -0.23 -0.09 -0.11 0.30 0.09 0.15 0.23 0.03 0.09 16 1 -0.26 0.16 -0.23 0.15 0.29 -0.20 0.26 0.03 0.03 28 29 30 A A A Frequencies -- 1271.2633 1302.8148 1345.1564 Red. masses -- 2.0815 1.5121 1.3749 Frc consts -- 1.9819 1.5122 1.4658 IR Inten -- 2.4817 31.9245 13.3655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.08 -0.08 -0.11 -0.09 0.03 -0.06 -0.03 -0.00 2 6 0.05 0.10 0.02 0.04 0.02 -0.01 0.09 0.06 -0.01 3 6 -0.13 -0.08 -0.03 0.03 -0.02 0.01 -0.03 -0.02 -0.00 4 6 0.12 -0.01 0.06 -0.01 0.04 -0.03 0.01 0.02 0.00 5 6 -0.03 0.05 -0.06 0.01 -0.07 0.06 -0.00 -0.01 0.01 6 8 0.02 -0.04 0.03 -0.01 0.07 0.00 -0.00 0.01 0.01 7 8 0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 -0.00 -0.00 8 1 -0.08 -0.17 0.14 0.02 -0.07 -0.08 0.02 -0.06 -0.02 9 1 0.53 -0.32 0.14 -0.09 0.01 0.03 0.11 -0.07 0.05 10 6 0.03 -0.01 0.03 0.00 0.02 0.04 -0.00 -0.05 -0.07 11 7 -0.01 0.01 -0.03 0.01 -0.00 -0.03 -0.05 0.02 0.06 12 1 -0.00 -0.09 0.02 -0.09 -0.17 0.01 0.24 0.40 0.01 13 1 -0.03 -0.02 0.05 0.02 0.09 0.06 -0.10 -0.29 -0.15 14 1 0.15 0.11 0.04 0.02 0.10 0.00 -0.32 -0.25 -0.16 15 1 -0.28 -0.14 -0.16 -0.24 -0.13 -0.15 0.47 0.22 0.29 16 1 0.30 -0.27 0.34 0.69 0.26 -0.48 0.24 0.02 -0.10 31 32 33 A A A Frequencies -- 1449.1248 1516.9505 1687.1916 Red. masses -- 1.6089 1.0852 1.5992 Frc consts -- 1.9907 1.4713 2.6822 IR Inten -- 22.7174 4.0658 14.8503 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 -0.00 0.00 0.01 0.00 0.00 2 6 -0.07 -0.06 -0.02 -0.01 0.01 -0.00 -0.10 0.13 -0.04 3 6 -0.01 0.03 -0.00 0.01 -0.01 0.00 0.07 -0.11 0.03 4 6 0.01 -0.01 -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 -0.01 -0.00 6 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 0.01 0.04 0.01 -0.01 -0.00 0.00 -0.03 -0.03 0.01 9 1 0.01 0.03 -0.00 -0.02 -0.00 -0.01 -0.13 -0.07 -0.04 10 6 0.19 0.01 0.05 0.02 -0.08 -0.01 0.03 -0.00 -0.01 11 7 -0.05 0.03 0.00 0.00 -0.01 -0.00 -0.05 -0.04 -0.05 12 1 0.19 0.16 0.06 0.02 -0.00 0.01 0.63 0.05 0.27 13 1 -0.14 -0.29 -0.05 0.01 0.04 0.02 -0.05 0.34 0.55 14 1 -0.53 -0.21 -0.31 0.07 0.60 -0.36 0.00 -0.09 0.04 15 1 -0.55 -0.09 -0.19 -0.30 0.48 0.42 0.10 -0.02 -0.01 16 1 0.01 0.02 0.01 -0.01 0.00 -0.00 -0.05 0.01 0.00 34 35 36 A A A Frequencies -- 1710.3029 1929.8795 2938.3591 Red. masses -- 2.3340 12.8700 1.0742 Frc consts -- 4.0225 28.2415 5.4643 IR Inten -- 18.7565 448.2196 58.8892 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.00 -0.07 0.03 0.03 -0.00 0.00 -0.00 2 6 -0.15 0.21 -0.06 0.02 -0.01 0.00 -0.00 0.00 -0.00 3 6 0.10 -0.17 0.04 -0.01 0.02 -0.01 0.00 -0.00 0.00 4 6 0.01 0.01 -0.00 -0.03 0.00 0.03 -0.00 -0.00 -0.00 5 6 0.01 -0.01 -0.00 0.63 -0.30 -0.46 0.00 0.00 -0.00 6 8 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 7 8 -0.01 0.00 0.00 -0.39 0.20 0.28 -0.00 -0.00 0.00 8 1 -0.04 -0.04 0.01 0.11 -0.00 -0.01 0.00 -0.00 0.00 9 1 -0.18 -0.11 -0.04 0.04 -0.01 0.02 -0.00 -0.00 -0.00 10 6 0.05 -0.03 0.03 -0.01 0.00 -0.00 0.01 0.06 -0.05 11 7 0.03 0.04 0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 -0.57 -0.02 -0.25 0.00 -0.00 0.00 0.01 -0.01 -0.00 13 1 0.02 -0.39 -0.53 0.00 0.01 0.01 -0.01 0.00 0.00 14 1 0.06 -0.03 0.04 0.00 0.00 0.00 0.05 -0.03 -0.09 15 1 0.05 -0.08 -0.01 -0.00 0.01 -0.00 -0.15 -0.67 0.72 16 1 -0.08 0.01 0.00 0.05 0.05 0.03 -0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3037.7984 3143.8866 3163.8773 Red. masses -- 1.0848 1.0886 1.0913 Frc consts -- 5.8982 6.3395 6.4361 IR Inten -- 23.5240 14.5658 23.3886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.07 -0.05 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 -0.04 0.02 -0.07 -0.01 0.01 -0.01 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 0.00 -0.00 0.00 0.47 -0.24 0.82 0.10 -0.06 0.17 9 1 0.00 0.00 0.00 0.01 0.04 0.00 0.00 0.01 0.00 10 6 0.04 -0.03 -0.06 -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 0.01 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.50 0.45 0.73 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 0.00 -0.07 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 0.00 -0.01 -0.00 -0.01 -0.16 -0.13 0.04 0.77 0.59 40 41 42 A A A Frequencies -- 3240.7970 3474.8792 3561.9314 Red. masses -- 1.0986 1.0500 1.0927 Frc consts -- 6.7981 7.4703 8.1682 IR Inten -- 5.7949 0.5397 0.1144 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.02 -0.09 -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 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 1 -0.02 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 0.31 0.94 0.07 0.00 0.00 0.00 0.00 -0.00 0.00 10 6 -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 -0.02 -0.01 -0.05 -0.07 0.03 0.03 12 1 0.00 -0.00 -0.00 -0.32 0.32 0.61 0.25 -0.25 -0.53 13 1 -0.00 0.00 0.00 0.60 -0.19 0.12 0.71 -0.23 0.18 14 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 15 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 16 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 Molecular mass: 125.04768 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 453.651194 1776.685346 1832.658563 X 0.999668 -0.005000 0.025294 Y 0.003602 0.998479 0.055010 Z -0.025531 -0.054900 0.998165 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19093 0.04875 0.04726 Rotational constants (GHZ): 3.97826 1.01579 0.98477 Zero-point vibrational energy 329579.3 (Joules/Mol) 78.77134 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.99 173.66 239.65 311.91 410.28 (Kelvin) 456.27 613.39 668.15 815.21 961.87 1061.09 1113.30 1205.00 1255.48 1268.15 1283.31 1334.44 1377.24 1433.05 1466.61 1546.06 1563.58 1655.87 1677.32 1729.07 1757.91 1764.37 1829.06 1874.46 1935.38 2084.97 2182.55 2427.49 2460.74 2776.67 4227.64 4370.71 4523.35 4552.11 4662.78 4999.58 5124.82 Zero-point correction= 0.125530 (Hartree/Particle) Thermal correction to Energy= 0.133457 Thermal correction to Enthalpy= 0.134401 Thermal correction to Gibbs Free Energy= 0.092532 Sum of electronic and zero-point Energies= -437.831657 Sum of electronic and thermal Energies= -437.823731 Sum of electronic and thermal Enthalpies= -437.822787 Sum of electronic and thermal Free Energies= -437.864656 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 83.745 29.218 88.121 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.384 Rotational 0.889 2.981 28.781 Vibrational 81.968 23.257 18.955 Vibration 1 0.598 1.967 4.090 Vibration 2 0.609 1.932 3.089 Vibration 3 0.624 1.884 2.474 Vibration 4 0.646 1.815 1.986 Vibration 5 0.683 1.701 1.503 Vibration 6 0.704 1.641 1.325 Vibration 7 0.788 1.413 0.871 Vibration 8 0.822 1.329 0.753 Vibration 9 0.923 1.104 0.511 Q Log10(Q) Ln(Q) Total Bot 0.274404D-42 -42.561610 -98.001729 Total V=0 0.150726D+16 15.178189 34.949072 Vib (Bot) 0.114755D-55 -55.940230 -128.807140 Vib (Bot) 1 0.285272D+01 0.455259 1.048272 Vib (Bot) 2 0.169278D+01 0.228601 0.526374 Vib (Bot) 3 0.121122D+01 0.083221 0.191625 Vib (Bot) 4 0.913641D+00 -0.039224 -0.090318 Vib (Bot) 5 0.672385D+00 -0.172382 -0.396925 Vib (Bot) 6 0.593782D+00 -0.226373 -0.521242 Vib (Bot) 7 0.409869D+00 -0.387355 -0.891918 Vib (Bot) 8 0.364928D+00 -0.437793 -1.008056 Vib (Bot) 9 0.272543D+00 -0.564564 -1.299958 Vib (V=0) 0.630332D+02 1.799569 4.143661 Vib (V=0) 1 0.339620D+01 0.530994 1.222658 Vib (V=0) 2 0.226508D+01 0.355084 0.817611 Vib (V=0) 3 0.181036D+01 0.257765 0.593526 Vib (V=0) 4 0.154151D+01 0.187946 0.432761 Vib (V=0) 5 0.133791D+01 0.126428 0.291112 Vib (V=0) 6 0.127626D+01 0.105939 0.243933 Vib (V=0) 7 0.114652D+01 0.059383 0.136734 Vib (V=0) 8 0.111901D+01 0.048834 0.112444 Vib (V=0) 9 0.106946D+01 0.029163 0.067150 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.549626D+08 7.740067 17.822164 Rotational 0.435064D+06 5.638553 12.983247 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036967 -0.000003524 -0.000003377 2 6 0.000029220 0.000023650 0.000017494 3 6 -0.000021801 -0.000022179 0.000010406 4 6 0.000034862 -0.000009579 -0.000037321 5 6 0.000013957 0.000012036 0.000006105 6 8 -0.000013166 0.000004098 0.000008193 7 8 -0.000003941 0.000006390 0.000005107 8 1 -0.000007361 -0.000002438 0.000007068 9 1 0.000000127 0.000003096 -0.000005636 10 6 -0.000011944 0.000002490 -0.000008080 11 7 0.000008020 -0.000003555 0.000003661 12 1 -0.000003894 -0.000001307 0.000000528 13 1 0.000000094 0.000004621 -0.000004620 14 1 -0.000004509 -0.000007887 0.000000374 15 1 0.000006540 -0.000004749 -0.000003329 16 1 0.000010763 -0.000001163 0.000003427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037321 RMS 0.000013233 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024000 RMS 0.000005685 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 --- 0.00271 0.00326 0.00656 0.00810 0.00974 Eigenvalues --- 0.01473 0.02569 0.03328 0.03398 0.03897 Eigenvalues --- 0.04181 0.05258 0.05340 0.05567 0.08241 Eigenvalues --- 0.08650 0.09293 0.10849 0.11736 0.12870 Eigenvalues --- 0.13028 0.15528 0.15656 0.17451 0.18285 Eigenvalues --- 0.19879 0.21205 0.23093 0.26577 0.28056 Eigenvalues --- 0.29663 0.30353 0.31316 0.32756 0.34982 Eigenvalues --- 0.35373 0.37018 0.37414 0.44076 0.44569 Eigenvalues --- 0.50471 0.93950 Angle between quadratic step and forces= 70.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053347 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87182 -0.00000 0.00000 -0.00001 -0.00001 2.87181 R2 2.91914 0.00001 0.00000 0.00010 0.00009 2.91923 R3 2.80271 -0.00001 0.00000 -0.00005 -0.00005 2.80266 R4 2.05932 -0.00001 0.00000 -0.00002 -0.00002 2.05929 R5 2.54318 -0.00001 0.00000 -0.00004 -0.00004 2.54313 R6 2.81930 -0.00000 0.00000 -0.00002 -0.00002 2.81928 R7 2.88841 0.00001 0.00000 0.00008 0.00008 2.88849 R8 2.04933 -0.00000 0.00000 -0.00001 -0.00001 2.04932 R9 2.90714 -0.00002 0.00000 -0.00011 -0.00011 2.90703 R10 2.06248 -0.00001 0.00000 -0.00003 -0.00003 2.06244 R11 2.61283 0.00001 0.00000 0.00006 0.00006 2.61289 R12 2.25942 -0.00001 0.00000 -0.00001 -0.00001 2.25941 R13 2.76612 0.00000 0.00000 0.00001 0.00001 2.76613 R14 2.07823 -0.00000 0.00000 -0.00003 -0.00003 2.07820 R15 2.09267 0.00000 0.00000 0.00001 0.00001 2.09269 R16 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 R17 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A1 1.52487 -0.00000 0.00000 0.00001 0.00001 1.52488 A2 1.98182 -0.00000 0.00000 -0.00007 -0.00007 1.98175 A3 2.15238 0.00000 0.00000 0.00005 0.00005 2.15243 A4 1.57891 -0.00000 0.00000 -0.00001 -0.00001 1.57890 A5 2.18360 -0.00000 0.00000 -0.00008 -0.00008 2.18351 A6 1.94159 0.00000 0.00000 0.00006 0.00006 1.94166 A7 1.62033 0.00000 0.00000 0.00002 0.00002 1.62035 A8 2.29717 -0.00002 0.00000 -0.00027 -0.00027 2.29690 A9 2.36033 0.00002 0.00000 0.00019 0.00019 2.36052 A10 1.65177 0.00000 0.00000 0.00002 0.00002 1.65180 A11 2.33230 0.00000 0.00000 0.00005 0.00005 2.33234 A12 2.29620 -0.00001 0.00000 -0.00006 -0.00006 2.29613 A13 1.48614 -0.00001 0.00000 -0.00005 -0.00005 1.48609 A14 1.45677 0.00000 0.00000 -0.00000 -0.00000 1.45677 A15 2.18597 0.00000 0.00000 0.00003 0.00003 2.18600 A16 1.98851 -0.00001 0.00000 -0.00013 -0.00013 1.98838 A17 2.11781 0.00000 0.00000 0.00000 -0.00000 2.11781 A18 2.05884 0.00000 0.00000 0.00012 0.00012 2.05896 A19 1.65191 0.00000 0.00000 0.00003 0.00003 1.65194 A20 2.40669 -0.00000 0.00000 -0.00002 -0.00002 2.40668 A21 2.22442 0.00000 0.00000 -0.00001 -0.00001 2.22441 A22 1.59536 -0.00000 0.00000 -0.00001 -0.00001 1.59535 A23 1.93403 0.00000 0.00000 0.00007 0.00007 1.93410 A24 1.90625 0.00000 0.00000 0.00011 0.00011 1.90636 A25 1.88377 -0.00001 0.00000 -0.00018 -0.00018 1.88359 A26 1.88549 -0.00000 0.00000 0.00005 0.00005 1.88554 A27 2.00693 0.00000 0.00000 -0.00003 -0.00003 2.00689 A28 1.84365 0.00000 0.00000 -0.00001 -0.00001 1.84364 A29 1.91083 -0.00000 0.00000 0.00002 0.00002 1.91086 A30 1.91794 -0.00001 0.00000 -0.00005 -0.00005 1.91789 A31 1.85871 0.00000 0.00000 -0.00001 -0.00001 1.85871 D1 0.00882 -0.00000 0.00000 -0.00006 -0.00006 0.00876 D2 -3.03246 0.00000 0.00000 0.00051 0.00050 -3.03196 D3 1.56845 -0.00000 0.00000 -0.00007 -0.00007 1.56838 D4 -1.47283 -0.00000 0.00000 0.00050 0.00050 -1.47234 D5 -2.28125 0.00000 0.00000 0.00002 0.00002 -2.28123 D6 0.96065 0.00000 0.00000 0.00058 0.00058 0.96124 D7 -0.00778 0.00000 0.00000 0.00005 0.00005 -0.00773 D8 1.99591 -0.00001 0.00000 -0.00007 -0.00007 1.99585 D9 -2.19635 -0.00000 0.00000 0.00009 0.00009 -2.19627 D10 -1.98967 0.00001 0.00000 0.00012 0.00012 -1.98955 D11 0.01403 -0.00000 0.00000 -0.00000 -0.00000 0.01403 D12 2.10495 0.00000 0.00000 0.00015 0.00015 2.10510 D13 2.25743 0.00000 0.00000 0.00008 0.00008 2.25751 D14 -2.02205 -0.00000 0.00000 -0.00004 -0.00004 -2.02209 D15 0.06886 0.00000 0.00000 0.00011 0.00011 0.06897 D16 -1.53975 0.00000 0.00000 -0.00000 -0.00000 -1.53975 D17 -0.01551 0.00000 0.00000 0.00000 0.00000 -0.01551 D18 2.22438 -0.00000 0.00000 -0.00008 -0.00008 2.22430 D19 -0.00893 0.00000 0.00000 0.00006 0.00006 -0.00887 D20 -3.07274 0.00000 0.00000 -0.00001 -0.00001 -3.07276 D21 3.02614 -0.00001 0.00000 -0.00059 -0.00059 3.02556 D22 -0.03767 -0.00001 0.00000 -0.00066 -0.00066 -0.03833 D23 2.89340 -0.00000 0.00000 0.00065 0.00065 2.89405 D24 -1.31470 0.00000 0.00000 0.00083 0.00083 -1.31387 D25 0.68160 0.00000 0.00000 0.00077 0.00077 0.68237 D26 -0.10568 0.00000 0.00000 0.00149 0.00149 -0.10419 D27 1.96941 0.00001 0.00000 0.00166 0.00166 1.97107 D28 -2.31747 0.00001 0.00000 0.00161 0.00161 -2.31586 D29 0.00881 -0.00000 0.00000 -0.00006 -0.00006 0.00875 D30 -1.39867 0.00000 0.00000 -0.00005 -0.00005 -1.39873 D31 2.25659 -0.00000 0.00000 -0.00006 -0.00006 2.25653 D32 3.07516 0.00000 0.00000 0.00002 0.00002 3.07518 D33 1.66768 0.00000 0.00000 0.00003 0.00003 1.66771 D34 -0.96024 -0.00000 0.00000 0.00002 0.00002 -0.96023 D35 -0.01510 0.00000 0.00000 0.00000 0.00000 -0.01510 D36 3.10693 0.00000 0.00000 0.00009 0.00009 3.10702 D37 1.41125 -0.00001 0.00000 -0.00004 -0.00004 1.41122 D38 -1.74990 -0.00000 0.00000 0.00006 0.00006 -1.74985 D39 -2.22547 -0.00000 0.00000 -0.00006 -0.00006 -2.22553 D40 0.89656 0.00000 0.00000 0.00003 0.00003 0.89659 D41 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D42 -3.10944 -0.00000 0.00000 -0.00008 -0.00008 -3.10952 D43 -1.22416 0.00000 0.00000 -0.00084 -0.00084 -1.22499 D44 3.02337 0.00000 0.00000 -0.00081 -0.00081 3.02256 D45 2.97145 -0.00000 0.00000 -0.00104 -0.00104 2.97041 D46 0.93579 -0.00000 0.00000 -0.00102 -0.00102 0.93477 D47 0.91772 -0.00001 0.00000 -0.00104 -0.00104 0.91668 D48 -1.11794 -0.00000 0.00000 -0.00101 -0.00101 -1.11896 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002180 0.001800 NO RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-3.909190D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5197 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5448 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4831 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3458 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4919 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5285 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0845 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5383 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0914 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3827 -DE/DX = 0.0 ! ! R12 R(5,7) 1.1956 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4638 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0997 -DE/DX = 0.0 ! ! R15 R(10,15) 1.1074 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0189 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0178 -DE/DX = 0.0 ! ! A1 A(2,1,4) 87.3691 -DE/DX = 0.0 ! ! A2 A(2,1,6) 113.5459 -DE/DX = 0.0 ! ! A3 A(2,1,16) 123.3252 -DE/DX = 0.0 ! ! A4 A(4,1,6) 90.4642 -DE/DX = 0.0 ! ! A5 A(4,1,16) 125.1061 -DE/DX = 0.0 ! ! A6 A(6,1,16) 111.2488 -DE/DX = 0.0 ! ! A7 A(1,2,3) 92.8394 -DE/DX = 0.0 ! ! A8 A(1,2,10) 131.6029 -DE/DX = 0.0 ! ! A9 A(3,2,10) 135.2479 -DE/DX = 0.0 ! ! A10 A(2,3,4) 94.6409 -DE/DX = 0.0 ! ! A11 A(2,3,9) 133.6334 -DE/DX = 0.0 ! ! A12 A(4,3,9) 131.5588 -DE/DX = 0.0 ! ! A13 A(1,4,3) 85.1465 -DE/DX = 0.0 ! ! A14 A(1,4,5) 83.4669 -DE/DX = 0.0 ! ! A15 A(1,4,8) 125.2484 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.9258 -DE/DX = 0.0 ! ! A17 A(3,4,8) 121.3415 -DE/DX = 0.0 ! ! A18 A(5,4,8) 117.9695 -DE/DX = 0.0 ! ! A19 A(4,5,6) 94.6492 -DE/DX = 0.0 ! ! A20 A(4,5,7) 137.8924 -DE/DX = 0.0 ! ! A21 A(6,5,7) 127.4493 -DE/DX = 0.0 ! ! A22 A(1,6,5) 91.4068 -DE/DX = 0.0 ! ! A23 A(2,10,11) 110.8158 -DE/DX = 0.0 ! ! A24 A(2,10,14) 109.2261 -DE/DX = 0.0 ! ! A25 A(2,10,15) 107.9217 -DE/DX = 0.0 ! ! A26 A(11,10,14) 108.0334 -DE/DX = 0.0 ! ! A27 A(11,10,15) 114.9866 -DE/DX = 0.0 ! ! A28 A(14,10,15) 105.6329 -DE/DX = 0.0 ! ! A29 A(10,11,12) 109.484 -DE/DX = 0.0 ! ! A30 A(10,11,13) 109.8867 -DE/DX = 0.0 ! ! A31 A(12,11,13) 106.496 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.5019 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -173.7183 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 89.8615 -DE/DX = 0.0 ! ! D4 D(6,1,2,10) -84.3587 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -130.705 -DE/DX = 0.0 ! ! D6 D(16,1,2,10) 55.0748 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.4429 -DE/DX = 0.0 ! ! D8 D(2,1,4,5) 114.3537 -DE/DX = 0.0 ! ! D9 D(2,1,4,8) -125.8369 -DE/DX = 0.0 ! ! D10 D(6,1,4,3) -113.9928 -DE/DX = 0.0 ! ! D11 D(6,1,4,5) 0.8038 -DE/DX = 0.0 ! ! D12 D(6,1,4,8) 120.6132 -DE/DX = 0.0 ! ! D13 D(16,1,4,3) 129.3459 -DE/DX = 0.0 ! ! D14 D(16,1,4,5) -115.8575 -DE/DX = 0.0 ! ! D15 D(16,1,4,8) 3.9519 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) -88.2212 -DE/DX = 0.0 ! ! D17 D(4,1,6,5) -0.8888 -DE/DX = 0.0 ! ! D18 D(16,1,6,5) 127.4428 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -0.5084 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) -176.0559 -DE/DX = 0.0 ! ! D21 D(10,2,3,4) 173.3516 -DE/DX = 0.0 ! ! D22 D(10,2,3,9) -2.196 -DE/DX = 0.0 ! ! D23 D(1,2,10,11) 165.8169 -DE/DX = 0.0 ! ! D24 D(1,2,10,14) -75.2794 -DE/DX = 0.0 ! ! D25 D(1,2,10,15) 39.0972 -DE/DX = 0.0 ! ! D26 D(3,2,10,11) -5.9695 -DE/DX = 0.0 ! ! D27 D(3,2,10,14) 112.9342 -DE/DX = 0.0 ! ! D28 D(3,2,10,15) -132.6893 -DE/DX = 0.0 ! ! D29 D(2,3,4,1) 0.5013 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -80.1411 -DE/DX = 0.0 ! ! D31 D(2,3,4,8) 129.2894 -DE/DX = 0.0 ! ! D32 D(9,3,4,1) 176.1949 -DE/DX = 0.0 ! ! D33 D(9,3,4,5) 95.5525 -DE/DX = 0.0 ! ! D34 D(9,3,4,8) -55.017 -DE/DX = 0.0 ! ! D35 D(1,4,5,6) -0.865 -DE/DX = 0.0 ! ! D36 D(1,4,5,7) 178.0192 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 80.8569 -DE/DX = 0.0 ! ! D38 D(3,4,5,7) -100.2589 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) -127.5135 -DE/DX = 0.0 ! ! D40 D(8,4,5,7) 51.3708 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 0.8954 -DE/DX = 0.0 ! ! D42 D(7,5,6,1) -178.1622 -DE/DX = 0.0 ! ! D43 D(2,10,11,12) -70.187 -DE/DX = 0.0 ! ! D44 D(2,10,11,13) 173.1797 -DE/DX = 0.0 ! ! D45 D(14,10,11,12) 170.1917 -DE/DX = 0.0 ! ! D46 D(14,10,11,13) 53.5584 -DE/DX = 0.0 ! ! D47 D(15,10,11,12) 52.5219 -DE/DX = 0.0 ! ! D48 D(15,10,11,13) -64.1115 -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 0.163098D+01 0.414553D+01 0.138280D+02 x -0.882574D+00 -0.224328D+01 -0.748277D+01 y 0.106055D+01 0.269564D+01 0.899170D+01 z 0.869705D+00 0.221057D+01 0.737367D+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 0.674444D+02 0.999422D+01 0.111201D+02 aniso 0.300104D+02 0.444708D+01 0.494805D+01 xx 0.750484D+02 0.111210D+02 0.123738D+02 yx -0.767395D+01 -0.113716D+01 -0.126526D+01 yy 0.559657D+02 0.829327D+01 0.922751D+01 zx -0.962062D+01 -0.142563D+01 -0.158623D+01 zy 0.681661D+01 0.101012D+01 0.112391D+01 zz 0.713190D+02 0.105684D+02 0.117589D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02653956 0.08504869 0.03152366 6 1.61032122 -1.65297600 1.68023853 6 3.74972130 -1.10979495 0.41704227 6 2.47214057 0.69549903 -1.44080201 6 1.09549046 -0.64005497 -3.62543311 8 -1.04395826 -1.18278434 -2.22719131 8 1.47579633 -1.12520813 -5.79913277 1 3.21591369 2.58902730 -1.78014959 1 5.67646928 -1.79744655 0.53766337 6 0.89641245 -3.45751711 3.72533165 7 2.99959411 -5.15375772 4.31763836 1 3.27103511 -6.37532783 2.85438302 1 2.56176363 -6.22800507 5.85188887 1 0.42631946 -2.39064601 5.44575009 1 -0.87521162 -4.41265335 3.15231563 1 -1.27943445 1.48456302 0.79084797 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.163098D+01 0.414553D+01 0.138280D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.163098D+01 0.414553D+01 0.138280D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.674444D+02 0.999422D+01 0.111201D+02 aniso 0.300104D+02 0.444708D+01 0.494805D+01 xx 0.633713D+02 0.939065D+01 0.104485D+02 yx -0.123930D+01 -0.183645D+00 -0.204333D+00 yy 0.573628D+02 0.850028D+01 0.945784D+01 zx -0.510827D+01 -0.756967D+00 -0.842240D+00 zy -0.106435D+02 -0.157721D+01 -0.175488D+01 zz 0.815991D+02 0.120917D+02 0.134539D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-48\Freq\RB3LYP\6-31G(d)\C6H7N1O2\AVANAARTSEN\09-Apr -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C6H7O2N\\0,1\C,0.0126636417,0.0466646974,-0.0127701359\C,0.00 75111412,0.1402404614,1.5040395478\C,1.3511046776,0.1735636752,1.57331 08376\C,1.5554004612,0.0709934488,0.0620239303\C,1.4294229239,-1.35976 4816,-0.4890810872\O,0.0471924826,-1.3464517699,-0.520414663\O,2.15576 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THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 12 minutes 34.5 seconds. Elapsed time: 0 days 0 hours 12 minutes 33.9 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 9 14:47:21 2019.