Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385254/Gau-431903.inp" -scrdir="/scratch/webmo-1704971/385254/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 431904. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------- C7H13O2N ethyl (E)-3-(dimethylamino)acrylate Cs ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0.2814 1.51407 0. H -0.66257 2.05907 0. H 0.85297 1.7774 0.88998 H 0.85297 1.7774 -0.88998 O 1.29904 -0.75 0. C 1.29904 -2.25 0. C 2.63272 -3.02 0. C 2.63272 -4.329 0. N 3.94908 -5.089 0. C 3.94908 -6.609 0. H 2.92141 -6.97233 0. H 4.46291 -6.97233 -0.88998 H 4.46291 -6.97233 0.88998 C 5.26543 -4.329 0. H 6.09392 -5.03732 0. H 5.32317 -3.70234 -0.88998 H 5.32317 -3.70234 0.88998 H 1.68875 -4.874 0. H 3.57668 -2.475 0. O 0.19486 -2.8875 0. H -0.57157 -0.26332 -0.88998 H -0.57157 -0.26332 0.88998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.5 estimate D2E/DX2 ! ! R3 R(1,22) 1.09 estimate D2E/DX2 ! ! R4 R(1,23) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.5 estimate D2E/DX2 ! ! R9 R(7,8) 1.54 estimate D2E/DX2 ! ! R10 R(7,21) 1.275 estimate D2E/DX2 ! ! R11 R(8,9) 1.309 estimate D2E/DX2 ! ! R12 R(8,20) 1.09 estimate D2E/DX2 ! ! R13 R(9,10) 1.52 estimate D2E/DX2 ! ! R14 R(9,19) 1.09 estimate D2E/DX2 ! ! R15 R(10,11) 1.52 estimate D2E/DX2 ! ! R16 R(10,15) 1.52 estimate D2E/DX2 ! ! R17 R(11,12) 1.09 estimate D2E/DX2 ! ! R18 R(11,13) 1.09 estimate D2E/DX2 ! ! R19 R(11,14) 1.09 estimate D2E/DX2 ! ! R20 R(15,16) 1.09 estimate D2E/DX2 ! ! R21 R(15,17) 1.09 estimate D2E/DX2 ! ! R22 R(15,18) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,23) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,22) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,23) 109.4712 estimate D2E/DX2 ! ! A6 A(22,1,23) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,7,21) 120.0 estimate D2E/DX2 ! ! A16 A(8,7,21) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A18 A(7,8,20) 120.0 estimate D2E/DX2 ! ! A19 A(9,8,20) 120.0 estimate D2E/DX2 ! ! A20 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A21 A(8,9,19) 120.0 estimate D2E/DX2 ! ! A22 A(10,9,19) 120.0 estimate D2E/DX2 ! ! A23 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A24 A(9,10,15) 120.0 estimate D2E/DX2 ! ! A25 A(11,10,15) 120.0 estimate D2E/DX2 ! ! A26 A(10,11,12) 109.4712 estimate D2E/DX2 ! ! A27 A(10,11,13) 109.4712 estimate D2E/DX2 ! ! A28 A(10,11,14) 109.4712 estimate D2E/DX2 ! ! A29 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A30 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A31 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A32 A(10,15,16) 109.4712 estimate D2E/DX2 ! ! A33 A(10,15,17) 109.4712 estimate D2E/DX2 ! ! A34 A(10,15,18) 109.4712 estimate D2E/DX2 ! ! A35 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! A36 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A37 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(22,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(22,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(23,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(23,1,2,5) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(22,1,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(23,1,6,7) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(1,6,7,21) 0.0 estimate D2E/DX2 ! ! D15 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D16 D(6,7,8,20) 0.0 estimate D2E/DX2 ! ! D17 D(21,7,8,9) 0.0 estimate D2E/DX2 ! ! D18 D(21,7,8,20) 180.0 estimate D2E/DX2 ! ! D19 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D20 D(7,8,9,19) 0.0 estimate D2E/DX2 ! ! D21 D(20,8,9,10) 0.0 estimate D2E/DX2 ! ! D22 D(20,8,9,19) 180.0 estimate D2E/DX2 ! ! D23 D(8,9,10,11) 180.0 estimate D2E/DX2 ! ! D24 D(8,9,10,15) 0.0 estimate D2E/DX2 ! ! D25 D(19,9,10,11) 0.0 estimate D2E/DX2 ! ! D26 D(19,9,10,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D28 D(9,10,11,13) 120.0 estimate D2E/DX2 ! ! D29 D(9,10,11,14) -120.0 estimate D2E/DX2 ! ! D30 D(15,10,11,12) 180.0 estimate D2E/DX2 ! ! D31 D(15,10,11,13) -60.0 estimate D2E/DX2 ! ! D32 D(15,10,11,14) 60.0 estimate D2E/DX2 ! ! D33 D(9,10,15,16) 180.0 estimate D2E/DX2 ! ! D34 D(9,10,15,17) -60.0 estimate D2E/DX2 ! ! D35 D(9,10,15,18) 60.0 estimate D2E/DX2 ! ! D36 D(11,10,15,16) 0.0 estimate D2E/DX2 ! ! D37 D(11,10,15,17) 120.0 estimate D2E/DX2 ! ! D38 D(11,10,15,18) -120.0 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= 107 maximum allowed number of steps= 138. 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 0.281403 1.514071 0.000000 3 1 0 -0.662565 2.059071 0.000000 4 1 0 0.852974 1.777395 0.889981 5 1 0 0.852974 1.777395 -0.889981 6 8 0 1.299038 -0.750000 0.000000 7 6 0 1.299038 -2.250000 0.000000 8 6 0 2.632717 -3.020000 0.000000 9 6 0 2.632717 -4.329000 0.000000 10 7 0 3.949075 -5.089000 0.000000 11 6 0 3.949075 -6.609000 0.000000 12 1 0 2.921414 -6.972333 0.000000 13 1 0 4.462906 -6.972333 -0.889981 14 1 0 4.462906 -6.972333 0.889981 15 6 0 5.265434 -4.329000 0.000000 16 1 0 6.093921 -5.037315 0.000000 17 1 0 5.323174 -3.702343 -0.889981 18 1 0 5.323174 -3.702343 0.889981 19 1 0 1.688749 -4.874000 0.000000 20 1 0 3.576684 -2.475000 0.000000 21 8 0 0.194855 -2.887500 0.000000 22 1 0 -0.571572 -0.263324 -0.889981 23 1 0 -0.571572 -0.263324 0.889981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163045 1.090000 0.000000 4 H 2.163045 1.090000 1.779962 0.000000 5 H 2.163045 1.090000 1.779962 1.779962 0.000000 6 O 1.500000 2.482257 3.426188 2.716388 2.716388 7 C 2.598076 3.899207 4.734552 4.148608 4.148608 8 C 4.006445 5.107492 6.054407 5.193703 5.193703 9 C 5.066699 6.298425 7.187930 6.422430 6.422430 10 N 6.441515 7.553302 8.506594 7.584543 7.584543 11 C 7.698966 8.912693 9.818487 8.983848 8.983848 12 H 7.559635 8.887559 9.716541 9.034835 9.034835 13 H 8.326045 9.502425 10.422513 9.631075 9.465165 14 H 8.326045 9.502425 10.422513 9.465165 9.631075 15 C 6.816527 7.679977 8.714851 7.586167 7.586167 16 H 7.906353 8.758198 9.798408 8.642908 8.642908 17 H 6.544890 7.309069 8.355539 7.292358 7.071790 18 H 6.544890 7.309069 8.355539 7.071790 7.292358 19 H 5.158270 6.541259 7.320939 6.762517 6.762517 20 H 4.349516 5.174124 6.207176 5.127721 5.127721 21 O 2.894067 4.402422 5.020332 4.794417 4.794417 22 H 1.090000 2.163045 2.488748 3.059760 2.488748 23 H 1.090000 2.163045 2.488748 2.488748 3.059760 6 7 8 9 10 6 O 0.000000 7 C 1.500000 0.000000 8 C 2.632793 1.540000 0.000000 9 C 3.819416 2.470008 1.309000 0.000000 10 N 5.084252 3.883635 2.452256 1.519999 0.000000 11 C 6.430441 5.101331 3.822789 2.632717 1.520000 12 H 6.430360 4.993249 3.962863 2.659052 2.145467 13 H 7.037013 5.753482 4.445514 3.335996 2.145468 14 H 7.037013 5.753482 4.445514 3.335996 2.145468 15 C 5.342428 4.478229 2.940184 2.632717 1.520000 16 H 6.432105 5.546172 4.006182 3.532937 2.145469 17 H 5.069720 4.369787 2.914827 2.902296 2.145468 18 H 5.069720 4.369787 2.914827 2.902296 2.145468 19 H 4.142373 2.652782 2.080479 1.090000 2.270528 20 H 2.857148 2.288732 1.089999 2.080478 2.640392 21 O 2.405853 1.275001 2.441460 2.832153 4.352100 22 H 2.127934 2.870214 4.319583 5.252548 6.671991 23 H 2.127934 2.870214 4.319583 5.252548 6.671991 11 12 13 14 15 11 C 0.000000 12 H 1.089999 0.000000 13 H 1.090000 1.779962 0.000000 14 H 1.090000 1.779962 1.779962 0.000000 15 C 2.632717 3.532936 2.902297 2.902297 0.000000 16 H 2.659052 3.716059 2.682642 2.682642 1.090000 17 H 3.335996 4.153715 3.381257 3.821146 1.090000 18 H 3.335996 4.153715 3.821146 3.381257 1.090000 19 H 2.849438 2.433611 3.590406 3.590406 3.617969 20 H 4.150739 4.544819 4.669417 4.669417 2.507826 21 O 5.286183 4.911210 5.974461 5.974461 5.271498 22 H 7.841933 7.616024 8.387894 8.574674 7.168851 23 H 7.841933 7.616024 8.574674 8.387894 7.168851 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779962 0.000000 19 H 4.408198 3.920955 3.920955 0.000000 20 H 3.591927 2.312718 2.312718 3.052786 0.000000 21 O 6.278589 5.268367 5.268367 2.485538 3.406894 22 H 8.246930 6.824579 7.052882 5.211473 4.784517 23 H 8.246930 7.052882 6.824579 5.211473 4.784517 21 22 23 21 O 0.000000 22 H 2.875026 0.000000 23 H 2.875026 1.779962 0.000000 Stoichiometry C7H13NO2 Framework group CS[SG(C7H5NO2),X(H8)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.175771 2.749761 0.000000 2 6 0 -1.894368 4.263832 0.000000 3 1 0 -2.838336 4.808832 0.000000 4 1 0 -1.322797 4.527156 0.889981 5 1 0 -1.322797 4.527156 -0.889981 6 8 0 -0.876733 1.999761 0.000000 7 6 0 -0.876733 0.499761 0.000000 8 6 0 0.456946 -0.270239 0.000000 9 6 0 0.456946 -1.579239 0.000000 10 7 0 1.773304 -2.339239 0.000000 11 6 0 1.773304 -3.859239 0.000000 12 1 0 0.745643 -4.222572 0.000000 13 1 0 2.287135 -4.222572 -0.889981 14 1 0 2.287135 -4.222572 0.889981 15 6 0 3.089663 -1.579239 0.000000 16 1 0 3.918150 -2.287554 0.000000 17 1 0 3.147403 -0.952582 -0.889981 18 1 0 3.147403 -0.952582 0.889981 19 1 0 -0.487022 -2.124239 0.000000 20 1 0 1.400913 0.274761 0.000000 21 8 0 -1.980916 -0.137739 0.000000 22 1 0 -2.747343 2.486437 -0.889981 23 1 0 -2.747343 2.486437 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6919864 0.4313032 0.3899944 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 259 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 109 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 501.9574562576 Hartrees. NAtoms= 23 NActive= 23 NUniq= 19 SFac= 1.47D+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= 348 RedAO= T EigKep= 4.82D-06 NBF= 239 109 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 239 109 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -479.866950340 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14867 -19.10294 -14.35124 -10.31139 -10.22939 Alpha occ. eigenvalues -- -10.22274 -10.21676 -10.21605 -10.17857 -10.16536 Alpha occ. eigenvalues -- -1.03428 -0.97359 -0.91206 -0.78774 -0.75621 Alpha occ. eigenvalues -- -0.73008 -0.67044 -0.62833 -0.58451 -0.54272 Alpha occ. eigenvalues -- -0.51537 -0.47977 -0.47030 -0.46489 -0.45888 Alpha occ. eigenvalues -- -0.43841 -0.42400 -0.41176 -0.40482 -0.39924 Alpha occ. eigenvalues -- -0.39886 -0.39122 -0.37928 -0.36227 -0.33485 Alpha occ. eigenvalues -- -0.31515 -0.28483 -0.26627 -0.21721 Alpha virt. eigenvalues -- -0.04256 -0.00587 0.01235 0.01513 0.02881 Alpha virt. eigenvalues -- 0.03327 0.03489 0.03849 0.04466 0.04847 Alpha virt. eigenvalues -- 0.05210 0.05297 0.06724 0.07770 0.07896 Alpha virt. eigenvalues -- 0.08077 0.08282 0.09549 0.09935 0.09976 Alpha virt. eigenvalues -- 0.10594 0.11104 0.11668 0.12042 0.13531 Alpha virt. eigenvalues -- 0.14000 0.14993 0.15713 0.16156 0.16629 Alpha virt. eigenvalues -- 0.17536 0.17938 0.18148 0.18905 0.19567 Alpha virt. eigenvalues -- 0.19970 0.20945 0.21287 0.21635 0.21901 Alpha virt. eigenvalues -- 0.22659 0.23115 0.23375 0.23443 0.24480 Alpha virt. eigenvalues -- 0.24993 0.25317 0.26507 0.26959 0.28147 Alpha virt. eigenvalues -- 0.29178 0.29322 0.29994 0.30784 0.31149 Alpha virt. eigenvalues -- 0.31206 0.33765 0.35001 0.36410 0.37204 Alpha virt. eigenvalues -- 0.38439 0.40075 0.40462 0.41060 0.42111 Alpha virt. eigenvalues -- 0.42290 0.44788 0.45669 0.47063 0.49077 Alpha virt. eigenvalues -- 0.49637 0.49999 0.51459 0.52055 0.52202 Alpha virt. eigenvalues -- 0.54602 0.55305 0.56412 0.56430 0.56878 Alpha virt. eigenvalues -- 0.57977 0.59181 0.59826 0.61221 0.61508 Alpha virt. eigenvalues -- 0.62552 0.62752 0.64336 0.64455 0.64909 Alpha virt. eigenvalues -- 0.65793 0.66699 0.68243 0.69083 0.69817 Alpha virt. eigenvalues -- 0.70542 0.72139 0.72542 0.73290 0.75093 Alpha virt. eigenvalues -- 0.75776 0.76131 0.77071 0.81983 0.82236 Alpha virt. eigenvalues -- 0.82620 0.84050 0.86469 0.89185 0.89668 Alpha virt. eigenvalues -- 0.89985 0.92359 0.93228 0.94981 0.95416 Alpha virt. eigenvalues -- 0.98503 1.00133 1.01020 1.01748 1.06758 Alpha virt. eigenvalues -- 1.06776 1.07588 1.08458 1.10016 1.11321 Alpha virt. eigenvalues -- 1.12629 1.13834 1.14646 1.14885 1.18387 Alpha virt. eigenvalues -- 1.18667 1.18716 1.22320 1.23131 1.23508 Alpha virt. eigenvalues -- 1.24196 1.24831 1.26963 1.27847 1.30274 Alpha virt. eigenvalues -- 1.31210 1.32791 1.37534 1.38747 1.40271 Alpha virt. eigenvalues -- 1.41205 1.42696 1.43633 1.45159 1.45973 Alpha virt. eigenvalues -- 1.47436 1.50705 1.52257 1.54899 1.54973 Alpha virt. eigenvalues -- 1.56736 1.62226 1.67798 1.68898 1.71298 Alpha virt. eigenvalues -- 1.71781 1.72450 1.74517 1.74592 1.75456 Alpha virt. eigenvalues -- 1.75786 1.80533 1.80934 1.81755 1.85372 Alpha virt. eigenvalues -- 1.86418 1.89465 1.89667 1.91697 1.97383 Alpha virt. eigenvalues -- 1.99981 2.00862 2.04258 2.12536 2.12971 Alpha virt. eigenvalues -- 2.15152 2.16255 2.16282 2.18446 2.19451 Alpha virt. eigenvalues -- 2.20699 2.21194 2.23659 2.28989 2.30773 Alpha virt. eigenvalues -- 2.32539 2.33279 2.34631 2.34969 2.36166 Alpha virt. eigenvalues -- 2.38213 2.39147 2.41370 2.43385 2.44905 Alpha virt. eigenvalues -- 2.45975 2.47751 2.54023 2.55960 2.59863 Alpha virt. eigenvalues -- 2.62111 2.65564 2.67264 2.67801 2.69246 Alpha virt. eigenvalues -- 2.73489 2.75285 2.76738 2.77668 2.79762 Alpha virt. eigenvalues -- 2.82130 2.82270 2.86461 2.87883 2.91451 Alpha virt. eigenvalues -- 2.91680 2.99886 3.06395 3.09859 3.12966 Alpha virt. eigenvalues -- 3.14597 3.17290 3.17846 3.18940 3.21602 Alpha virt. eigenvalues -- 3.24083 3.24130 3.26717 3.26958 3.27682 Alpha virt. eigenvalues -- 3.30677 3.34060 3.34923 3.35881 3.36817 Alpha virt. eigenvalues -- 3.40315 3.41574 3.43009 3.43950 3.48592 Alpha virt. eigenvalues -- 3.49037 3.49238 3.52762 3.53482 3.54991 Alpha virt. eigenvalues -- 3.57552 3.58894 3.60470 3.66136 3.67257 Alpha virt. eigenvalues -- 3.70208 3.70503 3.73169 3.74720 3.76300 Alpha virt. eigenvalues -- 3.84390 3.89493 3.93639 3.97691 4.03344 Alpha virt. eigenvalues -- 4.06628 4.18666 4.19950 4.20122 4.20932 Alpha virt. eigenvalues -- 4.23153 4.24077 4.25182 4.34786 4.41801 Alpha virt. eigenvalues -- 4.69754 4.82512 5.00299 5.01502 5.06871 Alpha virt. eigenvalues -- 5.09629 5.16463 5.17759 5.22548 5.30831 Alpha virt. eigenvalues -- 5.58236 5.61331 5.68783 5.91352 6.77290 Alpha virt. eigenvalues -- 6.87470 6.94661 6.97285 7.01665 7.08165 Alpha virt. eigenvalues -- 7.21212 7.27345 7.43945 7.49264 23.74423 Alpha virt. eigenvalues -- 23.86619 23.89925 23.95170 24.00408 24.02354 Alpha virt. eigenvalues -- 24.20506 35.51685 49.98692 49.99856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.170404 0.087633 -0.041488 -0.031402 -0.031402 0.148393 2 C 0.087633 5.214749 0.404146 0.413998 0.413998 -0.041201 3 H -0.041488 0.404146 0.559575 -0.027542 -0.027542 0.009020 4 H -0.031402 0.413998 -0.027542 0.560185 -0.030852 -0.000965 5 H -0.031402 0.413998 -0.027542 -0.030852 0.560185 -0.000965 6 O 0.148393 -0.041201 0.009020 -0.000965 -0.000965 8.319402 7 C 0.067115 0.045815 0.003848 -0.004810 -0.004810 0.269951 8 C -0.340045 0.004379 0.001571 0.000247 0.000247 -0.163762 9 C 0.006189 0.004152 -0.000015 -0.000418 -0.000418 0.022682 10 N 0.000164 -0.000092 -0.000000 -0.000000 -0.000000 0.000324 11 C 0.000844 -0.000104 -0.000000 -0.000001 -0.000001 0.000647 12 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000001 13 H -0.000002 0.000000 0.000000 0.000000 -0.000000 -0.000002 14 H -0.000002 0.000000 0.000000 -0.000000 0.000000 -0.000002 15 C -0.003811 0.000448 0.000002 -0.000003 -0.000003 -0.000582 16 H 0.000017 -0.000001 -0.000000 0.000000 0.000000 0.000010 17 H -0.000002 0.000015 -0.000000 0.000000 -0.000000 -0.000043 18 H -0.000002 0.000015 -0.000000 -0.000000 0.000000 -0.000043 19 H 0.001414 -0.000042 -0.000000 0.000000 0.000000 0.000757 20 H 0.005168 -0.000082 -0.000000 -0.000004 -0.000004 0.007422 21 O -0.055512 0.006855 0.000283 -0.000121 -0.000121 -0.060169 22 H 0.433011 -0.041082 -0.003327 0.007189 -0.008015 -0.031870 23 H 0.433011 -0.041082 -0.003327 -0.008015 0.007189 -0.031870 7 8 9 10 11 12 1 C 0.067115 -0.340045 0.006189 0.000164 0.000844 -0.000001 2 C 0.045815 0.004379 0.004152 -0.000092 -0.000104 -0.000000 3 H 0.003848 0.001571 -0.000015 -0.000000 -0.000000 0.000000 4 H -0.004810 0.000247 -0.000418 -0.000000 -0.000001 -0.000000 5 H -0.004810 0.000247 -0.000418 -0.000000 -0.000001 -0.000000 6 O 0.269951 -0.163762 0.022682 0.000324 0.000647 -0.000001 7 C 7.191995 -2.477280 0.417573 0.002993 0.050126 0.000949 8 C -2.477280 8.657411 -0.183810 -0.149528 -0.070025 0.005459 9 C 0.417573 -0.183810 5.381734 0.359170 -0.106113 0.011399 10 N 0.002993 -0.149528 0.359170 6.650572 0.293702 -0.044750 11 C 0.050126 -0.070025 -0.106113 0.293702 4.890492 0.401021 12 H 0.000949 0.005459 0.011399 -0.044750 0.401021 0.548772 13 H -0.001047 0.003995 -0.010723 -0.047505 0.416734 -0.025044 14 H -0.001047 0.003995 -0.010723 -0.047505 0.416734 -0.025044 15 C -0.137159 0.165698 -0.153384 0.298445 -0.046303 -0.000306 16 H 0.003830 -0.003579 0.010278 -0.029468 0.007051 0.000403 17 H -0.002048 0.021852 -0.015144 -0.051592 -0.000728 -0.000324 18 H -0.002048 0.021852 -0.015144 -0.051592 -0.000728 -0.000324 19 H 0.015742 -0.012064 0.370699 -0.050202 -0.004005 0.005135 20 H 0.063551 0.340570 -0.080229 -0.012849 0.001491 0.000084 21 O 0.486855 -0.103944 0.008006 0.004022 0.004188 -0.000104 22 H -0.020988 0.013616 -0.003318 -0.000013 -0.000021 0.000000 23 H -0.020988 0.013616 -0.003318 -0.000013 -0.000021 0.000000 13 14 15 16 17 18 1 C -0.000002 -0.000002 -0.003811 0.000017 -0.000002 -0.000002 2 C 0.000000 0.000000 0.000448 -0.000001 0.000015 0.000015 3 H 0.000000 0.000000 0.000002 -0.000000 -0.000000 -0.000000 4 H 0.000000 -0.000000 -0.000003 0.000000 0.000000 -0.000000 5 H -0.000000 0.000000 -0.000003 0.000000 -0.000000 0.000000 6 O -0.000002 -0.000002 -0.000582 0.000010 -0.000043 -0.000043 7 C -0.001047 -0.001047 -0.137159 0.003830 -0.002048 -0.002048 8 C 0.003995 0.003995 0.165698 -0.003579 0.021852 0.021852 9 C -0.010723 -0.010723 -0.153384 0.010278 -0.015144 -0.015144 10 N -0.047505 -0.047505 0.298445 -0.029468 -0.051592 -0.051592 11 C 0.416734 0.416734 -0.046303 0.007051 -0.000728 -0.000728 12 H -0.025044 -0.025044 -0.000306 0.000403 -0.000324 -0.000324 13 H 0.586805 -0.055330 0.002130 0.000612 0.003102 -0.001496 14 H -0.055330 0.586805 0.002130 0.000612 -0.001496 0.003102 15 C 0.002130 0.002130 4.922339 0.385246 0.416641 0.416641 16 H 0.000612 0.000612 0.385246 0.544870 -0.023935 -0.023935 17 H 0.003102 -0.001496 0.416641 -0.023935 0.574889 -0.050408 18 H -0.001496 0.003102 0.416641 -0.023935 -0.050408 0.574889 19 H -0.000011 -0.000011 0.004649 -0.000047 -0.000162 -0.000162 20 H 0.000004 0.000004 -0.002629 0.000353 -0.001576 -0.001576 21 O -0.000007 -0.000007 -0.001942 0.000005 -0.000042 -0.000042 22 H 0.000000 -0.000000 0.000019 0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 0.000019 0.000000 -0.000000 0.000000 19 20 21 22 23 1 C 0.001414 0.005168 -0.055512 0.433011 0.433011 2 C -0.000042 -0.000082 0.006855 -0.041082 -0.041082 3 H -0.000000 -0.000000 0.000283 -0.003327 -0.003327 4 H 0.000000 -0.000004 -0.000121 0.007189 -0.008015 5 H 0.000000 -0.000004 -0.000121 -0.008015 0.007189 6 O 0.000757 0.007422 -0.060169 -0.031870 -0.031870 7 C 0.015742 0.063551 0.486855 -0.020988 -0.020988 8 C -0.012064 0.340570 -0.103944 0.013616 0.013616 9 C 0.370699 -0.080229 0.008006 -0.003318 -0.003318 10 N -0.050202 -0.012849 0.004022 -0.000013 -0.000013 11 C -0.004005 0.001491 0.004188 -0.000021 -0.000021 12 H 0.005135 0.000084 -0.000104 0.000000 0.000000 13 H -0.000011 0.000004 -0.000007 0.000000 -0.000000 14 H -0.000011 0.000004 -0.000007 -0.000000 0.000000 15 C 0.004649 -0.002629 -0.001942 0.000019 0.000019 16 H -0.000047 0.000353 0.000005 0.000000 0.000000 17 H -0.000162 -0.001576 -0.000042 0.000000 -0.000000 18 H -0.000162 -0.001576 -0.000042 -0.000000 0.000000 19 H 0.514044 0.007402 0.008150 0.000007 0.000007 20 H 0.007402 0.581051 0.003557 0.000015 0.000015 21 O 0.008150 0.003557 8.189261 0.000764 0.000764 22 H 0.000007 0.000015 0.000764 0.572595 -0.043879 23 H 0.000007 0.000015 0.000764 -0.043879 0.572595 Mulliken charges: 1 1 C 0.150306 2 C -0.472518 3 H 0.124795 4 H 0.122514 5 H 0.122514 6 O -0.447133 7 C 0.051880 8 C 0.249529 9 C -0.009125 10 N -0.124284 11 C -0.254980 12 H 0.122679 13 H 0.127784 14 H 0.127784 15 C -0.268285 16 H 0.127680 17 H 0.131002 18 H 0.131002 19 H 0.138699 20 H 0.088264 21 O -0.490700 22 H 0.125297 23 H 0.125297 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.400899 2 C -0.102695 6 O -0.447133 7 C 0.051880 8 C 0.337793 9 C 0.129574 10 N -0.124284 11 C 0.123267 15 C 0.121398 21 O -0.490700 Electronic spatial extent (au): = 2846.7614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0664 Y= -1.2623 Z= -0.0000 Tot= 3.3161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3424 YY= -48.8587 ZZ= -63.4660 XY= -10.5164 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7867 YY= 7.6970 ZZ= -6.9103 XY= -10.5164 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.1100 YYY= -18.1924 ZZZ= -0.0000 XYY= -7.1739 XXY= 3.5482 XXZ= -0.0000 XZZ= -3.5311 YZZ= 4.2569 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1272.8346 YYYY= -2236.8931 ZZZZ= -95.1940 XXXY= 579.2879 XXXZ= 0.0000 YYYX= 563.6541 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -533.2344 XXZZ= -236.2794 YYZZ= -418.6200 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 223.2266 N-N= 5.019574562576D+02 E-N=-2.123273733710D+03 KE= 4.768168081906D+02 Symmetry A' KE= 4.547912068615D+02 Symmetry A" KE= 2.202560132910D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.011700278 -0.008112834 0.000000000 2 6 0.009457398 -0.019665489 -0.000000000 3 1 -0.001118070 -0.000548742 -0.000000000 4 1 0.000342115 0.003068189 -0.000319750 5 1 0.000342115 0.003068189 0.000319750 6 8 0.003899174 -0.048007029 0.000000000 7 6 -0.066016644 -0.012988627 -0.000000000 8 6 -0.022528344 0.081749355 0.000000000 9 6 0.071711282 -0.067645475 -0.000000000 10 7 -0.050643691 0.013910660 0.000000000 11 6 0.001651047 0.037769129 0.000000000 12 1 0.001111951 0.001972606 -0.000000000 13 1 0.000047995 -0.001972379 -0.001288635 14 1 0.000047995 -0.001972379 0.001288635 15 6 -0.035357657 -0.017889872 -0.000000000 16 1 -0.002974564 -0.001187610 0.000000000 17 1 0.001851168 0.001048764 -0.001252510 18 1 0.001851168 0.001048764 0.001252510 19 1 0.009785112 -0.005798073 -0.000000000 20 1 -0.009482060 0.002957241 -0.000000000 21 8 0.072071390 0.049474554 0.000000000 22 1 0.001125420 -0.005139471 0.000679514 23 1 0.001125420 -0.005139471 -0.000679514 ------------------------------------------------------------------- Cartesian Forces: Max 0.081749355 RMS 0.023522462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087736382 RMS 0.018912343 Search for a local minimum. Step number 1 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00237 Eigenvalues --- 0.00237 0.00281 0.00369 0.00369 0.01761 Eigenvalues --- 0.01765 0.03293 0.05007 0.05720 0.05720 Eigenvalues --- 0.05774 0.07239 0.07239 0.07239 0.07239 Eigenvalues --- 0.10955 0.13589 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22065 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.30367 0.30367 Eigenvalues --- 0.30367 0.32377 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.64754 0.74643 RFO step: Lambda=-8.00468750D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.10840614 RMS(Int)= 0.00078590 Iteration 2 RMS(Cart)= 0.00119706 RMS(Int)= 0.00008111 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00008111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008111 ClnCor: largest displacement from symmetrization is 3.38D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01219 0.00000 -0.02237 -0.02237 2.88781 R2 2.83459 -0.03613 0.00000 -0.05995 -0.05995 2.77464 R3 2.05980 0.00010 0.00000 0.00015 0.00015 2.05995 R4 2.05980 0.00010 0.00000 0.00015 0.00015 2.05995 R5 2.05980 0.00069 0.00000 0.00109 0.00109 2.06089 R6 2.05980 0.00066 0.00000 0.00103 0.00103 2.06083 R7 2.05980 0.00066 0.00000 0.00103 0.00103 2.06083 R8 2.83459 -0.08048 0.00000 -0.13352 -0.13352 2.70107 R9 2.91018 -0.05051 0.00000 -0.09266 -0.09266 2.81752 R10 2.40940 -0.08715 0.00000 -0.07065 -0.07065 2.33875 R11 2.47365 0.04071 0.00000 0.03749 0.03749 2.51114 R12 2.05980 -0.00673 0.00000 -0.01054 -0.01054 2.04926 R13 2.87238 -0.08774 0.00000 -0.15319 -0.15319 2.71919 R14 2.05980 -0.00558 0.00000 -0.00872 -0.00872 2.05108 R15 2.87238 -0.03580 0.00000 -0.06250 -0.06250 2.80988 R16 2.87238 -0.03848 0.00000 -0.06719 -0.06719 2.80520 R17 2.05980 -0.00171 0.00000 -0.00267 -0.00267 2.05713 R18 2.05980 0.00173 0.00000 0.00271 0.00271 2.06251 R19 2.05980 0.00173 0.00000 0.00271 0.00271 2.06251 R20 2.05980 -0.00149 0.00000 -0.00233 -0.00233 2.05747 R21 2.05980 0.00172 0.00000 0.00270 0.00270 2.06250 R22 2.05980 0.00172 0.00000 0.00270 0.00270 2.06250 A1 1.91063 -0.01296 0.00000 -0.02981 -0.02967 1.88096 A2 1.91063 0.00751 0.00000 0.02220 0.02198 1.93261 A3 1.91063 0.00751 0.00000 0.02220 0.02198 1.93261 A4 1.91063 0.00076 0.00000 -0.00430 -0.00411 1.90652 A5 1.91063 0.00076 0.00000 -0.00430 -0.00411 1.90652 A6 1.91063 -0.00359 0.00000 -0.00598 -0.00641 1.90422 A7 1.91063 -0.00314 0.00000 -0.00959 -0.00956 1.90107 A8 1.91063 0.00416 0.00000 0.01203 0.01199 1.92262 A9 1.91063 0.00416 0.00000 0.01203 0.01199 1.92262 A10 1.91063 -0.00101 0.00000 -0.00365 -0.00361 1.90702 A11 1.91063 -0.00101 0.00000 -0.00365 -0.00361 1.90702 A12 1.91063 -0.00316 0.00000 -0.00717 -0.00728 1.90335 A13 2.09440 -0.03449 0.00000 -0.07001 -0.07001 2.02438 A14 2.09440 -0.03326 0.00000 -0.06751 -0.06751 2.02688 A15 2.09439 0.00842 0.00000 0.01710 0.01710 2.11150 A16 2.09440 0.02483 0.00000 0.05041 0.05041 2.14481 A17 2.09440 -0.00826 0.00000 -0.01844 -0.01844 2.07595 A18 2.09439 -0.00339 0.00000 -0.01177 -0.01177 2.08263 A19 2.09440 0.01165 0.00000 0.03021 0.03021 2.12461 A20 2.09440 0.01857 0.00000 0.04146 0.04146 2.13586 A21 2.09439 0.00093 0.00000 0.00777 0.00777 2.10216 A22 2.09440 -0.01949 0.00000 -0.04923 -0.04923 2.04517 A23 2.09440 0.00009 0.00000 0.00018 0.00018 2.09458 A24 2.09440 0.00120 0.00000 0.00244 0.00244 2.09684 A25 2.09439 -0.00129 0.00000 -0.00263 -0.00263 2.09177 A26 1.91063 -0.00333 0.00000 -0.01022 -0.01021 1.90043 A27 1.91063 0.00242 0.00000 0.00722 0.00720 1.91784 A28 1.91063 0.00242 0.00000 0.00722 0.00720 1.91784 A29 1.91063 -0.00026 0.00000 -0.00166 -0.00165 1.90899 A30 1.91063 -0.00026 0.00000 -0.00166 -0.00165 1.90899 A31 1.91063 -0.00099 0.00000 -0.00091 -0.00096 1.90968 A32 1.91063 -0.00554 0.00000 -0.01670 -0.01668 1.89395 A33 1.91063 0.00301 0.00000 0.00901 0.00898 1.91961 A34 1.91063 0.00301 0.00000 0.00901 0.00898 1.91961 A35 1.91063 0.00030 0.00000 -0.00040 -0.00038 1.91025 A36 1.91063 0.00030 0.00000 -0.00040 -0.00038 1.91025 A37 1.91063 -0.00107 0.00000 -0.00052 -0.00060 1.91004 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00061 0.00000 -0.00297 -0.00301 -1.05021 D3 1.04720 0.00061 0.00000 0.00297 0.00301 1.05021 D4 1.04720 0.00240 0.00000 0.00993 0.01011 1.05731 D5 3.14159 0.00179 0.00000 0.00696 0.00710 -3.13450 D6 -1.04720 0.00301 0.00000 0.01291 0.01313 -1.03407 D7 -1.04720 -0.00240 0.00000 -0.00993 -0.01011 -1.05731 D8 1.04720 -0.00301 0.00000 -0.01291 -0.01313 1.03407 D9 -3.14159 -0.00179 0.00000 -0.00696 -0.00710 3.13450 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00173 0.00000 0.00630 0.00639 -1.04080 D12 1.04720 -0.00173 0.00000 -0.00630 -0.00639 1.04080 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 2.09440 -0.00088 0.00000 -0.00387 -0.00389 2.09050 D29 -2.09440 0.00088 0.00000 0.00387 0.00389 -2.09050 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -1.04720 -0.00088 0.00000 -0.00387 -0.00389 -1.05109 D32 1.04720 0.00088 0.00000 0.00387 0.00389 1.05109 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -1.04720 -0.00118 0.00000 -0.00520 -0.00524 -1.05244 D35 1.04720 0.00118 0.00000 0.00520 0.00524 1.05244 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 2.09440 -0.00118 0.00000 -0.00520 -0.00524 2.08915 D38 -2.09440 0.00118 0.00000 0.00520 0.00524 -2.08915 Item Value Threshold Converged? Maximum Force 0.087736 0.000450 NO RMS Force 0.018912 0.000300 NO Maximum Displacement 0.292161 0.001800 NO RMS Displacement 0.108627 0.001200 NO Predicted change in Energy=-3.930442D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069346 -0.124374 0.000000 2 6 0 0.333310 1.380819 0.000000 3 1 0 -0.621723 1.907380 0.000000 4 1 0 0.899769 1.663027 0.888129 5 1 0 0.899769 1.663027 -0.888129 6 8 0 1.369136 -0.807298 0.000000 7 6 0 1.326002 -2.235990 0.000000 8 6 0 2.644142 -2.932761 0.000000 9 6 0 2.669243 -4.261364 0.000000 10 7 0 3.898841 -5.008770 0.000000 11 6 0 3.865555 -6.495321 0.000000 12 1 0 2.827946 -6.824544 0.000000 13 1 0 4.366837 -6.877852 -0.890850 14 1 0 4.366837 -6.877852 0.890850 15 6 0 5.202571 -4.298934 0.000000 16 1 0 5.999910 -5.040327 0.000000 17 1 0 5.287187 -3.674236 -0.890958 18 1 0 5.287187 -3.674236 0.890958 19 1 0 1.744073 -4.828918 0.000000 20 1 0 3.555535 -2.345107 0.000000 21 8 0 0.246195 -2.840725 0.000000 22 1 0 -0.490576 -0.417929 -0.888025 23 1 0 -0.490576 -0.417929 0.888025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528164 0.000000 3 H 2.146066 1.090575 0.000000 4 H 2.161754 1.090546 1.778600 0.000000 5 H 2.161754 1.090546 1.778600 1.776257 0.000000 6 O 1.468278 2.420908 3.366452 2.666756 2.666756 7 C 2.457256 3.750566 4.578334 4.021540 4.021540 8 C 3.810067 4.893559 5.838907 4.995286 4.995286 9 C 4.886118 6.106621 6.991699 6.246457 6.246457 10 N 6.206638 7.317094 8.262483 7.368588 7.368588 11 C 7.416210 8.631938 9.525810 8.726013 8.726013 12 H 7.245837 8.576200 9.388648 8.749029 8.749029 13 H 8.054286 9.234101 10.141975 9.387862 9.217765 14 H 8.054286 9.234101 10.141975 9.217765 9.387862 15 C 6.616415 7.481263 8.511212 7.405934 7.405934 16 H 7.703129 8.563964 9.597742 8.469662 8.469662 17 H 6.373476 7.133603 8.177008 7.134492 6.909112 18 H 6.373476 7.133603 8.177008 6.909112 7.134492 19 H 4.993741 6.367974 7.139657 6.606586 6.606586 20 H 4.133422 4.925979 5.960968 4.889480 4.889480 21 O 2.722102 4.222443 4.826777 4.636779 4.636779 22 H 1.090080 2.168611 2.492558 3.068902 2.502686 23 H 1.090080 2.168611 2.492558 2.502686 3.068902 6 7 8 9 10 6 O 0.000000 7 C 1.429343 0.000000 8 C 2.478554 1.490967 0.000000 9 C 3.690643 2.430316 1.328840 0.000000 10 N 4.904260 3.782567 2.425713 1.438933 0.000000 11 C 6.211740 4.958955 3.766123 2.534113 1.486924 12 H 6.191557 4.828112 3.896121 2.568089 2.108045 13 H 6.828723 5.620248 4.396025 3.243679 2.122759 14 H 6.828723 5.620248 4.396025 3.243679 2.122759 15 C 5.185243 4.391301 2.900343 2.533607 1.484446 16 H 6.273962 5.450663 3.962703 3.420545 2.101306 17 H 4.936017 4.307360 2.886050 2.827040 2.121860 18 H 4.936017 4.307360 2.886050 2.827040 2.121860 19 H 4.039060 2.626416 2.098937 1.085384 2.162261 20 H 2.673050 2.232202 1.084424 2.111292 2.685695 21 O 2.322890 1.237614 2.399712 2.808804 4.247617 22 H 2.097314 2.719171 4.115753 5.054210 6.413376 23 H 2.097314 2.719171 4.115753 5.054210 6.413376 11 12 13 14 15 11 C 0.000000 12 H 1.088586 0.000000 13 H 1.091434 1.778944 0.000000 14 H 1.091434 1.778944 1.781701 0.000000 15 C 2.571328 3.466634 2.853575 2.853575 0.000000 16 H 2.583114 3.639339 2.614774 2.614774 1.088767 17 H 3.282280 4.094644 3.333197 3.779556 1.091427 18 H 3.282280 4.094644 3.779556 3.333197 1.091427 19 H 2.697700 2.270970 3.445379 3.445379 3.498870 20 H 4.161777 4.538143 4.690160 4.690160 2.555418 21 O 5.143525 4.747237 5.837098 5.837098 5.166434 22 H 7.529885 7.269519 8.082394 8.275837 6.947137 23 H 7.529885 7.269519 8.275837 8.082394 6.947137 16 17 18 19 20 16 H 0.000000 17 H 1.779883 0.000000 18 H 1.779883 1.781916 0.000000 19 H 4.261085 3.831548 3.831548 0.000000 20 H 3.638568 2.357755 2.357755 3.074201 0.000000 21 O 6.159829 5.186536 5.186536 2.489288 3.346247 22 H 8.017579 6.632202 6.866649 5.023851 4.568766 23 H 8.017579 6.866649 6.632202 5.023851 4.568766 21 22 23 21 O 0.000000 22 H 2.683535 0.000000 23 H 2.683535 1.776050 0.000000 Stoichiometry C7H13NO2 Framework group CS[SG(C7H5NO2),X(H8)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.596526 2.962784 0.000000 2 6 0 3.086923 3.300426 0.000000 3 1 0 3.203926 4.384707 0.000000 4 1 0 3.565953 2.886847 0.888129 5 1 0 3.565953 2.886847 -0.888129 6 8 0 1.468391 1.500107 0.000000 7 6 0 0.133824 0.988294 0.000000 8 6 0 0.000000 -0.496655 0.000000 9 6 0 -1.215893 -1.032770 0.000000 10 7 0 -1.430611 -2.455592 0.000000 11 6 0 -2.814748 -2.998829 0.000000 12 1 0 -3.519054 -2.168785 0.000000 13 1 0 -2.974079 -3.608934 -0.890850 14 1 0 -2.974079 -3.608934 0.890850 15 6 0 -0.272458 -3.384172 0.000000 16 1 0 -0.648520 -4.405931 0.000000 17 1 0 0.336471 -3.221038 -0.890958 18 1 0 0.336471 -3.221038 0.890958 19 1 0 -2.096639 -0.398463 0.000000 20 1 0 0.893968 -1.110493 0.000000 21 8 0 -0.840922 1.750892 0.000000 22 1 0 1.109554 3.365951 -0.888025 23 1 0 1.109554 3.365951 0.888025 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8735989 0.4593097 0.4149217 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 259 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 109 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 514.9345248154 Hartrees. NAtoms= 23 NActive= 23 NUniq= 19 SFac= 1.47D+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= 348 RedAO= T EigKep= 3.95D-06 NBF= 239 109 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 239 109 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385254/Gau-431904.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.832254 0.000000 -0.000000 0.554394 Ang= 67.34 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.909301260 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.010872125 -0.000196478 0.000000000 2 6 0.002581319 -0.011480036 0.000000000 3 1 -0.000254763 0.001381464 -0.000000000 4 1 -0.000037406 0.001818764 -0.000097738 5 1 -0.000037406 0.001818764 0.000097738 6 8 -0.000261962 -0.034871712 0.000000000 7 6 -0.026457597 0.001972598 -0.000000000 8 6 -0.016932415 0.045400571 -0.000000000 9 6 0.054839579 -0.042673105 -0.000000000 10 7 -0.038813363 0.012066533 0.000000000 11 6 0.002715376 0.024373976 -0.000000000 12 1 0.000718986 -0.000334728 -0.000000000 13 1 0.000010547 -0.002457149 -0.000644156 14 1 0.000010547 -0.002457149 0.000644156 15 6 -0.021610366 -0.013014345 0.000000000 16 1 0.000026060 0.000467184 0.000000000 17 1 0.001876388 0.001182355 -0.000611645 18 1 0.001876388 0.001182355 0.000611645 19 1 0.003832090 -0.001679820 0.000000000 20 1 -0.004578261 0.001245426 0.000000000 21 8 0.029646858 0.021810652 -0.000000000 22 1 -0.000011362 -0.002778060 0.000554795 23 1 -0.000011362 -0.002778060 -0.000554795 ------------------------------------------------------------------- Cartesian Forces: Max 0.054839579 RMS 0.014083896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056362978 RMS 0.010360457 Search for a local minimum. Step number 2 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.24D-02 DEPred=-3.93D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0440D-01 Trust test= 1.08D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00237 Eigenvalues --- 0.00237 0.00280 0.00369 0.00369 0.01802 Eigenvalues --- 0.01809 0.03293 0.05147 0.05605 0.05643 Eigenvalues --- 0.05732 0.07149 0.07165 0.07284 0.07322 Eigenvalues --- 0.10919 0.13474 0.15716 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16261 0.20082 0.22000 Eigenvalues --- 0.22211 0.23454 0.25000 0.25000 0.25000 Eigenvalues --- 0.25735 0.27454 0.28519 0.29092 0.30367 Eigenvalues --- 0.30729 0.32023 0.32842 0.34805 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34874 0.64044 0.75869 RFO step: Lambda=-5.01699991D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.86777. Iteration 1 RMS(Cart)= 0.08529564 RMS(Int)= 0.00104165 Iteration 2 RMS(Cart)= 0.00181379 RMS(Int)= 0.00008534 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00008534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008534 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88781 -0.00598 -0.01941 0.00273 -0.01668 2.87113 R2 2.77464 -0.01728 -0.05202 0.00761 -0.04441 2.73023 R3 2.05995 0.00030 0.00013 0.00134 0.00147 2.06142 R4 2.05995 0.00030 0.00013 0.00134 0.00147 2.06142 R5 2.06089 0.00089 0.00094 0.00283 0.00378 2.06466 R6 2.06083 0.00037 0.00090 0.00018 0.00108 2.06191 R7 2.06083 0.00037 0.00090 0.00018 0.00108 2.06191 R8 2.70107 -0.04668 -0.11587 -0.02956 -0.14542 2.55564 R9 2.81752 -0.02506 -0.08041 0.00936 -0.07105 2.74647 R10 2.33875 -0.03652 -0.06131 0.01074 -0.05057 2.28818 R11 2.51114 0.02344 0.03253 0.01176 0.04429 2.55543 R12 2.04926 -0.00317 -0.00914 0.00138 -0.00776 2.04151 R13 2.71919 -0.05636 -0.13294 -0.06488 -0.19782 2.52137 R14 2.05108 -0.00239 -0.00757 0.00241 -0.00516 2.04592 R15 2.80988 -0.01920 -0.05424 -0.00351 -0.05775 2.75213 R16 2.80520 -0.02053 -0.05830 -0.00312 -0.06143 2.74377 R17 2.05713 -0.00058 -0.00232 0.00151 -0.00081 2.05632 R18 2.06251 0.00139 0.00235 0.00269 0.00504 2.06755 R19 2.06251 0.00139 0.00235 0.00269 0.00504 2.06755 R20 2.05747 -0.00030 -0.00202 0.00243 0.00041 2.05788 R21 2.06250 0.00132 0.00234 0.00234 0.00468 2.06718 R22 2.06250 0.00132 0.00234 0.00234 0.00468 2.06718 A1 1.88096 -0.00337 -0.02575 0.03777 0.01203 1.89300 A2 1.93261 0.00310 0.01907 -0.01485 0.00397 1.93658 A3 1.93261 0.00310 0.01907 -0.01485 0.00397 1.93658 A4 1.90652 -0.00040 -0.00357 0.00755 0.00407 1.91059 A5 1.90652 -0.00040 -0.00357 0.00755 0.00407 1.91059 A6 1.90422 -0.00208 -0.00556 -0.02191 -0.02783 1.87639 A7 1.90107 0.00070 -0.00830 0.03165 0.02328 1.92435 A8 1.92262 0.00200 0.01040 -0.00605 0.00426 1.92688 A9 1.92262 0.00200 0.01040 -0.00605 0.00426 1.92688 A10 1.90702 -0.00152 -0.00313 -0.00742 -0.01063 1.89639 A11 1.90702 -0.00152 -0.00313 -0.00742 -0.01063 1.89639 A12 1.90335 -0.00172 -0.00632 -0.00479 -0.01120 1.89215 A13 2.02438 -0.01104 -0.06075 0.05442 -0.00634 2.01805 A14 2.02688 -0.02185 -0.05859 -0.02950 -0.08809 1.93879 A15 2.11150 0.00561 0.01484 0.00804 0.02288 2.13437 A16 2.14481 0.01624 0.04375 0.02147 0.06521 2.21002 A17 2.07595 -0.00165 -0.01600 0.02375 0.00774 2.08370 A18 2.08263 -0.00279 -0.01021 -0.00364 -0.01385 2.06877 A19 2.12461 0.00444 0.02622 -0.02011 0.00611 2.13072 A20 2.13586 0.01485 0.03598 0.03898 0.07496 2.21081 A21 2.10216 -0.00390 0.00674 -0.04632 -0.03958 2.06259 A22 2.04517 -0.01095 -0.04272 0.00734 -0.03538 2.00978 A23 2.09458 0.00182 0.00016 0.01299 0.01315 2.10772 A24 2.09684 0.00133 0.00212 0.00499 0.00711 2.10395 A25 2.09177 -0.00315 -0.00228 -0.01797 -0.02025 2.07151 A26 1.90043 -0.00037 -0.00886 0.01936 0.01040 1.91083 A27 1.91784 0.00262 0.00625 0.01298 0.01907 1.93691 A28 1.91784 0.00262 0.00625 0.01298 0.01907 1.93691 A29 1.90899 -0.00147 -0.00143 -0.01311 -0.01463 1.89435 A30 1.90899 -0.00147 -0.00143 -0.01311 -0.01463 1.89435 A31 1.90968 -0.00196 -0.00083 -0.01917 -0.02022 1.88946 A32 1.89395 -0.00048 -0.01448 0.03490 0.02027 1.91422 A33 1.91961 0.00235 0.00779 0.00490 0.01256 1.93217 A34 1.91961 0.00235 0.00779 0.00490 0.01256 1.93217 A35 1.91025 -0.00122 -0.00033 -0.01160 -0.01209 1.89817 A36 1.91025 -0.00122 -0.00033 -0.01160 -0.01209 1.89817 A37 1.91004 -0.00179 -0.00052 -0.02124 -0.02186 1.88817 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05021 -0.00021 -0.00262 0.00685 0.00423 -1.04598 D3 1.05021 0.00021 0.00262 -0.00685 -0.00423 1.04598 D4 1.05731 0.00076 0.00877 -0.02380 -0.01489 1.04242 D5 -3.13450 0.00055 0.00616 -0.01695 -0.01066 3.13803 D6 -1.03407 0.00098 0.01139 -0.03065 -0.01912 -1.05319 D7 -1.05731 -0.00076 -0.00877 0.02380 0.01489 -1.04242 D8 1.03407 -0.00098 -0.01139 0.03065 0.01912 1.05319 D9 3.13450 -0.00055 -0.00616 0.01695 0.01066 -3.13803 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04080 0.00150 0.00555 0.00881 0.01448 -1.02633 D12 1.04080 -0.00150 -0.00555 -0.00881 -0.01448 1.02633 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 2.09050 -0.00045 -0.00338 0.00365 0.00023 2.09073 D29 -2.09050 0.00045 0.00338 -0.00365 -0.00023 -2.09073 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -1.05109 -0.00045 -0.00338 0.00365 0.00023 -1.05086 D32 1.05109 0.00045 0.00338 -0.00365 -0.00023 1.05086 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -1.05244 -0.00039 -0.00455 0.01005 0.00552 -1.04692 D35 1.05244 0.00039 0.00455 -0.01005 -0.00552 1.04692 D36 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.08915 -0.00039 -0.00455 0.01005 0.00552 2.09467 D38 -2.08915 0.00039 0.00455 -0.01005 -0.00552 -2.09467 Item Value Threshold Converged? Maximum Force 0.056363 0.000450 NO RMS Force 0.010360 0.000300 NO Maximum Displacement 0.213807 0.001800 NO RMS Displacement 0.086352 0.001200 NO Predicted change in Energy=-1.977304D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121929 -0.212530 -0.000000 2 6 0 0.408667 1.279504 -0.000000 3 1 0 -0.526517 1.844434 -0.000000 4 1 0 0.983658 1.556334 0.885035 5 1 0 0.983658 1.556334 -0.885035 6 8 0 1.381391 -0.920440 -0.000000 7 6 0 1.293799 -2.269988 -0.000000 8 6 0 2.613156 -2.879566 -0.000000 9 6 0 2.721345 -4.227509 -0.000000 10 7 0 3.851848 -4.936161 -0.000000 11 6 0 3.818356 -6.392140 -0.000000 12 1 0 2.784424 -6.731371 -0.000000 13 1 0 4.316762 -6.795380 -0.886590 14 1 0 4.316762 -6.795380 0.886590 15 6 0 5.141237 -4.268625 -0.000000 16 1 0 5.938293 -5.010642 -0.000000 17 1 0 5.249367 -3.636247 -0.886019 18 1 0 5.249367 -3.636247 0.886019 19 1 0 1.810961 -4.813457 -0.000000 20 1 0 3.479667 -2.234395 -0.000000 21 8 0 0.230457 -2.849188 -0.000000 22 1 0 -0.456033 -0.498777 -0.879768 23 1 0 -0.456033 -0.498777 0.879768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519337 0.000000 3 H 2.156753 1.092573 0.000000 4 H 2.157486 1.091117 1.773955 0.000000 5 H 2.157486 1.091117 1.773955 1.770070 0.000000 6 O 1.444778 2.405399 3.359263 2.660055 2.660055 7 C 2.367787 3.658190 4.499114 3.939571 3.939571 8 C 3.649561 4.707190 5.672189 4.807886 4.807886 9 C 4.782993 5.972911 6.886008 6.103744 6.103744 10 N 6.018720 7.105631 8.071342 7.152783 7.152783 11 C 7.200774 8.395242 9.312308 8.485107 8.485107 12 H 7.041603 8.355736 9.192756 8.527139 8.527139 13 H 7.855991 9.014599 9.944335 9.165117 8.992259 14 H 7.855991 9.014599 9.944335 8.992259 9.165117 15 C 6.453322 7.292390 8.336242 7.211027 7.211027 16 H 7.540025 8.375124 9.422625 8.273868 8.273868 17 H 6.228763 6.955718 8.011476 6.949519 6.720058 18 H 6.228763 6.955718 8.011476 6.720058 6.949519 19 H 4.901159 6.252248 7.056297 6.483977 6.483977 20 H 3.919483 4.666746 5.717198 4.624173 4.624173 21 O 2.638891 4.132536 4.754272 4.556230 4.556230 22 H 1.090857 2.164250 2.503916 3.067690 2.509227 23 H 1.090857 2.164250 2.503916 2.509227 3.067690 6 7 8 9 10 6 O 0.000000 7 C 1.352388 0.000000 8 C 2.314178 1.453371 0.000000 9 C 3.568218 2.422762 1.352277 0.000000 10 N 4.714782 3.694874 2.400821 1.334250 0.000000 11 C 5.989849 4.833789 3.713580 2.426738 1.456363 12 H 5.977910 4.703817 3.855610 2.504656 2.088581 13 H 6.627018 5.513939 4.361412 3.150454 2.111607 14 H 6.627018 5.513939 4.361412 3.150454 2.111607 15 C 5.034559 4.335589 2.884559 2.420241 1.451940 16 H 6.123325 5.392820 3.949433 3.310899 2.087775 17 H 4.808521 4.277641 2.882222 2.743267 2.104249 18 H 4.808521 4.277641 2.882222 2.743267 2.104249 19 H 3.916645 2.595514 2.093669 1.082652 2.044572 20 H 2.475730 2.186157 1.080318 2.132500 2.727281 21 O 2.246045 1.210855 2.382893 2.846804 4.179705 22 H 2.080365 2.640662 3.982722 4.977265 6.246776 23 H 2.080365 2.640662 3.982722 4.977265 6.246776 11 12 13 14 15 11 C 0.000000 12 H 1.088160 0.000000 13 H 1.094100 1.771496 0.000000 14 H 1.094100 1.771496 1.773181 0.000000 15 C 2.501865 3.408766 2.801837 2.801837 0.000000 16 H 2.530350 3.592742 2.569182 2.569182 1.088985 17 H 3.229205 4.054721 3.293914 3.740590 1.093902 18 H 3.229205 4.054721 3.740590 3.293914 1.093902 19 H 2.553796 2.150819 3.315585 3.315585 3.374549 20 H 4.171517 4.550402 4.721161 4.721161 2.626578 21 O 5.042373 4.646944 5.749467 5.749467 5.111807 22 H 7.333220 7.079533 7.901066 8.096099 6.805526 23 H 7.333220 7.079533 8.096099 7.901066 6.805526 16 17 18 19 20 16 H 0.000000 17 H 1.774432 0.000000 18 H 1.774432 1.772037 0.000000 19 H 4.132040 3.740787 3.740787 0.000000 20 H 3.708422 2.425296 2.425296 3.071831 0.000000 21 O 6.103383 5.156932 5.156932 2.521179 3.306862 22 H 7.875172 6.511172 6.746356 4.952749 4.390455 23 H 7.875172 6.746356 6.511172 4.952749 4.390455 21 22 23 21 O 0.000000 22 H 2.601864 0.000000 23 H 2.601864 1.759535 0.000000 Stoichiometry C7H13NO2 Framework group CS[SG(C7H5NO2),X(H8)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.812671 2.716933 0.000000 2 6 0 3.322853 2.883468 0.000000 3 1 0 3.586509 3.943752 0.000000 4 1 0 3.757099 2.415836 0.885035 5 1 0 3.757099 2.415836 -0.885035 6 8 0 1.508147 1.304613 0.000000 7 6 0 0.192893 0.989873 0.000000 8 6 0 -0.000000 -0.450640 0.000000 9 6 0 -1.255919 -0.951960 0.000000 10 7 0 -1.599226 -2.241287 0.000000 11 6 0 -3.000194 -2.639137 0.000000 12 1 0 -3.629551 -1.751443 0.000000 13 1 0 -3.238316 -3.234376 -0.886590 14 1 0 -3.238316 -3.234376 0.886590 15 6 0 -0.580778 -3.276127 0.000000 16 1 0 -1.054406 -4.256721 0.000000 17 1 0 0.055336 -3.192740 -0.886019 18 1 0 0.055336 -3.192740 0.886019 19 1 0 -2.084522 -0.255144 0.000000 20 1 0 0.872234 -1.088054 0.000000 21 8 0 -0.674420 1.834822 0.000000 22 1 0 1.368552 3.184624 -0.879768 23 1 0 1.368552 3.184624 0.879768 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9285941 0.4850893 0.4364781 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 259 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 109 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.1928862610 Hartrees. NAtoms= 23 NActive= 23 NUniq= 19 SFac= 1.47D+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= 348 RedAO= T EigKep= 3.90D-06 NBF= 239 109 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 239 109 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385254/Gau-431904.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998869 -0.000000 0.000000 0.047550 Ang= 5.45 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.924256906 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001374863 0.004126176 0.000000000 2 6 0.003383107 -0.004229335 0.000000000 3 1 0.000079515 -0.000830851 0.000000000 4 1 0.000045003 0.001260673 0.000212671 5 1 0.000045003 0.001260673 -0.000212671 6 8 -0.003113435 0.011511090 -0.000000000 7 6 0.008111820 -0.002365553 0.000000000 8 6 0.000413680 0.003804013 0.000000000 9 6 -0.009043084 0.004885131 -0.000000000 10 7 0.010234237 -0.012194921 -0.000000000 11 6 0.002718098 0.002362795 0.000000000 12 1 0.000030798 -0.000012679 0.000000000 13 1 -0.000075297 -0.000402827 -0.000369844 14 1 -0.000075297 -0.000402827 0.000369844 15 6 -0.000838487 -0.001153437 0.000000000 16 1 -0.000452747 0.000049170 0.000000000 17 1 0.000571556 0.000251385 -0.000386381 18 1 0.000571556 0.000251385 0.000386381 19 1 -0.001963616 0.000439387 -0.000000000 20 1 -0.001225457 0.001342493 0.000000000 21 8 -0.009313477 -0.006178425 0.000000000 22 1 0.000635694 -0.001886757 -0.000414248 23 1 0.000635694 -0.001886757 0.000414248 ------------------------------------------------------------------- Cartesian Forces: Max 0.012194921 RMS 0.003398618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016724898 RMS 0.002596698 Search for a local minimum. Step number 3 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.50D-02 DEPred=-1.98D-02 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 8.4853D-01 9.8775D-01 Trust test= 7.56D-01 RLast= 3.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00237 Eigenvalues --- 0.00237 0.00278 0.00369 0.00369 0.01802 Eigenvalues --- 0.01820 0.03293 0.04997 0.05557 0.05558 Eigenvalues --- 0.05636 0.06950 0.07017 0.07106 0.07119 Eigenvalues --- 0.11000 0.13556 0.15695 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16063 0.16248 0.21023 0.21983 Eigenvalues --- 0.22286 0.24255 0.25000 0.25000 0.25078 Eigenvalues --- 0.25706 0.28508 0.29025 0.30360 0.30679 Eigenvalues --- 0.31656 0.32670 0.34692 0.34803 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34833 Eigenvalues --- 0.38753 0.63265 0.78890 RFO step: Lambda=-1.31696739D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.09782. Iteration 1 RMS(Cart)= 0.02123245 RMS(Int)= 0.00012687 Iteration 2 RMS(Cart)= 0.00016425 RMS(Int)= 0.00006302 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006302 ClnCor: largest displacement from symmetrization is 1.18D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87113 -0.00182 0.00163 -0.00857 -0.00694 2.86419 R2 2.73023 -0.00408 0.00434 -0.01848 -0.01414 2.71610 R3 2.06142 0.00049 -0.00014 0.00144 0.00130 2.06272 R4 2.06142 0.00049 -0.00014 0.00144 0.00130 2.06272 R5 2.06466 -0.00050 -0.00037 -0.00083 -0.00119 2.06347 R6 2.06191 0.00052 -0.00011 0.00149 0.00138 2.06329 R7 2.06191 0.00052 -0.00011 0.00149 0.00138 2.06329 R8 2.55564 0.00932 0.01423 0.00463 0.01885 2.57449 R9 2.74647 0.00112 0.00695 -0.00844 -0.00149 2.74498 R10 2.28818 0.01113 0.00495 0.00706 0.01201 2.30019 R11 2.55543 0.00604 -0.00433 0.01367 0.00934 2.56478 R12 2.04151 -0.00018 0.00076 -0.00169 -0.00093 2.04058 R13 2.52137 0.01672 0.01935 0.02096 0.04032 2.56168 R14 2.04592 0.00141 0.00050 0.00278 0.00328 2.04920 R15 2.75213 -0.00160 0.00565 -0.01373 -0.00808 2.74404 R16 2.74377 -0.00041 0.00601 -0.01079 -0.00478 2.73899 R17 2.05632 -0.00003 0.00008 -0.00025 -0.00017 2.05616 R18 2.06755 0.00041 -0.00049 0.00172 0.00123 2.06878 R19 2.06755 0.00041 -0.00049 0.00172 0.00123 2.06878 R20 2.05788 -0.00036 -0.00004 -0.00097 -0.00101 2.05687 R21 2.06718 0.00052 -0.00046 0.00194 0.00149 2.06866 R22 2.06718 0.00052 -0.00046 0.00194 0.00149 2.06866 A1 1.89300 -0.00316 -0.00118 -0.01521 -0.01630 1.87670 A2 1.93658 0.00226 -0.00039 0.01824 0.01767 1.95425 A3 1.93658 0.00226 -0.00039 0.01824 0.01767 1.95425 A4 1.91059 -0.00025 -0.00040 -0.00982 -0.01011 1.90048 A5 1.91059 -0.00025 -0.00040 -0.00982 -0.01011 1.90048 A6 1.87639 -0.00085 0.00272 -0.00205 0.00031 1.87670 A7 1.92435 -0.00168 -0.00228 -0.00947 -0.01169 1.91266 A8 1.92688 0.00164 -0.00042 0.01186 0.01139 1.93827 A9 1.92688 0.00164 -0.00042 0.01186 0.01139 1.93827 A10 1.89639 -0.00029 0.00104 -0.00583 -0.00475 1.89165 A11 1.89639 -0.00029 0.00104 -0.00583 -0.00475 1.89165 A12 1.89215 -0.00107 0.00110 -0.00301 -0.00206 1.89009 A13 2.01805 0.00190 0.00062 0.00295 0.00357 2.02161 A14 1.93879 -0.00006 0.00862 -0.01382 -0.00521 1.93359 A15 2.13437 0.00114 -0.00224 0.00761 0.00537 2.13975 A16 2.21002 -0.00108 -0.00638 0.00621 -0.00017 2.20985 A17 2.08370 -0.00128 -0.00076 -0.00518 -0.00594 2.07776 A18 2.06877 -0.00121 0.00136 -0.01050 -0.00914 2.05963 A19 2.13072 0.00249 -0.00060 0.01568 0.01508 2.14580 A20 2.21081 0.00358 -0.00733 0.02599 0.01866 2.22948 A21 2.06259 -0.00326 0.00387 -0.01958 -0.01571 2.04688 A22 2.00978 -0.00033 0.00346 -0.00641 -0.00295 2.00683 A23 2.10772 0.00312 -0.00129 0.01279 0.01150 2.11923 A24 2.10395 -0.00001 -0.00070 0.00093 0.00023 2.10418 A25 2.07151 -0.00311 0.00198 -0.01371 -0.01173 2.05978 A26 1.91083 -0.00020 -0.00102 -0.00146 -0.00246 1.90836 A27 1.93691 0.00038 -0.00187 0.00576 0.00390 1.94080 A28 1.93691 0.00038 -0.00187 0.00576 0.00390 1.94080 A29 1.89435 -0.00024 0.00143 -0.00448 -0.00303 1.89132 A30 1.89435 -0.00024 0.00143 -0.00448 -0.00303 1.89132 A31 1.88946 -0.00012 0.00198 -0.00153 0.00044 1.88990 A32 1.91422 -0.00076 -0.00198 -0.00387 -0.00583 1.90839 A33 1.93217 0.00071 -0.00123 0.00695 0.00572 1.93789 A34 1.93217 0.00071 -0.00123 0.00695 0.00572 1.93789 A35 1.89817 -0.00019 0.00118 -0.00401 -0.00281 1.89536 A36 1.89817 -0.00019 0.00118 -0.00401 -0.00281 1.89536 A37 1.88817 -0.00032 0.00214 -0.00234 -0.00023 1.88794 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04598 -0.00039 -0.00041 -0.00574 -0.00620 -1.05218 D3 1.04598 0.00039 0.00041 0.00574 0.00620 1.05218 D4 1.04242 0.00094 0.00146 0.01068 0.01227 1.05469 D5 3.13803 0.00056 0.00104 0.00494 0.00606 -3.13909 D6 -1.05319 0.00133 0.00187 0.01642 0.01847 -1.03472 D7 -1.04242 -0.00094 -0.00146 -0.01068 -0.01227 -1.05469 D8 1.05319 -0.00133 -0.00187 -0.01642 -0.01847 1.03472 D9 -3.13803 -0.00056 -0.00104 -0.00494 -0.00606 3.13909 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.02633 0.00066 -0.00142 0.00697 0.00559 -1.02074 D12 1.02633 -0.00066 0.00142 -0.00697 -0.00559 1.02074 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09073 -0.00018 -0.00002 -0.00289 -0.00292 2.08781 D29 -2.09073 0.00018 0.00002 0.00289 0.00292 -2.08781 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 -1.05086 -0.00018 -0.00002 -0.00289 -0.00292 -1.05378 D32 1.05086 0.00018 0.00002 0.00289 0.00292 1.05378 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -1.04692 -0.00027 -0.00054 -0.00308 -0.00364 -1.05057 D35 1.04692 0.00027 0.00054 0.00308 0.00364 1.05057 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.09467 -0.00027 -0.00054 -0.00308 -0.00364 2.09103 D38 -2.09467 0.00027 0.00054 0.00308 0.00364 -2.09103 Item Value Threshold Converged? Maximum Force 0.016725 0.000450 NO RMS Force 0.002597 0.000300 NO Maximum Displacement 0.077101 0.001800 NO RMS Displacement 0.021260 0.001200 NO Predicted change in Energy=-8.869583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103441 -0.203652 0.000000 2 6 0 0.408622 1.280968 0.000000 3 1 0 -0.525355 1.846673 0.000000 4 1 0 0.982328 1.563494 0.884970 5 1 0 0.982328 1.563494 -0.884970 6 8 0 1.358787 -0.903603 0.000000 7 6 0 1.280055 -2.263689 0.000000 8 6 0 2.606028 -2.856806 0.000000 9 6 0 2.723075 -4.208970 0.000000 10 7 0 3.862634 -4.943145 0.000000 11 6 0 3.827929 -6.394816 0.000000 12 1 0 2.792946 -6.730536 0.000000 13 1 0 4.322827 -6.802646 -0.887260 14 1 0 4.322827 -6.802646 0.887260 15 6 0 5.158094 -4.293088 0.000000 16 1 0 5.940926 -5.049325 0.000000 17 1 0 5.281464 -3.662931 -0.886580 18 1 0 5.281464 -3.662931 0.886580 19 1 0 1.805723 -4.787215 0.000000 20 1 0 3.458188 -2.193595 0.000000 21 8 0 0.218414 -2.859102 0.000000 22 1 0 -0.468112 -0.503076 -0.880420 23 1 0 -0.468112 -0.503076 0.880420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515662 0.000000 3 H 2.144579 1.091941 0.000000 4 H 2.162966 1.091848 1.771009 0.000000 5 H 2.162966 1.091848 1.771009 1.769940 0.000000 6 O 1.437298 2.382260 3.333768 2.647916 2.647916 7 C 2.372377 3.650204 4.489386 3.939435 3.939435 8 C 3.647213 4.685058 5.650511 4.791516 4.791516 9 C 4.785923 5.957862 6.871908 6.093826 6.093826 10 N 6.049325 7.118271 8.084311 7.170474 7.170474 11 C 7.225117 8.402935 9.320581 8.497959 8.497959 12 H 7.059296 8.358780 9.196720 8.535365 8.535365 13 H 7.882713 9.025134 9.955040 9.181069 9.008398 14 H 7.882713 9.025134 9.955040 9.008398 9.181069 15 C 6.501769 7.323086 8.366496 7.247051 7.247051 16 H 7.586618 8.407080 9.453443 8.312655 8.312655 17 H 6.290036 6.998054 8.053627 6.995461 6.767429 18 H 6.290036 6.998054 8.053627 6.767429 6.995461 19 H 4.889459 6.226936 7.031529 6.464724 6.464724 20 H 3.900538 4.623034 5.673833 4.585713 4.585713 21 O 2.657937 4.144437 4.764191 4.574505 4.574505 22 H 1.091543 2.174078 2.509928 3.080761 2.524779 23 H 1.091543 2.174078 2.509928 2.524779 3.080761 6 7 8 9 10 6 O 0.000000 7 C 1.362363 0.000000 8 C 2.317458 1.452580 0.000000 9 C 3.575855 2.422070 1.357221 0.000000 10 N 4.752595 3.721451 2.435543 1.355584 0.000000 11 C 6.020804 4.853645 3.743068 2.449209 1.452085 12 H 6.000831 4.716096 3.878238 2.522534 2.083027 13 H 6.661191 5.536047 4.393664 3.173892 2.111101 14 H 6.661191 5.536047 4.393664 3.173892 2.111101 15 C 5.091497 4.376944 2.928472 2.436471 1.449410 16 H 6.179240 5.429869 3.991075 3.325772 2.081002 17 H 4.877224 4.330724 2.931522 2.762162 2.106668 18 H 4.877224 4.330724 2.931522 2.762162 2.106668 19 H 3.909245 2.577694 2.089729 1.084390 2.062813 20 H 2.464054 2.179260 1.079827 2.145257 2.779138 21 O 2.263720 1.217209 2.387615 2.845254 4.198045 22 H 2.067153 2.632677 3.970581 4.969151 6.264560 23 H 2.067153 2.632677 3.970581 4.969151 6.264560 11 12 13 14 15 11 C 0.000000 12 H 1.088071 0.000000 13 H 1.094751 1.770018 0.000000 14 H 1.094751 1.770018 1.774520 0.000000 15 C 2.487287 3.396333 2.789764 2.789764 0.000000 16 H 2.505015 3.568788 2.545508 2.545508 1.088448 17 H 3.219003 4.048327 3.282803 3.731394 1.094688 18 H 3.219003 4.048327 3.731394 3.282803 1.094688 19 H 2.583351 2.179704 3.344399 3.344399 3.388591 20 H 4.217460 4.585454 4.772649 4.772649 2.701398 21 O 5.052709 4.649325 5.760640 5.760640 5.143613 22 H 7.344638 7.084554 7.914399 8.109400 6.840579 23 H 7.344638 7.084554 8.109400 7.914399 6.840579 16 17 18 19 20 16 H 0.000000 17 H 1.772851 0.000000 18 H 1.772851 1.773160 0.000000 19 H 4.143502 3.759098 3.759098 0.000000 20 H 3.784069 2.503859 2.503859 3.075306 0.000000 21 O 6.127333 5.202561 5.202561 2.497432 3.307421 22 H 7.906913 6.560666 6.794453 4.929433 4.364496 23 H 7.906913 6.794453 6.560666 4.929433 4.364496 21 22 23 21 O 0.000000 22 H 2.607166 0.000000 23 H 2.607166 1.760841 0.000000 Stoichiometry C7H13NO2 Framework group CS[SG(C7H5NO2),X(H8)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.928068 2.654944 0.000000 2 6 0 3.441451 2.738047 0.000000 3 1 0 3.750556 3.785324 0.000000 4 1 0 3.860810 2.255244 0.884970 5 1 0 3.860810 2.255244 -0.884970 6 8 0 1.571018 1.262701 0.000000 7 6 0 0.235749 0.992347 0.000000 8 6 0 -0.000000 -0.440976 0.000000 9 6 0 -1.277732 -0.898631 0.000000 10 7 0 -1.697376 -2.187626 0.000000 11 6 0 -3.109990 -2.523886 0.000000 12 1 0 -3.698301 -1.608578 0.000000 13 1 0 -3.378287 -3.106352 -0.887260 14 1 0 -3.378287 -3.106352 0.887260 15 6 0 -0.738742 -3.274738 0.000000 16 1 0 -1.270597 -4.224395 0.000000 17 1 0 -0.097947 -3.233502 -0.886580 18 1 0 -0.097947 -3.233502 0.886580 19 1 0 -2.070598 -0.158857 0.000000 20 1 0 0.858421 -1.096063 0.000000 21 8 0 -0.610476 1.867276 0.000000 22 1 0 1.492918 3.131359 -0.880420 23 1 0 1.492918 3.131359 0.880420 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9060491 0.4816551 0.4334243 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 259 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 109 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.7425034772 Hartrees. NAtoms= 23 NActive= 23 NUniq= 19 SFac= 1.47D+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= 348 RedAO= T EigKep= 4.20D-06 NBF= 239 109 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 239 109 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385254/Gau-431904.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999787 0.000000 0.000000 0.020641 Ang= 2.37 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.924889657 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000116227 0.001520305 0.000000000 2 6 -0.000551676 -0.000758839 -0.000000000 3 1 -0.000152074 0.000600507 0.000000000 4 1 -0.000165753 -0.000112706 0.000013205 5 1 -0.000165753 -0.000112706 -0.000013205 6 8 0.000341066 -0.000806566 0.000000000 7 6 0.000599687 -0.001229080 -0.000000000 8 6 0.002950668 -0.002605938 -0.000000000 9 6 0.002589609 -0.002189918 0.000000000 10 7 -0.004047149 0.002113117 -0.000000000 11 6 -0.000684540 0.000605600 -0.000000000 12 1 -0.000250282 -0.000509980 0.000000000 13 1 -0.000004708 0.000041474 -0.000156858 14 1 -0.000004708 0.000041474 0.000156858 15 6 0.000009613 0.001110939 -0.000000000 16 1 0.000250335 0.000152359 -0.000000000 17 1 0.000216125 0.000123312 -0.000096193 18 1 0.000216125 0.000123312 0.000096193 19 1 -0.000232668 -0.000141766 0.000000000 20 1 0.000137573 0.000477165 0.000000000 21 8 -0.000231014 0.001041882 -0.000000000 22 1 -0.000352126 0.000258026 -0.000199507 23 1 -0.000352126 0.000258026 0.000199507 ------------------------------------------------------------------- Cartesian Forces: Max 0.004047149 RMS 0.000922694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005673903 RMS 0.000840441 Search for a local minimum. Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -6.33D-04 DEPred=-8.87D-04 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 1.4270D+00 2.4850D-01 Trust test= 7.13D-01 RLast= 8.28D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00237 Eigenvalues --- 0.00237 0.00278 0.00369 0.00369 0.01791 Eigenvalues --- 0.01842 0.03293 0.05076 0.05425 0.05598 Eigenvalues --- 0.05599 0.06902 0.06950 0.07126 0.07129 Eigenvalues --- 0.10919 0.13492 0.14886 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16098 0.16313 0.21457 0.22028 Eigenvalues --- 0.22094 0.24146 0.24986 0.25000 0.25239 Eigenvalues --- 0.25977 0.28321 0.29168 0.30161 0.30720 Eigenvalues --- 0.31898 0.34418 0.34753 0.34800 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.36119 Eigenvalues --- 0.45900 0.64280 0.79122 RFO step: Lambda=-8.78374446D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.20221. Iteration 1 RMS(Cart)= 0.00692511 RMS(Int)= 0.00001659 Iteration 2 RMS(Cart)= 0.00002349 RMS(Int)= 0.00001169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001169 ClnCor: largest displacement from symmetrization is 5.32D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86419 -0.00058 0.00140 -0.00320 -0.00179 2.86239 R2 2.71610 0.00242 0.00286 0.00256 0.00542 2.72152 R3 2.06272 0.00027 -0.00026 0.00092 0.00065 2.06337 R4 2.06272 0.00027 -0.00026 0.00092 0.00065 2.06337 R5 2.06347 0.00044 0.00024 0.00065 0.00089 2.06436 R6 2.06329 -0.00011 -0.00028 0.00010 -0.00018 2.06311 R7 2.06329 -0.00011 -0.00028 0.00010 -0.00018 2.06311 R8 2.57449 0.00076 -0.00381 0.00752 0.00371 2.57820 R9 2.74498 0.00131 0.00030 0.00363 0.00394 2.74892 R10 2.30019 -0.00031 -0.00243 0.00274 0.00031 2.30051 R11 2.56478 -0.00163 -0.00189 0.00014 -0.00175 2.56303 R12 2.04058 0.00040 0.00019 0.00070 0.00089 2.04147 R13 2.56168 -0.00567 -0.00815 -0.00294 -0.01110 2.55059 R14 2.04920 0.00027 -0.00066 0.00143 0.00077 2.04997 R15 2.74404 -0.00016 0.00163 -0.00199 -0.00036 2.74369 R16 2.73899 0.00129 0.00097 0.00255 0.00352 2.74251 R17 2.05616 0.00040 0.00003 0.00084 0.00087 2.05703 R18 2.06878 0.00011 -0.00025 0.00050 0.00025 2.06903 R19 2.06878 0.00011 -0.00025 0.00050 0.00025 2.06903 R20 2.05687 0.00007 0.00021 -0.00010 0.00010 2.05697 R21 2.06866 0.00017 -0.00030 0.00071 0.00041 2.06907 R22 2.06866 0.00017 -0.00030 0.00071 0.00041 2.06907 A1 1.87670 0.00080 0.00330 -0.00099 0.00229 1.87899 A2 1.95425 -0.00046 -0.00357 0.00147 -0.00207 1.95218 A3 1.95425 -0.00046 -0.00357 0.00147 -0.00207 1.95218 A4 1.90048 -0.00001 0.00204 -0.00092 0.00111 1.90159 A5 1.90048 -0.00001 0.00204 -0.00092 0.00111 1.90159 A6 1.87670 0.00017 -0.00006 -0.00024 -0.00023 1.87647 A7 1.91266 0.00068 0.00236 0.00019 0.00255 1.91520 A8 1.93827 -0.00023 -0.00230 0.00151 -0.00078 1.93749 A9 1.93827 -0.00023 -0.00230 0.00151 -0.00078 1.93749 A10 1.89165 -0.00021 0.00096 -0.00184 -0.00088 1.89077 A11 1.89165 -0.00021 0.00096 -0.00184 -0.00088 1.89077 A12 1.89009 0.00020 0.00042 0.00029 0.00074 1.89083 A13 2.02161 0.00072 -0.00072 0.00281 0.00208 2.02370 A14 1.93359 0.00141 0.00105 0.00398 0.00503 1.93862 A15 2.13975 -0.00188 -0.00109 -0.00476 -0.00585 2.13390 A16 2.20985 0.00047 0.00003 0.00078 0.00082 2.21067 A17 2.07776 -0.00058 0.00120 -0.00371 -0.00251 2.07525 A18 2.05963 -0.00001 0.00185 -0.00244 -0.00059 2.05904 A19 2.14580 0.00059 -0.00305 0.00615 0.00310 2.14890 A20 2.22948 -0.00232 -0.00377 -0.00454 -0.00831 2.22116 A21 2.04688 0.00116 0.00318 0.00090 0.00407 2.05095 A22 2.00683 0.00116 0.00060 0.00364 0.00424 2.01107 A23 2.11923 -0.00014 -0.00233 0.00219 -0.00014 2.11909 A24 2.10418 -0.00141 -0.00005 -0.00442 -0.00447 2.09971 A25 2.05978 0.00156 0.00237 0.00224 0.00461 2.06439 A26 1.90836 0.00064 0.00050 0.00252 0.00301 1.91138 A27 1.94080 -0.00020 -0.00079 -0.00046 -0.00124 1.93956 A28 1.94080 -0.00020 -0.00079 -0.00046 -0.00124 1.93956 A29 1.89132 -0.00019 0.00061 -0.00118 -0.00056 1.89076 A30 1.89132 -0.00019 0.00061 -0.00118 -0.00056 1.89076 A31 1.88990 0.00014 -0.00009 0.00068 0.00059 1.89049 A32 1.90839 0.00031 0.00118 -0.00037 0.00081 1.90920 A33 1.93789 0.00018 -0.00116 0.00212 0.00096 1.93885 A34 1.93789 0.00018 -0.00116 0.00212 0.00096 1.93885 A35 1.89536 -0.00026 0.00057 -0.00176 -0.00119 1.89417 A36 1.89536 -0.00026 0.00057 -0.00176 -0.00119 1.89417 A37 1.88794 -0.00019 0.00005 -0.00051 -0.00046 1.88748 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05218 0.00003 0.00125 -0.00121 0.00006 -1.05213 D3 1.05218 -0.00003 -0.00125 0.00121 -0.00006 1.05213 D4 1.05469 -0.00022 -0.00248 0.00089 -0.00161 1.05308 D5 -3.13909 -0.00019 -0.00123 -0.00031 -0.00155 -3.14064 D6 -1.03472 -0.00025 -0.00374 0.00210 -0.00167 -1.03639 D7 -1.05469 0.00022 0.00248 -0.00089 0.00161 -1.05308 D8 1.03472 0.00025 0.00374 -0.00210 0.00167 1.03639 D9 3.13909 0.00019 0.00123 0.00031 0.00155 3.14064 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02074 -0.00009 -0.00113 0.00065 -0.00048 -1.02122 D12 1.02074 0.00009 0.00113 -0.00065 0.00048 1.02122 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.08781 0.00005 0.00059 -0.00012 0.00047 2.08828 D29 -2.08781 -0.00005 -0.00059 0.00012 -0.00047 -2.08828 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 -1.05378 0.00005 0.00059 -0.00012 0.00047 -1.05331 D32 1.05378 -0.00005 -0.00059 0.00012 -0.00047 1.05331 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -1.05057 -0.00000 0.00074 -0.00110 -0.00036 -1.05092 D35 1.05057 0.00000 -0.00074 0.00110 0.00036 1.05092 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.09103 -0.00000 0.00074 -0.00110 -0.00036 2.09067 D38 -2.09103 0.00000 -0.00074 0.00110 0.00036 -2.09067 Item Value Threshold Converged? Maximum Force 0.005674 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.025452 0.001800 NO RMS Displacement 0.006937 0.001200 NO Predicted change in Energy=-8.536966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106220 -0.202573 0.000000 2 6 0 0.408506 1.281671 0.000000 3 1 0 -0.525465 1.848297 0.000000 4 1 0 0.981687 1.564401 0.885127 5 1 0 0.981687 1.564401 -0.885127 6 8 0 1.363743 -0.904508 0.000000 7 6 0 1.287100 -2.266680 0.000000 8 6 0 2.612937 -2.865181 0.000000 9 6 0 2.721898 -4.217094 0.000000 10 7 0 3.858263 -4.945377 0.000000 11 6 0 3.826827 -6.396933 0.000000 12 1 0 2.793188 -6.738242 0.000000 13 1 0 4.323387 -6.802444 -0.887559 14 1 0 4.323387 -6.802444 0.887559 15 6 0 5.150893 -4.285607 0.000000 16 1 0 5.939541 -5.035856 0.000000 17 1 0 5.271068 -3.654496 -0.886609 18 1 0 5.271068 -3.654496 0.886609 19 1 0 1.803133 -4.793855 0.000000 20 1 0 3.467341 -2.204092 0.000000 21 8 0 0.222803 -2.857675 0.000000 22 1 0 -0.466346 -0.500716 -0.880625 23 1 0 -0.466346 -0.500716 0.880625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514714 0.000000 3 H 2.145949 1.092413 0.000000 4 H 2.161502 1.091752 1.770749 0.000000 5 H 2.161502 1.091752 1.770749 1.770254 0.000000 6 O 1.440166 2.385762 3.338719 2.650459 2.650459 7 C 2.378028 3.655506 4.496491 3.943845 3.943845 8 C 3.656927 4.696371 5.662724 4.802669 4.802669 9 C 4.791466 5.965585 6.879996 6.102252 6.102252 10 N 6.047480 7.118775 8.085239 7.171845 7.171845 11 C 7.225857 8.405111 9.323426 8.500654 8.500654 12 H 7.066453 8.366942 9.205548 8.543938 8.543938 13 H 7.882294 9.025906 9.956629 9.182237 9.009499 14 H 7.882294 9.025906 9.956629 9.009499 9.182237 15 C 6.489984 7.313332 8.357381 7.237978 7.237978 16 H 7.575503 8.396636 9.443933 8.302238 8.302238 17 H 6.275150 6.985438 8.041555 6.983891 6.755419 18 H 6.275150 6.985438 8.041555 6.755419 6.983891 19 H 4.894832 6.233538 7.038505 6.471912 6.471912 20 H 3.911932 4.637566 5.688968 4.600377 4.600377 21 O 2.657660 4.143510 4.765089 4.573195 4.573195 22 H 1.091889 2.172043 2.509354 3.078861 2.522206 23 H 1.091889 2.172043 2.509354 2.522206 3.078861 6 7 8 9 10 6 O 0.000000 7 C 1.364326 0.000000 8 C 2.324806 1.454664 0.000000 9 C 3.580197 2.421314 1.356297 0.000000 10 N 4.748816 3.712990 2.424470 1.349712 0.000000 11 C 6.019428 4.848629 3.734541 2.443883 1.451896 12 H 6.006310 4.718386 3.877253 2.522156 2.085365 13 H 6.658296 5.529915 4.383542 3.168054 2.110166 14 H 6.658296 5.529915 4.383542 3.168054 2.110166 15 C 5.076843 4.359468 2.908407 2.429961 1.451272 16 H 6.164897 5.414198 3.972168 3.320180 2.083243 17 H 4.859599 4.310929 2.911143 2.756966 2.109139 18 H 4.859599 4.310929 2.911143 2.756966 2.109139 19 H 3.914087 2.579322 2.091785 1.084796 2.060709 20 H 2.472659 2.181138 1.080298 2.146593 2.769018 21 O 2.261991 1.217376 2.390146 2.844907 4.192263 22 H 2.070694 2.639830 3.980977 4.975125 6.263606 23 H 2.070694 2.639830 3.980977 4.975125 6.263606 11 12 13 14 15 11 C 0.000000 12 H 1.088532 0.000000 13 H 1.094885 1.770139 0.000000 14 H 1.094885 1.770139 1.775119 0.000000 15 C 2.492157 3.402087 2.794101 2.794101 0.000000 16 H 2.513183 3.577381 2.553536 2.553536 1.088503 17 H 3.223797 4.054066 3.287503 3.735686 1.094906 18 H 3.223797 4.054066 3.735686 3.287503 1.094906 19 H 2.581705 2.181937 3.342735 3.342735 3.386121 20 H 4.208223 4.583993 4.760821 4.760821 2.677135 21 O 5.051271 4.654641 5.758798 5.758798 5.130796 22 H 7.346578 7.092728 7.915388 8.110475 6.830393 23 H 7.346578 7.092728 8.110475 7.915388 6.830393 16 17 18 19 20 16 H 0.000000 17 H 1.772311 0.000000 18 H 1.772311 1.773219 0.000000 19 H 4.143481 3.756433 3.756433 0.000000 20 H 3.759077 2.478544 2.478544 3.078386 0.000000 21 O 6.117644 5.187098 5.187098 2.499247 3.309713 22 H 7.897998 6.547082 6.781398 4.935289 4.376172 23 H 7.897998 6.781398 6.547082 4.935289 4.376172 21 22 23 21 O 0.000000 22 H 2.608770 0.000000 23 H 2.608770 1.761250 0.000000 Stoichiometry C7H13NO2 Framework group CS[SG(C7H5NO2),X(H8)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.896607 2.677994 0.000000 2 6 0 3.407677 2.782997 0.000000 3 1 0 3.704347 3.834355 0.000000 4 1 0 3.833189 2.306120 0.885127 5 1 0 3.833189 2.306120 -0.885127 6 8 0 1.555934 1.278701 0.000000 7 6 0 0.222754 0.988842 0.000000 8 6 0 -0.000000 -0.448665 0.000000 9 6 0 -1.273735 -0.914649 0.000000 10 7 0 -1.672150 -2.204218 0.000000 11 6 0 -3.079397 -2.561510 0.000000 12 1 0 -3.684311 -1.656533 0.000000 13 1 0 -3.337597 -3.148318 -0.887559 14 1 0 -3.337597 -3.148318 0.887559 15 6 0 -0.691184 -3.273748 0.000000 16 1 0 -1.203613 -4.234089 0.000000 17 1 0 -0.050899 -3.221044 -0.886609 18 1 0 -0.050899 -3.221044 0.886609 19 1 0 -2.074878 -0.183245 0.000000 20 1 0 0.865224 -1.095528 0.000000 21 8 0 -0.630966 1.856694 0.000000 22 1 0 1.456406 3.150162 -0.880625 23 1 0 1.456406 3.150162 0.880625 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9122033 0.4820558 0.4338264 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 259 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 109 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.8338790765 Hartrees. NAtoms= 23 NActive= 23 NUniq= 19 SFac= 1.47D+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= 348 RedAO= T EigKep= 4.15D-06 NBF= 239 109 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 239 109 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385254/Gau-431904.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999981 -0.000000 -0.000000 -0.006177 Ang= -0.71 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.924972979 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000009169 0.000155693 -0.000000000 2 6 -0.000017398 -0.000347094 0.000000000 3 1 -0.000040110 0.000164192 0.000000000 4 1 -0.000044273 0.000022706 0.000009628 5 1 -0.000044273 0.000022706 -0.000009628 6 8 0.000378541 -0.000776230 0.000000000 7 6 -0.000217632 0.000014499 0.000000000 8 6 -0.000055504 0.000394596 0.000000000 9 6 -0.000214918 -0.000119201 -0.000000000 10 7 0.000073616 -0.000032741 0.000000000 11 6 0.000223760 0.000188460 0.000000000 12 1 -0.000039752 -0.000029593 -0.000000000 13 1 -0.000026844 -0.000070174 -0.000002490 14 1 -0.000026844 -0.000070174 0.000002490 15 6 0.000070168 -0.000013494 0.000000000 16 1 0.000105571 -0.000025802 -0.000000000 17 1 -0.000094698 -0.000052760 0.000014370 18 1 -0.000094698 -0.000052760 -0.000014370 19 1 -0.000068600 0.000212014 0.000000000 20 1 -0.000219790 0.000093072 -0.000000000 21 8 0.000389216 0.000328472 0.000000000 22 1 -0.000022354 -0.000003192 -0.000003313 23 1 -0.000022354 -0.000003192 0.000003313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776230 RMS 0.000157200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000751667 RMS 0.000142588 Search for a local minimum. Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.33D-05 DEPred=-8.54D-05 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 1.4270D+00 6.6602D-02 Trust test= 9.76D-01 RLast= 2.22D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00237 Eigenvalues --- 0.00237 0.00278 0.00369 0.00369 0.01792 Eigenvalues --- 0.01846 0.03293 0.05063 0.05426 0.05586 Eigenvalues --- 0.05613 0.06914 0.06956 0.07111 0.07120 Eigenvalues --- 0.10855 0.13501 0.14197 0.15828 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16054 0.16193 0.16314 0.21262 0.21538 Eigenvalues --- 0.22237 0.24016 0.24701 0.25004 0.25144 Eigenvalues --- 0.26100 0.28224 0.29315 0.30186 0.30689 Eigenvalues --- 0.32308 0.34556 0.34741 0.34789 0.34808 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34822 0.40216 Eigenvalues --- 0.45830 0.64313 0.80607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.50675527D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99882 0.00118 Iteration 1 RMS(Cart)= 0.00151990 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 3.47D-10 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86239 -0.00016 0.00000 -0.00070 -0.00070 2.86169 R2 2.72152 0.00016 -0.00001 0.00069 0.00069 2.72221 R3 2.06337 0.00002 -0.00000 0.00010 0.00010 2.06347 R4 2.06337 0.00002 -0.00000 0.00010 0.00010 2.06347 R5 2.06436 0.00012 -0.00000 0.00037 0.00037 2.06473 R6 2.06311 -0.00001 0.00000 -0.00002 -0.00002 2.06309 R7 2.06311 -0.00001 0.00000 -0.00002 -0.00002 2.06309 R8 2.57820 -0.00075 -0.00000 -0.00180 -0.00181 2.57640 R9 2.74892 -0.00051 -0.00000 -0.00138 -0.00138 2.74753 R10 2.30051 -0.00050 -0.00000 -0.00048 -0.00048 2.30003 R11 2.56303 0.00006 0.00000 0.00015 0.00015 2.56318 R12 2.04147 -0.00012 -0.00000 -0.00027 -0.00027 2.04120 R13 2.55059 0.00025 0.00001 0.00046 0.00047 2.55106 R14 2.04997 -0.00005 -0.00000 -0.00005 -0.00005 2.04991 R15 2.74369 -0.00002 0.00000 -0.00015 -0.00015 2.74353 R16 2.74251 -0.00008 -0.00000 -0.00006 -0.00007 2.74244 R17 2.05703 0.00005 -0.00000 0.00018 0.00018 2.05721 R18 2.06903 0.00002 -0.00000 0.00008 0.00008 2.06911 R19 2.06903 0.00002 -0.00000 0.00008 0.00008 2.06911 R20 2.05697 0.00009 -0.00000 0.00026 0.00026 2.05723 R21 2.06907 -0.00005 -0.00000 -0.00009 -0.00010 2.06898 R22 2.06907 -0.00005 -0.00000 -0.00009 -0.00010 2.06898 A1 1.87899 0.00012 -0.00000 0.00074 0.00073 1.87972 A2 1.95218 -0.00003 0.00000 -0.00018 -0.00018 1.95201 A3 1.95218 -0.00003 0.00000 -0.00018 -0.00018 1.95201 A4 1.90159 -0.00003 -0.00000 0.00001 0.00001 1.90160 A5 1.90159 -0.00003 -0.00000 0.00001 0.00001 1.90160 A6 1.87647 0.00000 0.00000 -0.00040 -0.00040 1.87607 A7 1.91520 0.00016 -0.00000 0.00107 0.00106 1.91626 A8 1.93749 -0.00000 0.00000 0.00004 0.00004 1.93754 A9 1.93749 -0.00000 0.00000 0.00004 0.00004 1.93754 A10 1.89077 -0.00009 0.00000 -0.00065 -0.00065 1.89011 A11 1.89077 -0.00009 0.00000 -0.00065 -0.00065 1.89011 A12 1.89083 0.00001 -0.00000 0.00011 0.00011 1.89094 A13 2.02370 -0.00037 -0.00000 -0.00098 -0.00098 2.02272 A14 1.93862 -0.00024 -0.00001 -0.00071 -0.00072 1.93790 A15 2.13390 0.00001 0.00001 -0.00024 -0.00023 2.13366 A16 2.21067 0.00023 -0.00000 0.00095 0.00095 2.21162 A17 2.07525 -0.00025 0.00000 -0.00119 -0.00118 2.07407 A18 2.05904 -0.00009 0.00000 -0.00084 -0.00084 2.05820 A19 2.14890 0.00034 -0.00000 0.00203 0.00202 2.15092 A20 2.22116 0.00008 0.00001 0.00014 0.00015 2.22131 A21 2.05095 -0.00026 -0.00000 -0.00163 -0.00164 2.04931 A22 2.01107 0.00018 -0.00001 0.00149 0.00149 2.01256 A23 2.11909 0.00013 0.00000 0.00068 0.00068 2.11977 A24 2.09971 -0.00006 0.00001 -0.00045 -0.00045 2.09926 A25 2.06439 -0.00008 -0.00001 -0.00023 -0.00024 2.06415 A26 1.91138 -0.00002 -0.00000 0.00000 -0.00000 1.91138 A27 1.93956 0.00009 0.00000 0.00058 0.00058 1.94014 A28 1.93956 0.00009 0.00000 0.00058 0.00058 1.94014 A29 1.89076 -0.00005 0.00000 -0.00053 -0.00053 1.89023 A30 1.89076 -0.00005 0.00000 -0.00053 -0.00053 1.89023 A31 1.89049 -0.00006 -0.00000 -0.00016 -0.00016 1.89033 A32 1.90920 0.00014 -0.00000 0.00113 0.00113 1.91033 A33 1.93885 -0.00014 -0.00000 -0.00078 -0.00078 1.93807 A34 1.93885 -0.00014 -0.00000 -0.00078 -0.00078 1.93807 A35 1.89417 0.00002 0.00000 0.00017 0.00017 1.89433 A36 1.89417 0.00002 0.00000 0.00017 0.00017 1.89433 A37 1.88748 0.00009 0.00000 0.00013 0.00013 1.88761 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05213 -0.00000 -0.00000 -0.00010 -0.00010 -1.05223 D3 1.05213 0.00000 0.00000 0.00010 0.00010 1.05223 D4 1.05308 -0.00002 0.00000 -0.00038 -0.00038 1.05270 D5 -3.14064 -0.00002 0.00000 -0.00048 -0.00048 -3.14112 D6 -1.03639 -0.00001 0.00000 -0.00028 -0.00028 -1.03667 D7 -1.05308 0.00002 -0.00000 0.00038 0.00038 -1.05270 D8 1.03639 0.00001 -0.00000 0.00028 0.00028 1.03667 D9 3.14064 0.00002 -0.00000 0.00048 0.00048 3.14112 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.02122 0.00002 0.00000 0.00023 0.00023 -1.02099 D12 1.02122 -0.00002 -0.00000 -0.00023 -0.00023 1.02099 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 2.08828 -0.00002 -0.00000 -0.00029 -0.00029 2.08799 D29 -2.08828 0.00002 0.00000 0.00029 0.00029 -2.08799 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -1.05331 -0.00002 -0.00000 -0.00029 -0.00029 -1.05360 D32 1.05331 0.00002 0.00000 0.00029 0.00029 1.05360 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -1.05092 0.00003 0.00000 0.00045 0.00045 -1.05048 D35 1.05092 -0.00003 -0.00000 -0.00045 -0.00045 1.05048 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.09067 0.00003 0.00000 0.00045 0.00045 2.09111 D38 -2.09067 -0.00003 -0.00000 -0.00045 -0.00045 -2.09111 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.006530 0.001800 NO RMS Displacement 0.001520 0.001200 NO Predicted change in Energy=-3.253392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107463 -0.203672 -0.000000 2 6 0 0.407594 1.280631 -0.000000 3 1 0 -0.526738 1.847042 -0.000000 4 1 0 0.980287 1.564223 0.885154 5 1 0 0.980287 1.564223 -0.885154 6 8 0 1.365773 -0.904944 -0.000000 7 6 0 1.288758 -2.266137 -0.000000 8 6 0 2.614169 -2.863801 -0.000000 9 6 0 2.722083 -4.215877 -0.000000 10 7 0 3.857981 -4.945350 -0.000000 11 6 0 3.826192 -6.396818 -0.000000 12 1 0 2.792376 -6.737901 -0.000000 13 1 0 4.322285 -6.803051 -0.887542 14 1 0 4.322285 -6.803051 0.887542 15 6 0 5.150898 -4.286218 -0.000000 16 1 0 5.940129 -5.036053 -0.000000 17 1 0 5.270413 -3.655069 -0.886609 18 1 0 5.270413 -3.655069 0.886609 19 1 0 1.801952 -4.790399 -0.000000 20 1 0 3.467638 -2.201738 -0.000000 21 8 0 0.224358 -2.856426 -0.000000 22 1 0 -0.465039 -0.502381 -0.880539 23 1 0 -0.465039 -0.502381 0.880539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514343 0.000000 3 H 2.146541 1.092611 0.000000 4 H 2.161197 1.091741 1.770483 0.000000 5 H 2.161197 1.091741 1.770483 1.770308 0.000000 6 O 1.440529 2.386388 3.339914 2.651205 2.651205 7 C 2.376808 3.654588 4.496028 3.943388 3.943388 8 C 3.655114 4.695241 5.661920 4.802131 4.802131 9 C 4.788948 5.963930 6.878504 6.101386 6.101386 10 N 6.045651 7.118147 8.084699 7.172110 7.172110 11 C 7.223849 8.404168 9.322512 8.500638 8.500638 12 H 7.064340 8.365647 9.204226 8.543561 8.543561 13 H 7.880626 9.025434 9.956148 9.182739 9.010008 14 H 7.880626 9.025434 9.956148 9.010008 9.182739 15 C 6.488714 7.313600 8.357776 7.239141 7.239141 16 H 7.574424 8.396990 9.444436 8.303444 8.303444 17 H 6.273297 6.985285 8.041533 6.984650 6.756196 18 H 6.273297 6.985285 8.041533 6.756196 6.984650 19 H 4.889720 6.229097 7.034090 6.468374 6.468374 20 H 3.909353 4.635813 5.687500 4.599226 4.599226 21 O 2.655328 4.141113 4.763061 4.571330 4.571330 22 H 1.091941 2.171629 2.509770 3.078554 2.521873 23 H 1.091941 2.171629 2.509770 2.521873 3.078554 6 7 8 9 10 6 O 0.000000 7 C 1.363370 0.000000 8 C 2.322846 1.453932 0.000000 9 C 3.577967 2.419898 1.356376 0.000000 10 N 4.747208 3.712020 2.424854 1.349961 0.000000 11 C 6.017835 4.847793 3.735132 2.444496 1.451816 12 H 6.004880 4.717790 3.878197 2.523004 2.085366 13 H 6.657054 5.529341 4.384414 3.168888 2.110536 14 H 6.657054 5.529341 4.384414 3.168888 2.110536 15 C 5.075449 4.358538 2.908309 2.429833 1.451237 16 H 6.163668 5.413658 3.972492 3.320920 2.084123 17 H 4.857517 4.309151 2.909950 2.755823 2.108522 18 H 4.857517 4.309151 2.909950 2.755823 2.108522 19 H 3.909861 2.575902 2.090809 1.084767 2.061860 20 H 2.469719 2.179832 1.080156 2.147698 2.771241 21 O 2.260776 1.217123 2.389823 2.843719 4.191279 22 H 2.071057 2.638558 3.979092 4.972238 6.261296 23 H 2.071057 2.638558 3.979092 4.972238 6.261296 11 12 13 14 15 11 C 0.000000 12 H 1.088629 0.000000 13 H 1.094927 1.769915 0.000000 14 H 1.094927 1.769915 1.775085 0.000000 15 C 2.491882 3.401966 2.794420 2.794420 0.000000 16 H 2.514042 3.578356 2.554884 2.554884 1.088641 17 H 3.223202 4.053467 3.287665 3.735820 1.094855 18 H 3.223202 4.053467 3.735820 3.287665 1.094855 19 H 2.584208 2.184881 3.345233 3.345233 3.386686 20 H 4.210375 4.586148 4.763427 4.763427 2.679258 21 O 5.050504 4.654092 5.758176 5.758176 5.129825 22 H 7.344004 7.089980 7.913089 8.108208 6.828727 23 H 7.344004 7.089980 8.108208 7.913089 6.828727 16 17 18 19 20 16 H 0.000000 17 H 1.772488 0.000000 18 H 1.772488 1.773218 0.000000 19 H 4.145463 3.755699 3.755699 0.000000 20 H 3.761191 2.479565 2.479565 3.078259 0.000000 21 O 6.117256 5.185226 5.185226 2.495808 3.308698 22 H 7.896564 6.544836 6.779208 4.929675 4.373684 23 H 7.896564 6.779208 6.544836 4.929675 4.373684 21 22 23 21 O 0.000000 22 H 2.606174 0.000000 23 H 2.606174 1.761078 0.000000 Stoichiometry C7H13NO2 Framework group CS[SG(C7H5NO2),X(H8)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.904153 2.670891 0.000000 2 6 0 3.415038 2.773182 0.000000 3 1 0 3.714747 3.823883 0.000000 4 1 0 3.839734 2.295652 0.885154 5 1 0 3.839734 2.295652 -0.885154 6 8 0 1.559878 1.272106 0.000000 7 6 0 0.226629 0.987106 0.000000 8 6 0 0.000000 -0.449054 0.000000 9 6 0 -1.275644 -0.910019 0.000000 10 7 0 -1.679430 -2.198177 0.000000 11 6 0 -3.087815 -2.550627 0.000000 12 1 0 -3.689676 -1.643501 0.000000 13 1 0 -3.348700 -3.136351 -0.887542 14 1 0 -3.348700 -3.136351 0.887542 15 6 0 -0.702410 -3.271267 0.000000 16 1 0 -1.217339 -4.230427 0.000000 17 1 0 -0.062098 -3.219952 -0.886609 18 1 0 -0.062098 -3.219952 0.886609 19 1 0 -2.072659 -0.174161 0.000000 20 1 0 0.863855 -1.097507 0.000000 21 8 0 -0.623672 1.857954 0.000000 22 1 0 1.464927 3.144247 -0.880539 23 1 0 1.464927 3.144247 0.880539 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9165388 0.4822191 0.4340117 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 259 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 109 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9324329223 Hartrees. NAtoms= 23 NActive= 23 NUniq= 19 SFac= 1.47D+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= 348 RedAO= T EigKep= 4.13D-06 NBF= 239 109 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 239 109 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385254/Gau-431904.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 0.000000 0.001618 Ang= 0.19 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -479.924975951 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000124918 0.000059966 0.000000000 2 6 0.000056095 -0.000071023 -0.000000000 3 1 0.000004307 -0.000005718 0.000000000 4 1 -0.000000118 0.000027765 0.000007084 5 1 -0.000000118 0.000027765 -0.000007084 6 8 0.000032621 0.000121395 0.000000000 7 6 -0.000145976 0.000056013 -0.000000000 8 6 0.000166943 -0.000069192 -0.000000000 9 6 0.000102796 -0.000086614 0.000000000 10 7 -0.000052035 -0.000063142 0.000000000 11 6 0.000003710 0.000047331 0.000000000 12 1 -0.000013375 0.000006726 -0.000000000 13 1 -0.000004225 0.000004090 0.000002958 14 1 -0.000004225 0.000004090 -0.000002958 15 6 0.000035435 0.000082801 0.000000000 16 1 -0.000035550 -0.000018622 0.000000000 17 1 -0.000014180 -0.000017376 0.000006167 18 1 -0.000014180 -0.000017376 -0.000006167 19 1 0.000016905 0.000028863 -0.000000000 20 1 -0.000061950 0.000019479 0.000000000 21 8 -0.000022769 -0.000090577 0.000000000 22 1 0.000037404 -0.000023323 0.000019243 23 1 0.000037404 -0.000023323 -0.000019243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166943 RMS 0.000047975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146673 RMS 0.000033409 Search for a local minimum. Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.97D-06 DEPred=-3.25D-06 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 5.48D-03 DXNew= 1.4270D+00 1.6444D-02 Trust test= 9.14D-01 RLast= 5.48D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00237 Eigenvalues --- 0.00237 0.00278 0.00369 0.00369 0.01789 Eigenvalues --- 0.01848 0.03293 0.05058 0.05407 0.05580 Eigenvalues --- 0.05692 0.06883 0.07001 0.07110 0.07115 Eigenvalues --- 0.10633 0.12850 0.13505 0.15536 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16051 0.16101 0.16704 0.21220 0.21718 Eigenvalues --- 0.22354 0.24204 0.24776 0.25114 0.25519 Eigenvalues --- 0.26106 0.28166 0.29680 0.30250 0.30787 Eigenvalues --- 0.33031 0.34640 0.34732 0.34794 0.34804 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35309 0.42147 Eigenvalues --- 0.46152 0.64323 0.81151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.19473566D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02539 -0.03311 0.00772 Iteration 1 RMS(Cart)= 0.00038609 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.54D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86169 -0.00001 -0.00000 -0.00010 -0.00010 2.86159 R2 2.72221 -0.00001 -0.00002 0.00004 0.00001 2.72222 R3 2.06347 -0.00003 -0.00000 -0.00006 -0.00007 2.06340 R4 2.06347 -0.00003 -0.00000 -0.00006 -0.00007 2.06340 R5 2.06473 -0.00001 0.00000 0.00001 0.00001 2.06475 R6 2.06309 0.00001 0.00000 0.00003 0.00003 2.06313 R7 2.06309 0.00001 0.00000 0.00003 0.00003 2.06313 R8 2.57640 0.00012 -0.00007 0.00029 0.00021 2.57661 R9 2.74753 0.00015 -0.00007 0.00045 0.00038 2.74792 R10 2.30003 0.00006 -0.00001 0.00007 0.00006 2.30008 R11 2.56318 0.00003 0.00002 0.00005 0.00007 2.56325 R12 2.04120 -0.00004 -0.00001 -0.00010 -0.00012 2.04108 R13 2.55106 -0.00010 0.00010 -0.00043 -0.00033 2.55073 R14 2.04991 -0.00003 -0.00001 -0.00007 -0.00008 2.04984 R15 2.74353 -0.00006 -0.00000 -0.00023 -0.00023 2.74331 R16 2.74244 -0.00001 -0.00003 -0.00002 -0.00005 2.74239 R17 2.05721 0.00001 -0.00000 0.00005 0.00005 2.05726 R18 2.06911 -0.00001 0.00000 -0.00001 -0.00001 2.06911 R19 2.06911 -0.00001 0.00000 -0.00001 -0.00001 2.06911 R20 2.05723 -0.00001 0.00001 -0.00002 -0.00002 2.05722 R21 2.06898 -0.00002 -0.00001 -0.00004 -0.00005 2.06893 R22 2.06898 -0.00002 -0.00001 -0.00004 -0.00005 2.06893 A1 1.87972 -0.00004 0.00000 -0.00019 -0.00019 1.87954 A2 1.95201 0.00004 0.00001 0.00027 0.00028 1.95229 A3 1.95201 0.00004 0.00001 0.00027 0.00028 1.95229 A4 1.90160 -0.00001 -0.00001 -0.00022 -0.00023 1.90138 A5 1.90160 -0.00001 -0.00001 -0.00022 -0.00023 1.90138 A6 1.87607 -0.00001 -0.00001 0.00006 0.00006 1.87613 A7 1.91626 -0.00002 0.00001 -0.00008 -0.00007 1.91619 A8 1.93754 0.00003 0.00001 0.00022 0.00023 1.93776 A9 1.93754 0.00003 0.00001 0.00022 0.00023 1.93776 A10 1.89011 -0.00001 -0.00001 -0.00018 -0.00019 1.88992 A11 1.89011 -0.00001 -0.00001 -0.00018 -0.00019 1.88992 A12 1.89094 -0.00002 -0.00000 -0.00002 -0.00002 1.89092 A13 2.02272 0.00002 -0.00004 0.00008 0.00004 2.02276 A14 1.93790 -0.00003 -0.00006 -0.00010 -0.00016 1.93774 A15 2.13366 0.00009 0.00004 0.00027 0.00031 2.13398 A16 2.21162 -0.00006 0.00002 -0.00017 -0.00015 2.21147 A17 2.07407 -0.00002 -0.00001 -0.00018 -0.00019 2.07387 A18 2.05820 -0.00004 -0.00002 -0.00033 -0.00035 2.05785 A19 2.15092 0.00007 0.00003 0.00052 0.00054 2.15146 A20 2.22131 0.00008 0.00007 0.00028 0.00035 2.22167 A21 2.04931 -0.00005 -0.00007 -0.00032 -0.00040 2.04892 A22 2.01256 -0.00002 0.00001 0.00004 0.00005 2.01260 A23 2.11977 -0.00003 0.00002 -0.00007 -0.00005 2.11972 A24 2.09926 -0.00001 0.00002 -0.00011 -0.00009 2.09917 A25 2.06415 0.00004 -0.00004 0.00019 0.00015 2.06430 A26 1.91138 -0.00002 -0.00002 -0.00007 -0.00009 1.91129 A27 1.94014 0.00000 0.00002 0.00004 0.00006 1.94020 A28 1.94014 0.00000 0.00002 0.00004 0.00006 1.94020 A29 1.89023 0.00001 -0.00001 -0.00002 -0.00003 1.89019 A30 1.89023 0.00001 -0.00001 -0.00002 -0.00003 1.89019 A31 1.89033 0.00000 -0.00001 0.00004 0.00003 1.89037 A32 1.91033 -0.00005 0.00002 -0.00027 -0.00024 1.91008 A33 1.93807 -0.00001 -0.00003 -0.00005 -0.00007 1.93800 A34 1.93807 -0.00001 -0.00003 -0.00005 -0.00007 1.93800 A35 1.89433 0.00003 0.00001 0.00010 0.00012 1.89445 A36 1.89433 0.00003 0.00001 0.00010 0.00012 1.89445 A37 1.88761 0.00002 0.00001 0.00017 0.00018 1.88778 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05223 -0.00001 -0.00000 -0.00013 -0.00014 -1.05236 D3 1.05223 0.00001 0.00000 0.00013 0.00014 1.05236 D4 1.05270 0.00002 0.00000 0.00023 0.00023 1.05293 D5 -3.14112 0.00001 -0.00000 0.00010 0.00010 -3.14103 D6 -1.03667 0.00003 0.00001 0.00036 0.00037 -1.03630 D7 -1.05270 -0.00002 -0.00000 -0.00023 -0.00023 -1.05293 D8 1.03667 -0.00003 -0.00001 -0.00036 -0.00037 1.03630 D9 3.14112 -0.00001 0.00000 -0.00010 -0.00010 3.14103 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.02099 0.00001 0.00001 0.00008 0.00009 -1.02090 D12 1.02099 -0.00001 -0.00001 -0.00008 -0.00009 1.02090 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 2.08799 -0.00000 -0.00001 -0.00005 -0.00006 2.08793 D29 -2.08799 0.00000 0.00001 0.00005 0.00006 -2.08793 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -1.05360 -0.00000 -0.00001 -0.00005 -0.00006 -1.05367 D32 1.05360 0.00000 0.00001 0.00005 0.00006 1.05367 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -1.05048 -0.00001 0.00001 -0.00007 -0.00006 -1.05054 D35 1.05048 0.00001 -0.00001 0.00007 0.00006 1.05054 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 2.09111 -0.00001 0.00001 -0.00007 -0.00006 2.09105 D38 -2.09111 0.00001 -0.00001 0.00007 0.00006 -2.09105 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001445 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-2.097435D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4405 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0926 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0917 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3634 -DE/DX = 0.0001 ! ! R9 R(7,8) 1.4539 -DE/DX = 0.0001 ! ! R10 R(7,21) 1.2171 -DE/DX = 0.0001 ! ! R11 R(8,9) 1.3564 -DE/DX = 0.0 ! ! R12 R(8,20) 1.0802 -DE/DX = 0.0 ! ! R13 R(9,10) 1.35 -DE/DX = -0.0001 ! ! R14 R(9,19) 1.0848 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4518 -DE/DX = -0.0001 ! ! R16 R(10,15) 1.4512 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0949 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0949 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0886 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0949 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.7002 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.8417 -DE/DX = 0.0 ! ! A3 A(2,1,23) 111.8417 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.9537 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.9537 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.4909 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.7938 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0126 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0126 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2955 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2955 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.343 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.8932 -DE/DX = 0.0 ! ! A14 A(6,7,8) 111.0336 -DE/DX = 0.0 ! ! A15 A(6,7,21) 122.2499 -DE/DX = 0.0001 ! ! A16 A(8,7,21) 126.7165 -DE/DX = -0.0001 ! ! A17 A(7,8,9) 118.8352 -DE/DX = 0.0 ! ! A18 A(7,8,20) 117.9262 -DE/DX = 0.0 ! ! A19 A(9,8,20) 123.2386 -DE/DX = 0.0001 ! ! A20 A(8,9,10) 127.2719 -DE/DX = 0.0001 ! ! A21 A(8,9,19) 117.417 -DE/DX = -0.0001 ! ! A22 A(10,9,19) 115.3111 -DE/DX = 0.0 ! ! A23 A(9,10,11) 121.4539 -DE/DX = 0.0 ! ! A24 A(9,10,15) 120.2788 -DE/DX = 0.0 ! ! A25 A(11,10,15) 118.2672 -DE/DX = 0.0 ! ! A26 A(10,11,12) 109.5137 -DE/DX = 0.0 ! ! A27 A(10,11,13) 111.1619 -DE/DX = 0.0 ! ! A28 A(10,11,14) 111.1619 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.302 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.302 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.3082 -DE/DX = 0.0 ! ! A32 A(10,15,16) 109.4537 -DE/DX = -0.0001 ! ! A33 A(10,15,17) 111.0434 -DE/DX = 0.0 ! ! A34 A(10,15,18) 111.0434 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.5373 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.5373 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.1519 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.2881 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.2881 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 60.315 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) -179.9731 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) -59.3969 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -60.315 -DE/DX = 0.0 ! ! D8 D(23,1,2,4) 59.3969 -DE/DX = 0.0 ! ! D9 D(23,1,2,5) 179.9731 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(22,1,6,7) -58.4985 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 58.4985 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,21) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,20) 0.0 -DE/DX = 0.0 ! ! D17 D(21,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(21,7,8,20) 180.0 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(7,8,9,19) 0.0 -DE/DX = 0.0 ! ! D21 D(20,8,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(20,8,9,19) 180.0 -DE/DX = 0.0 ! ! D23 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D24 D(8,9,10,15) 0.0 -DE/DX = 0.0 ! ! D25 D(19,9,10,11) 0.0 -DE/DX = 0.0 ! ! D26 D(19,9,10,15) 180.0 -DE/DX = 0.0 ! ! D27 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D28 D(9,10,11,13) 119.6329 -DE/DX = 0.0 ! ! D29 D(9,10,11,14) -119.6329 -DE/DX = 0.0 ! ! D30 D(15,10,11,12) 180.0 -DE/DX = 0.0 ! ! D31 D(15,10,11,13) -60.3671 -DE/DX = 0.0 ! ! D32 D(15,10,11,14) 60.3671 -DE/DX = 0.0 ! ! D33 D(9,10,15,16) 180.0 -DE/DX = 0.0 ! ! D34 D(9,10,15,17) -60.188 -DE/DX = 0.0 ! ! D35 D(9,10,15,18) 60.188 -DE/DX = 0.0 ! ! D36 D(11,10,15,16) 0.0 -DE/DX = 0.0 ! ! D37 D(11,10,15,17) 119.812 -DE/DX = 0.0 ! ! D38 D(11,10,15,18) -119.812 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107463 -0.203672 0.000000 2 6 0 0.407594 1.280631 0.000000 3 1 0 -0.526738 1.847042 0.000000 4 1 0 0.980287 1.564223 0.885154 5 1 0 0.980287 1.564223 -0.885154 6 8 0 1.365773 -0.904944 0.000000 7 6 0 1.288758 -2.266137 0.000000 8 6 0 2.614169 -2.863801 0.000000 9 6 0 2.722083 -4.215877 0.000000 10 7 0 3.857981 -4.945350 0.000000 11 6 0 3.826192 -6.396818 0.000000 12 1 0 2.792376 -6.737901 0.000000 13 1 0 4.322285 -6.803051 -0.887542 14 1 0 4.322285 -6.803051 0.887542 15 6 0 5.150898 -4.286218 0.000000 16 1 0 5.940129 -5.036053 0.000000 17 1 0 5.270413 -3.655069 -0.886609 18 1 0 5.270413 -3.655069 0.886609 19 1 0 1.801952 -4.790399 0.000000 20 1 0 3.467638 -2.201738 0.000000 21 8 0 0.224358 -2.856426 0.000000 22 1 0 -0.465039 -0.502381 -0.880539 23 1 0 -0.465039 -0.502381 0.880539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514343 0.000000 3 H 2.146541 1.092611 0.000000 4 H 2.161197 1.091741 1.770483 0.000000 5 H 2.161197 1.091741 1.770483 1.770308 0.000000 6 O 1.440529 2.386388 3.339914 2.651205 2.651205 7 C 2.376808 3.654588 4.496028 3.943388 3.943388 8 C 3.655114 4.695241 5.661920 4.802131 4.802131 9 C 4.788948 5.963930 6.878504 6.101386 6.101386 10 N 6.045651 7.118147 8.084699 7.172110 7.172110 11 C 7.223849 8.404168 9.322512 8.500638 8.500638 12 H 7.064340 8.365647 9.204226 8.543561 8.543561 13 H 7.880626 9.025434 9.956148 9.182739 9.010008 14 H 7.880626 9.025434 9.956148 9.010008 9.182739 15 C 6.488714 7.313600 8.357776 7.239141 7.239141 16 H 7.574424 8.396990 9.444436 8.303444 8.303444 17 H 6.273297 6.985285 8.041533 6.984650 6.756196 18 H 6.273297 6.985285 8.041533 6.756196 6.984650 19 H 4.889720 6.229097 7.034090 6.468374 6.468374 20 H 3.909353 4.635813 5.687500 4.599226 4.599226 21 O 2.655328 4.141113 4.763061 4.571330 4.571330 22 H 1.091941 2.171629 2.509770 3.078554 2.521873 23 H 1.091941 2.171629 2.509770 2.521873 3.078554 6 7 8 9 10 6 O 0.000000 7 C 1.363370 0.000000 8 C 2.322846 1.453932 0.000000 9 C 3.577967 2.419898 1.356376 0.000000 10 N 4.747208 3.712020 2.424854 1.349961 0.000000 11 C 6.017835 4.847793 3.735132 2.444496 1.451816 12 H 6.004880 4.717790 3.878197 2.523004 2.085366 13 H 6.657054 5.529341 4.384414 3.168888 2.110536 14 H 6.657054 5.529341 4.384414 3.168888 2.110536 15 C 5.075449 4.358538 2.908309 2.429833 1.451237 16 H 6.163668 5.413658 3.972492 3.320920 2.084123 17 H 4.857517 4.309151 2.909950 2.755823 2.108522 18 H 4.857517 4.309151 2.909950 2.755823 2.108522 19 H 3.909861 2.575902 2.090809 1.084767 2.061860 20 H 2.469719 2.179832 1.080156 2.147698 2.771241 21 O 2.260776 1.217123 2.389823 2.843719 4.191279 22 H 2.071057 2.638558 3.979092 4.972238 6.261296 23 H 2.071057 2.638558 3.979092 4.972238 6.261296 11 12 13 14 15 11 C 0.000000 12 H 1.088629 0.000000 13 H 1.094927 1.769915 0.000000 14 H 1.094927 1.769915 1.775085 0.000000 15 C 2.491882 3.401966 2.794420 2.794420 0.000000 16 H 2.514042 3.578356 2.554884 2.554884 1.088641 17 H 3.223202 4.053467 3.287665 3.735820 1.094855 18 H 3.223202 4.053467 3.735820 3.287665 1.094855 19 H 2.584208 2.184881 3.345233 3.345233 3.386686 20 H 4.210375 4.586148 4.763427 4.763427 2.679258 21 O 5.050504 4.654092 5.758176 5.758176 5.129825 22 H 7.344004 7.089980 7.913089 8.108208 6.828727 23 H 7.344004 7.089980 8.108208 7.913089 6.828727 16 17 18 19 20 16 H 0.000000 17 H 1.772488 0.000000 18 H 1.772488 1.773218 0.000000 19 H 4.145463 3.755699 3.755699 0.000000 20 H 3.761191 2.479565 2.479565 3.078259 0.000000 21 O 6.117256 5.185226 5.185226 2.495808 3.308698 22 H 7.896564 6.544836 6.779208 4.929675 4.373684 23 H 7.896564 6.779208 6.544836 4.929675 4.373684 21 22 23 21 O 0.000000 22 H 2.606174 0.000000 23 H 2.606174 1.761078 0.000000 Stoichiometry C7H13NO2 Framework group CS[SG(C7H5NO2),X(H8)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.904153 2.670891 0.000000 2 6 0 3.415038 2.773182 0.000000 3 1 0 3.714747 3.823883 0.000000 4 1 0 3.839734 2.295652 0.885154 5 1 0 3.839734 2.295652 -0.885154 6 8 0 1.559878 1.272106 0.000000 7 6 0 0.226629 0.987106 0.000000 8 6 0 -0.000000 -0.449054 0.000000 9 6 0 -1.275644 -0.910019 0.000000 10 7 0 -1.679430 -2.198177 0.000000 11 6 0 -3.087815 -2.550627 0.000000 12 1 0 -3.689676 -1.643501 0.000000 13 1 0 -3.348700 -3.136351 -0.887542 14 1 0 -3.348700 -3.136351 0.887542 15 6 0 -0.702410 -3.271267 0.000000 16 1 0 -1.217339 -4.230427 0.000000 17 1 0 -0.062098 -3.219952 -0.886609 18 1 0 -0.062098 -3.219952 0.886609 19 1 0 -2.072659 -0.174161 0.000000 20 1 0 0.863855 -1.097507 0.000000 21 8 0 -0.623672 1.857954 0.000000 22 1 0 1.464927 3.144247 -0.880539 23 1 0 1.464927 3.144247 0.880539 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9165388 0.4822191 0.4340117 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14399 -19.07989 -14.35900 -10.27542 -10.21968 Alpha occ. eigenvalues -- -10.21748 -10.21573 -10.21235 -10.15859 -10.15255 Alpha occ. eigenvalues -- -1.08015 -0.99233 -0.97379 -0.78846 -0.76108 Alpha occ. eigenvalues -- -0.74680 -0.69774 -0.63497 -0.58176 -0.54971 Alpha occ. eigenvalues -- -0.53127 -0.49419 -0.48703 -0.47842 -0.46797 Alpha occ. eigenvalues -- -0.44734 -0.42667 -0.42206 -0.40946 -0.40648 Alpha occ. eigenvalues -- -0.39663 -0.38332 -0.38068 -0.35569 -0.33994 Alpha occ. eigenvalues -- -0.32526 -0.28569 -0.25960 -0.21236 Alpha virt. eigenvalues -- -0.01886 -0.00836 0.01322 0.01727 0.03020 Alpha virt. eigenvalues -- 0.03434 0.03563 0.04242 0.04629 0.05045 Alpha virt. eigenvalues -- 0.05656 0.06065 0.07656 0.08000 0.08431 Alpha virt. eigenvalues -- 0.08478 0.09101 0.10001 0.10133 0.10788 Alpha virt. eigenvalues -- 0.11558 0.12342 0.12588 0.13519 0.13991 Alpha virt. eigenvalues -- 0.15556 0.15846 0.16689 0.17291 0.18165 Alpha virt. eigenvalues -- 0.18298 0.18742 0.19182 0.20252 0.20785 Alpha virt. eigenvalues -- 0.21129 0.21485 0.21819 0.21932 0.23018 Alpha virt. eigenvalues -- 0.23766 0.23983 0.24380 0.24506 0.25598 Alpha virt. eigenvalues -- 0.26310 0.26968 0.28094 0.28586 0.29592 Alpha virt. eigenvalues -- 0.29672 0.30734 0.31186 0.31808 0.31855 Alpha virt. eigenvalues -- 0.33984 0.35427 0.36475 0.37396 0.39320 Alpha virt. eigenvalues -- 0.39938 0.40414 0.40668 0.41798 0.43048 Alpha virt. eigenvalues -- 0.45110 0.45976 0.46468 0.48913 0.49955 Alpha virt. eigenvalues -- 0.50258 0.51148 0.51908 0.52877 0.55049 Alpha virt. eigenvalues -- 0.55390 0.56269 0.57014 0.57025 0.57822 Alpha virt. eigenvalues -- 0.58741 0.60158 0.60485 0.61693 0.62406 Alpha virt. eigenvalues -- 0.63371 0.64758 0.65280 0.65465 0.66237 Alpha virt. eigenvalues -- 0.66458 0.67930 0.69668 0.70767 0.71219 Alpha virt. eigenvalues -- 0.71915 0.73258 0.73882 0.75625 0.75721 Alpha virt. eigenvalues -- 0.77939 0.78025 0.79509 0.82137 0.84299 Alpha virt. eigenvalues -- 0.85516 0.86236 0.87606 0.88986 0.91051 Alpha virt. eigenvalues -- 0.91731 0.93512 0.93816 0.94505 0.97362 Alpha virt. eigenvalues -- 0.98071 0.99898 1.02102 1.02917 1.07666 Alpha virt. eigenvalues -- 1.07776 1.10050 1.10053 1.11237 1.11606 Alpha virt. eigenvalues -- 1.13976 1.14622 1.16568 1.17013 1.17894 Alpha virt. eigenvalues -- 1.20188 1.21183 1.22482 1.24354 1.24449 Alpha virt. eigenvalues -- 1.25379 1.26680 1.27829 1.29478 1.33036 Alpha virt. eigenvalues -- 1.33281 1.34625 1.39959 1.41427 1.42982 Alpha virt. eigenvalues -- 1.43759 1.44368 1.46195 1.46775 1.49623 Alpha virt. eigenvalues -- 1.51551 1.56646 1.57206 1.57792 1.60673 Alpha virt. eigenvalues -- 1.62099 1.66417 1.72550 1.72747 1.74313 Alpha virt. eigenvalues -- 1.75245 1.75410 1.76819 1.77404 1.77986 Alpha virt. eigenvalues -- 1.81530 1.83667 1.85745 1.86234 1.87510 Alpha virt. eigenvalues -- 1.90821 1.92774 1.95243 1.96057 2.03480 Alpha virt. eigenvalues -- 2.04641 2.08351 2.14318 2.14411 2.14918 Alpha virt. eigenvalues -- 2.18550 2.18785 2.19112 2.20825 2.23330 Alpha virt. eigenvalues -- 2.23363 2.26026 2.29132 2.31311 2.32887 Alpha virt. eigenvalues -- 2.32888 2.33857 2.34574 2.35256 2.39357 Alpha virt. eigenvalues -- 2.39841 2.41992 2.45342 2.48315 2.50303 Alpha virt. eigenvalues -- 2.51637 2.54320 2.59013 2.62549 2.65628 Alpha virt. eigenvalues -- 2.67560 2.68210 2.69026 2.69948 2.72164 Alpha virt. eigenvalues -- 2.75467 2.76995 2.78535 2.79179 2.81765 Alpha virt. eigenvalues -- 2.84120 2.87550 2.90283 2.91306 2.94625 Alpha virt. eigenvalues -- 2.98817 3.01529 3.10378 3.10738 3.16733 Alpha virt. eigenvalues -- 3.16861 3.18036 3.20455 3.22973 3.23348 Alpha virt. eigenvalues -- 3.25297 3.28940 3.30169 3.31604 3.33756 Alpha virt. eigenvalues -- 3.35469 3.36982 3.39343 3.39401 3.40387 Alpha virt. eigenvalues -- 3.42153 3.43702 3.44999 3.48841 3.49473 Alpha virt. eigenvalues -- 3.50693 3.53937 3.56019 3.57113 3.60253 Alpha virt. eigenvalues -- 3.61822 3.62990 3.64591 3.67334 3.71094 Alpha virt. eigenvalues -- 3.73249 3.75715 3.76695 3.79991 3.83440 Alpha virt. eigenvalues -- 3.92716 3.93877 3.98602 4.01719 4.06589 Alpha virt. eigenvalues -- 4.11930 4.17287 4.19701 4.21644 4.23892 Alpha virt. eigenvalues -- 4.24004 4.25416 4.26155 4.48341 4.51515 Alpha virt. eigenvalues -- 4.81045 5.01967 5.02706 5.09638 5.10280 Alpha virt. eigenvalues -- 5.13179 5.18922 5.32728 5.40027 5.48348 Alpha virt. eigenvalues -- 5.56380 5.76409 5.85844 6.13335 6.80303 Alpha virt. eigenvalues -- 6.93309 6.97161 7.02874 7.08194 7.14439 Alpha virt. eigenvalues -- 7.26042 7.30162 7.48434 7.53946 23.88427 Alpha virt. eigenvalues -- 23.94021 24.01699 24.03596 24.07521 24.09173 Alpha virt. eigenvalues -- 24.21553 35.58993 50.03516 50.06592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265353 0.086929 -0.057521 -0.029732 -0.029732 0.128497 2 C 0.086929 5.221791 0.416046 0.414834 0.414834 -0.054006 3 H -0.057521 0.416046 0.562975 -0.028257 -0.028257 0.011498 4 H -0.029732 0.414834 -0.028257 0.564763 -0.033145 -0.001309 5 H -0.029732 0.414834 -0.028257 -0.033145 0.564763 -0.001309 6 O 0.128497 -0.054006 0.011498 -0.001309 -0.001309 8.424100 7 C 0.090900 0.073462 0.004886 -0.005398 -0.005398 0.162837 8 C -0.392242 -0.013379 0.002937 0.000428 0.000428 -0.110330 9 C -0.043546 0.010555 -0.000022 -0.000802 -0.000802 0.036818 10 N 0.000469 -0.000292 0.000000 -0.000001 -0.000001 -0.000073 11 C 0.000806 -0.000151 -0.000001 -0.000001 -0.000001 0.000890 12 H -0.000020 -0.000003 0.000000 -0.000000 -0.000000 0.000004 13 H -0.000009 -0.000000 0.000000 0.000000 -0.000000 -0.000004 14 H -0.000009 -0.000000 0.000000 -0.000000 0.000000 -0.000004 15 C -0.005870 0.000692 0.000005 -0.000003 -0.000003 -0.000688 16 H 0.000002 -0.000007 -0.000000 0.000000 0.000000 0.000024 17 H 0.000019 0.000048 -0.000000 0.000000 -0.000000 -0.000105 18 H 0.000019 0.000048 -0.000000 -0.000000 0.000000 -0.000105 19 H 0.002560 -0.000160 -0.000000 0.000000 0.000000 0.000701 20 H 0.009519 -0.001346 -0.000001 -0.000001 -0.000001 0.010232 21 O -0.086653 0.005814 0.000493 -0.000188 -0.000188 -0.075815 22 H 0.436577 -0.040563 -0.003427 0.007161 -0.007872 -0.038957 23 H 0.436577 -0.040563 -0.003427 -0.007872 0.007161 -0.038957 7 8 9 10 11 12 1 C 0.090900 -0.392242 -0.043546 0.000469 0.000806 -0.000020 2 C 0.073462 -0.013379 0.010555 -0.000292 -0.000151 -0.000003 3 H 0.004886 0.002937 -0.000022 0.000000 -0.000001 0.000000 4 H -0.005398 0.000428 -0.000802 -0.000001 -0.000001 -0.000000 5 H -0.005398 0.000428 -0.000802 -0.000001 -0.000001 -0.000000 6 O 0.162837 -0.110330 0.036818 -0.000073 0.000890 0.000004 7 C 6.861542 -1.670539 -0.093385 -0.033097 0.028204 0.000747 8 C -1.670539 7.738596 0.133378 -0.152411 -0.063053 0.008510 9 C -0.093385 0.133378 5.537917 0.351268 -0.112224 0.014027 10 N -0.033097 -0.152411 0.351268 6.456907 0.338703 -0.052930 11 C 0.028204 -0.063053 -0.112224 0.338703 4.929992 0.400148 12 H 0.000747 0.008510 0.014027 -0.052930 0.400148 0.546759 13 H -0.002162 0.003499 -0.012841 -0.047376 0.419460 -0.024483 14 H -0.002162 0.003499 -0.012841 -0.047376 0.419460 -0.024483 15 C -0.119895 0.138159 -0.131286 0.340899 -0.050572 -0.000786 16 H 0.001050 -0.007715 0.008179 -0.033373 0.012663 0.000736 17 H 0.000765 0.027710 -0.021204 -0.048237 -0.002568 -0.000423 18 H 0.000765 0.027710 -0.021204 -0.048237 -0.002568 -0.000423 19 H 0.022181 0.011808 0.376605 -0.077604 -0.016782 0.008049 20 H 0.062092 0.367917 -0.101519 -0.006686 0.000131 0.000078 21 O 0.389872 0.008427 -0.015295 0.005402 0.003283 -0.000197 22 H -0.019784 0.018539 -0.004615 -0.000032 -0.000037 0.000000 23 H -0.019784 0.018539 -0.004615 -0.000032 -0.000037 0.000000 13 14 15 16 17 18 1 C -0.000009 -0.000009 -0.005870 0.000002 0.000019 0.000019 2 C -0.000000 -0.000000 0.000692 -0.000007 0.000048 0.000048 3 H 0.000000 0.000000 0.000005 -0.000000 -0.000000 -0.000000 4 H 0.000000 -0.000000 -0.000003 0.000000 0.000000 -0.000000 5 H -0.000000 0.000000 -0.000003 0.000000 -0.000000 0.000000 6 O -0.000004 -0.000004 -0.000688 0.000024 -0.000105 -0.000105 7 C -0.002162 -0.002162 -0.119895 0.001050 0.000765 0.000765 8 C 0.003499 0.003499 0.138159 -0.007715 0.027710 0.027710 9 C -0.012841 -0.012841 -0.131286 0.008179 -0.021204 -0.021204 10 N -0.047376 -0.047376 0.340899 -0.033373 -0.048237 -0.048237 11 C 0.419460 0.419460 -0.050572 0.012663 -0.002568 -0.002568 12 H -0.024483 -0.024483 -0.000786 0.000736 -0.000423 -0.000423 13 H 0.586050 -0.056357 0.003045 -0.000114 0.003716 -0.001735 14 H -0.056357 0.586050 0.003045 -0.000114 -0.001735 0.003716 15 C 0.003045 0.003045 4.923340 0.391875 0.416231 0.416231 16 H -0.000114 -0.000114 0.391875 0.552059 -0.025121 -0.025121 17 H 0.003716 -0.001735 0.416231 -0.025121 0.568388 -0.048421 18 H -0.001735 0.003716 0.416231 -0.025121 -0.048421 0.568388 19 H 0.000344 0.000344 0.004102 -0.000166 -0.000162 -0.000162 20 H 0.000027 0.000027 -0.006199 0.000278 -0.001311 -0.001311 21 O -0.000009 -0.000009 -0.002228 0.000011 -0.000045 -0.000045 22 H 0.000000 -0.000000 0.000043 -0.000000 0.000001 -0.000001 23 H -0.000000 0.000000 0.000043 -0.000000 -0.000001 0.000001 19 20 21 22 23 1 C 0.002560 0.009519 -0.086653 0.436577 0.436577 2 C -0.000160 -0.001346 0.005814 -0.040563 -0.040563 3 H -0.000000 -0.000001 0.000493 -0.003427 -0.003427 4 H 0.000000 -0.000001 -0.000188 0.007161 -0.007872 5 H 0.000000 -0.000001 -0.000188 -0.007872 0.007161 6 O 0.000701 0.010232 -0.075815 -0.038957 -0.038957 7 C 0.022181 0.062092 0.389872 -0.019784 -0.019784 8 C 0.011808 0.367917 0.008427 0.018539 0.018539 9 C 0.376605 -0.101519 -0.015295 -0.004615 -0.004615 10 N -0.077604 -0.006686 0.005402 -0.000032 -0.000032 11 C -0.016782 0.000131 0.003283 -0.000037 -0.000037 12 H 0.008049 0.000078 -0.000197 0.000000 0.000000 13 H 0.000344 0.000027 -0.000009 0.000000 -0.000000 14 H 0.000344 0.000027 -0.000009 -0.000000 0.000000 15 C 0.004102 -0.006199 -0.002228 0.000043 0.000043 16 H -0.000166 0.000278 0.000011 -0.000000 -0.000000 17 H -0.000162 -0.001311 -0.000045 0.000001 -0.000001 18 H -0.000162 -0.001311 -0.000045 -0.000001 0.000001 19 H 0.535712 0.007070 0.009556 0.000010 0.000010 20 H 0.007070 0.582024 0.002799 0.000038 0.000038 21 O 0.009556 0.002799 8.272275 -0.000380 -0.000380 22 H 0.000010 0.000038 -0.000380 0.575867 -0.044986 23 H 0.000010 0.000038 -0.000380 -0.044986 0.575867 Mulliken charges: 1 1 C 0.187108 2 C -0.494584 3 H 0.122073 4 H 0.119524 5 H 0.119524 6 O -0.453941 7 C 0.272302 8 C -0.100415 9 C 0.107452 10 N 0.054110 11 C -0.305743 12 H 0.124691 13 H 0.128949 14 H 0.128949 15 C -0.320183 16 H 0.124856 17 H 0.132454 18 H 0.132454 19 H 0.115985 20 H 0.076101 21 O -0.516499 22 H 0.122417 23 H 0.122417 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.431941 2 C -0.133463 6 O -0.453941 7 C 0.272302 8 C -0.024314 9 C 0.223437 10 N 0.054110 11 C 0.076846 15 C 0.069581 21 O -0.516499 Electronic spatial extent (au): = 2577.9724 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7637 Y= -4.0035 Z= 0.0000 Tot= 4.0757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6903 YY= -52.5355 ZZ= -62.9261 XY= 11.2424 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0269 YY= 4.1818 ZZ= -6.2088 XY= 11.2424 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.3584 YYY= -22.2903 ZZZ= 0.0000 XYY= 3.5893 XXY= -8.6750 XXZ= -0.0000 XZZ= 1.7287 YZZ= 3.4394 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1414.8112 YYYY= -1768.3812 ZZZZ= -95.0380 XXXY= -578.7911 XXXZ= -0.0000 YYYX= -531.4604 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -506.4387 XXZZ= -261.7979 YYZZ= -330.3027 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -210.2144 N-N= 5.249324329223D+02 E-N=-2.169975538398D+03 KE= 4.779581856777D+02 Symmetry A' KE= 4.559146860730D+02 Symmetry A" KE= 2.204349960471D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\23-M ay-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H13O2N ethyl (E)-3-(dime thylamino)acrylate Cs\\0,1\C,0.107463421,-0.2036721641,0.\C,0.40759418 47,1.2806312789,0.\H,-0.5267380961,1.8470419215,0.\H,0.9802868341,1.56 4223242,0.8851542025\H,0.9802868341,1.564223242,-0.8851542025\O,1.3657 726035,-0.9049443303,0.\C,1.2887576978,-2.2661370125,0.\C,2.6141694784 ,-2.8638006575,0.\C,2.7220834561,-4.215876508,0.\N,3.8579810922,-4.945 3501056,0.\C,3.8261923599,-6.3968176965,0.\H,2.7923764302,-6.737901138 2,0.\H,4.3222854165,-6.8030513486,-0.8875424001\H,4.3222854165,-6.8030 513486,0.8875424001\C,5.150898057,-4.2862177087,0.\H,5.9401292881,-5.0 360532982,0.\H,5.2704125486,-3.6550687906,-0.88660877\H,5.2704125486,- 3.6550687906,0.88660877\H,1.8019515905,-4.7903994138,0.\H,3.4676380965 ,-2.2017376939,0.\O,0.2243580505,-2.8564255849,0.\H,-0.4650391539,-0.5 023810451,-0.8805387729\H,-0.4650391539,-0.5023810451,0.8805387729\\Ve rsion=ES64L-G16RevC.01\State=1-A'\HF=-479.924976\RMSD=1.475e-09\RMSF=4 .797e-05\Dipole=1.4399167,-0.7055568,0.\Quadrupole=-1.2584229,5.874491 7,-4.6160688,-7.601653,0.,0.\PG=CS [SG(C7H5N1O2),X(H8)]\\@ The archive entry for this job was punched. THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 38 minutes 55.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 28.5 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat May 23 09:32:51 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385254/Gau-431904.chk" ----------------------------------------------- C7H13O2N ethyl (E)-3-(dimethylamino)acrylate Cs ----------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.107463421,-0.2036721641,0. C,0,0.4075941847,1.2806312789,0. H,0,-0.5267380961,1.8470419215,0. H,0,0.9802868341,1.564223242,0.8851542025 H,0,0.9802868341,1.564223242,-0.8851542025 O,0,1.3657726035,-0.9049443303,0. C,0,1.2887576978,-2.2661370125,0. C,0,2.6141694784,-2.8638006575,0. C,0,2.7220834561,-4.215876508,0. N,0,3.8579810922,-4.9453501056,0. C,0,3.8261923599,-6.3968176965,0. H,0,2.7923764302,-6.7379011382,0. H,0,4.3222854165,-6.8030513486,-0.8875424001 H,0,4.3222854165,-6.8030513486,0.8875424001 C,0,5.150898057,-4.2862177087,0. H,0,5.9401292881,-5.0360532982,0. H,0,5.2704125486,-3.6550687906,-0.88660877 H,0,5.2704125486,-3.6550687906,0.88660877 H,0,1.8019515905,-4.7903994138,0. H,0,3.4676380965,-2.2017376939,0. O,0,0.2243580505,-2.8564255849,0. H,0,-0.4650391539,-0.5023810451,-0.8805387729 H,0,-0.4650391539,-0.5023810451,0.8805387729 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4405 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0919 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0926 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0917 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3634 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4539 calculate D2E/DX2 analytically ! ! R10 R(7,21) 1.2171 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.3564 calculate D2E/DX2 analytically ! ! R12 R(8,20) 1.0802 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.35 calculate D2E/DX2 analytically ! ! R14 R(9,19) 1.0848 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4518 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.4512 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0886 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0949 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0886 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0949 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.0949 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.7002 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 111.8417 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 111.8417 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 108.9537 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 108.9537 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.4909 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.7938 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.0126 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.0126 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.2955 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.2955 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.343 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 115.8932 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 111.0336 calculate D2E/DX2 analytically ! ! A15 A(6,7,21) 122.2499 calculate D2E/DX2 analytically ! ! A16 A(8,7,21) 126.7165 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 118.8352 calculate D2E/DX2 analytically ! ! A18 A(7,8,20) 117.9262 calculate D2E/DX2 analytically ! ! A19 A(9,8,20) 123.2386 calculate D2E/DX2 analytically ! ! A20 A(8,9,10) 127.2719 calculate D2E/DX2 analytically ! ! A21 A(8,9,19) 117.417 calculate D2E/DX2 analytically ! ! A22 A(10,9,19) 115.3111 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 121.4539 calculate D2E/DX2 analytically ! ! A24 A(9,10,15) 120.2788 calculate D2E/DX2 analytically ! ! A25 A(11,10,15) 118.2672 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 109.5137 calculate D2E/DX2 analytically ! ! A27 A(10,11,13) 111.1619 calculate D2E/DX2 analytically ! ! A28 A(10,11,14) 111.1619 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.302 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.302 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.3082 calculate D2E/DX2 analytically ! ! A32 A(10,15,16) 109.4537 calculate D2E/DX2 analytically ! ! A33 A(10,15,17) 111.0434 calculate D2E/DX2 analytically ! ! A34 A(10,15,18) 111.0434 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 108.5373 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.5373 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.1519 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.2881 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.2881 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 60.315 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,4) -179.9731 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,5) -59.3969 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -60.315 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,4) 59.3969 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,5) 179.9731 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(22,1,6,7) -58.4985 calculate D2E/DX2 analytically ! ! D12 D(23,1,6,7) 58.4985 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,21) 0.0 calculate D2E/DX2 analytically ! ! D15 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D16 D(6,7,8,20) 0.0 calculate D2E/DX2 analytically ! ! D17 D(21,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D18 D(21,7,8,20) 180.0 calculate D2E/DX2 analytically ! ! D19 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D20 D(7,8,9,19) 0.0 calculate D2E/DX2 analytically ! ! D21 D(20,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(20,8,9,19) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,9,10,15) 0.0 calculate D2E/DX2 analytically ! ! D25 D(19,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D26 D(19,9,10,15) 180.0 calculate D2E/DX2 analytically ! ! D27 D(9,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D28 D(9,10,11,13) 119.6329 calculate D2E/DX2 analytically ! ! D29 D(9,10,11,14) -119.6329 calculate D2E/DX2 analytically ! ! D30 D(15,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D31 D(15,10,11,13) -60.3671 calculate D2E/DX2 analytically ! ! D32 D(15,10,11,14) 60.3671 calculate D2E/DX2 analytically ! ! D33 D(9,10,15,16) 180.0 calculate D2E/DX2 analytically ! ! D34 D(9,10,15,17) -60.188 calculate D2E/DX2 analytically ! ! D35 D(9,10,15,18) 60.188 calculate D2E/DX2 analytically ! ! D36 D(11,10,15,16) 0.0 calculate D2E/DX2 analytically ! ! D37 D(11,10,15,17) 119.812 calculate D2E/DX2 analytically ! ! D38 D(11,10,15,18) -119.812 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 0.107463 -0.203672 0.000000 2 6 0 0.407594 1.280631 0.000000 3 1 0 -0.526738 1.847042 0.000000 4 1 0 0.980287 1.564223 0.885154 5 1 0 0.980287 1.564223 -0.885154 6 8 0 1.365773 -0.904944 0.000000 7 6 0 1.288758 -2.266137 0.000000 8 6 0 2.614169 -2.863801 0.000000 9 6 0 2.722083 -4.215877 0.000000 10 7 0 3.857981 -4.945350 0.000000 11 6 0 3.826192 -6.396818 0.000000 12 1 0 2.792376 -6.737901 0.000000 13 1 0 4.322285 -6.803051 -0.887542 14 1 0 4.322285 -6.803051 0.887542 15 6 0 5.150898 -4.286218 0.000000 16 1 0 5.940129 -5.036053 0.000000 17 1 0 5.270413 -3.655069 -0.886609 18 1 0 5.270413 -3.655069 0.886609 19 1 0 1.801952 -4.790399 0.000000 20 1 0 3.467638 -2.201738 0.000000 21 8 0 0.224358 -2.856426 0.000000 22 1 0 -0.465039 -0.502381 -0.880539 23 1 0 -0.465039 -0.502381 0.880539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514343 0.000000 3 H 2.146541 1.092611 0.000000 4 H 2.161197 1.091741 1.770483 0.000000 5 H 2.161197 1.091741 1.770483 1.770308 0.000000 6 O 1.440529 2.386388 3.339914 2.651205 2.651205 7 C 2.376808 3.654588 4.496028 3.943388 3.943388 8 C 3.655114 4.695241 5.661920 4.802131 4.802131 9 C 4.788948 5.963930 6.878504 6.101386 6.101386 10 N 6.045651 7.118147 8.084699 7.172110 7.172110 11 C 7.223849 8.404168 9.322512 8.500638 8.500638 12 H 7.064340 8.365647 9.204226 8.543561 8.543561 13 H 7.880626 9.025434 9.956148 9.182739 9.010008 14 H 7.880626 9.025434 9.956148 9.010008 9.182739 15 C 6.488714 7.313600 8.357776 7.239141 7.239141 16 H 7.574424 8.396990 9.444436 8.303444 8.303444 17 H 6.273297 6.985285 8.041533 6.984650 6.756196 18 H 6.273297 6.985285 8.041533 6.756196 6.984650 19 H 4.889720 6.229097 7.034090 6.468374 6.468374 20 H 3.909353 4.635813 5.687500 4.599226 4.599226 21 O 2.655328 4.141113 4.763061 4.571330 4.571330 22 H 1.091941 2.171629 2.509770 3.078554 2.521873 23 H 1.091941 2.171629 2.509770 2.521873 3.078554 6 7 8 9 10 6 O 0.000000 7 C 1.363370 0.000000 8 C 2.322846 1.453932 0.000000 9 C 3.577967 2.419898 1.356376 0.000000 10 N 4.747208 3.712020 2.424854 1.349961 0.000000 11 C 6.017835 4.847793 3.735132 2.444496 1.451816 12 H 6.004880 4.717790 3.878197 2.523004 2.085366 13 H 6.657054 5.529341 4.384414 3.168888 2.110536 14 H 6.657054 5.529341 4.384414 3.168888 2.110536 15 C 5.075449 4.358538 2.908309 2.429833 1.451237 16 H 6.163668 5.413658 3.972492 3.320920 2.084123 17 H 4.857517 4.309151 2.909950 2.755823 2.108522 18 H 4.857517 4.309151 2.909950 2.755823 2.108522 19 H 3.909861 2.575902 2.090809 1.084767 2.061860 20 H 2.469719 2.179832 1.080156 2.147698 2.771241 21 O 2.260776 1.217123 2.389823 2.843719 4.191279 22 H 2.071057 2.638558 3.979092 4.972238 6.261296 23 H 2.071057 2.638558 3.979092 4.972238 6.261296 11 12 13 14 15 11 C 0.000000 12 H 1.088629 0.000000 13 H 1.094927 1.769915 0.000000 14 H 1.094927 1.769915 1.775085 0.000000 15 C 2.491882 3.401966 2.794420 2.794420 0.000000 16 H 2.514042 3.578356 2.554884 2.554884 1.088641 17 H 3.223202 4.053467 3.287665 3.735820 1.094855 18 H 3.223202 4.053467 3.735820 3.287665 1.094855 19 H 2.584208 2.184881 3.345233 3.345233 3.386686 20 H 4.210375 4.586148 4.763427 4.763427 2.679258 21 O 5.050504 4.654092 5.758176 5.758176 5.129825 22 H 7.344004 7.089980 7.913089 8.108208 6.828727 23 H 7.344004 7.089980 8.108208 7.913089 6.828727 16 17 18 19 20 16 H 0.000000 17 H 1.772488 0.000000 18 H 1.772488 1.773218 0.000000 19 H 4.145463 3.755699 3.755699 0.000000 20 H 3.761191 2.479565 2.479565 3.078259 0.000000 21 O 6.117256 5.185226 5.185226 2.495808 3.308698 22 H 7.896564 6.544836 6.779208 4.929675 4.373684 23 H 7.896564 6.779208 6.544836 4.929675 4.373684 21 22 23 21 O 0.000000 22 H 2.606174 0.000000 23 H 2.606174 1.761078 0.000000 Stoichiometry C7H13NO2 Framework group CS[SG(C7H5NO2),X(H8)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.904153 2.670891 0.000000 2 6 0 3.415038 2.773182 0.000000 3 1 0 3.714747 3.823883 0.000000 4 1 0 3.839734 2.295652 0.885154 5 1 0 3.839734 2.295652 -0.885154 6 8 0 1.559878 1.272106 0.000000 7 6 0 0.226629 0.987106 0.000000 8 6 0 -0.000000 -0.449054 0.000000 9 6 0 -1.275644 -0.910019 0.000000 10 7 0 -1.679430 -2.198177 0.000000 11 6 0 -3.087815 -2.550627 0.000000 12 1 0 -3.689676 -1.643501 0.000000 13 1 0 -3.348700 -3.136351 -0.887542 14 1 0 -3.348700 -3.136351 0.887542 15 6 0 -0.702410 -3.271267 0.000000 16 1 0 -1.217339 -4.230427 0.000000 17 1 0 -0.062098 -3.219952 -0.886609 18 1 0 -0.062098 -3.219952 0.886609 19 1 0 -2.072659 -0.174161 0.000000 20 1 0 0.863855 -1.097507 0.000000 21 8 0 -0.623672 1.857954 0.000000 22 1 0 1.464927 3.144247 -0.880539 23 1 0 1.464927 3.144247 0.880539 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9165388 0.4822191 0.4340117 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 259 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 109 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9324329223 Hartrees. NAtoms= 23 NActive= 23 NUniq= 19 SFac= 1.47D+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= 348 RedAO= T EigKep= 4.13D-06 NBF= 239 109 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 239 109 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385254/Gau-431904.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -479.924975951 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 348 NBasis= 348 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 348 NOA= 39 NOB= 39 NVA= 309 NVB= 309 **** Warning!!: The largest alpha MO coefficient is 0.11249254D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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 symmetry-blocked form, NReq=2784529083. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 60. 60 vectors produced by pass 0 Test12= 2.01D-14 1.67D-09 XBig12= 1.09D+02 6.02D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.01D-14 1.67D-09 XBig12= 3.19D+01 1.40D+00. 60 vectors produced by pass 2 Test12= 2.01D-14 1.67D-09 XBig12= 5.89D-01 9.44D-02. 60 vectors produced by pass 3 Test12= 2.01D-14 1.67D-09 XBig12= 2.68D-03 7.22D-03. 60 vectors produced by pass 4 Test12= 2.01D-14 1.67D-09 XBig12= 7.42D-06 2.57D-04. 54 vectors produced by pass 5 Test12= 2.01D-14 1.67D-09 XBig12= 1.10D-08 1.12D-05. 15 vectors produced by pass 6 Test12= 2.01D-14 1.67D-09 XBig12= 1.31D-11 3.99D-07. 3 vectors produced by pass 7 Test12= 2.01D-14 1.67D-09 XBig12= 1.70D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 372 with 60 vectors. Isotropic polarizability for W= 0.000000 112.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14399 -19.07989 -14.35900 -10.27542 -10.21968 Alpha occ. eigenvalues -- -10.21748 -10.21573 -10.21235 -10.15859 -10.15255 Alpha occ. eigenvalues -- -1.08015 -0.99233 -0.97379 -0.78846 -0.76108 Alpha occ. eigenvalues -- -0.74680 -0.69774 -0.63497 -0.58176 -0.54971 Alpha occ. eigenvalues -- -0.53127 -0.49419 -0.48703 -0.47842 -0.46797 Alpha occ. eigenvalues -- -0.44734 -0.42667 -0.42206 -0.40946 -0.40648 Alpha occ. eigenvalues -- -0.39663 -0.38332 -0.38068 -0.35569 -0.33994 Alpha occ. eigenvalues -- -0.32526 -0.28569 -0.25960 -0.21236 Alpha virt. eigenvalues -- -0.01886 -0.00836 0.01322 0.01727 0.03020 Alpha virt. eigenvalues -- 0.03434 0.03563 0.04242 0.04629 0.05045 Alpha virt. eigenvalues -- 0.05656 0.06065 0.07656 0.08000 0.08431 Alpha virt. eigenvalues -- 0.08478 0.09101 0.10001 0.10133 0.10788 Alpha virt. eigenvalues -- 0.11558 0.12342 0.12588 0.13519 0.13991 Alpha virt. eigenvalues -- 0.15556 0.15846 0.16689 0.17291 0.18165 Alpha virt. eigenvalues -- 0.18298 0.18742 0.19182 0.20252 0.20785 Alpha virt. eigenvalues -- 0.21129 0.21485 0.21819 0.21932 0.23018 Alpha virt. eigenvalues -- 0.23766 0.23983 0.24380 0.24506 0.25598 Alpha virt. eigenvalues -- 0.26310 0.26968 0.28094 0.28586 0.29592 Alpha virt. eigenvalues -- 0.29672 0.30734 0.31186 0.31808 0.31855 Alpha virt. eigenvalues -- 0.33984 0.35427 0.36475 0.37396 0.39320 Alpha virt. eigenvalues -- 0.39938 0.40414 0.40668 0.41798 0.43048 Alpha virt. eigenvalues -- 0.45110 0.45976 0.46468 0.48913 0.49955 Alpha virt. eigenvalues -- 0.50258 0.51148 0.51908 0.52877 0.55049 Alpha virt. eigenvalues -- 0.55390 0.56269 0.57014 0.57025 0.57822 Alpha virt. eigenvalues -- 0.58741 0.60158 0.60485 0.61693 0.62406 Alpha virt. eigenvalues -- 0.63371 0.64758 0.65280 0.65465 0.66237 Alpha virt. eigenvalues -- 0.66458 0.67930 0.69668 0.70767 0.71219 Alpha virt. eigenvalues -- 0.71915 0.73258 0.73882 0.75625 0.75721 Alpha virt. eigenvalues -- 0.77939 0.78025 0.79509 0.82137 0.84299 Alpha virt. eigenvalues -- 0.85516 0.86236 0.87606 0.88986 0.91051 Alpha virt. eigenvalues -- 0.91731 0.93512 0.93816 0.94505 0.97362 Alpha virt. eigenvalues -- 0.98071 0.99898 1.02102 1.02917 1.07666 Alpha virt. eigenvalues -- 1.07776 1.10050 1.10053 1.11237 1.11606 Alpha virt. eigenvalues -- 1.13976 1.14622 1.16568 1.17013 1.17894 Alpha virt. eigenvalues -- 1.20188 1.21183 1.22482 1.24354 1.24449 Alpha virt. eigenvalues -- 1.25379 1.26680 1.27829 1.29478 1.33036 Alpha virt. eigenvalues -- 1.33281 1.34625 1.39959 1.41427 1.42982 Alpha virt. eigenvalues -- 1.43759 1.44368 1.46195 1.46775 1.49623 Alpha virt. eigenvalues -- 1.51551 1.56646 1.57206 1.57792 1.60673 Alpha virt. eigenvalues -- 1.62099 1.66417 1.72550 1.72747 1.74313 Alpha virt. eigenvalues -- 1.75245 1.75410 1.76819 1.77404 1.77986 Alpha virt. eigenvalues -- 1.81530 1.83667 1.85745 1.86234 1.87510 Alpha virt. eigenvalues -- 1.90821 1.92774 1.95243 1.96057 2.03480 Alpha virt. eigenvalues -- 2.04641 2.08351 2.14318 2.14411 2.14918 Alpha virt. eigenvalues -- 2.18550 2.18785 2.19112 2.20825 2.23330 Alpha virt. eigenvalues -- 2.23363 2.26026 2.29132 2.31311 2.32887 Alpha virt. eigenvalues -- 2.32888 2.33857 2.34574 2.35256 2.39357 Alpha virt. eigenvalues -- 2.39841 2.41992 2.45342 2.48315 2.50303 Alpha virt. eigenvalues -- 2.51637 2.54320 2.59013 2.62549 2.65628 Alpha virt. eigenvalues -- 2.67560 2.68210 2.69026 2.69948 2.72164 Alpha virt. eigenvalues -- 2.75467 2.76995 2.78535 2.79179 2.81765 Alpha virt. eigenvalues -- 2.84120 2.87550 2.90283 2.91306 2.94625 Alpha virt. eigenvalues -- 2.98817 3.01529 3.10378 3.10738 3.16733 Alpha virt. eigenvalues -- 3.16861 3.18036 3.20455 3.22973 3.23348 Alpha virt. eigenvalues -- 3.25297 3.28940 3.30169 3.31604 3.33756 Alpha virt. eigenvalues -- 3.35469 3.36982 3.39343 3.39401 3.40387 Alpha virt. eigenvalues -- 3.42153 3.43702 3.44999 3.48841 3.49473 Alpha virt. eigenvalues -- 3.50693 3.53937 3.56019 3.57113 3.60253 Alpha virt. eigenvalues -- 3.61822 3.62990 3.64591 3.67334 3.71094 Alpha virt. eigenvalues -- 3.73249 3.75715 3.76695 3.79991 3.83440 Alpha virt. eigenvalues -- 3.92716 3.93877 3.98602 4.01719 4.06589 Alpha virt. eigenvalues -- 4.11930 4.17287 4.19701 4.21644 4.23892 Alpha virt. eigenvalues -- 4.24004 4.25416 4.26155 4.48341 4.51515 Alpha virt. eigenvalues -- 4.81045 5.01967 5.02706 5.09638 5.10280 Alpha virt. eigenvalues -- 5.13179 5.18922 5.32728 5.40027 5.48348 Alpha virt. eigenvalues -- 5.56380 5.76409 5.85844 6.13335 6.80303 Alpha virt. eigenvalues -- 6.93309 6.97161 7.02873 7.08194 7.14439 Alpha virt. eigenvalues -- 7.26042 7.30162 7.48434 7.53946 23.88427 Alpha virt. eigenvalues -- 23.94021 24.01699 24.03596 24.07521 24.09173 Alpha virt. eigenvalues -- 24.21553 35.58993 50.03516 50.06592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265353 0.086929 -0.057521 -0.029732 -0.029732 0.128497 2 C 0.086929 5.221791 0.416046 0.414834 0.414834 -0.054006 3 H -0.057521 0.416046 0.562975 -0.028257 -0.028257 0.011498 4 H -0.029732 0.414834 -0.028257 0.564763 -0.033145 -0.001309 5 H -0.029732 0.414834 -0.028257 -0.033145 0.564763 -0.001309 6 O 0.128497 -0.054006 0.011498 -0.001309 -0.001309 8.424101 7 C 0.090900 0.073462 0.004886 -0.005398 -0.005398 0.162837 8 C -0.392242 -0.013379 0.002937 0.000428 0.000428 -0.110330 9 C -0.043546 0.010555 -0.000022 -0.000802 -0.000802 0.036818 10 N 0.000469 -0.000292 0.000000 -0.000001 -0.000001 -0.000073 11 C 0.000806 -0.000151 -0.000001 -0.000001 -0.000001 0.000890 12 H -0.000020 -0.000003 0.000000 -0.000000 -0.000000 0.000004 13 H -0.000009 -0.000000 0.000000 0.000000 -0.000000 -0.000004 14 H -0.000009 -0.000000 0.000000 -0.000000 0.000000 -0.000004 15 C -0.005870 0.000692 0.000005 -0.000003 -0.000003 -0.000688 16 H 0.000002 -0.000007 -0.000000 0.000000 0.000000 0.000024 17 H 0.000019 0.000048 -0.000000 0.000000 -0.000000 -0.000105 18 H 0.000019 0.000048 -0.000000 -0.000000 0.000000 -0.000105 19 H 0.002560 -0.000160 -0.000000 0.000000 0.000000 0.000701 20 H 0.009519 -0.001346 -0.000001 -0.000001 -0.000001 0.010232 21 O -0.086653 0.005814 0.000493 -0.000188 -0.000188 -0.075815 22 H 0.436577 -0.040563 -0.003427 0.007161 -0.007872 -0.038957 23 H 0.436577 -0.040563 -0.003427 -0.007872 0.007161 -0.038957 7 8 9 10 11 12 1 C 0.090900 -0.392242 -0.043546 0.000469 0.000806 -0.000020 2 C 0.073462 -0.013379 0.010555 -0.000292 -0.000151 -0.000003 3 H 0.004886 0.002937 -0.000022 0.000000 -0.000001 0.000000 4 H -0.005398 0.000428 -0.000802 -0.000001 -0.000001 -0.000000 5 H -0.005398 0.000428 -0.000802 -0.000001 -0.000001 -0.000000 6 O 0.162837 -0.110330 0.036818 -0.000073 0.000890 0.000004 7 C 6.861543 -1.670540 -0.093385 -0.033097 0.028204 0.000747 8 C -1.670540 7.738597 0.133378 -0.152411 -0.063053 0.008510 9 C -0.093385 0.133378 5.537916 0.351268 -0.112224 0.014027 10 N -0.033097 -0.152411 0.351268 6.456907 0.338703 -0.052930 11 C 0.028204 -0.063053 -0.112224 0.338703 4.929992 0.400148 12 H 0.000747 0.008510 0.014027 -0.052930 0.400148 0.546759 13 H -0.002162 0.003499 -0.012841 -0.047376 0.419460 -0.024483 14 H -0.002162 0.003499 -0.012841 -0.047376 0.419460 -0.024483 15 C -0.119895 0.138159 -0.131286 0.340899 -0.050572 -0.000786 16 H 0.001050 -0.007715 0.008179 -0.033373 0.012663 0.000736 17 H 0.000765 0.027710 -0.021204 -0.048237 -0.002568 -0.000423 18 H 0.000765 0.027710 -0.021204 -0.048237 -0.002568 -0.000423 19 H 0.022181 0.011808 0.376605 -0.077604 -0.016782 0.008049 20 H 0.062092 0.367917 -0.101519 -0.006686 0.000131 0.000078 21 O 0.389872 0.008427 -0.015295 0.005402 0.003283 -0.000197 22 H -0.019784 0.018539 -0.004615 -0.000032 -0.000037 0.000000 23 H -0.019784 0.018539 -0.004615 -0.000032 -0.000037 0.000000 13 14 15 16 17 18 1 C -0.000009 -0.000009 -0.005870 0.000002 0.000019 0.000019 2 C -0.000000 -0.000000 0.000692 -0.000007 0.000048 0.000048 3 H 0.000000 0.000000 0.000005 -0.000000 -0.000000 -0.000000 4 H 0.000000 -0.000000 -0.000003 0.000000 0.000000 -0.000000 5 H -0.000000 0.000000 -0.000003 0.000000 -0.000000 0.000000 6 O -0.000004 -0.000004 -0.000688 0.000024 -0.000105 -0.000105 7 C -0.002162 -0.002162 -0.119895 0.001050 0.000765 0.000765 8 C 0.003499 0.003499 0.138159 -0.007715 0.027710 0.027710 9 C -0.012841 -0.012841 -0.131286 0.008179 -0.021204 -0.021204 10 N -0.047376 -0.047376 0.340899 -0.033373 -0.048237 -0.048237 11 C 0.419460 0.419460 -0.050572 0.012663 -0.002568 -0.002568 12 H -0.024483 -0.024483 -0.000786 0.000736 -0.000423 -0.000423 13 H 0.586050 -0.056357 0.003045 -0.000114 0.003716 -0.001735 14 H -0.056357 0.586050 0.003045 -0.000114 -0.001735 0.003716 15 C 0.003045 0.003045 4.923340 0.391875 0.416231 0.416231 16 H -0.000114 -0.000114 0.391875 0.552059 -0.025121 -0.025121 17 H 0.003716 -0.001735 0.416231 -0.025121 0.568388 -0.048421 18 H -0.001735 0.003716 0.416231 -0.025121 -0.048421 0.568388 19 H 0.000344 0.000344 0.004102 -0.000166 -0.000162 -0.000162 20 H 0.000027 0.000027 -0.006199 0.000278 -0.001311 -0.001311 21 O -0.000009 -0.000009 -0.002228 0.000011 -0.000045 -0.000045 22 H 0.000000 -0.000000 0.000043 -0.000000 0.000001 -0.000001 23 H -0.000000 0.000000 0.000043 -0.000000 -0.000001 0.000001 19 20 21 22 23 1 C 0.002560 0.009519 -0.086653 0.436577 0.436577 2 C -0.000160 -0.001346 0.005814 -0.040563 -0.040563 3 H -0.000000 -0.000001 0.000493 -0.003427 -0.003427 4 H 0.000000 -0.000001 -0.000188 0.007161 -0.007872 5 H 0.000000 -0.000001 -0.000188 -0.007872 0.007161 6 O 0.000701 0.010232 -0.075815 -0.038957 -0.038957 7 C 0.022181 0.062092 0.389872 -0.019784 -0.019784 8 C 0.011808 0.367917 0.008427 0.018539 0.018539 9 C 0.376605 -0.101519 -0.015295 -0.004615 -0.004615 10 N -0.077604 -0.006686 0.005402 -0.000032 -0.000032 11 C -0.016782 0.000131 0.003283 -0.000037 -0.000037 12 H 0.008049 0.000078 -0.000197 0.000000 0.000000 13 H 0.000344 0.000027 -0.000009 0.000000 -0.000000 14 H 0.000344 0.000027 -0.000009 -0.000000 0.000000 15 C 0.004102 -0.006199 -0.002228 0.000043 0.000043 16 H -0.000166 0.000278 0.000011 -0.000000 -0.000000 17 H -0.000162 -0.001311 -0.000045 0.000001 -0.000001 18 H -0.000162 -0.001311 -0.000045 -0.000001 0.000001 19 H 0.535712 0.007070 0.009556 0.000010 0.000010 20 H 0.007070 0.582024 0.002799 0.000038 0.000038 21 O 0.009556 0.002799 8.272275 -0.000380 -0.000380 22 H 0.000010 0.000038 -0.000380 0.575867 -0.044986 23 H 0.000010 0.000038 -0.000380 -0.044986 0.575867 Mulliken charges: 1 1 C 0.187108 2 C -0.494584 3 H 0.122073 4 H 0.119524 5 H 0.119524 6 O -0.453941 7 C 0.272301 8 C -0.100416 9 C 0.107452 10 N 0.054110 11 C -0.305743 12 H 0.124691 13 H 0.128949 14 H 0.128949 15 C -0.320183 16 H 0.124856 17 H 0.132454 18 H 0.132454 19 H 0.115985 20 H 0.076101 21 O -0.516499 22 H 0.122417 23 H 0.122417 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.431941 2 C -0.133463 6 O -0.453941 7 C 0.272301 8 C -0.024314 9 C 0.223437 10 N 0.054110 11 C 0.076846 15 C 0.069581 21 O -0.516499 APT charges: 1 1 C 0.585935 2 C 0.046773 3 H -0.020724 4 H -0.008981 5 H -0.008981 6 O -1.040539 7 C 1.556190 8 C -0.761382 9 C 0.784959 10 N -0.888294 11 C 0.406726 12 H 0.011072 13 H -0.062680 14 H -0.062680 15 C 0.314335 16 H 0.007888 17 H -0.021478 18 H -0.021478 19 H 0.073891 20 H 0.054850 21 O -0.841947 22 H -0.051727 23 H -0.051727 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.482482 2 C 0.008086 6 O -1.040539 7 C 1.556190 8 C -0.706531 9 C 0.858850 10 N -0.888294 11 C 0.292437 15 C 0.279266 21 O -0.841947 Electronic spatial extent (au): = 2577.9724 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7637 Y= -4.0035 Z= 0.0000 Tot= 4.0757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6903 YY= -52.5355 ZZ= -62.9261 XY= 11.2424 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0269 YY= 4.1818 ZZ= -6.2088 XY= 11.2424 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.3584 YYY= -22.2903 ZZZ= 0.0000 XYY= 3.5893 XXY= -8.6750 XXZ= 0.0000 XZZ= 1.7287 YZZ= 3.4394 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1414.8113 YYYY= -1768.3813 ZZZZ= -95.0380 XXXY= -578.7911 XXXZ= 0.0000 YYYX= -531.4604 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -506.4387 XXZZ= -261.7979 YYZZ= -330.3027 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -210.2144 N-N= 5.249324329223D+02 E-N=-2.169975534755D+03 KE= 4.779581839508D+02 Symmetry A' KE= 4.559146849546D+02 Symmetry A" KE= 2.204349899628D+01 Exact polarizability: 124.669 33.328 138.238 0.000 -0.000 74.739 Approx polarizability: 165.964 26.668 177.900 0.000 0.000 111.515 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -85.2999 -0.0009 -0.0005 0.0002 2.2861 3.8186 Low frequencies --- 4.0883 44.3635 78.6845 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 25.8155244 28.2756584 36.8807099 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 -- -85.2991 44.3584 78.6844 Red. masses -- 1.5564 2.6686 2.2400 Frc consts -- 0.0067 0.0031 0.0082 IR Inten -- 0.6347 0.8728 4.0341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.00 -0.00 -0.06 0.00 -0.00 0.23 2 6 -0.00 0.00 -0.01 0.00 -0.00 0.25 0.00 -0.00 -0.04 3 1 -0.00 0.00 0.00 0.00 -0.00 0.29 0.00 -0.00 0.15 4 1 -0.00 -0.01 -0.01 -0.18 0.02 0.35 0.17 -0.21 -0.23 5 1 0.00 0.01 -0.01 0.18 -0.02 0.35 -0.17 0.21 -0.23 6 8 0.00 -0.00 -0.03 -0.00 0.00 -0.11 -0.00 0.00 0.03 7 6 0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.00 0.00 -0.09 8 6 0.00 -0.00 -0.02 0.00 0.00 -0.11 -0.00 0.00 -0.12 9 6 0.00 -0.00 0.05 0.00 0.00 0.02 -0.00 0.00 -0.05 10 7 -0.00 -0.00 0.14 0.00 -0.00 0.06 0.00 -0.00 0.03 11 6 -0.00 0.00 -0.14 0.00 0.00 0.18 0.00 -0.00 0.09 12 1 0.00 0.00 0.09 0.00 0.00 0.30 -0.00 -0.00 0.11 13 1 0.08 0.28 -0.35 -0.10 0.06 0.16 -0.04 -0.00 0.10 14 1 -0.08 -0.28 -0.35 0.10 -0.06 0.16 0.04 0.00 0.10 15 6 -0.00 -0.00 0.02 0.00 -0.00 -0.09 0.00 0.00 0.02 16 1 -0.00 -0.00 0.41 0.00 -0.00 0.01 0.00 0.00 0.22 17 1 -0.29 -0.20 -0.21 -0.15 -0.02 -0.20 -0.12 -0.12 -0.08 18 1 0.29 0.20 -0.21 0.15 0.02 -0.20 0.12 0.12 -0.08 19 1 0.00 -0.00 0.08 0.00 -0.00 0.11 -0.00 -0.00 -0.04 20 1 0.00 -0.00 -0.09 -0.00 -0.00 -0.19 -0.00 0.00 -0.12 21 8 0.00 -0.00 0.03 -0.00 0.00 -0.06 -0.00 0.00 -0.13 22 1 0.00 0.01 -0.01 0.18 -0.01 -0.16 -0.17 0.17 0.41 23 1 -0.00 -0.01 -0.01 -0.18 0.01 -0.16 0.17 -0.17 0.41 4 5 6 A' A" A" Frequencies -- 89.0685 90.3022 136.0833 Red. masses -- 3.6409 3.2972 1.2825 Frc consts -- 0.0170 0.0158 0.0140 IR Inten -- 2.0126 0.0468 0.3178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.00 0.00 -0.00 0.02 0.00 0.00 -0.03 2 6 -0.09 0.24 0.00 0.00 -0.00 0.06 0.00 -0.00 -0.02 3 1 -0.24 0.28 0.00 0.00 -0.00 0.26 0.00 -0.00 -0.19 4 1 -0.02 0.30 0.00 -0.02 -0.16 -0.02 -0.02 0.14 0.06 5 1 -0.02 0.30 -0.00 0.02 0.16 -0.02 0.02 -0.14 0.06 6 8 0.08 -0.01 -0.00 -0.00 0.00 -0.21 -0.00 0.00 0.10 7 6 0.10 -0.10 -0.00 -0.00 0.00 -0.02 -0.00 0.00 0.03 8 6 0.13 -0.10 -0.00 -0.00 0.00 -0.12 -0.00 0.00 -0.02 9 6 0.10 -0.04 -0.00 -0.00 0.00 -0.11 -0.00 -0.00 -0.03 10 7 -0.03 0.01 -0.00 0.00 -0.00 -0.07 -0.00 -0.00 -0.06 11 6 -0.07 0.17 0.00 0.00 -0.00 -0.04 -0.00 -0.00 0.03 12 1 0.04 0.25 -0.00 -0.00 -0.00 -0.33 0.00 -0.00 -0.24 13 1 -0.14 0.20 -0.00 0.05 -0.25 0.11 0.01 -0.25 0.20 14 1 -0.14 0.20 0.00 -0.05 0.25 0.11 -0.01 0.25 0.20 15 6 -0.15 -0.11 0.00 0.00 0.00 0.21 0.00 -0.00 -0.03 16 1 -0.26 -0.05 0.00 0.00 0.00 0.39 0.00 -0.00 0.44 17 1 -0.15 -0.18 -0.00 0.05 -0.20 0.23 -0.26 -0.29 -0.23 18 1 -0.15 -0.18 0.00 -0.05 0.20 0.23 0.26 0.29 -0.23 19 1 0.17 0.03 -0.00 -0.00 -0.00 -0.13 -0.00 -0.00 -0.02 20 1 0.11 -0.12 -0.00 -0.00 0.00 -0.17 -0.00 0.00 -0.05 21 8 0.05 -0.14 -0.00 -0.00 0.00 0.22 -0.00 0.00 0.01 22 1 -0.13 -0.02 0.00 0.01 0.14 0.09 0.02 -0.10 -0.09 23 1 -0.13 -0.02 -0.00 -0.01 -0.14 0.09 -0.02 0.10 -0.09 7 8 9 A" A' A" Frequencies -- 178.5460 206.5556 230.2101 Red. masses -- 1.6602 3.6315 1.7265 Frc consts -- 0.0312 0.0913 0.0539 IR Inten -- 0.0370 5.2021 1.1576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.01 -0.10 -0.00 0.00 -0.00 -0.04 2 6 -0.00 0.00 -0.02 -0.03 0.19 0.00 -0.00 0.00 0.01 3 1 -0.00 0.00 -0.24 -0.29 0.26 -0.00 -0.00 0.00 0.37 4 1 -0.00 0.19 0.09 0.09 0.30 0.00 -0.02 -0.30 -0.14 5 1 0.00 -0.19 0.09 0.09 0.30 -0.00 0.02 0.30 -0.14 6 8 0.00 0.00 0.10 0.10 -0.15 0.00 0.00 -0.00 -0.04 7 6 0.00 -0.00 0.01 0.07 -0.05 -0.00 0.00 -0.00 0.04 8 6 0.00 -0.00 -0.13 -0.12 -0.01 -0.00 -0.00 0.00 0.18 9 6 0.00 -0.00 -0.11 -0.15 0.05 -0.00 -0.00 0.00 -0.02 10 7 -0.00 0.00 -0.06 -0.08 0.03 0.00 -0.00 0.00 -0.14 11 6 -0.00 0.00 0.05 -0.04 -0.16 -0.00 -0.00 -0.00 0.04 12 1 0.00 0.00 0.55 -0.16 -0.24 -0.00 -0.00 -0.00 0.38 13 1 -0.19 0.36 -0.14 0.05 -0.19 0.00 -0.19 0.20 -0.04 14 1 0.19 -0.36 -0.14 0.05 -0.19 -0.00 0.19 -0.20 -0.04 15 6 -0.00 -0.00 0.08 0.04 0.15 0.00 0.00 0.00 0.00 16 1 -0.00 -0.00 0.05 0.17 0.08 -0.00 0.00 0.00 0.28 17 1 0.10 -0.04 0.15 0.04 0.23 0.00 -0.08 -0.21 -0.07 18 1 -0.10 0.04 0.15 0.04 0.23 -0.00 0.08 0.21 -0.07 19 1 0.00 0.00 -0.10 -0.16 0.04 0.00 -0.00 0.00 -0.14 20 1 0.00 -0.00 -0.15 -0.18 -0.10 -0.00 -0.00 -0.00 0.27 21 8 0.00 -0.00 0.05 0.17 0.05 0.00 0.00 0.00 -0.03 22 1 0.01 -0.08 -0.06 -0.08 -0.16 0.01 0.02 0.01 -0.04 23 1 -0.01 0.08 -0.06 -0.08 -0.16 -0.01 -0.02 -0.01 -0.04 10 11 12 A' A" A' Frequencies -- 265.8792 267.5618 344.5692 Red. masses -- 4.0290 1.5030 4.9522 Frc consts -- 0.1678 0.0634 0.3464 IR Inten -- 0.7051 1.2360 8.2154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 0.00 -0.00 0.00 -0.09 -0.18 -0.15 0.00 2 6 -0.11 -0.11 -0.00 -0.00 -0.00 -0.01 -0.23 -0.10 -0.00 3 1 -0.05 -0.13 -0.00 0.00 -0.00 0.54 -0.24 -0.10 -0.00 4 1 -0.15 -0.14 -0.00 -0.06 -0.44 -0.22 -0.23 -0.10 -0.00 5 1 -0.15 -0.14 0.00 0.06 0.44 -0.22 -0.23 -0.10 0.00 6 8 -0.03 -0.07 -0.00 0.00 -0.00 0.13 -0.02 -0.15 0.00 7 6 0.01 -0.12 0.00 0.00 -0.00 0.01 -0.02 0.05 0.00 8 6 0.07 -0.08 0.00 0.00 -0.00 -0.11 -0.02 0.08 0.00 9 6 0.03 0.09 -0.00 0.00 0.00 -0.01 0.05 -0.02 0.00 10 7 0.02 0.13 -0.00 0.00 0.00 0.05 0.12 -0.03 -0.00 11 6 0.03 0.14 0.00 0.00 0.00 -0.01 0.08 0.16 -0.00 12 1 0.06 0.16 0.00 -0.00 0.00 -0.09 0.23 0.26 0.00 13 1 0.01 0.15 -0.00 0.05 -0.04 0.01 -0.02 0.21 -0.00 14 1 0.01 0.15 0.00 -0.05 0.04 0.01 -0.02 0.21 0.00 15 6 0.16 0.27 -0.00 0.00 0.00 0.01 0.05 -0.11 0.00 16 1 0.32 0.18 0.00 0.00 0.00 -0.08 -0.05 -0.06 0.00 17 1 0.15 0.38 0.00 0.03 0.06 0.03 0.05 -0.18 -0.00 18 1 0.15 0.38 -0.00 -0.03 -0.06 0.03 0.05 -0.18 0.00 19 1 0.11 0.16 -0.00 0.00 0.00 0.06 -0.01 -0.08 0.00 20 1 0.04 -0.11 0.00 0.00 -0.00 -0.16 0.03 0.15 -0.00 21 8 -0.07 -0.19 -0.00 0.00 -0.00 0.02 0.18 0.25 -0.00 22 1 -0.12 -0.08 -0.00 0.05 -0.15 -0.20 -0.23 -0.19 0.01 23 1 -0.12 -0.08 0.00 -0.05 0.15 -0.20 -0.23 -0.19 -0.01 13 14 15 A" A' A' Frequencies -- 362.7812 396.7318 467.2760 Red. masses -- 2.2053 3.0738 2.9051 Frc consts -- 0.1710 0.2851 0.3737 IR Inten -- 1.0535 3.8883 1.0447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.12 0.15 0.00 0.01 -0.13 -0.00 2 6 0.00 0.00 0.00 -0.13 -0.13 0.00 -0.00 0.01 0.00 3 1 -0.00 0.00 -0.01 0.22 -0.23 -0.00 -0.17 0.06 -0.00 4 1 0.00 0.01 0.00 -0.30 -0.29 -0.01 0.08 0.09 0.00 5 1 -0.00 -0.01 0.00 -0.30 -0.29 0.01 0.08 0.09 -0.00 6 8 0.00 -0.00 0.00 0.06 0.10 -0.00 -0.03 -0.08 -0.00 7 6 -0.00 0.00 -0.01 0.13 -0.02 0.00 -0.04 0.01 0.00 8 6 -0.00 -0.00 -0.05 0.07 -0.02 0.00 0.05 0.06 -0.00 9 6 -0.00 -0.00 0.26 0.02 0.05 0.00 0.04 0.15 0.00 10 7 -0.00 -0.00 -0.17 -0.05 0.06 -0.00 0.07 0.16 -0.00 11 6 -0.00 0.00 -0.04 -0.00 -0.15 -0.00 0.18 -0.07 -0.00 12 1 -0.00 0.00 0.01 -0.19 -0.27 -0.00 -0.07 -0.24 -0.00 13 1 -0.06 0.02 -0.03 0.12 -0.21 0.00 0.35 -0.16 0.01 14 1 0.06 -0.02 -0.03 0.12 -0.21 -0.00 0.35 -0.16 -0.01 15 6 0.00 0.00 0.05 -0.10 0.02 -0.00 -0.16 -0.02 0.00 16 1 0.00 0.00 0.11 -0.16 0.05 0.00 -0.44 0.13 0.00 17 1 0.11 -0.13 0.12 -0.10 -0.02 -0.00 -0.15 -0.22 -0.01 18 1 -0.11 0.13 0.12 -0.10 -0.02 0.00 -0.15 -0.22 0.01 19 1 0.00 -0.00 0.70 0.06 0.09 0.00 0.06 0.16 0.00 20 1 -0.00 -0.00 -0.55 0.02 -0.08 0.00 0.03 0.04 -0.00 21 8 -0.00 -0.00 -0.05 0.15 -0.00 -0.00 -0.09 -0.04 -0.00 22 1 -0.00 0.01 0.01 -0.13 0.13 -0.01 0.00 -0.12 0.00 23 1 0.00 -0.01 0.01 -0.13 0.13 0.01 0.00 -0.12 -0.00 16 17 18 A' A" A' Frequencies -- 571.3643 742.6513 748.0690 Red. masses -- 3.7924 2.8741 6.5354 Frc consts -- 0.7294 0.9339 2.1548 IR Inten -- 0.7043 0.0833 1.8420 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.00 -0.00 0.00 -0.02 0.00 -0.09 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.12 -0.02 -0.00 3 1 -0.18 0.05 -0.00 0.00 0.00 0.02 -0.00 -0.06 0.00 4 1 0.08 0.08 0.01 -0.06 0.00 0.03 -0.19 -0.10 -0.01 5 1 0.08 0.08 -0.01 0.06 -0.00 0.03 -0.19 -0.10 0.01 6 8 -0.08 -0.03 -0.00 -0.00 0.00 -0.07 0.32 -0.06 -0.00 7 6 -0.08 0.07 0.00 -0.00 -0.00 0.34 0.12 0.20 0.00 8 6 0.25 -0.04 0.00 -0.00 -0.00 0.04 0.02 0.34 0.00 9 6 0.24 -0.10 -0.00 -0.00 -0.00 -0.15 0.05 0.07 -0.00 10 7 -0.11 -0.00 0.00 0.00 0.00 0.06 -0.02 -0.03 0.00 11 6 -0.16 -0.11 0.00 0.00 0.00 0.01 -0.21 -0.06 0.00 12 1 -0.25 -0.16 -0.00 0.00 0.00 -0.01 -0.19 -0.05 -0.00 13 1 -0.07 -0.14 0.00 0.01 -0.01 0.01 -0.21 -0.05 -0.00 14 1 -0.07 -0.14 -0.00 -0.01 0.01 0.01 -0.21 -0.05 0.00 15 6 -0.04 0.11 -0.00 -0.00 0.00 0.00 0.09 -0.10 0.00 16 1 0.14 0.01 -0.00 -0.00 0.00 -0.06 0.15 -0.14 -0.00 17 1 -0.04 0.24 0.01 0.00 0.03 0.01 0.08 -0.06 0.00 18 1 -0.04 0.24 -0.01 -0.00 -0.03 0.01 0.08 -0.06 -0.00 19 1 0.39 0.07 0.00 0.00 0.00 0.17 -0.04 -0.02 0.00 20 1 0.45 0.23 -0.00 -0.00 -0.00 -0.87 0.08 0.42 -0.00 21 8 -0.02 0.14 -0.00 0.00 0.00 -0.11 -0.22 -0.12 -0.00 22 1 0.02 -0.08 0.01 -0.07 0.09 0.06 -0.10 -0.18 -0.00 23 1 0.02 -0.08 -0.01 0.07 -0.09 0.06 -0.10 -0.18 0.00 19 20 21 A" A" A' Frequencies -- 808.3702 816.9563 855.5043 Red. masses -- 1.3825 1.6482 3.3545 Frc consts -- 0.5323 0.6481 1.4465 IR Inten -- 27.1429 20.9647 9.1089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.06 0.00 0.00 0.05 0.01 -0.11 0.00 2 6 0.00 0.00 -0.03 -0.00 0.00 0.04 -0.03 -0.08 -0.00 3 1 -0.00 0.00 0.15 0.00 -0.00 -0.15 -0.52 0.07 -0.00 4 1 -0.36 0.02 0.15 0.36 -0.02 -0.15 0.19 0.18 0.03 5 1 0.36 -0.02 0.15 -0.36 0.02 -0.15 0.19 0.18 -0.03 6 8 -0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.15 0.14 0.00 7 6 -0.00 -0.00 0.10 -0.00 0.00 0.16 0.07 -0.02 -0.00 8 6 -0.00 -0.00 -0.12 -0.00 0.00 -0.14 0.04 0.01 -0.00 9 6 0.00 -0.00 0.06 0.00 -0.00 0.05 -0.02 0.19 0.00 10 7 0.00 0.00 -0.02 0.00 0.00 -0.02 0.02 0.07 -0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.17 -0.03 -0.00 12 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.23 -0.07 -0.00 13 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.12 -0.04 0.00 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.12 -0.04 -0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.16 -0.15 -0.00 16 1 0.00 -0.00 0.02 -0.00 -0.00 0.02 0.02 -0.08 0.00 17 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.15 -0.25 -0.01 18 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.15 -0.25 0.01 19 1 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.03 0.25 -0.00 20 1 -0.00 -0.00 0.52 -0.00 0.00 0.54 -0.08 -0.14 0.00 21 8 0.00 0.00 -0.02 -0.00 -0.00 -0.04 0.09 -0.04 0.00 22 1 -0.36 0.14 0.19 0.35 -0.10 -0.18 0.13 0.03 0.01 23 1 0.36 -0.14 0.19 -0.35 0.10 -0.18 0.13 0.03 -0.01 22 23 24 A' A" A' Frequencies -- 900.3706 998.5643 1003.5756 Red. masses -- 2.7199 1.2382 4.0605 Frc consts -- 1.2991 0.7274 2.4095 IR Inten -- 0.4036 18.0027 6.9334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 0.00 -0.00 -0.00 0.00 -0.19 -0.05 0.00 2 6 0.12 0.11 -0.00 0.00 0.00 -0.00 0.19 0.04 0.00 3 1 0.68 -0.06 0.00 0.00 -0.00 0.00 0.37 -0.01 -0.00 4 1 -0.11 -0.17 -0.04 -0.00 0.00 0.00 0.19 -0.02 -0.03 5 1 -0.11 -0.17 0.04 0.00 -0.00 0.00 0.19 -0.02 0.03 6 8 -0.03 -0.16 0.00 -0.00 -0.00 0.00 -0.18 0.01 -0.00 7 6 -0.09 -0.06 -0.00 0.00 -0.00 -0.03 0.11 -0.03 0.00 8 6 0.04 -0.05 0.00 -0.00 0.00 0.02 -0.05 0.27 -0.00 9 6 0.01 0.12 0.00 0.00 -0.00 -0.14 0.07 -0.05 0.00 10 7 0.02 0.08 -0.00 0.00 -0.00 0.02 0.02 -0.05 -0.00 11 6 -0.11 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 12 1 -0.21 -0.08 0.00 -0.00 -0.00 -0.03 0.05 0.02 0.00 13 1 -0.03 -0.04 0.00 0.04 0.02 -0.02 -0.03 0.00 -0.00 14 1 -0.03 -0.04 -0.00 -0.04 -0.02 -0.02 -0.03 0.00 0.00 15 6 0.12 -0.10 -0.00 -0.00 0.00 -0.00 -0.07 0.04 0.00 16 1 -0.03 -0.02 0.00 0.00 -0.00 0.02 0.05 -0.02 -0.00 17 1 0.10 -0.20 -0.01 0.02 -0.02 0.01 -0.05 0.12 0.01 18 1 0.10 -0.20 0.01 -0.02 0.02 0.01 -0.05 0.12 -0.01 19 1 0.11 0.23 -0.00 -0.00 -0.00 0.93 -0.08 -0.21 -0.00 20 1 0.04 -0.04 0.00 0.00 0.00 0.33 0.11 0.48 -0.00 21 8 -0.01 0.05 0.00 0.00 -0.00 0.01 0.12 -0.14 -0.00 22 1 -0.19 -0.03 -0.00 -0.00 -0.01 -0.00 -0.29 -0.11 0.02 23 1 -0.19 -0.03 0.00 0.00 0.01 -0.00 -0.29 -0.11 -0.02 25 26 27 A' A' A' Frequencies -- 1061.6385 1083.4366 1113.6984 Red. masses -- 3.5612 1.5392 1.9602 Frc consts -- 2.3649 1.0645 1.4325 IR Inten -- 50.6870 22.3552 529.9386 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.24 -0.00 0.00 -0.00 -0.00 0.05 0.03 -0.00 2 6 -0.14 -0.04 0.00 -0.00 0.00 -0.00 -0.03 0.03 0.00 3 1 -0.38 0.03 0.00 0.01 -0.00 0.00 0.07 -0.01 -0.00 4 1 -0.10 0.10 0.05 -0.01 -0.01 -0.00 -0.09 -0.04 -0.01 5 1 -0.10 0.10 -0.05 -0.01 -0.01 0.00 -0.09 -0.04 0.01 6 8 -0.10 -0.19 -0.00 -0.01 -0.00 0.00 -0.08 -0.06 0.00 7 6 -0.02 -0.08 0.00 0.01 0.01 -0.00 0.08 0.07 -0.00 8 6 -0.05 0.14 -0.00 0.01 -0.01 0.00 0.06 0.00 0.00 9 6 0.06 -0.03 0.00 0.01 0.01 -0.00 -0.02 0.13 -0.00 10 7 0.03 0.01 -0.00 0.09 -0.04 0.00 -0.07 -0.05 0.00 11 6 -0.04 0.01 0.00 -0.06 -0.11 -0.00 0.10 -0.09 0.00 12 1 -0.12 -0.04 -0.00 0.36 0.17 0.00 0.54 0.20 -0.00 13 1 0.03 -0.03 0.01 -0.33 0.09 -0.05 -0.29 0.13 -0.05 14 1 0.03 -0.03 -0.01 -0.33 0.09 0.05 -0.29 0.13 0.05 15 6 -0.01 0.02 0.00 0.01 0.14 -0.00 -0.06 -0.06 -0.00 16 1 -0.04 0.04 -0.00 -0.46 0.39 0.00 0.31 -0.26 0.00 17 1 -0.00 -0.01 -0.00 -0.01 -0.30 -0.04 -0.02 0.21 0.04 18 1 -0.00 -0.01 0.00 -0.01 -0.30 0.04 -0.02 0.21 -0.04 19 1 0.02 -0.08 -0.00 -0.01 -0.02 0.00 0.10 0.27 0.00 20 1 0.14 0.41 -0.00 -0.04 -0.08 0.00 -0.04 -0.14 0.00 21 8 0.07 -0.07 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 22 1 0.34 0.28 -0.04 -0.00 -0.01 -0.00 0.02 -0.04 -0.01 23 1 0.34 0.28 0.04 -0.00 -0.01 0.00 0.02 -0.04 0.01 28 29 30 A" A' A" Frequencies -- 1128.1857 1134.9727 1159.6132 Red. masses -- 1.2304 2.1590 1.3417 Frc consts -- 0.9227 1.6386 1.0630 IR Inten -- 0.3501 8.8740 0.5527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.16 -0.15 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.10 0.16 0.00 0.00 0.00 0.00 3 1 0.00 -0.00 0.00 0.49 -0.03 -0.00 0.00 0.00 -0.00 4 1 -0.00 0.00 0.00 -0.43 -0.28 -0.08 0.00 -0.00 -0.00 5 1 0.00 -0.00 0.00 -0.43 -0.28 0.08 -0.00 0.00 -0.00 6 8 -0.00 0.00 -0.00 -0.08 0.07 -0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 0.00 0.01 -0.03 0.00 -0.00 0.00 -0.00 10 7 0.00 0.00 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.09 11 6 -0.00 0.00 0.09 -0.02 0.02 -0.00 0.00 -0.00 0.11 12 1 -0.00 -0.00 -0.17 -0.13 -0.05 0.00 0.00 0.00 -0.25 13 1 0.38 0.15 -0.12 0.07 -0.03 0.01 0.44 0.22 -0.17 14 1 -0.38 -0.15 -0.12 0.07 -0.03 -0.01 -0.44 -0.22 -0.17 15 6 0.00 0.00 -0.11 0.00 0.01 0.00 0.00 -0.00 0.09 16 1 -0.00 0.00 0.23 -0.04 0.03 -0.00 -0.00 0.00 -0.19 17 1 0.38 -0.31 0.15 0.00 -0.02 -0.00 -0.31 0.23 -0.13 18 1 -0.38 0.31 0.15 0.00 -0.02 0.00 0.31 -0.23 -0.13 19 1 -0.00 -0.00 -0.10 -0.05 -0.09 -0.00 0.00 0.00 -0.01 20 1 0.00 0.00 -0.02 -0.02 0.00 -0.00 0.00 0.00 -0.02 21 8 0.00 -0.00 -0.00 0.04 -0.03 0.00 0.00 0.00 -0.00 22 1 -0.00 -0.00 -0.00 0.15 -0.13 0.02 -0.00 0.00 0.00 23 1 0.00 0.00 -0.00 0.15 -0.13 -0.02 0.00 -0.00 0.00 31 32 33 A' A" A' Frequencies -- 1175.1690 1178.4463 1260.2290 Red. masses -- 1.9938 1.5501 2.5788 Frc consts -- 1.6223 1.2683 2.4131 IR Inten -- 369.1187 2.9215 258.8256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.00 0.00 0.18 -0.02 -0.02 0.00 2 6 -0.01 0.01 -0.00 -0.00 -0.00 -0.12 -0.00 0.00 0.00 3 1 0.03 0.00 0.00 -0.00 0.00 0.24 0.01 0.00 -0.00 4 1 -0.02 -0.03 -0.01 -0.39 0.06 0.11 0.00 -0.01 -0.01 5 1 -0.02 -0.03 0.01 0.39 -0.06 0.11 0.00 -0.01 0.01 6 8 0.08 0.08 -0.00 -0.00 -0.00 -0.05 0.05 0.03 -0.00 7 6 -0.17 -0.15 0.00 0.00 0.00 0.01 -0.13 -0.10 -0.00 8 6 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.04 0.03 0.00 9 6 -0.05 0.04 0.00 0.00 -0.00 0.00 0.05 0.10 0.00 10 7 -0.06 0.02 0.00 0.00 -0.00 -0.00 0.22 0.00 -0.00 11 6 0.05 -0.05 -0.00 -0.00 0.00 -0.00 -0.11 -0.05 -0.00 12 1 0.30 0.12 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.00 13 1 -0.14 0.08 -0.04 -0.00 -0.00 0.00 -0.12 0.00 -0.02 14 1 -0.14 0.08 0.04 0.00 0.00 0.00 -0.12 0.00 0.02 15 6 0.02 -0.03 -0.00 -0.00 0.00 0.00 -0.15 -0.02 0.00 16 1 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.34 -0.27 0.00 17 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.34 0.11 18 1 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.34 -0.11 19 1 0.12 0.24 -0.00 -0.00 -0.00 -0.00 -0.34 -0.34 -0.00 20 1 0.47 0.66 -0.00 -0.00 -0.00 -0.01 -0.21 -0.28 -0.00 21 8 0.05 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.02 0.00 22 1 0.08 0.07 0.01 0.12 -0.50 -0.15 0.09 0.09 0.00 23 1 0.08 0.07 -0.01 -0.12 0.50 -0.15 0.09 0.09 -0.00 34 35 36 A" A' A' Frequencies -- 1293.7567 1328.1733 1369.1510 Red. masses -- 1.1001 1.6584 1.7820 Frc consts -- 1.0849 1.7237 1.9681 IR Inten -- 0.6643 6.0718 160.6733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 -0.02 -0.02 0.00 0.05 0.02 -0.00 2 6 -0.00 -0.00 -0.08 0.00 0.01 -0.00 0.01 -0.02 0.00 3 1 0.00 -0.00 0.11 0.02 0.00 0.00 -0.09 0.01 -0.00 4 1 -0.23 0.04 0.05 0.00 -0.02 -0.01 -0.05 0.01 0.04 5 1 0.23 -0.04 0.05 0.00 -0.02 0.01 -0.05 0.01 -0.04 6 8 -0.00 0.00 0.03 0.03 0.02 0.00 -0.01 0.02 -0.00 7 6 0.00 0.00 -0.00 -0.05 -0.04 0.00 0.04 0.03 -0.00 8 6 0.00 -0.00 -0.00 -0.14 0.07 0.00 -0.08 -0.08 0.00 9 6 -0.00 0.00 -0.00 0.15 -0.06 -0.00 -0.05 0.03 -0.00 10 7 0.00 -0.00 0.00 -0.03 0.03 -0.00 0.15 -0.10 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.03 0.00 -0.06 0.03 0.00 12 1 -0.00 -0.00 -0.00 0.11 0.05 0.00 -0.12 -0.02 0.00 13 1 0.00 0.00 -0.00 -0.01 0.01 -0.02 0.09 -0.11 0.06 14 1 -0.00 -0.00 -0.00 -0.01 0.01 0.02 0.09 -0.11 -0.06 15 6 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.08 0.03 -0.00 16 1 0.00 -0.00 0.00 0.06 -0.04 -0.00 0.07 -0.05 0.00 17 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.05 0.08 0.08 18 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.05 0.08 -0.08 19 1 -0.00 -0.00 0.00 0.59 0.42 0.00 0.44 0.57 0.00 20 1 0.00 0.00 0.00 -0.49 -0.36 -0.00 0.21 0.32 0.00 21 8 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 22 1 0.48 0.45 0.01 0.08 0.07 -0.00 -0.21 -0.18 0.02 23 1 -0.48 -0.45 0.01 0.08 0.07 0.00 -0.21 -0.18 -0.02 37 38 39 A' A' A' Frequencies -- 1396.6367 1420.4211 1438.1755 Red. masses -- 1.4022 1.4308 2.0676 Frc consts -- 1.6115 1.7009 2.5196 IR Inten -- 24.6925 7.6341 5.0829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.05 0.00 0.08 0.03 -0.00 -0.07 -0.02 -0.00 2 6 -0.07 0.03 0.00 -0.14 -0.03 0.00 0.04 0.02 0.00 3 1 0.38 -0.10 -0.00 0.49 -0.20 0.00 -0.11 0.06 0.00 4 1 0.26 0.03 -0.14 0.41 0.23 -0.11 -0.10 -0.10 -0.00 5 1 0.26 0.03 0.14 0.41 0.23 0.11 -0.10 -0.10 0.00 6 8 0.00 -0.03 -0.00 -0.01 0.02 -0.00 -0.01 -0.02 -0.00 7 6 0.03 0.04 -0.00 0.00 -0.01 0.00 0.09 0.07 -0.00 8 6 0.01 -0.02 0.00 -0.03 -0.02 0.00 -0.07 -0.08 0.00 9 6 -0.04 0.03 -0.00 0.01 -0.04 0.00 -0.02 -0.10 0.00 10 7 0.02 -0.08 0.00 0.01 0.07 -0.00 0.07 0.15 0.00 11 6 -0.00 0.03 -0.00 -0.01 -0.03 0.00 -0.04 -0.07 0.00 12 1 -0.08 -0.02 -0.00 0.06 0.02 -0.00 0.10 0.04 -0.00 13 1 0.05 -0.08 0.05 -0.02 0.07 -0.06 -0.03 0.16 -0.14 14 1 0.05 -0.08 -0.05 -0.02 0.07 0.06 -0.03 0.16 0.14 15 6 -0.02 0.03 -0.00 0.01 -0.03 -0.00 0.02 -0.11 -0.00 16 1 0.02 0.00 0.00 -0.06 0.01 0.00 -0.39 0.13 -0.00 17 1 -0.00 -0.04 0.00 0.02 0.10 0.02 0.03 0.43 0.05 18 1 -0.00 -0.04 -0.00 0.02 0.10 -0.02 0.03 0.43 -0.05 19 1 0.09 0.18 0.00 -0.01 -0.06 -0.00 0.06 -0.02 -0.00 20 1 0.07 0.05 -0.00 0.01 0.04 -0.00 0.14 0.20 -0.00 21 8 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 22 1 0.42 0.31 -0.06 -0.21 -0.17 0.04 0.22 0.13 -0.06 23 1 0.42 0.31 0.06 -0.21 -0.17 -0.04 0.22 0.13 0.06 40 41 42 A' A' A" Frequencies -- 1457.1038 1476.5983 1480.7899 Red. masses -- 1.1972 1.2729 1.0413 Frc consts -- 1.4976 1.6352 1.3453 IR Inten -- 15.5339 68.8107 17.2391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 4 1 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 5 1 -0.01 -0.01 0.00 0.00 0.01 -0.01 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 6 0.02 0.01 -0.00 -0.02 -0.03 -0.00 0.00 0.00 0.00 8 6 -0.00 -0.02 0.00 0.06 0.05 -0.00 -0.00 -0.00 0.00 9 6 -0.01 -0.03 0.00 -0.03 0.02 -0.00 0.00 -0.00 -0.00 10 7 -0.02 0.05 0.00 -0.01 -0.06 -0.00 0.00 0.00 -0.02 11 6 -0.09 -0.03 0.00 -0.07 0.02 -0.00 0.00 -0.00 -0.04 12 1 0.42 0.30 -0.00 0.34 0.27 0.00 -0.00 -0.00 0.53 13 1 0.39 0.02 -0.15 0.32 -0.18 0.02 0.30 -0.21 0.04 14 1 0.39 0.02 0.15 0.32 -0.18 -0.02 -0.30 0.21 0.04 15 6 -0.04 0.03 0.00 0.06 -0.04 -0.00 -0.00 0.00 -0.03 16 1 0.31 -0.16 -0.00 -0.31 0.16 0.00 0.00 -0.00 0.47 17 1 0.19 -0.25 0.14 -0.27 0.25 -0.20 0.04 0.33 0.03 18 1 0.19 -0.25 -0.14 -0.27 0.25 0.20 -0.04 -0.33 0.03 19 1 -0.05 -0.06 -0.00 0.01 0.09 0.00 -0.00 -0.00 0.02 20 1 0.05 0.05 -0.00 -0.07 -0.13 0.00 0.00 0.00 -0.02 21 8 -0.01 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 22 1 0.03 0.01 -0.01 -0.05 0.00 0.03 0.00 -0.00 -0.00 23 1 0.03 0.01 0.01 -0.05 0.00 -0.03 -0.00 0.00 -0.00 43 44 45 A" A" A' Frequencies -- 1486.7052 1489.8945 1498.7967 Red. masses -- 1.0391 1.0398 1.0456 Frc consts -- 1.3532 1.3599 1.3839 IR Inten -- 6.7936 0.2141 3.3157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.03 0.00 0.00 2 6 -0.00 0.00 -0.05 0.00 -0.00 -0.00 0.02 -0.04 -0.00 3 1 0.00 -0.00 0.71 -0.00 0.00 0.01 0.28 -0.10 0.00 4 1 0.29 0.40 0.05 0.00 0.00 0.00 -0.24 0.41 0.35 5 1 -0.29 -0.40 0.05 -0.00 -0.00 0.00 -0.24 0.41 -0.35 6 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.00 0.00 -0.00 12 1 -0.00 -0.00 0.01 0.00 0.00 -0.47 0.01 0.00 0.00 13 1 0.01 -0.00 0.00 -0.27 0.20 -0.04 0.00 -0.00 0.00 14 1 -0.01 0.00 0.00 0.27 -0.20 -0.04 0.00 -0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.04 0.00 -0.00 0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.53 -0.00 0.00 -0.00 17 1 -0.00 -0.00 -0.00 0.06 0.36 0.04 -0.00 0.00 -0.00 18 1 0.00 0.00 -0.00 -0.06 -0.36 0.04 -0.00 0.00 0.00 19 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 21 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 -0.04 0.02 0.00 -0.00 -0.00 -0.00 0.20 -0.18 -0.20 23 1 0.04 -0.02 0.00 0.00 0.00 -0.00 0.20 -0.18 0.20 46 47 48 A' A' A' Frequencies -- 1516.7420 1519.3613 1527.8075 Red. masses -- 1.0611 1.0812 1.2267 Frc consts -- 1.4382 1.4706 1.6871 IR Inten -- 1.3307 11.1833 10.2653 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.03 -0.06 0.00 -0.00 0.02 0.00 2 6 0.00 -0.01 -0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 3 1 0.04 -0.01 0.00 0.14 -0.05 0.00 -0.03 0.01 -0.00 4 1 -0.03 0.05 0.04 -0.13 0.19 0.18 0.03 -0.04 -0.04 5 1 -0.03 0.05 -0.04 -0.13 0.19 -0.18 0.03 -0.04 0.04 6 8 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.03 -0.03 -0.00 8 6 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.06 0.05 -0.00 9 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.03 0.02 0.00 10 7 -0.03 -0.00 -0.00 0.01 -0.01 0.00 -0.03 -0.09 -0.00 11 6 0.01 0.03 -0.00 -0.00 -0.01 0.00 0.00 -0.02 -0.00 12 1 0.14 0.10 0.00 -0.09 -0.07 -0.00 -0.22 -0.16 0.00 13 1 -0.07 -0.29 0.22 0.05 0.16 -0.13 0.19 0.37 -0.29 14 1 -0.07 -0.29 -0.22 0.05 0.16 0.13 0.19 0.37 0.29 15 6 -0.03 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 16 1 -0.28 0.13 -0.00 0.02 -0.01 0.00 -0.28 0.15 -0.00 17 1 0.41 0.10 0.30 -0.04 -0.01 -0.03 0.25 0.10 0.18 18 1 0.41 0.10 -0.30 -0.04 -0.01 0.03 0.25 0.10 -0.18 19 1 -0.02 -0.03 -0.00 0.02 0.04 0.00 0.04 0.10 -0.00 20 1 -0.03 -0.05 -0.00 0.01 -0.00 0.00 -0.07 -0.12 -0.00 21 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 22 1 -0.06 0.10 0.09 -0.21 0.42 0.35 0.03 -0.11 -0.08 23 1 -0.06 0.10 -0.09 -0.21 0.42 -0.35 0.03 -0.11 0.08 49 50 51 A' A' A' Frequencies -- 1657.7445 1731.8351 3000.3834 Red. masses -- 4.9479 8.8855 1.0367 Frc consts -- 8.0113 15.7016 5.4986 IR Inten -- 858.9612 223.2254 68.9742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.00 0.03 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 3 1 -0.01 0.00 0.00 -0.06 0.01 0.00 0.00 0.00 -0.00 4 1 0.01 -0.00 -0.00 0.03 0.00 -0.01 0.00 -0.00 0.00 5 1 0.01 -0.00 0.00 0.03 0.00 0.01 0.00 -0.00 -0.00 6 8 0.02 0.00 0.00 0.02 -0.04 0.00 -0.00 -0.00 0.00 7 6 -0.11 0.20 -0.00 -0.40 0.49 0.00 0.00 0.00 0.00 8 6 -0.23 -0.20 0.00 0.18 0.02 0.00 0.00 -0.00 -0.00 9 6 0.30 0.26 -0.00 -0.21 -0.16 -0.00 0.00 0.00 -0.00 10 7 -0.09 -0.12 0.00 0.08 0.09 0.00 -0.00 0.00 0.00 11 6 -0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.03 0.00 12 1 0.06 0.06 -0.00 -0.00 -0.00 0.00 0.13 -0.21 -0.00 13 1 0.22 0.02 -0.09 -0.06 -0.01 0.02 0.12 0.29 0.46 14 1 0.22 0.02 0.09 -0.06 -0.01 -0.02 0.12 0.29 -0.46 15 6 0.03 -0.01 -0.00 -0.01 -0.01 -0.00 -0.03 0.01 0.00 16 1 -0.25 0.14 0.00 0.12 -0.08 0.00 -0.09 -0.16 0.00 17 1 0.01 0.11 -0.02 -0.03 -0.03 -0.01 0.21 0.02 -0.31 18 1 0.01 0.11 0.02 -0.03 -0.03 0.01 0.21 0.02 0.31 19 1 -0.33 -0.46 0.00 0.18 0.31 0.00 -0.00 0.00 0.00 20 1 0.11 0.30 0.00 -0.09 -0.37 0.00 -0.01 0.01 0.00 21 8 0.08 -0.10 -0.00 0.26 -0.28 -0.00 0.00 -0.00 -0.00 22 1 -0.02 0.01 0.00 -0.08 -0.06 -0.03 -0.00 0.00 -0.00 23 1 -0.02 0.01 -0.00 -0.08 -0.06 0.03 -0.00 0.00 0.00 52 53 54 A' A' A" Frequencies -- 3007.8397 3032.2283 3042.6416 Red. masses -- 1.0385 1.0348 1.1046 Frc consts -- 5.5357 5.6055 6.0249 IR Inten -- 72.4438 24.0090 48.5054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.05 -0.01 -0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.00 0.16 0.58 -0.00 -0.00 -0.00 0.00 4 1 0.00 -0.00 0.00 0.21 -0.25 0.46 -0.00 0.00 -0.00 5 1 0.00 -0.00 -0.00 0.21 -0.25 -0.46 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 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.09 12 1 0.09 -0.14 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 13 1 0.08 0.20 0.31 -0.00 -0.00 -0.00 0.15 0.38 0.55 14 1 0.08 0.20 -0.31 -0.00 -0.00 0.00 -0.15 -0.38 0.55 15 6 0.04 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 16 1 0.12 0.21 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 17 1 -0.32 -0.03 0.46 0.00 0.00 -0.00 -0.10 -0.01 0.13 18 1 -0.32 -0.03 -0.46 0.00 0.00 0.00 0.10 0.01 0.13 19 1 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 20 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 55 56 57 A' A" A" Frequencies -- 3043.2074 3048.5667 3074.0622 Red. masses -- 1.0576 1.1040 1.1069 Frc consts -- 5.7705 6.0450 6.1628 IR Inten -- 19.5661 13.9012 4.2157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.08 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.04 3 1 0.02 0.10 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 4 1 -0.02 0.02 -0.05 -0.00 0.00 -0.00 -0.13 0.15 -0.27 5 1 -0.02 0.02 0.05 0.00 -0.00 -0.00 0.13 -0.15 -0.27 6 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 -0.04 -0.09 -0.13 0.00 0.00 0.00 14 1 0.00 0.00 -0.00 0.04 0.09 -0.13 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.00 0.00 0.00 16 1 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 17 1 -0.00 -0.00 0.00 -0.41 -0.05 0.55 0.00 0.00 -0.00 18 1 -0.00 -0.00 -0.00 0.41 0.05 0.55 -0.00 -0.00 -0.00 19 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 22 1 0.27 -0.29 0.58 -0.00 -0.00 -0.00 0.26 -0.27 0.50 23 1 0.27 -0.29 -0.58 0.00 0.00 -0.00 -0.26 0.27 0.50 58 59 60 A' A" A' Frequencies -- 3095.6360 3105.4043 3120.7722 Red. masses -- 1.1005 1.1049 1.0973 Frc consts -- 6.2137 6.2779 6.2965 IR Inten -- 30.7452 41.7962 6.4883 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 0.00 -0.00 -0.05 -0.00 0.00 0.00 2 6 0.01 -0.09 0.00 0.00 -0.00 -0.08 -0.00 0.00 0.00 3 1 0.22 0.75 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 4 1 -0.16 0.17 -0.35 0.24 -0.28 0.50 0.00 -0.00 0.00 5 1 -0.16 0.17 0.35 -0.24 0.28 0.50 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 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.04 0.00 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.29 -0.44 0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.04 -0.08 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.04 0.08 15 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.06 0.00 16 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.39 0.70 -0.00 17 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.09 0.00 -0.15 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.15 19 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.00 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 21 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 1 -0.04 0.04 -0.08 0.14 -0.14 0.27 0.00 -0.00 0.00 23 1 -0.04 0.04 0.08 -0.14 0.14 0.27 0.00 -0.00 -0.00 61 62 63 A' A' A' Frequencies -- 3124.5022 3171.3760 3210.6694 Red. masses -- 1.0977 1.0900 1.0895 Frc consts -- 6.3138 6.4593 6.6170 IR Inten -- 17.5305 1.0735 6.5173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 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 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.07 0.05 -0.00 9 6 -0.01 0.00 0.00 -0.06 0.06 -0.00 -0.00 0.01 0.00 10 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.03 -0.07 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 12 1 -0.43 0.67 0.00 0.05 -0.08 0.00 0.01 -0.01 -0.00 13 1 0.04 0.08 0.14 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 14 1 0.04 0.08 -0.14 -0.00 -0.00 0.01 -0.00 -0.00 0.00 15 6 -0.03 -0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 0.25 0.46 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 17 1 0.06 0.00 -0.09 -0.00 -0.00 0.00 0.01 0.00 -0.01 18 1 0.06 0.00 0.09 -0.00 -0.00 -0.00 0.01 0.00 0.01 19 1 0.05 -0.05 0.00 0.74 -0.66 0.00 0.05 -0.05 0.00 20 1 -0.01 0.00 0.00 -0.05 0.04 0.00 0.79 -0.60 0.00 21 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 143.09463 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 460.800032 3742.575184 4158.277435 X 0.640235 0.768179 0.000000 Y 0.768179 -0.640235 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18796 0.02314 0.02083 Rotational constants (GHZ): 3.91654 0.48222 0.43401 1 imaginary frequencies ignored. Zero-point vibrational energy 514791.4 (Joules/Mol) 123.03810 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.82 113.21 128.15 129.92 195.79 (Kelvin) 256.89 297.19 331.22 382.54 384.96 495.76 521.96 570.81 672.31 822.07 1068.51 1076.30 1163.06 1175.42 1230.88 1295.43 1436.71 1443.92 1527.46 1558.82 1602.36 1623.21 1632.97 1668.42 1690.81 1695.52 1813.19 1861.43 1910.95 1969.90 2009.45 2043.67 2069.21 2096.45 2124.50 2130.53 2139.04 2143.63 2156.43 2182.25 2186.02 2198.17 2385.12 2491.72 4316.88 4327.61 4362.70 4377.68 4378.50 4386.21 4422.89 4453.93 4467.98 4490.10 4495.46 4562.90 4619.44 Zero-point correction= 0.196074 (Hartree/Particle) Thermal correction to Energy= 0.207572 Thermal correction to Enthalpy= 0.208516 Thermal correction to Gibbs Free Energy= 0.157924 Sum of electronic and zero-point Energies= -479.728902 Sum of electronic and thermal Energies= -479.717404 Sum of electronic and thermal Enthalpies= -479.716459 Sum of electronic and thermal Free Energies= -479.767052 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.254 39.987 106.482 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.786 Rotational 0.889 2.981 30.351 Vibrational 128.476 34.025 35.344 Vibration 1 0.595 1.980 5.054 Vibration 2 0.600 1.963 3.923 Vibration 3 0.602 1.957 3.680 Vibration 4 0.602 1.956 3.654 Vibration 5 0.614 1.917 2.858 Vibration 6 0.629 1.869 2.344 Vibration 7 0.641 1.831 2.074 Vibration 8 0.652 1.795 1.877 Vibration 9 0.672 1.736 1.623 Vibration 10 0.673 1.733 1.612 Vibration 11 0.723 1.586 1.191 Vibration 12 0.737 1.549 1.110 Vibration 13 0.763 1.477 0.975 Vibration 14 0.825 1.323 0.745 Vibration 15 0.928 1.093 0.502 Q Log10(Q) Ln(Q) Total Bot 0.229210D-72 -72.639766 -167.259242 Total V=0 0.353017D+18 17.547795 40.405292 Vib (Bot) 0.355387D-86 -86.449298 -199.056866 Vib (Bot) 1 0.466270D+01 0.668637 1.539594 Vib (Bot) 2 0.261786D+01 0.417947 0.962358 Vib (Bot) 3 0.230876D+01 0.363379 0.836712 Vib (Bot) 4 0.227673D+01 0.357312 0.822742 Vib (Bot) 5 0.149576D+01 0.174861 0.402632 Vib (Bot) 6 0.112549D+01 0.051340 0.118214 Vib (Bot) 7 0.962879D+00 -0.016428 -0.037827 Vib (Bot) 8 0.855480D+00 -0.067790 -0.156093 Vib (Bot) 9 0.728394D+00 -0.137634 -0.316914 Vib (Bot) 10 0.723199D+00 -0.140742 -0.324070 Vib (Bot) 11 0.537326D+00 -0.269762 -0.621150 Vib (Bot) 12 0.504299D+00 -0.297312 -0.684587 Vib (Bot) 13 0.450333D+00 -0.346466 -0.797768 Vib (Bot) 14 0.361800D+00 -0.441531 -1.016663 Vib (Bot) 15 0.269001D+00 -0.570246 -1.313040 Vib (V=0) 0.547347D+04 3.738263 8.607668 Vib (V=0) 1 0.518943D+01 0.715119 1.646623 Vib (V=0) 2 0.316518D+01 0.500399 1.152211 Vib (V=0) 3 0.286228D+01 0.456713 1.051620 Vib (V=0) 4 0.283099D+01 0.451938 1.040627 Vib (V=0) 5 0.207711D+01 0.317460 0.730979 Vib (V=0) 6 0.173155D+01 0.238435 0.549017 Vib (V=0) 7 0.158496D+01 0.200018 0.460559 Vib (V=0) 8 0.149088D+01 0.173443 0.399367 Vib (V=0) 9 0.138349D+01 0.140976 0.324610 Vib (V=0) 10 0.137921D+01 0.139632 0.321514 Vib (V=0) 11 0.123398D+01 0.091306 0.210241 Vib (V=0) 12 0.121015D+01 0.082840 0.190747 Vib (V=0) 13 0.117290D+01 0.069262 0.159483 Vib (V=0) 14 0.111717D+01 0.048119 0.110799 Vib (V=0) 15 0.106777D+01 0.028477 0.065571 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.672804D+08 7.827889 18.024380 Rotational 0.958614D+06 5.981644 13.773244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124918 0.000059976 -0.000000000 2 6 0.000056089 -0.000071030 -0.000000000 3 1 0.000004311 -0.000005720 0.000000000 4 1 -0.000000117 0.000027767 0.000007086 5 1 -0.000000117 0.000027767 -0.000007086 6 8 0.000032614 0.000121468 0.000000000 7 6 -0.000146059 0.000055935 -0.000000000 8 6 0.000166955 -0.000069204 0.000000000 9 6 0.000102832 -0.000086673 0.000000000 10 7 -0.000052052 -0.000063125 0.000000000 11 6 0.000003709 0.000047348 -0.000000000 12 1 -0.000013366 0.000006728 0.000000000 13 1 -0.000004228 0.000004091 0.000002965 14 1 -0.000004228 0.000004091 -0.000002965 15 6 0.000035417 0.000082787 0.000000000 16 1 -0.000035555 -0.000018615 -0.000000000 17 1 -0.000014179 -0.000017376 0.000006170 18 1 -0.000014179 -0.000017376 -0.000006170 19 1 0.000016913 0.000028872 -0.000000000 20 1 -0.000061930 0.000019493 0.000000000 21 8 -0.000022735 -0.000090557 0.000000000 22 1 0.000037412 -0.000023324 0.000019248 23 1 0.000037412 -0.000023324 -0.000019248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166955 RMS 0.000047982 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146717 RMS 0.000033415 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 --- -0.00069 0.00142 0.00234 0.00269 0.00402 Eigenvalues --- 0.00842 0.01496 0.01647 0.01772 0.02476 Eigenvalues --- 0.03221 0.04353 0.04486 0.04700 0.06091 Eigenvalues --- 0.06101 0.06171 0.06199 0.06261 0.07290 Eigenvalues --- 0.09435 0.10710 0.11916 0.12363 0.12568 Eigenvalues --- 0.12689 0.13346 0.13419 0.16462 0.16667 Eigenvalues --- 0.16961 0.17171 0.17788 0.17830 0.19877 Eigenvalues --- 0.20710 0.21232 0.23436 0.24172 0.24802 Eigenvalues --- 0.26961 0.30078 0.32087 0.32242 0.32392 Eigenvalues --- 0.32464 0.32582 0.32804 0.33385 0.33435 Eigenvalues --- 0.34288 0.34417 0.34600 0.35489 0.35630 Eigenvalues --- 0.36567 0.37235 0.37798 0.38796 0.43618 Eigenvalues --- 0.46986 0.57687 0.79621 Eigenvalue 1 is -6.88D-04 should be greater than 0.000000 Eigenvector: D36 D38 D37 D27 D29 1 0.42507 0.41175 0.41175 0.31762 0.31104 D28 D25 D23 D33 D35 1 0.31104 -0.23062 -0.21210 0.16000 0.14669 Angle between quadratic step and forces= 38.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047515 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.67D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86169 -0.00001 0.00000 -0.00011 -0.00011 2.86158 R2 2.72221 -0.00001 0.00000 0.00015 0.00015 2.72235 R3 2.06347 -0.00003 0.00000 -0.00009 -0.00009 2.06337 R4 2.06347 -0.00003 0.00000 -0.00009 -0.00009 2.06337 R5 2.06473 -0.00001 0.00000 0.00001 0.00001 2.06475 R6 2.06309 0.00001 0.00000 0.00003 0.00003 2.06312 R7 2.06309 0.00001 0.00000 0.00003 0.00003 2.06312 R8 2.57640 0.00012 0.00000 0.00020 0.00020 2.57659 R9 2.74753 0.00015 0.00000 0.00051 0.00051 2.74804 R10 2.30003 0.00006 0.00000 0.00003 0.00003 2.30005 R11 2.56318 0.00003 0.00000 0.00003 0.00003 2.56321 R12 2.04120 -0.00004 0.00000 -0.00010 -0.00010 2.04110 R13 2.55106 -0.00010 0.00000 -0.00023 -0.00023 2.55083 R14 2.04991 -0.00003 0.00000 -0.00006 -0.00006 2.04985 R15 2.74353 -0.00006 0.00000 -0.00019 -0.00019 2.74335 R16 2.74244 -0.00001 0.00000 0.00006 0.00006 2.74250 R17 2.05721 0.00001 0.00000 0.00003 0.00003 2.05724 R18 2.06911 -0.00001 0.00000 -0.00001 -0.00001 2.06910 R19 2.06911 -0.00001 0.00000 -0.00001 -0.00001 2.06910 R20 2.05723 -0.00001 0.00000 -0.00003 -0.00003 2.05720 R21 2.06898 -0.00002 0.00000 -0.00007 -0.00007 2.06891 R22 2.06898 -0.00002 0.00000 -0.00007 -0.00007 2.06891 A1 1.87972 -0.00004 0.00000 -0.00024 -0.00024 1.87949 A2 1.95201 0.00004 0.00000 0.00029 0.00029 1.95230 A3 1.95201 0.00004 0.00000 0.00029 0.00029 1.95230 A4 1.90160 -0.00001 0.00000 -0.00026 -0.00026 1.90134 A5 1.90160 -0.00001 0.00000 -0.00026 -0.00026 1.90134 A6 1.87607 -0.00001 0.00000 0.00015 0.00014 1.87622 A7 1.91626 -0.00002 0.00000 -0.00009 -0.00009 1.91618 A8 1.93754 0.00003 0.00000 0.00022 0.00022 1.93776 A9 1.93754 0.00003 0.00000 0.00022 0.00022 1.93776 A10 1.89011 -0.00001 0.00000 -0.00018 -0.00018 1.88994 A11 1.89011 -0.00001 0.00000 -0.00018 -0.00018 1.88994 A12 1.89094 -0.00002 0.00000 -0.00002 -0.00002 1.89092 A13 2.02272 0.00002 0.00000 -0.00000 -0.00000 2.02271 A14 1.93790 -0.00003 0.00000 -0.00013 -0.00013 1.93777 A15 2.13366 0.00009 0.00000 0.00030 0.00030 2.13396 A16 2.21162 -0.00006 0.00000 -0.00017 -0.00017 2.21145 A17 2.07407 -0.00002 0.00000 -0.00022 -0.00022 2.07384 A18 2.05820 -0.00004 0.00000 -0.00043 -0.00043 2.05777 A19 2.15092 0.00007 0.00000 0.00065 0.00065 2.15157 A20 2.22131 0.00008 0.00000 0.00040 0.00040 2.22171 A21 2.04931 -0.00005 0.00000 -0.00045 -0.00045 2.04886 A22 2.01256 -0.00002 0.00000 0.00005 0.00005 2.01261 A23 2.11977 -0.00003 0.00000 -0.00009 -0.00009 2.11968 A24 2.09926 -0.00001 0.00000 -0.00015 -0.00015 2.09911 A25 2.06415 0.00004 0.00000 0.00024 0.00024 2.06439 A26 1.91138 -0.00002 0.00000 -0.00010 -0.00010 1.91127 A27 1.94014 0.00000 0.00000 0.00004 0.00004 1.94019 A28 1.94014 0.00000 0.00000 0.00004 0.00004 1.94019 A29 1.89023 0.00001 0.00000 -0.00000 -0.00000 1.89022 A30 1.89023 0.00001 0.00000 -0.00000 -0.00000 1.89022 A31 1.89033 0.00000 0.00000 0.00002 0.00002 1.89035 A32 1.91033 -0.00005 0.00000 -0.00031 -0.00031 1.91002 A33 1.93807 -0.00001 0.00000 -0.00011 -0.00011 1.93797 A34 1.93807 -0.00001 0.00000 -0.00011 -0.00011 1.93797 A35 1.89433 0.00003 0.00000 0.00016 0.00016 1.89449 A36 1.89433 0.00003 0.00000 0.00016 0.00016 1.89449 A37 1.88761 0.00002 0.00000 0.00023 0.00023 1.88783 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05223 -0.00001 0.00000 -0.00014 -0.00014 -1.05236 D3 1.05223 0.00001 0.00000 0.00014 0.00014 1.05236 D4 1.05270 0.00002 0.00000 0.00030 0.00030 1.05300 D5 -3.14112 0.00001 0.00000 0.00016 0.00016 -3.14096 D6 -1.03667 0.00003 0.00000 0.00044 0.00044 -1.03623 D7 -1.05270 -0.00002 0.00000 -0.00030 -0.00030 -1.05300 D8 1.03667 -0.00003 0.00000 -0.00044 -0.00044 1.03623 D9 3.14112 -0.00001 0.00000 -0.00016 -0.00016 3.14096 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.02099 0.00001 0.00000 0.00006 0.00006 -1.02093 D12 1.02099 -0.00001 0.00000 -0.00006 -0.00006 1.02093 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 2.08799 -0.00000 0.00000 -0.00004 -0.00004 2.08795 D29 -2.08799 0.00000 0.00000 0.00004 0.00004 -2.08795 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -1.05360 -0.00000 0.00000 -0.00004 -0.00004 -1.05365 D32 1.05360 0.00000 0.00000 0.00004 0.00004 1.05365 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -1.05048 -0.00001 0.00000 -0.00007 -0.00007 -1.05055 D35 1.05048 0.00001 0.00000 0.00007 0.00007 1.05055 D36 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D37 2.09111 -0.00001 0.00000 -0.00007 -0.00007 2.09104 D38 -2.09111 0.00001 0.00000 0.00007 0.00007 -2.09104 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001681 0.001800 YES RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-2.290743D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4405 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0926 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0917 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3634 -DE/DX = 0.0001 ! ! R9 R(7,8) 1.4539 -DE/DX = 0.0001 ! ! R10 R(7,21) 1.2171 -DE/DX = 0.0001 ! ! R11 R(8,9) 1.3564 -DE/DX = 0.0 ! ! R12 R(8,20) 1.0802 -DE/DX = 0.0 ! ! R13 R(9,10) 1.35 -DE/DX = -0.0001 ! ! R14 R(9,19) 1.0848 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4518 -DE/DX = -0.0001 ! ! R16 R(10,15) 1.4512 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0949 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0949 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0886 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0949 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.7002 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.8417 -DE/DX = 0.0 ! ! A3 A(2,1,23) 111.8417 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.9537 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.9537 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.4909 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.7938 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0126 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0126 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2955 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2955 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.343 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.8932 -DE/DX = 0.0 ! ! A14 A(6,7,8) 111.0336 -DE/DX = 0.0 ! ! A15 A(6,7,21) 122.2499 -DE/DX = 0.0001 ! ! A16 A(8,7,21) 126.7165 -DE/DX = -0.0001 ! ! A17 A(7,8,9) 118.8352 -DE/DX = 0.0 ! ! A18 A(7,8,20) 117.9262 -DE/DX = 0.0 ! ! A19 A(9,8,20) 123.2386 -DE/DX = 0.0001 ! ! A20 A(8,9,10) 127.2719 -DE/DX = 0.0001 ! ! A21 A(8,9,19) 117.417 -DE/DX = -0.0001 ! ! A22 A(10,9,19) 115.3111 -DE/DX = 0.0 ! ! A23 A(9,10,11) 121.4539 -DE/DX = 0.0 ! ! A24 A(9,10,15) 120.2788 -DE/DX = 0.0 ! ! A25 A(11,10,15) 118.2672 -DE/DX = 0.0 ! ! A26 A(10,11,12) 109.5137 -DE/DX = 0.0 ! ! A27 A(10,11,13) 111.1619 -DE/DX = 0.0 ! ! A28 A(10,11,14) 111.1619 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.302 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.302 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.3082 -DE/DX = 0.0 ! ! A32 A(10,15,16) 109.4537 -DE/DX = -0.0001 ! ! A33 A(10,15,17) 111.0434 -DE/DX = 0.0 ! ! A34 A(10,15,18) 111.0434 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.5373 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.5373 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.1519 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.2881 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.2881 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 60.315 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) -179.9731 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) -59.3969 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -60.315 -DE/DX = 0.0 ! ! D8 D(23,1,2,4) 59.3969 -DE/DX = 0.0 ! ! D9 D(23,1,2,5) 179.9731 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(22,1,6,7) -58.4985 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 58.4985 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,21) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,20) 0.0 -DE/DX = 0.0 ! ! D17 D(21,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(21,7,8,20) 180.0 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(7,8,9,19) 0.0 -DE/DX = 0.0 ! ! D21 D(20,8,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(20,8,9,19) 180.0 -DE/DX = 0.0 ! ! D23 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D24 D(8,9,10,15) 0.0 -DE/DX = 0.0 ! ! D25 D(19,9,10,11) 0.0 -DE/DX = 0.0 ! ! D26 D(19,9,10,15) 180.0 -DE/DX = 0.0 ! ! D27 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D28 D(9,10,11,13) 119.6329 -DE/DX = 0.0 ! ! D29 D(9,10,11,14) -119.6329 -DE/DX = 0.0 ! ! D30 D(15,10,11,12) 180.0 -DE/DX = 0.0 ! ! D31 D(15,10,11,13) -60.3671 -DE/DX = 0.0 ! ! D32 D(15,10,11,14) 60.3671 -DE/DX = 0.0 ! ! D33 D(9,10,15,16) 180.0 -DE/DX = 0.0 ! ! D34 D(9,10,15,17) -60.188 -DE/DX = 0.0 ! ! D35 D(9,10,15,18) 60.188 -DE/DX = 0.0 ! ! D36 D(11,10,15,16) 0.0 -DE/DX = 0.0 ! ! D37 D(11,10,15,17) 119.812 -DE/DX = 0.0 ! ! D38 D(11,10,15,18) -119.812 -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 0.160349D+01 0.407566D+01 0.135949D+02 x 0.143992D+01 0.365990D+01 0.122081D+02 y -0.705558D+00 -0.179335D+01 -0.598197D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.112548D+03 0.166780D+02 0.185567D+02 aniso 0.817734D+02 0.121176D+02 0.134826D+02 xx 0.120323D+03 0.178300D+02 0.198385D+02 yx -0.321388D+02 -0.476247D+01 -0.529897D+01 yy 0.142584D+03 0.211287D+02 0.235089D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.747389D+02 0.110752D+02 0.123228D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.11276087 -0.23012453 0.35171563 6 1.10535796 2.25583547 -0.37318498 1 1.18643938 2.42130799 -2.42968056 1 0.02457843 3.85162102 0.36284051 1 3.02871417 2.37959641 0.36284051 8 -0.17600625 -0.35919690 3.07012417 6 -1.22056738 -2.49095705 4.07127510 6 -1.18189855 -2.41204096 6.81740255 6 -2.15199131 -4.39182466 8.12478898 7 -2.28108169 -4.65527476 10.65892019 6 -3.37650266 -6.89083064 11.81188221 1 -4.00943282 -8.18252652 10.34115533 1 -1.99220269 -7.87744249 12.99151668 1 -5.00444377 -6.40144626 12.99151668 6 -1.31587015 -2.68545275 12.30487010 1 -1.58700131 -3.23878237 14.26765477 1 0.70366343 -2.37165814 11.98287593 1 -2.30540899 -0.89721455 11.98287593 1 -2.91763318 -5.95436111 7.04108562 1 -0.37528221 -0.76588305 7.71519110 8 -2.05076531 -4.18524073 2.75586491 1 0.94896843 -1.84496631 -0.37141748 1 -2.03950295 -0.38061722 -0.37141748 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.160349D+01 0.407566D+01 0.135949D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.160349D+01 0.407566D+01 0.135949D+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 0.112548D+03 0.166780D+02 0.185567D+02 aniso 0.817734D+02 0.121176D+02 0.134826D+02 xx 0.821227D+02 0.121693D+02 0.135402D+02 yx 0.150690D+02 0.223300D+01 0.248455D+01 yy 0.105492D+03 0.156323D+02 0.173933D+02 zx -0.125360D+02 -0.185764D+01 -0.206690D+01 zy -0.255836D+02 -0.379110D+01 -0.421817D+01 zz 0.150031D+03 0.222322D+02 0.247367D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\23-M ay-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C7H13O2N ethyl (E)-3-(dimethylamino)acrylate Cs\\0,1\C ,0.107463421,-0.2036721641,0.\C,0.4075941847,1.2806312789,0.\H,-0.5267 380961,1.8470419215,0.\H,0.9802868341,1.564223242,0.8851542025\H,0.980 2868341,1.564223242,-0.8851542025\O,1.3657726035,-0.9049443303,0.\C,1. 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Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 44 minutes 55.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 49.7 seconds. File lengths (MBytes): RWF= 206 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat May 23 09:35:41 2026.